Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12136. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_o pt_B3blah_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=3,28=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60008 -0.70388 1.4525 C 0.60038 0.70406 1.45253 C 0.9906 1.35669 0.29088 C 2.081 0.77116 -0.57438 C 2.08112 -0.77139 -0.57401 C 0.99054 -1.35669 0.2911 H 0.1381 -1.24923 2.27019 H 0.1388 1.24958 2.27031 H 0.83683 2.43022 0.18916 H 2.01816 1.15656 -1.60883 H 2.01879 -1.15735 -1.60827 H 0.83587 -2.42999 0.18885 H 3.05464 -1.13686 -0.18202 H 3.05458 1.13704 -0.18297 C -2.40395 -0.00023 0.32813 C -0.62248 0.69993 -0.9557 C -0.62247 -0.69944 -0.95601 H -3.44952 -0.00037 -0.00432 H -0.29583 1.41471 -1.68665 H -0.29428 -1.41416 -1.68625 H -2.23757 -0.00045 1.4133 O -1.74901 -1.16432 -0.24412 O -1.74942 1.16419 -0.24373 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1418 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1422 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.453 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0733 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4115 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4114 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0453 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1474 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8885 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0413 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.149 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8883 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1153 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.5364 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5034 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 95.246 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.1373 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8084 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.0919 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6452 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.4128 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2137 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3408 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.81 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.4162 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2092 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.0926 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6451 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3392 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0073 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1284 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.5257 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5128 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 95.2418 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.0914 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3552 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.0652 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.067 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.7114 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.7176 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4969 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.8642 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 87.8765 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 101.9385 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7464 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2094 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5593 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.8598 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 87.7957 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 101.9064 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7679 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2239 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5881 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.129 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1319 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.027 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1408 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.102 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0118 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.4149 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.0479 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -65.1129 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -155.5403 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.0031 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 103.9319 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.4438 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.0877 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 65.095 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 155.5266 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.0581 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -103.9346 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.7028 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 158.2954 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -86.8546 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.7456 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.153 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.697 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -68.1333 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 56.4594 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 171.3094 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -57.2737 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 169.2468 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 57.6541 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 63.9714 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -69.5081 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 178.8992 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -179.2913 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 47.2293 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -64.3634 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0206 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.9886 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.6331 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.9426 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0254 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.4037 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6766 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.3555 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0228 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.7244 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 169.6574 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 68.097 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -158.3234 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 45.0584 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -56.5019 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 86.8283 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -69.79 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -171.3503 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 57.2433 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -169.2882 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) -57.6845 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -64.0013 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) 69.4671 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) -178.9292 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) 179.2605 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) -47.271 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) 64.3326 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 124.6483 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -108.2316 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 8.7475 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -124.6551 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 108.2194 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -8.7555 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0194 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -103.4891 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) 110.0132 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) 103.6376 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.1291 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -146.3686 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) -110.0069 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 146.4847 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0131 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) -108.3919 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 5.543 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 159.1541 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) 108.3984 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -5.5219 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -159.2429 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600083 -0.703880 1.452503 2 6 0 0.600378 0.704055 1.452534 3 6 0 0.990595 1.356694 0.290882 4 6 0 2.081001 0.771163 -0.574379 5 6 0 2.081118 -0.771389 -0.574007 6 6 0 0.990542 -1.356687 0.291102 7 1 0 0.138098 -1.249229 2.270185 8 1 0 0.138802 1.249582 2.270313 9 1 0 0.836830 2.430220 0.189164 10 1 0 2.018156 1.156556 -1.608833 11 1 0 2.018792 -1.157350 -1.608274 12 1 0 0.835867 -2.429992 0.188851 13 1 0 3.054641 -1.136856 -0.182015 14 1 0 3.054585 1.137044 -0.182967 15 6 0 -2.403949 -0.000231 0.328127 16 6 0 -0.622483 0.699928 -0.955703 17 6 0 -0.622471 -0.699437 -0.956009 18 1 0 -3.449523 -0.000366 -0.004319 19 1 0 -0.295828 1.414709 -1.686651 20 1 0 -0.294284 -1.414155 -1.686249 21 1 0 -2.237567 -0.000445 1.413302 22 8 0 -1.749014 -1.164315 -0.244122 23 8 0 -1.749418 1.164188 -0.243730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407935 0.000000 3 C 2.397463 1.388396 0.000000 4 C 2.911550 2.511001 1.510135 0.000000 5 C 2.510929 2.911425 2.542835 1.542552 0.000000 6 C 1.388333 2.397459 2.713381 2.542814 1.510081 7 H 1.086020 2.167389 3.381601 3.993545 3.477511 8 H 2.167396 1.086009 2.157585 3.477541 3.993378 9 H 3.387426 2.152129 1.089242 2.209848 3.518662 10 H 3.852782 3.403942 2.169068 1.105700 2.189018 11 H 3.403928 3.852956 3.314272 2.189057 1.105694 12 H 2.152179 3.387418 3.791219 3.518561 2.209879 13 H 2.980599 3.476221 3.271347 2.177719 1.111292 14 H 3.476829 2.980851 2.129045 1.111278 2.177766 15 C 3.283832 3.284249 3.655894 4.639433 4.639435 16 C 3.043814 2.700928 2.141807 2.731173 3.101600 17 C 2.701035 3.044048 2.895582 3.101140 2.731391 18 H 4.360799 4.361230 4.652247 5.613103 5.613111 19 H 3.891704 3.341062 2.359849 2.701965 3.415681 20 H 3.340082 3.890912 3.638346 3.413773 2.700512 21 H 2.923801 2.924345 3.677320 4.816252 4.816097 22 O 2.934075 3.448056 3.761273 4.303970 3.864340 23 O 3.447759 2.934378 2.798310 3.864700 4.304480 6 7 8 9 10 6 C 0.000000 7 H 2.157540 0.000000 8 H 3.381623 2.498811 0.000000 9 H 3.791396 4.284533 2.492455 0.000000 10 H 3.313930 4.936517 4.311427 2.500109 0.000000 11 H 2.169023 4.311368 4.936712 4.183118 2.313906 12 H 1.089203 2.492596 4.284583 4.860212 4.182440 13 H 2.129007 3.812104 4.495677 4.216692 2.893069 14 H 3.271652 4.496460 3.812222 2.594075 1.762856 15 C 3.655669 3.434179 3.435069 4.053277 4.964371 16 C 2.895866 3.845003 3.359889 2.536577 2.758272 17 C 2.142212 3.359920 3.845434 3.638095 3.292993 18 H 4.651995 4.427646 4.428589 4.931329 5.814503 19 H 3.639628 4.789719 3.984186 2.415131 2.329640 20 H 2.358813 3.983406 4.789305 4.424456 3.458602 21 H 3.676875 2.817356 2.818540 4.105918 5.346319 22 O 2.797970 3.144860 3.963979 4.449158 4.630383 23 O 3.761414 3.963214 3.145327 2.911857 4.007266 11 12 13 14 15 11 H 0.000000 12 H 2.499717 0.000000 13 H 1.762844 2.594745 0.000000 14 H 2.892855 4.217191 2.273900 0.000000 15 C 4.964797 4.052104 5.598961 5.599125 0.000000 16 C 3.294186 3.637745 4.182536 3.782727 2.304791 17 C 2.758877 2.536193 3.783062 4.182224 2.304682 18 H 5.814959 4.930007 6.605099 6.605228 1.097153 19 H 3.461083 4.424926 4.472142 3.682856 3.241228 20 H 2.328594 2.413538 3.681700 4.470279 3.241539 21 H 5.346489 4.104629 5.643043 5.643477 1.097856 22 O 4.007159 2.910501 4.804135 5.326777 1.453100 23 O 4.631514 4.448478 5.327063 4.804464 1.453032 16 17 18 19 20 16 C 0.000000 17 C 1.399365 0.000000 18 H 3.063935 3.063762 0.000000 19 H 1.073266 2.260563 3.844278 0.000000 20 H 2.260699 1.073210 3.844895 2.828864 0.000000 21 H 2.951475 2.951400 1.865070 3.922081 3.922007 22 O 2.291467 1.411380 2.074612 3.293024 2.063587 23 O 1.411533 2.291386 2.074575 2.063421 3.293346 21 22 23 21 H 0.000000 22 O 2.083346 0.000000 23 O 2.083366 2.328503 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600083 -0.703880 1.452503 2 6 0 0.600378 0.704055 1.452534 3 6 0 0.990595 1.356694 0.290882 4 6 0 2.081001 0.771163 -0.574379 5 6 0 2.081118 -0.771389 -0.574007 6 6 0 0.990542 -1.356687 0.291102 7 1 0 0.138098 -1.249229 2.270185 8 1 0 0.138802 1.249582 2.270313 9 1 0 0.836830 2.430220 0.189164 10 1 0 2.018156 1.156556 -1.608833 11 1 0 2.018792 -1.157350 -1.608274 12 1 0 0.835867 -2.429992 0.188851 13 1 0 3.054641 -1.136856 -0.182015 14 1 0 3.054585 1.137044 -0.182967 15 6 0 -2.403949 -0.000231 0.328127 16 6 0 -0.622483 0.699928 -0.955703 17 6 0 -0.622471 -0.699437 -0.956009 18 1 0 -3.449523 -0.000366 -0.004319 19 1 0 -0.295828 1.414709 -1.686651 20 1 0 -0.294284 -1.414155 -1.686249 21 1 0 -2.237567 -0.000445 1.413302 22 8 0 -1.749014 -1.164315 -0.244122 23 8 0 -1.749418 1.164188 -0.243730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533540 1.0814460 0.9942966 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.133992708522 -1.330140288512 2.744833084604 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.133992708522 -1.330140288512 2.744833084604 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.133992708522 -1.330140288512 2.744833084604 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.133992708522 -1.330140288512 2.744833084604 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.134549952933 1.330471274439 2.744891666114 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.134549952933 1.330471274439 2.744891666114 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.134549952933 1.330471274439 2.744891666114 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.134549952933 1.330471274439 2.744891666114 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.871953111125 2.563780310384 0.549687524395 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.871953111125 2.563780310384 0.549687524395 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.871953111125 2.563780310384 0.549687524395 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.871953111125 2.563780310384 0.549687524395 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.932521918269 1.457287252169 -1.085418799072 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.932521918269 1.457287252169 -1.085418799072 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.932521918269 1.457287252169 -1.085418799072 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.932521918269 1.457287252169 -1.085418799072 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.932743262519 -1.457713573547 -1.084715820950 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.932743262519 -1.457713573547 -1.084715820950 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.932743262519 -1.457713573547 -1.084715820950 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.932743262519 -1.457713573547 -1.084715820950 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.871853388873 -2.563766673800 0.550103264144 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.871853388873 -2.563766673800 0.550103264144 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.871853388873 -2.563766673800 0.550103264144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.871853388873 -2.563766673800 0.550103264144 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.260967668094 -2.360700619118 4.290028128394 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.260967668094 -2.360700619118 4.290028128394 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.262297636318 2.361367828836 4.290270013339 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.262297636318 2.361367828836 4.290270013339 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.581379200897 4.592450422365 0.357468361610 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.581379200897 4.592450422365 0.357468361610 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.813762017914 2.185574465666 -3.040253556140 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.813762017914 2.185574465666 -3.040253556140 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.814964253186 -2.187074171473 -3.039197199232 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.814964253186 -2.187074171473 -3.039197199232 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.579560170639 -4.592019205553 0.356876877331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.579560170639 -4.592019205553 0.356876877331 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.772435174937 -2.148345958716 -0.343958294668 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.772435174937 -2.148345958716 -0.343958294668 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.772328987210 2.148702294844 -0.345757313947 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.772328987210 2.148702294844 -0.345757313947 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542805178251 -0.000436864474 0.620070374214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542805178251 -0.000436864474 0.620070374214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542805178251 -0.000436864474 0.620070374214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542805178251 -0.000436864474 0.620070374214 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176322434995 1.322672179440 -1.806016726968 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.176322434995 1.322672179440 -1.806016726968 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.176322434995 1.322672179440 -1.806016726968 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176322434995 1.322672179440 -1.806016726968 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.176299534851 -1.321744430503 -1.806594983165 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.176299534851 -1.321744430503 -1.806594983165 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.176299534851 -1.321744430503 -1.806594983165 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.176299534851 -1.321744430503 -1.806594983165 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.518653689895 -0.000692144444 -0.008161519759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.518653689895 -0.000692144444 -0.008161519759 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.559034059183 2.673412566586 -3.187308264349 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.559034059183 2.673412566586 -3.187308264349 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.556115870362 -2.672365660347 -3.186548594443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.556115870362 -2.672365660347 -3.186548594443 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.228388764775 -0.000841239301 2.670753930469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.228388764775 -0.000841239301 2.670753930469 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305157207546 -2.200236715577 -0.461323515603 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.305157207546 -2.200236715577 -0.461323515603 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.305157207546 -2.200236715577 -0.461323515603 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305157207546 -2.200236715577 -0.461323515603 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305921028685 2.199996253961 -0.460582742959 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.305921028685 2.199996253961 -0.460582742959 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.305921028685 2.199996253961 -0.460582742959 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305921028685 2.199996253961 -0.460582742959 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6047426816 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485112488 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16392 -19.16389 -10.28646 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42537 -0.41045 -0.39913 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12970 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17115 0.17747 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32775 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53578 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68823 0.70220 0.72660 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77588 0.80106 0.81625 0.83723 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84879 0.86325 0.86488 0.88052 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89327 0.90781 0.93824 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02985 Alpha virt. eigenvalues -- 1.06450 1.08626 1.12203 1.14493 1.14722 Alpha virt. eigenvalues -- 1.19661 1.22464 1.23176 1.24550 1.29743 Alpha virt. eigenvalues -- 1.34488 1.37465 1.43126 1.44009 1.46362 Alpha virt. eigenvalues -- 1.47630 1.48044 1.54390 1.58076 1.63308 Alpha virt. eigenvalues -- 1.65284 1.65738 1.71051 1.72672 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85419 1.86719 1.89053 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97107 1.98519 1.99430 Alpha virt. eigenvalues -- 2.01702 2.02783 2.02907 2.07052 2.09496 Alpha virt. eigenvalues -- 2.12025 2.15209 2.17238 2.19874 2.24162 Alpha virt. eigenvalues -- 2.24888 2.28816 2.29747 2.31930 2.32811 Alpha virt. eigenvalues -- 2.36716 2.40700 2.41055 2.44793 2.45850 Alpha virt. eigenvalues -- 2.46218 2.51501 2.54839 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65855 2.68553 2.69543 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83975 2.85341 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12533 3.13299 4.01600 4.11850 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28716 4.39000 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16389 -10.28646 -10.24269 -10.24215 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 2 2S 0.00006 -0.00006 -0.00013 -0.00024 0.00048 3 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 6 3S -0.00066 0.00064 0.00131 -0.00003 -0.00142 7 3PX 0.00005 -0.00004 -0.00006 -0.00006 0.00032 8 3PY -0.00022 0.00018 -0.00025 0.00031 -0.00161 9 3PZ 0.00024 -0.00018 -0.00036 -0.00016 -0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00014 0.00018 11 4YY 0.00006 -0.00001 -0.00006 -0.00013 0.00015 12 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 0.00011 13 4XY 0.00001 -0.00002 0.00002 -0.00006 0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00006 -0.00005 15 4YZ 0.00001 -0.00001 0.00001 0.00004 0.00003 16 2 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 17 2S -0.00006 0.00005 -0.00013 -0.00024 -0.00048 18 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 19 2PY 0.00000 0.00002 0.00002 0.00005 -0.00004 20 2PZ 0.00000 -0.00003 -0.00001 0.00016 0.00016 21 3S 0.00072 -0.00058 0.00131 -0.00005 0.00143 22 3PX -0.00005 0.00005 -0.00006 -0.00006 -0.00032 23 3PY -0.00020 0.00020 0.00025 -0.00030 -0.00161 24 3PZ -0.00021 0.00021 -0.00036 -0.00015 0.00003 25 4XX -0.00004 0.00006 -0.00011 -0.00013 -0.00018 26 4YY -0.00002 0.00005 -0.00006 -0.00012 -0.00015 27 4ZZ -0.00002 0.00004 -0.00004 -0.00011 -0.00011 28 4XY 0.00002 -0.00001 -0.00002 0.00006 0.00008 29 4XZ 0.00000 0.00002 -0.00002 0.00006 0.00005 30 4YZ 0.00001 -0.00001 -0.00001 -0.00004 0.00002 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 32 2S 0.00003 -0.00010 0.00017 -0.00047 -0.00101 33 2PX 0.00000 -0.00007 -0.00002 0.00004 -0.00003 34 2PY 0.00001 0.00000 -0.00004 0.00005 0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 36 3S -0.00036 0.00088 -0.00123 0.00199 0.00439 37 3PX 0.00006 0.00025 0.00029 -0.00110 -0.00155 38 3PY 0.00018 -0.00032 0.00060 -0.00030 -0.00117 39 3PZ -0.00006 -0.00033 -0.00042 -0.00013 0.00011 40 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00002 0.00005 -0.00011 -0.00018 43 4XY -0.00001 -0.00002 -0.00003 0.00010 0.00017 44 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 45 4YZ 0.00001 0.00002 0.00001 0.00001 0.00004 46 4 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 47 2S -0.00004 0.00013 -0.00005 -0.00012 -0.00011 48 2PX 0.00001 -0.00001 0.00001 0.00014 0.00014 49 2PY -0.00002 -0.00002 0.00004 0.00003 -0.00001 50 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 51 3S 0.00034 -0.00095 0.00014 0.00028 -0.00031 52 3PX -0.00020 0.00048 -0.00023 -0.00036 -0.00040 53 3PY -0.00015 0.00003 -0.00017 0.00004 0.00019 54 3PZ 0.00002 -0.00012 0.00008 -0.00035 -0.00053 55 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 56 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 58 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 59 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 60 4YZ 0.00000 -0.00001 -0.00001 0.00002 0.00006 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 62 2S 0.00014 -0.00002 -0.00005 -0.00012 0.00011 63 2PX -0.00001 0.00001 0.00001 0.00014 -0.00013 64 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 65 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 66 3S -0.00098 0.00022 0.00014 0.00027 0.00031 67 3PX 0.00050 -0.00014 -0.00023 -0.00036 0.00039 68 3PY -0.00004 0.00015 0.00017 -0.00005 0.00019 69 3PZ -0.00012 0.00000 0.00008 -0.00035 0.00053 70 4XX 0.00000 0.00000 0.00000 -0.00004 0.00002 71 4YY 0.00003 0.00000 -0.00003 -0.00006 0.00005 72 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 73 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 74 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 75 4YZ 0.00001 0.00000 0.00001 -0.00003 0.00006 76 6 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 77 2S -0.00010 0.00001 0.00017 -0.00048 0.00101 78 2PX -0.00007 -0.00001 -0.00002 0.00004 0.00003 79 2PY 0.00000 -0.00001 0.00004 -0.00005 0.00009 80 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 81 3S 0.00091 -0.00025 -0.00123 0.00203 -0.00437 82 3PX 0.00024 0.00009 0.00029 -0.00111 0.00154 83 3PY 0.00034 -0.00014 -0.00060 0.00031 -0.00116 84 3PZ -0.00032 -0.00010 -0.00042 -0.00013 -0.00011 85 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 86 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 87 4ZZ 0.00002 0.00001 0.00005 -0.00011 0.00018 88 4XY 0.00002 0.00001 0.00004 -0.00010 0.00017 89 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 90 4YZ -0.00002 -0.00001 -0.00001 -0.00001 0.00004 91 7 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 92 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 93 8 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 94 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 95 9 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 96 2S -0.00003 0.00003 -0.00016 -0.00016 -0.00019 97 10 H 1S -0.00002 0.00007 -0.00002 -0.00005 -0.00005 98 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 99 11 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 100 2S -0.00003 0.00001 0.00006 -0.00037 0.00027 101 12 H 1S 0.00002 0.00000 0.00001 -0.00011 0.00014 102 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 103 13 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 104 2S -0.00009 0.00004 0.00008 0.00039 -0.00042 105 14 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 106 2S 0.00005 -0.00009 0.00008 0.00039 0.00043 107 15 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 108 2S 0.00018 0.00021 0.04856 -0.00063 0.00000 109 2PX 0.00012 0.00014 0.00075 0.00005 0.00000 110 2PY -0.00030 0.00026 0.00000 0.00000 -0.00012 111 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 112 3S -0.00181 -0.00205 -0.01419 0.00283 0.00001 113 3PX -0.00038 -0.00043 -0.00099 0.00136 0.00001 114 3PY 0.00081 -0.00071 0.00000 0.00000 -0.00018 115 3PZ 0.00039 0.00044 0.00022 -0.00067 0.00000 116 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 117 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 119 4XY -0.00013 0.00011 0.00000 0.00000 0.00000 120 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 121 4YZ 0.00013 -0.00011 0.00000 0.00000 -0.00002 122 16 C 1S -0.00001 0.00000 -0.00015 0.69857 0.70594 123 2S 0.00005 0.00025 -0.00042 0.03452 0.03599 124 2PX 0.00006 -0.00027 -0.00001 -0.00032 -0.00028 125 2PY 0.00001 0.00015 0.00014 0.00022 -0.00013 126 2PZ -0.00004 0.00017 0.00000 0.00053 0.00063 127 3S 0.00027 -0.00208 0.00097 -0.00796 -0.02105 128 3PX -0.00052 0.00109 -0.00072 -0.00015 0.00040 129 3PY 0.00002 -0.00074 -0.00052 -0.00081 0.00507 130 3PZ 0.00042 -0.00071 0.00075 -0.00101 -0.00367 131 4XX -0.00005 0.00013 0.00007 -0.00630 -0.00608 132 4YY -0.00011 0.00009 -0.00004 -0.00634 -0.00575 133 4ZZ -0.00004 0.00005 -0.00006 -0.00630 -0.00604 134 4XY -0.00001 -0.00009 0.00004 -0.00007 0.00005 135 4XZ 0.00002 -0.00007 -0.00015 -0.00017 -0.00015 136 4YZ 0.00002 0.00007 0.00001 -0.00011 -0.00003 137 17 C 1S 0.00000 -0.00001 -0.00015 0.70558 -0.69893 138 2S 0.00024 0.00008 -0.00042 0.03488 -0.03564 139 2PX -0.00028 0.00003 -0.00001 -0.00032 0.00027 140 2PY -0.00015 -0.00003 -0.00014 -0.00022 -0.00013 141 2PZ 0.00017 -0.00002 0.00000 0.00054 -0.00063 142 3S -0.00210 0.00001 0.00098 -0.00816 0.02097 143 3PX 0.00114 -0.00038 -0.00072 -0.00015 -0.00040 144 3PY 0.00073 0.00008 0.00052 0.00076 0.00507 145 3PZ -0.00075 0.00033 0.00075 -0.00106 0.00366 146 4XX 0.00014 -0.00003 0.00007 -0.00637 0.00602 147 4YY 0.00010 -0.00010 -0.00004 -0.00640 0.00569 148 4ZZ 0.00006 -0.00003 -0.00006 -0.00636 0.00597 149 4XY 0.00009 0.00003 -0.00004 0.00007 0.00005 150 4XZ -0.00008 0.00001 -0.00015 -0.00017 0.00015 151 4YZ -0.00007 -0.00003 -0.00001 0.00011 -0.00003 152 18 H 1S 0.00011 0.00013 -0.00019 -0.00008 0.00000 153 2S 0.00005 0.00006 0.00242 0.00011 0.00000 154 19 H 1S 0.00006 0.00011 0.00006 -0.00022 -0.00011 155 2S 0.00011 0.00010 0.00034 0.00161 0.00053 156 20 H 1S 0.00010 0.00007 0.00006 -0.00022 0.00011 157 2S 0.00008 0.00013 0.00034 0.00161 -0.00051 158 21 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 159 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 160 22 O 1S 0.99076 0.06229 -0.00008 -0.00004 0.00015 161 2S 0.02567 0.00167 -0.00008 0.00002 0.00046 162 2PX 0.00024 0.00001 0.00008 -0.00008 0.00005 163 2PY 0.00086 0.00004 0.00000 0.00003 0.00004 164 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 165 3S 0.01300 0.00067 0.00171 0.00049 -0.00428 166 3PX 0.00038 -0.00008 -0.00059 0.00046 -0.00080 167 3PY 0.00038 0.00013 -0.00011 -0.00059 -0.00050 168 3PZ -0.00015 0.00000 0.00043 -0.00024 0.00001 169 4XX -0.00818 -0.00049 -0.00019 -0.00020 0.00042 170 4YY -0.00825 -0.00055 -0.00051 -0.00005 0.00042 171 4ZZ -0.00817 -0.00049 -0.00007 -0.00009 0.00036 172 4XY 0.00001 -0.00001 0.00017 -0.00009 0.00015 173 4XZ 0.00003 0.00003 0.00017 0.00028 -0.00034 174 4YZ -0.00002 0.00000 -0.00018 0.00005 -0.00012 175 23 O 1S -0.06228 0.99076 -0.00008 -0.00004 -0.00015 176 2S -0.00155 0.02568 -0.00008 0.00002 -0.00046 177 2PX -0.00002 0.00024 0.00008 -0.00008 -0.00005 178 2PY 0.00007 -0.00085 0.00000 -0.00003 0.00004 179 2PZ 0.00002 -0.00009 -0.00006 0.00007 0.00001 180 3S -0.00097 0.01299 0.00171 0.00044 0.00429 181 3PX -0.00012 0.00037 -0.00059 0.00045 0.00080 182 3PY -0.00008 -0.00039 0.00011 0.00060 -0.00050 183 3PZ 0.00002 -0.00015 0.00043 -0.00024 -0.00002 184 4XX 0.00053 -0.00817 -0.00019 -0.00019 -0.00042 185 4YY 0.00048 -0.00825 -0.00051 -0.00004 -0.00042 186 4ZZ 0.00054 -0.00817 -0.00007 -0.00008 -0.00036 187 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 188 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 189 4YZ 0.00000 0.00001 0.00018 -0.00005 -0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.00130 0.01425 -0.00570 0.00344 0.71220 2 2S -0.00006 0.00019 -0.00029 0.00030 0.03555 3 2PX -0.00003 -0.00014 -0.00003 0.00001 -0.00016 4 2PY -0.00005 0.00013 -0.00010 -0.00001 -0.00010 5 2PZ 0.00013 0.00010 0.00002 -0.00013 -0.00030 6 3S -0.00342 0.00988 -0.00123 0.00294 -0.00854 7 3PX -0.00105 0.00220 -0.00014 0.00078 0.00011 8 3PY -0.00052 -0.00020 0.00019 0.00031 0.00062 9 3PZ 0.00208 -0.00519 0.00040 -0.00120 0.00133 10 4XX -0.00009 -0.00027 0.00004 0.00002 -0.00672 11 4YY 0.00001 -0.00029 0.00006 0.00000 -0.00678 12 4ZZ -0.00007 -0.00028 0.00006 -0.00002 -0.00663 13 4XY 0.00000 0.00010 -0.00001 -0.00002 0.00001 14 4XZ 0.00000 0.00000 -0.00005 0.00003 -0.00012 15 4YZ -0.00003 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0.01387 119 4XY 0.01753 120 4XZ 0.00775 121 4YZ 0.01664 122 16 C 1S 1.99235 123 2S 0.70388 124 2PX 0.59059 125 2PY 0.75212 126 2PZ 0.65205 127 3S 0.49980 128 3PX 0.22997 129 3PY 0.17300 130 3PZ 0.28456 131 4XX -0.00429 132 4YY 0.00769 133 4ZZ -0.00638 134 4XY 0.01188 135 4XZ 0.01191 136 4YZ 0.01307 137 17 C 1S 1.99235 138 2S 0.70388 139 2PX 0.59068 140 2PY 0.75213 141 2PZ 0.65203 142 3S 0.49969 143 3PX 0.22986 144 3PY 0.17290 145 3PZ 0.28474 146 4XX -0.00428 147 4YY 0.00769 148 4ZZ -0.00641 149 4XY 0.01190 150 4XZ 0.01192 151 4YZ 0.01306 152 18 H 1S 0.53920 153 2S 0.31089 154 19 H 1S 0.53159 155 2S 0.30284 156 20 H 1S 0.53159 157 2S 0.30279 158 21 H 1S 0.53879 159 2S 0.31008 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91391 163 2PY 0.95087 164 2PZ 1.03252 165 3S 1.02314 166 3PX 0.50559 167 3PY 0.56739 168 3PZ 0.59987 169 4XX 0.00218 170 4YY -0.00149 171 4ZZ -0.00786 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91388 178 2PY 0.95079 179 2PZ 1.03260 180 3S 1.02314 181 3PX 0.50564 182 3PY 0.56734 183 3PZ 0.59996 184 4XX 0.00219 185 4YY -0.00149 186 4ZZ -0.00787 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882493 0.551382 -0.040457 -0.029310 -0.024941 0.528043 2 C 0.551382 4.882718 0.527931 -0.024928 -0.029295 -0.040494 3 C -0.040457 0.527931 5.034175 0.365863 -0.038504 -0.023545 4 C -0.029310 -0.024928 0.365863 5.086140 0.334348 -0.038507 5 C -0.024941 -0.029295 -0.038504 0.334348 5.085996 0.365928 6 C 0.528043 -0.040494 -0.023545 -0.038507 0.365928 5.034276 7 H 0.368954 -0.050680 0.005937 -0.000132 0.005176 -0.050525 8 H -0.050664 0.368950 -0.050514 0.005177 -0.000131 0.005938 9 H 0.006846 -0.036896 0.361984 -0.051167 0.005493 0.000279 10 H 0.000771 0.004049 -0.039171 0.359004 -0.030684 0.002019 11 H 0.004050 0.000771 0.002020 -0.030678 0.359029 -0.039162 12 H -0.036888 0.006848 0.000277 0.005494 -0.051172 0.361977 13 H -0.006291 0.002367 0.002073 -0.035449 0.363293 -0.033034 14 H 0.002363 -0.006285 -0.033012 0.363281 -0.035420 0.002073 15 C -0.000113 -0.000105 0.000364 -0.000034 -0.000034 0.000363 16 C -0.036050 -0.021733 0.159156 -0.025171 -0.012969 -0.012646 17 C -0.021677 -0.036116 -0.012650 -0.012996 -0.025122 0.159056 18 H 0.000462 0.000462 -0.000134 0.000005 0.000005 -0.000134 19 H 0.001386 0.000174 -0.034833 -0.002552 0.000141 0.002268 20 H 0.000164 0.001388 0.002270 0.000142 -0.002549 -0.034860 21 H -0.000758 -0.000771 0.001404 -0.000039 -0.000039 0.001403 22 O 0.003091 0.002960 -0.000167 0.000257 0.000866 -0.032993 23 O 0.002949 0.003103 -0.032957 0.000865 0.000257 -0.000166 7 8 9 10 11 12 1 C 0.368954 -0.050664 0.006846 0.000771 0.004050 -0.036888 2 C -0.050680 0.368950 -0.036896 0.004049 0.000771 0.006848 3 C 0.005937 -0.050514 0.361984 -0.039171 0.002020 0.000277 4 C -0.000132 0.005177 -0.051167 0.359004 -0.030678 0.005494 5 C 0.005176 -0.000131 0.005493 -0.030684 0.359029 -0.051172 6 C -0.050525 0.005938 0.000279 0.002019 -0.039162 0.361977 7 H 0.612724 -0.007234 -0.000140 0.000015 -0.000175 -0.007365 8 H -0.007234 0.612705 -0.007364 -0.000175 0.000015 -0.000140 9 H -0.000140 -0.007364 0.607359 -0.001360 -0.000179 -0.000004 10 H 0.000015 -0.000175 -0.001360 0.627304 -0.012259 -0.000179 11 H -0.000175 0.000015 -0.000179 -0.012259 0.627269 -0.001369 12 H -0.007365 -0.000140 -0.000004 -0.000179 -0.001369 0.607341 13 H -0.000024 0.000005 -0.000119 0.004908 -0.042686 -0.000896 14 H 0.000006 -0.000024 -0.000901 -0.042683 0.004902 -0.000119 15 C -0.000236 -0.000234 -0.000118 -0.000011 -0.000011 -0.000118 16 C 0.000524 0.000655 -0.014477 -0.006427 0.000639 0.001638 17 C 0.000660 0.000523 0.001638 0.000643 -0.006434 -0.014498 18 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 19 H 0.000013 -0.000176 -0.000544 0.008626 -0.000585 -0.000062 20 H -0.000176 0.000013 -0.000062 -0.000588 0.008638 -0.000546 21 H 0.001131 0.001125 -0.000006 -0.000003 -0.000003 -0.000006 22 O 0.000093 -0.000045 -0.000020 -0.000005 0.000187 0.001674 23 O -0.000046 0.000096 0.001663 0.000187 -0.000005 -0.000020 13 14 15 16 17 18 1 C -0.006291 0.002363 -0.000113 -0.036050 -0.021677 0.000462 2 C 0.002367 -0.006285 -0.000105 -0.021733 -0.036116 0.000462 3 C 0.002073 -0.033012 0.000364 0.159156 -0.012650 -0.000134 4 C -0.035449 0.363281 -0.000034 -0.025171 -0.012996 0.000005 5 C 0.363293 -0.035420 -0.000034 -0.012969 -0.025122 0.000005 6 C -0.033034 0.002073 0.000363 -0.012646 0.159056 -0.000134 7 H -0.000024 0.000006 -0.000236 0.000524 0.000660 -0.000005 8 H 0.000005 -0.000024 -0.000234 0.000655 0.000523 -0.000005 9 H -0.000119 -0.000901 -0.000118 -0.014477 0.001638 0.000001 10 H 0.004908 -0.042683 -0.000011 -0.006427 0.000643 0.000000 11 H -0.042686 0.004902 -0.000011 0.000639 -0.006434 0.000000 12 H -0.000896 -0.000119 -0.000118 0.001638 -0.014498 0.000001 13 H 0.608942 -0.011026 0.000001 0.000493 0.002910 0.000000 14 H -0.011026 0.608914 0.000001 0.002910 0.000493 0.000000 15 C 0.000001 0.000001 4.669252 -0.053360 -0.053312 0.355664 16 C 0.000493 0.002910 -0.053360 4.932016 0.471483 0.004163 17 C 0.002910 0.000493 -0.053312 0.471483 4.932008 0.004152 18 H 0.000000 0.000000 0.355664 0.004163 0.004152 0.620083 19 H 0.000025 -0.000343 0.005551 0.367984 -0.040668 0.000066 20 H -0.000344 0.000025 0.005552 -0.040674 0.367987 0.000066 21 H 0.000002 0.000002 0.361529 0.003746 0.003752 -0.059681 22 O -0.000042 -0.000001 0.250612 -0.036311 0.226592 -0.037536 23 O -0.000001 -0.000042 0.250666 0.226592 -0.036293 -0.037549 19 20 21 22 23 1 C 0.001386 0.000164 -0.000758 0.003091 0.002949 2 C 0.000174 0.001388 -0.000771 0.002960 0.003103 3 C -0.034833 0.002270 0.001404 -0.000167 -0.032957 4 C -0.002552 0.000142 -0.000039 0.000257 0.000865 5 C 0.000141 -0.002549 -0.000039 0.000866 0.000257 6 C 0.002268 -0.034860 0.001403 -0.032993 -0.000166 7 H 0.000013 -0.000176 0.001131 0.000093 -0.000046 8 H -0.000176 0.000013 0.001125 -0.000045 0.000096 9 H -0.000544 -0.000062 -0.000006 -0.000020 0.001663 10 H 0.008626 -0.000588 -0.000003 -0.000005 0.000187 11 H -0.000585 0.008638 -0.000003 0.000187 -0.000005 12 H -0.000062 -0.000546 -0.000006 0.001674 -0.000020 13 H 0.000025 -0.000344 0.000002 -0.000042 -0.000001 14 H -0.000343 0.000025 0.000002 -0.000001 -0.000042 15 C 0.005551 0.005552 0.361529 0.250612 0.250666 16 C 0.367984 -0.040674 0.003746 -0.036311 0.226592 17 C -0.040668 0.367987 0.003752 0.226592 -0.036293 18 H 0.000066 0.000066 -0.059681 -0.037536 -0.037549 19 H 0.562681 -0.001619 -0.000345 0.002057 -0.034818 20 H -0.001619 0.562638 -0.000344 -0.034796 0.002059 21 H -0.000345 -0.000344 0.626092 -0.044662 -0.044657 22 O 0.002057 -0.034796 -0.044662 8.234605 -0.040875 23 O -0.034818 0.002059 -0.044657 -0.040875 8.234601 Mulliken charges: 1 1 C -0.105807 2 C -0.105796 3 C -0.157509 4 C -0.269614 5 C -0.269673 6 C -0.157557 7 H 0.121506 8 H 0.121506 9 H 0.128095 10 H 0.126020 11 H 0.126025 12 H 0.128131 13 H 0.144893 14 H 0.144886 15 C 0.208129 16 C 0.087817 17 C 0.087868 18 H 0.149913 19 H 0.165572 20 H 0.165617 21 H 0.151127 22 O -0.495540 23 O -0.495610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015699 2 C 0.015709 3 C -0.029414 4 C 0.001293 5 C 0.001246 6 C -0.029427 15 C 0.509169 16 C 0.253389 17 C 0.253485 22 O -0.495540 23 O -0.495610 APT charges: 1 1 C -0.497513 2 C -0.497321 3 C -0.482515 4 C -0.945760 5 C -0.946018 6 C -0.481882 7 H 0.489177 8 H 0.489284 9 H 0.466702 10 H 0.407655 11 H 0.407815 12 H 0.466415 13 H 0.558142 14 H 0.558222 15 C -0.524159 16 C -0.354113 17 C -0.353347 18 H 0.634377 19 H 0.483390 20 H 0.483007 21 H 0.304452 22 O -0.333004 23 O -0.333006 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008336 2 C -0.008037 3 C -0.015813 4 C 0.020117 5 C 0.019939 6 C -0.015466 15 C 0.414670 16 C 0.129277 17 C 0.129660 22 O -0.333004 23 O -0.333006 Electronic spatial extent (au): = 1410.8899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4381 Y= -0.0005 Z= -0.6644 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6248 YY= -66.2816 ZZ= -62.7811 XY= 0.0022 XZ= -3.8740 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0623 YY= -1.7191 ZZ= 1.7814 XY= 0.0022 XZ= -3.8740 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3717 YYY= 0.0031 ZZZ= -3.1486 XYY= 4.3891 XXY= -0.0039 XXZ= 2.3023 XZZ= -9.7997 YZZ= 0.0018 YYZ= -2.9586 XYZ= 0.0067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6871 YYYY= -455.1767 ZZZZ= -374.2085 XXXY= 0.0232 XXXZ= -9.5878 YYYX= 0.0079 YYYZ= 0.0054 ZZZX= -10.5895 ZZZY= 0.0000 XXYY= -266.3752 XXZZ= -239.5870 YYZZ= -133.3008 XXYZ= -0.0032 YYXZ= -2.6225 ZZXY= -0.0059 N-N= 6.586047426816D+02 E-N=-2.482278446743D+03 KE= 4.957890555799D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163920 29.027136 2 O -19.163890 29.027143 3 O -10.286459 15.889739 4 O -10.242686 15.882574 5 O -10.242150 15.893709 6 O -10.187141 15.884709 7 O -10.187120 15.886291 8 O -10.186834 15.885227 9 O -10.186669 15.891345 10 O -10.168967 15.876891 11 O -10.168459 15.886272 12 O -1.082301 2.281189 13 O -0.993388 2.765547 14 O -0.837183 1.387757 15 O -0.757763 1.701609 16 O -0.738130 1.479144 17 O -0.733936 1.508588 18 O -0.638594 1.878888 19 O -0.608261 1.658108 20 O -0.605051 1.474540 21 O -0.588938 1.404269 22 O -0.528069 1.220391 23 O -0.500990 1.094802 24 O -0.491877 1.131419 25 O -0.473672 1.379848 26 O -0.455840 1.073786 27 O -0.443117 1.579158 28 O -0.425372 1.499224 29 O -0.410446 1.463130 30 O -0.399135 1.225081 31 O -0.392706 1.412332 32 O -0.383718 1.619560 33 O -0.360429 1.478062 34 O -0.355804 1.406766 35 O -0.342291 2.175822 36 O -0.331822 1.831946 37 O -0.323116 1.599447 38 O -0.319422 1.390230 39 O -0.273360 1.543179 40 O -0.198836 1.477051 41 O -0.186865 1.722621 42 V 0.005912 1.530627 43 V 0.019113 1.559257 44 V 0.078062 0.905477 45 V 0.101099 1.301805 46 V 0.106972 1.765955 47 V 0.113311 0.959999 48 V 0.129695 1.412672 49 V 0.136531 1.020828 50 V 0.141428 1.650800 51 V 0.145586 1.326854 52 V 0.165784 1.506826 53 V 0.171154 1.265914 54 V 0.177466 2.081984 55 V 0.186047 1.325676 56 V 0.193990 1.257379 57 V 0.201047 1.189946 58 V 0.204922 1.857417 59 V 0.242650 1.294838 60 V 0.243549 1.344129 61 V 0.246197 1.480014 62 V 0.309016 1.659760 63 V 0.313262 1.479186 64 V 0.327747 1.969925 65 V 0.360821 2.360656 66 V 0.434735 1.985481 67 V 0.467520 1.773576 68 V 0.477477 1.914387 69 V 0.497651 1.772985 70 V 0.506209 2.037387 71 V 0.524940 2.185247 72 V 0.535785 2.539130 73 V 0.537510 1.838536 74 V 0.567301 1.920631 75 V 0.568553 2.043358 76 V 0.577417 1.970530 77 V 0.583385 2.334113 78 V 0.604432 2.045929 79 V 0.641480 2.022233 80 V 0.652261 2.614699 81 V 0.659474 2.489310 82 V 0.688230 2.482767 83 V 0.702203 2.264386 84 V 0.726600 2.406906 85 V 0.744896 2.523302 86 V 0.774381 2.632258 87 V 0.775880 2.352794 88 V 0.801057 2.693023 89 V 0.816247 2.476584 90 V 0.837227 2.554430 91 V 0.837929 2.585385 92 V 0.848573 2.555478 93 V 0.848790 2.769909 94 V 0.863253 2.746083 95 V 0.864881 2.527295 96 V 0.880517 2.371544 97 V 0.884232 2.798191 98 V 0.892379 2.699316 99 V 0.893265 2.452254 100 V 0.907814 2.747481 101 V 0.938237 2.572283 102 V 0.944829 2.524365 103 V 0.954400 2.755056 104 V 0.962561 2.530274 105 V 0.982512 2.441479 106 V 1.029855 2.689942 107 V 1.064504 2.450745 108 V 1.086258 2.994093 109 V 1.122027 2.877144 110 V 1.144932 2.503204 111 V 1.147219 2.554014 112 V 1.196612 2.585816 113 V 1.224642 2.451584 114 V 1.231761 2.877030 115 V 1.245498 2.478302 116 V 1.297433 2.511401 117 V 1.344880 2.607489 118 V 1.374654 3.124152 119 V 1.431264 2.578144 120 V 1.440088 2.656663 121 V 1.463625 2.576139 122 V 1.476298 2.705486 123 V 1.480445 2.654435 124 V 1.543898 2.793823 125 V 1.580764 2.915831 126 V 1.633080 2.802565 127 V 1.652842 2.866730 128 V 1.657382 2.802480 129 V 1.710508 2.860744 130 V 1.726719 2.975206 131 V 1.756287 2.871168 132 V 1.763785 3.101072 133 V 1.787083 3.000096 134 V 1.854189 3.079510 135 V 1.867189 3.244108 136 V 1.890531 3.359396 137 V 1.904235 3.244850 138 V 1.937030 3.850758 139 V 1.971071 3.351388 140 V 1.985191 3.390022 141 V 1.994295 3.626780 142 V 2.017018 3.348425 143 V 2.027826 3.710660 144 V 2.029066 3.573686 145 V 2.070518 3.515216 146 V 2.094957 3.415768 147 V 2.120249 3.509908 148 V 2.152091 3.660077 149 V 2.172376 3.668628 150 V 2.198744 3.524808 151 V 2.241616 3.550265 152 V 2.248882 3.642906 153 V 2.288159 3.667039 154 V 2.297469 3.636167 155 V 2.319297 3.622402 156 V 2.328108 3.671618 157 V 2.367160 3.732924 158 V 2.406997 3.698381 159 V 2.410551 3.830551 160 V 2.447934 3.862772 161 V 2.458504 3.838677 162 V 2.462185 3.861069 163 V 2.515013 3.921250 164 V 2.548389 4.010384 165 V 2.594701 4.321063 166 V 2.632895 4.380329 167 V 2.658547 4.255579 168 V 2.685528 4.264726 169 V 2.695435 4.394453 170 V 2.700879 4.328864 171 V 2.735167 4.248730 172 V 2.755512 4.280753 173 V 2.839753 4.447403 174 V 2.853406 4.627128 175 V 2.869589 4.634606 176 V 2.939308 4.756055 177 V 3.125334 4.954471 178 V 3.132989 4.821289 179 V 4.016000 10.859630 180 V 4.118498 10.602693 181 V 4.151368 10.153218 182 V 4.247224 10.260303 183 V 4.287163 10.375068 184 V 4.390000 10.568982 185 V 4.421297 10.507676 186 V 4.464737 10.424712 187 V 4.521899 10.546723 188 V 4.645708 10.712871 189 V 4.892638 11.636319 Total kinetic energy from orbitals= 4.957890555799D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.804 0.006 173.592 16.425 0.009 165.684 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 0.004985169 0.015241683 0.013703939 2 6 0.004974863 -0.015239615 0.013676907 3 6 -0.011001462 -0.001649992 -0.018233984 4 6 0.014022818 0.008924858 -0.000120668 5 6 0.014059232 -0.008923065 -0.000097904 6 6 -0.011011346 0.001674850 -0.018252073 7 1 -0.001476452 -0.000386643 -0.000141835 8 1 -0.001482678 0.000388298 -0.000140880 9 1 0.001629030 0.000139357 0.003590692 10 1 -0.000762871 0.000230507 0.004958383 11 1 -0.000764813 -0.000220656 0.004953375 12 1 0.001654124 -0.000169014 0.003620968 13 1 -0.005671364 0.002515249 -0.003750933 14 1 -0.005668932 -0.002523851 -0.003743917 15 6 0.022876966 0.000001692 -0.021298548 16 6 -0.004320955 0.014641160 0.020463033 17 6 -0.004258277 -0.014621319 0.020503640 18 1 -0.000564036 -0.000002613 0.007630749 19 1 -0.000338511 -0.003924961 -0.011748798 20 1 -0.000402667 0.003914794 -0.011801112 21 1 -0.008496498 -0.000000302 -0.002826310 22 8 -0.004019014 0.018071662 -0.000477296 23 8 -0.003962326 -0.018082081 -0.000467426 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876966 RMS 0.009295175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015485972 RMS 0.003591029 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 --- -0.04160 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05189 Eigenvalues --- 0.05195 0.05538 0.07206 0.07279 0.07505 Eigenvalues --- 0.07652 0.07883 0.08527 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11897 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25893 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31513 0.31909 Eigenvalues --- 0.32177 0.32741 0.33971 0.35268 0.35277 Eigenvalues --- 0.35974 0.36063 0.37418 0.38793 0.39131 Eigenvalues --- 0.41542 0.41728 0.43882 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 -0.55218 -0.55151 -0.18637 0.18634 -0.14238 D82 R21 D11 D5 D8 1 0.14233 0.13196 -0.12186 0.12184 0.12041 RFO step: Lambda0=4.216464324D-03 Lambda=-1.19734790D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930266 RMS(Int)= 0.00049625 Iteration 2 RMS(Cart)= 0.00048833 RMS(Int)= 0.00016069 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66061 -0.01156 0.00000 0.00281 0.00252 2.66313 R2 2.62357 0.01191 0.00000 -0.00451 -0.00465 2.61892 R3 2.05228 0.00072 0.00000 0.00192 0.00192 2.05420 R4 2.62369 0.01189 0.00000 -0.00457 -0.00470 2.61898 R5 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R6 2.85374 0.00360 0.00000 0.00560 0.00556 2.85930 R7 2.05837 -0.00043 0.00000 -0.00077 -0.00077 2.05760 R8 4.04743 0.00081 0.00000 0.18364 0.18376 4.23119 R9 2.91500 0.00338 0.00000 0.01878 0.01867 2.93367 R10 2.08947 -0.00452 0.00000 -0.01017 -0.01017 2.07930 R11 2.10001 -0.00712 0.00000 -0.01744 -0.01744 2.08258 R12 2.85364 0.00361 0.00000 0.00566 0.00561 2.85925 R13 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R14 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R15 2.05830 -0.00041 0.00000 -0.00072 -0.00072 2.05758 R16 4.04819 0.00087 0.00000 0.18357 0.18369 4.23188 R17 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R18 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R19 2.74596 -0.01549 0.00000 -0.04372 -0.04352 2.70244 R20 2.74583 -0.01548 0.00000 -0.04365 -0.04344 2.70239 R21 2.64442 0.00246 0.00000 -0.02294 -0.02278 2.62163 R22 2.02818 0.00528 0.00000 0.00883 0.00883 2.03701 R23 2.66741 -0.00894 0.00000 -0.03083 -0.03091 2.63650 R24 2.02807 0.00530 0.00000 0.00888 0.00888 2.03696 R25 2.66712 -0.00892 0.00000 -0.03070 -0.03079 2.63634 A1 2.06028 -0.00030 0.00000 0.00495 0.00479 2.06507 A2 2.09697 0.00015 0.00000 -0.00216 -0.00227 2.09469 A3 2.10990 -0.00011 0.00000 -0.00750 -0.00758 2.10232 A4 2.06021 -0.00030 0.00000 0.00497 0.00481 2.06502 A5 2.09700 0.00015 0.00000 -0.00218 -0.00229 2.09470 A6 2.10990 -0.00011 0.00000 -0.00750 -0.00758 2.10231 A7 2.09448 0.00006 0.00000 0.00588 0.00602 2.10050 A8 2.09641 -0.00076 0.00000 -0.00748 -0.00762 2.08879 A9 1.70233 0.00253 0.00000 0.00319 0.00320 1.70553 A10 2.01591 -0.00079 0.00000 0.00431 0.00430 2.02021 A11 1.66236 0.00102 0.00000 -0.01269 -0.01285 1.64951 A12 1.71282 0.00001 0.00000 0.00289 0.00307 1.71589 A13 1.96888 -0.00150 0.00000 -0.00030 -0.00050 1.96837 A14 1.93892 -0.00149 0.00000 -0.00834 -0.00826 1.93065 A15 1.87876 0.00169 0.00000 0.00318 0.00324 1.88200 A16 1.92707 0.00171 0.00000 0.00921 0.00920 1.93627 A17 1.90614 0.00022 0.00000 -0.00335 -0.00321 1.90293 A18 1.83854 -0.00054 0.00000 -0.00057 -0.00060 1.83794 A19 1.96891 -0.00151 0.00000 -0.00032 -0.00052 1.96839 A20 1.92713 0.00171 0.00000 0.00917 0.00916 1.93629 A21 1.90606 0.00023 0.00000 -0.00330 -0.00316 1.90290 A22 1.93893 -0.00148 0.00000 -0.00833 -0.00826 1.93068 A23 1.87876 0.00169 0.00000 0.00318 0.00323 1.88199 A24 1.83852 -0.00054 0.00000 -0.00056 -0.00059 1.83793 A25 2.09452 0.00006 0.00000 0.00582 0.00597 2.10049 A26 2.09664 -0.00077 0.00000 -0.00756 -0.00771 2.08893 A27 1.70215 0.00253 0.00000 0.00325 0.00326 1.70541 A28 2.01608 -0.00078 0.00000 0.00428 0.00427 2.02035 A29 1.66228 0.00102 0.00000 -0.01264 -0.01280 1.64948 A30 1.71202 0.00002 0.00000 0.00318 0.00337 1.71538 A31 2.03078 -0.00764 0.00000 -0.07377 -0.07369 1.95709 A32 1.88609 0.00076 0.00000 0.01879 0.01840 1.90449 A33 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A34 1.89737 0.00171 0.00000 0.01536 0.01505 1.91242 A35 1.89748 0.00171 0.00000 0.01531 0.01500 1.91248 A36 1.85872 0.00364 0.00000 0.01216 0.01206 1.87079 A37 1.88259 -0.00059 0.00000 -0.00882 -0.00860 1.87398 A38 1.53373 0.00224 0.00000 0.00110 0.00026 1.53400 A39 1.77916 0.00557 0.00000 0.01663 0.01655 1.79571 A40 2.29941 -0.00319 0.00000 -0.03809 -0.03818 2.26123 A41 1.90606 -0.00307 0.00000 -0.00133 -0.00141 1.90466 A42 1.94708 0.00303 0.00000 0.03844 0.03858 1.98565 A43 1.88251 -0.00064 0.00000 -0.00888 -0.00866 1.87385 A44 1.53232 0.00228 0.00000 0.00165 0.00082 1.53314 A45 1.77860 0.00559 0.00000 0.01680 0.01672 1.79532 A46 2.29978 -0.00319 0.00000 -0.03821 -0.03829 2.26150 A47 1.90632 -0.00306 0.00000 -0.00138 -0.00147 1.90485 A48 1.94758 0.00302 0.00000 0.03825 0.03837 1.98595 A49 1.86975 0.00119 0.00000 -0.00282 -0.00282 1.86693 A50 1.86980 0.00120 0.00000 -0.00281 -0.00282 1.86699 D1 0.00047 -0.00001 0.00000 -0.00009 -0.00009 0.00038 D2 2.95206 -0.00155 0.00000 -0.02840 -0.02853 2.92353 D3 -2.95139 0.00154 0.00000 0.02826 0.02839 -2.92300 D4 0.00021 0.00000 0.00000 -0.00005 -0.00005 0.00016 D5 0.61811 0.00355 0.00000 -0.01805 -0.01802 0.60009 D6 -2.95044 -0.00061 0.00000 -0.01025 -0.01020 -2.96064 D7 -1.13643 0.00079 0.00000 -0.00654 -0.00633 -1.14277 D8 -2.71469 0.00202 0.00000 -0.04600 -0.04602 -2.76071 D9 -0.00005 -0.00214 0.00000 -0.03820 -0.03820 -0.03825 D10 1.81395 -0.00074 0.00000 -0.03449 -0.03433 1.77962 D11 -0.61861 -0.00355 0.00000 0.01821 0.01817 -0.60044 D12 2.95114 0.00060 0.00000 0.00996 0.00991 2.96105 D13 1.13612 -0.00079 0.00000 0.00661 0.00641 1.14253 D14 2.71445 -0.00202 0.00000 0.04612 0.04613 2.76058 D15 0.00101 0.00213 0.00000 0.03787 0.03787 0.03888 D16 -1.81400 0.00074 0.00000 0.03452 0.03436 -1.77964 D17 0.58822 0.00301 0.00000 -0.01891 -0.01883 0.56939 D18 2.76278 0.00298 0.00000 -0.01342 -0.01346 2.74931 D19 -1.51590 0.00251 0.00000 -0.01670 -0.01670 -1.53260 D20 -2.96262 -0.00096 0.00000 -0.01384 -0.01372 -2.97634 D21 -0.78807 -0.00099 0.00000 -0.00835 -0.00835 -0.79642 D22 1.21644 -0.00146 0.00000 -0.01163 -0.01159 1.20485 D23 -1.18915 -0.00059 0.00000 -0.01619 -0.01599 -1.20514 D24 0.98540 -0.00062 0.00000 -0.01070 -0.01062 0.97479 D25 2.98991 -0.00109 0.00000 -0.01397 -0.01386 2.97606 D26 -0.99962 0.00063 0.00000 0.00377 0.00367 -0.99595 D27 2.95391 0.00332 0.00000 0.04675 0.04670 3.00061 D28 1.00625 -0.00050 0.00000 0.00646 0.00622 1.01248 D29 1.11651 0.00138 0.00000 0.00773 0.00774 1.12425 D30 -1.21314 0.00407 0.00000 0.05071 0.05077 -1.16237 D31 3.12238 0.00025 0.00000 0.01042 0.01030 3.13268 D32 -3.12922 0.00079 0.00000 0.01004 0.01002 -3.11920 D33 0.82431 0.00347 0.00000 0.05301 0.05306 0.87736 D34 -1.12335 -0.00034 0.00000 0.01272 0.01258 -1.11077 D35 0.00036 0.00000 0.00000 0.00005 0.00005 0.00041 D36 2.18146 -0.00176 0.00000 -0.00407 -0.00414 2.17733 D37 -2.08799 -0.00132 0.00000 -0.00149 -0.00153 -2.08952 D38 -2.18066 0.00176 0.00000 0.00414 0.00421 -2.17644 D39 0.00044 0.00000 0.00000 0.00002 0.00002 0.00047 D40 2.01417 0.00044 0.00000 0.00260 0.00263 2.01681 D41 2.08875 0.00132 0.00000 0.00158 0.00162 2.09037 D42 -2.01333 -0.00044 0.00000 -0.00253 -0.00257 -2.01590 D43 0.00040 0.00000 0.00000 0.00004 0.00004 0.00044 D44 -0.58860 -0.00301 0.00000 0.01880 0.01872 -0.56989 D45 2.96108 0.00097 0.00000 0.01416 0.01404 2.97512 D46 1.18852 0.00059 0.00000 0.01616 0.01596 1.20448 D47 -2.76326 -0.00298 0.00000 0.01337 0.01341 -2.74986 D48 0.78642 0.00101 0.00000 0.00873 0.00873 0.79515 D49 -0.98614 0.00062 0.00000 0.01073 0.01065 -0.97549 D50 1.51544 -0.00252 0.00000 0.01662 0.01663 1.53207 D51 -1.21806 0.00147 0.00000 0.01199 0.01196 -1.20611 D52 -2.99063 0.00109 0.00000 0.01399 0.01387 -2.97675 D53 0.99908 -0.00063 0.00000 -0.00382 -0.00371 0.99537 D54 -2.95464 -0.00331 0.00000 -0.04667 -0.04662 -3.00126 D55 -1.00679 0.00049 0.00000 -0.00650 -0.00626 -1.01304 D56 -1.11703 -0.00138 0.00000 -0.00775 -0.00775 -1.12479 D57 1.21243 -0.00406 0.00000 -0.05060 -0.05066 1.16177 D58 -3.12290 -0.00025 0.00000 -0.01042 -0.01030 -3.13320 D59 3.12869 -0.00079 0.00000 -0.01009 -0.01007 3.11861 D60 -0.82503 -0.00347 0.00000 -0.05294 -0.05299 -0.87802 D61 1.12282 0.00034 0.00000 -0.01277 -0.01262 1.11019 D62 2.17552 0.00393 0.00000 0.01707 0.01734 2.19286 D63 -1.88900 -0.00396 0.00000 -0.05216 -0.05238 -1.94138 D64 0.15267 0.00084 0.00000 -0.02004 -0.02004 0.13263 D65 -2.17564 -0.00393 0.00000 -0.01698 -0.01726 -2.19290 D66 1.88879 0.00396 0.00000 0.05228 0.05250 1.94128 D67 -0.15281 -0.00084 0.00000 0.02012 0.02013 -0.13268 D68 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D69 -1.80622 -0.00093 0.00000 0.02732 0.02699 -1.77923 D70 1.92009 0.00473 0.00000 0.01448 0.01443 1.93453 D71 1.80882 0.00090 0.00000 -0.02806 -0.02773 1.78109 D72 0.00225 -0.00002 0.00000 -0.00075 -0.00074 0.00151 D73 -2.55461 0.00564 0.00000 -0.01358 -0.01330 -2.56791 D74 -1.91998 -0.00473 0.00000 -0.01434 -0.01429 -1.93427 D75 2.55664 -0.00565 0.00000 0.01298 0.01270 2.56934 D76 -0.00023 0.00001 0.00000 0.00014 0.00015 -0.00008 D77 -1.89180 -0.00061 0.00000 -0.01104 -0.01112 -1.90291 D78 0.09674 0.00018 0.00000 -0.01359 -0.01349 0.08325 D79 2.77776 -0.00602 0.00000 -0.02776 -0.02784 2.74992 D80 1.89191 0.00057 0.00000 0.01080 0.01088 1.90279 D81 -0.09638 -0.00019 0.00000 0.01335 0.01326 -0.08312 D82 -2.77931 0.00603 0.00000 0.02810 0.02820 -2.75111 Item Value Threshold Converged? Maximum Force 0.015486 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190860 0.001800 NO RMS Displacement 0.039258 0.001200 NO Predicted change in Energy=-4.006805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656521 -0.704533 1.485655 2 6 0 0.656779 0.704737 1.485649 3 6 0 1.032267 1.362069 0.324762 4 6 0 2.098404 0.776111 -0.574906 5 6 0 2.098559 -0.776318 -0.574523 6 6 0 1.032191 -1.362054 0.324974 7 1 0 0.179514 -1.248240 2.297129 8 1 0 0.180103 1.248630 2.297185 9 1 0 0.881036 2.437089 0.240938 10 1 0 2.000923 1.169090 -1.598022 11 1 0 2.001637 -1.169841 -1.597478 12 1 0 0.880299 -2.436944 0.240861 13 1 0 3.076897 -1.135434 -0.216163 14 1 0 3.076810 1.135633 -0.217161 15 6 0 -2.441710 -0.000242 0.278533 16 6 0 -0.672394 0.693866 -0.964029 17 6 0 -0.672386 -0.693442 -0.964353 18 1 0 -3.493554 -0.000281 -0.037780 19 1 0 -0.320415 1.380554 -1.716710 20 1 0 -0.319348 -1.379978 -1.716632 21 1 0 -2.338566 -0.000520 1.370500 22 8 0 -1.789200 -1.151028 -0.264629 23 8 0 -1.789416 1.150884 -0.264095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409270 0.000000 3 C 2.399938 1.385906 0.000000 4 C 2.918432 2.515803 1.513075 0.000000 5 C 2.515743 2.918315 2.553114 1.552430 0.000000 6 C 1.385872 2.399942 2.724122 2.553105 1.513051 7 H 1.087034 2.168041 3.380996 4.003589 3.485947 8 H 2.168041 1.087028 2.151628 3.485980 4.003448 9 H 3.386668 2.144911 1.088837 2.215047 3.531760 10 H 3.850577 3.395788 2.161627 1.100318 2.200386 11 H 3.395814 3.850760 3.323439 2.200396 1.100314 12 H 2.144955 3.386682 3.802976 3.531710 2.215104 13 H 2.989996 3.484159 3.272710 2.177189 1.102058 14 H 3.484766 2.990281 2.127231 1.102051 2.177209 15 C 3.398854 3.399229 3.731828 4.684412 4.684447 16 C 3.118091 2.787067 2.239050 2.799196 3.160908 17 C 2.787231 3.118348 2.965263 3.160464 2.799459 18 H 4.476600 4.476958 4.740305 5.671092 5.671160 19 H 3.944253 3.415661 2.449020 2.742216 3.436295 20 H 3.415141 3.943788 3.675999 3.434790 2.741367 21 H 3.078870 3.079405 3.783216 4.906573 4.906430 22 O 3.040461 3.534141 3.824097 4.350127 3.918050 23 O 3.533667 3.040480 2.890198 3.918188 4.350497 6 7 8 9 10 6 C 0.000000 7 H 2.151605 0.000000 8 H 3.381026 2.496871 0.000000 9 H 3.803077 4.278050 2.476266 0.000000 10 H 3.323108 4.932871 4.300505 2.498748 0.000000 11 H 2.161618 4.300493 4.933090 4.200650 2.338931 12 H 1.088823 2.476358 4.278107 4.874033 4.200092 13 H 2.127207 3.837210 4.515760 4.218254 2.894493 14 H 3.273044 4.516506 3.837396 2.593273 1.750837 15 C 3.731578 3.535965 3.536741 4.121000 4.962437 16 C 2.965459 3.890074 3.416143 2.627531 2.788262 17 C 2.239417 3.416255 3.890502 3.696765 3.319209 18 H 4.740082 4.527762 4.528531 5.015526 5.830186 19 H 3.676943 4.824043 4.047131 2.528268 2.333970 20 H 2.448496 4.046788 4.823874 4.454549 3.448982 21 H 3.782710 2.959083 2.960205 4.193291 5.386211 22 O 2.890054 3.232320 4.024849 4.501150 4.639604 23 O 3.824045 4.023972 3.232446 3.006775 4.018254 11 12 13 14 15 11 H 0.000000 12 H 2.498487 0.000000 13 H 1.750829 2.593808 0.000000 14 H 2.894215 4.218738 2.271067 0.000000 15 C 4.962933 4.120034 5.655829 5.655969 0.000000 16 C 3.320406 3.696565 4.238257 3.848311 2.270732 17 C 2.788943 2.627388 3.848671 4.237957 2.270638 18 H 5.830750 5.014535 6.670174 6.670244 1.098376 19 H 3.451181 4.455007 4.485930 3.721528 3.222961 20 H 2.333522 2.527471 3.720980 4.484484 3.223162 21 H 5.386423 4.192056 5.756106 5.756544 1.096828 22 O 4.018368 3.005882 4.866364 5.376721 1.430071 23 O 4.640663 4.500541 5.376853 4.866476 1.430043 16 17 18 19 20 16 C 0.000000 17 C 1.387309 0.000000 18 H 3.049381 3.049262 0.000000 19 H 1.077941 2.234141 3.846339 0.000000 20 H 2.234252 1.077911 3.846777 2.760532 0.000000 21 H 2.950988 2.950903 1.821332 3.938421 3.938341 22 O 2.267169 1.395089 2.068937 3.267228 2.078749 23 O 1.395174 2.267081 2.068934 2.078654 3.267450 21 22 23 21 H 0.000000 22 O 2.073431 0.000000 23 O 2.073450 2.301913 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700060 -0.704433 1.465618 2 6 0 0.700348 0.704837 1.465496 3 6 0 1.042334 1.362072 0.294247 4 6 0 2.082164 0.776020 -0.635642 5 6 0 2.082297 -0.776409 -0.635144 6 6 0 1.042206 -1.362051 0.294671 7 1 0 0.246558 -1.248067 2.290506 8 1 0 0.247202 1.248804 2.290353 9 1 0 0.888781 2.437090 0.214721 10 1 0 1.955331 1.168924 -1.655564 11 1 0 1.956010 -1.170007 -1.654861 12 1 0 0.887937 -2.436944 0.215041 13 1 0 3.070522 -1.135521 -0.305019 14 1 0 3.070455 1.135546 -0.306188 15 6 0 -2.431565 -0.000160 0.347974 16 6 0 -0.698673 0.693812 -0.944973 17 6 0 -0.698704 -0.693497 -0.945190 18 1 0 -3.492065 -0.000199 0.062020 19 1 0 -0.368455 1.380433 -1.707510 20 1 0 -0.367445 -1.380098 -1.707251 21 1 0 -2.297084 -0.000358 1.436526 22 8 0 -1.794959 -1.151004 -0.213626 23 8 0 -1.795109 1.150909 -0.213263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376506 1.0404602 0.9659840 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9180845904 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000036 -0.013858 0.000012 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489120564 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002937179 0.004704575 0.004938692 2 6 0.002928757 -0.004706373 0.004929561 3 6 -0.004605367 -0.000725797 -0.006792741 4 6 0.004714840 0.002882465 0.000211153 5 6 0.004728355 -0.002883151 0.000220262 6 6 -0.004621053 0.000737993 -0.006806566 7 1 -0.000907353 -0.000056290 -0.000292738 8 1 -0.000910326 0.000057059 -0.000293170 9 1 0.000892684 0.000166402 0.001916399 10 1 -0.000431339 0.000038876 0.001386021 11 1 -0.000432553 -0.000034519 0.001383898 12 1 0.000909797 -0.000176490 0.001933303 13 1 -0.001480804 0.000607044 -0.001111407 14 1 -0.001479866 -0.000610844 -0.001109848 15 6 0.005966351 0.000000873 -0.006590950 16 6 -0.000461773 0.006642593 0.006945460 17 6 -0.000408370 -0.006639760 0.006972588 18 1 -0.000466452 -0.000001000 0.002492066 19 1 -0.000142507 -0.002439233 -0.004627435 20 1 -0.000184709 0.002437780 -0.004654496 21 1 -0.002965745 0.000000843 -0.000671405 22 8 -0.001799055 0.004432134 -0.000193138 23 8 -0.001780689 -0.004435181 -0.000185508 ------------------------------------------------------------------- Cartesian Forces: Max 0.006972588 RMS 0.003210695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889676 RMS 0.001175440 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09552 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12697 0.14576 0.18650 0.19101 Eigenvalues --- 0.23559 0.25518 0.25893 0.26144 0.28657 Eigenvalues --- 0.29814 0.29991 0.30415 0.31513 0.31909 Eigenvalues --- 0.32138 0.32741 0.33971 0.35268 0.35276 Eigenvalues --- 0.35974 0.36065 0.37513 0.38793 0.39129 Eigenvalues --- 0.41539 0.41744 0.43862 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 -0.55924 -0.55878 -0.17964 0.17958 -0.14575 D82 R21 D11 D5 D8 1 0.14575 0.12720 -0.11963 0.11963 0.11607 RFO step: Lambda0=5.913488425D-04 Lambda=-2.37179617D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505429 RMS(Int)= 0.00048812 Iteration 2 RMS(Cart)= 0.00053728 RMS(Int)= 0.00009807 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66313 -0.00349 0.00000 0.00359 0.00348 2.66662 R2 2.61892 0.00389 0.00000 -0.00444 -0.00449 2.61443 R3 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R4 2.61898 0.00389 0.00000 -0.00458 -0.00463 2.61435 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.85930 0.00121 0.00000 0.00293 0.00292 2.86222 R7 2.05760 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R8 4.23119 0.00084 0.00000 0.11169 0.11173 4.34292 R9 2.93367 0.00109 0.00000 0.01025 0.01024 2.94390 R10 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R11 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R12 2.85925 0.00122 0.00000 0.00301 0.00300 2.86225 R13 2.07929 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R14 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R15 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R16 4.23188 0.00086 0.00000 0.10970 0.10973 4.34161 R17 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R18 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R19 2.70244 -0.00360 0.00000 -0.01196 -0.01192 2.69052 R20 2.70239 -0.00360 0.00000 -0.01183 -0.01179 2.69060 R21 2.62163 0.00190 0.00000 -0.00998 -0.00992 2.61172 R22 2.03701 0.00163 0.00000 0.00456 0.00456 2.04157 R23 2.63650 -0.00147 0.00000 -0.01153 -0.01155 2.62495 R24 2.03696 0.00163 0.00000 0.00464 0.00464 2.04159 R25 2.63634 -0.00146 0.00000 -0.01125 -0.01126 2.62507 A1 2.06507 -0.00011 0.00000 0.00312 0.00306 2.06813 A2 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09118 A3 2.10232 -0.00008 0.00000 -0.00570 -0.00587 2.09645 A4 2.06502 -0.00011 0.00000 0.00324 0.00318 2.06820 A5 2.09470 0.00005 0.00000 -0.00335 -0.00354 2.09117 A6 2.10231 -0.00008 0.00000 -0.00574 -0.00590 2.09641 A7 2.10050 -0.00010 0.00000 0.00317 0.00323 2.10374 A8 2.08879 -0.00032 0.00000 -0.00960 -0.00970 2.07909 A9 1.70553 0.00113 0.00000 0.00223 0.00225 1.70779 A10 2.02021 -0.00020 0.00000 0.00415 0.00419 2.02440 A11 1.64951 0.00032 0.00000 -0.00928 -0.00936 1.64015 A12 1.71589 0.00006 0.00000 0.01298 0.01307 1.72896 A13 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96857 A14 1.93065 -0.00058 0.00000 -0.00578 -0.00576 1.92490 A15 1.88200 0.00060 0.00000 0.00301 0.00303 1.88503 A16 1.93627 0.00055 0.00000 0.00181 0.00181 1.93808 A17 1.90293 0.00004 0.00000 0.00057 0.00060 1.90353 A18 1.83794 -0.00013 0.00000 0.00027 0.00026 1.83821 A19 1.96839 -0.00044 0.00000 0.00025 0.00017 1.96856 A20 1.93629 0.00054 0.00000 0.00177 0.00177 1.93806 A21 1.90290 0.00005 0.00000 0.00062 0.00066 1.90355 A22 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A23 1.88199 0.00060 0.00000 0.00299 0.00301 1.88500 A24 1.83793 -0.00014 0.00000 0.00033 0.00032 1.83825 A25 2.10049 -0.00011 0.00000 0.00303 0.00309 2.10358 A26 2.08893 -0.00032 0.00000 -0.00976 -0.00986 2.07907 A27 1.70541 0.00113 0.00000 0.00264 0.00267 1.70808 A28 2.02035 -0.00020 0.00000 0.00402 0.00406 2.02440 A29 1.64948 0.00032 0.00000 -0.00897 -0.00905 1.64043 A30 1.71538 0.00007 0.00000 0.01333 0.01342 1.72881 A31 1.95709 -0.00267 0.00000 -0.03498 -0.03497 1.92212 A32 1.90449 0.00032 0.00000 0.00998 0.00993 1.91442 A33 1.90452 0.00032 0.00000 0.00996 0.00990 1.91443 A34 1.91242 0.00062 0.00000 0.00449 0.00453 1.91695 A35 1.91248 0.00062 0.00000 0.00436 0.00440 1.91688 A36 1.87079 0.00096 0.00000 0.00815 0.00776 1.87854 A37 1.87398 -0.00033 0.00000 -0.00547 -0.00540 1.86858 A38 1.53400 0.00094 0.00000 0.00976 0.00938 1.54337 A39 1.79571 0.00235 0.00000 0.01191 0.01191 1.80762 A40 2.26123 -0.00151 0.00000 -0.03771 -0.03768 2.22355 A41 1.90466 -0.00104 0.00000 0.00241 0.00229 1.90694 A42 1.98565 0.00117 0.00000 0.02819 0.02814 2.01380 A43 1.87385 -0.00034 0.00000 -0.00497 -0.00489 1.86896 A44 1.53314 0.00096 0.00000 0.01089 0.01055 1.54369 A45 1.79532 0.00236 0.00000 0.01218 0.01218 1.80750 A46 2.26150 -0.00151 0.00000 -0.03817 -0.03814 2.22336 A47 1.90485 -0.00104 0.00000 0.00215 0.00202 1.90687 A48 1.98595 0.00117 0.00000 0.02785 0.02777 2.01372 A49 1.86693 0.00055 0.00000 -0.00230 -0.00274 1.86419 A50 1.86699 0.00056 0.00000 -0.00234 -0.00280 1.86419 D1 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D2 2.92353 -0.00074 0.00000 -0.03090 -0.03095 2.89258 D3 -2.92300 0.00073 0.00000 0.03042 0.03048 -2.89252 D4 0.00016 0.00000 0.00000 -0.00010 -0.00009 0.00006 D5 0.60009 0.00134 0.00000 -0.01165 -0.01164 0.58845 D6 -2.96064 -0.00040 0.00000 -0.01808 -0.01801 -2.97865 D7 -1.14277 0.00029 0.00000 -0.00339 -0.00331 -1.14608 D8 -2.76071 0.00062 0.00000 -0.04227 -0.04228 -2.80299 D9 -0.03825 -0.00112 0.00000 -0.04870 -0.04865 -0.08691 D10 1.77962 -0.00043 0.00000 -0.03402 -0.03395 1.74567 D11 -0.60044 -0.00134 0.00000 0.01230 0.01229 -0.58814 D12 2.96105 0.00039 0.00000 0.01751 0.01744 2.97849 D13 1.14253 -0.00029 0.00000 0.00346 0.00338 1.14591 D14 2.76058 -0.00062 0.00000 0.04264 0.04265 2.80323 D15 0.03888 0.00111 0.00000 0.04784 0.04780 0.08668 D16 -1.77964 0.00043 0.00000 0.03380 0.03374 -1.74590 D17 0.56939 0.00117 0.00000 -0.01246 -0.01243 0.55696 D18 2.74931 0.00111 0.00000 -0.01434 -0.01434 2.73497 D19 -1.53260 0.00098 0.00000 -0.01537 -0.01537 -1.54797 D20 -2.97634 -0.00052 0.00000 -0.02064 -0.02063 -2.99697 D21 -0.79642 -0.00058 0.00000 -0.02252 -0.02254 -0.81896 D22 1.20485 -0.00071 0.00000 -0.02356 -0.02357 1.18128 D23 -1.20514 -0.00033 0.00000 -0.01002 -0.00997 -1.21510 D24 0.97479 -0.00039 0.00000 -0.01190 -0.01187 0.96291 D25 2.97606 -0.00052 0.00000 -0.01293 -0.01290 2.96316 D26 -0.99595 0.00027 0.00000 0.00276 0.00273 -0.99322 D27 3.00061 0.00161 0.00000 0.04065 0.04065 3.04126 D28 1.01248 0.00004 0.00000 0.00867 0.00850 1.02098 D29 1.12425 0.00043 0.00000 0.00448 0.00450 1.12875 D30 -1.16237 0.00177 0.00000 0.04237 0.04242 -1.11995 D31 3.13268 0.00020 0.00000 0.01040 0.01027 -3.14024 D32 -3.11920 0.00030 0.00000 0.00895 0.00894 -3.11026 D33 0.87736 0.00164 0.00000 0.04684 0.04686 0.92422 D34 -1.11077 0.00007 0.00000 0.01487 0.01471 -1.09606 D35 0.00041 0.00000 0.00000 0.00018 0.00018 0.00059 D36 2.17733 -0.00067 0.00000 -0.00592 -0.00594 2.17138 D37 -2.08952 -0.00050 0.00000 -0.00416 -0.00417 -2.09368 D38 -2.17644 0.00068 0.00000 0.00621 0.00623 -2.17021 D39 0.00047 0.00000 0.00000 0.00011 0.00011 0.00058 D40 2.01681 0.00017 0.00000 0.00187 0.00189 2.01870 D41 2.09037 0.00050 0.00000 0.00453 0.00453 2.09491 D42 -2.01590 -0.00017 0.00000 -0.00157 -0.00159 -2.01749 D43 0.00044 0.00000 0.00000 0.00019 0.00019 0.00063 D44 -0.56989 -0.00117 0.00000 0.01200 0.01198 -0.55791 D45 2.97512 0.00053 0.00000 0.02136 0.02136 2.99648 D46 1.20448 0.00033 0.00000 0.01021 0.01016 1.21464 D47 -2.74986 -0.00111 0.00000 0.01396 0.01396 -2.73590 D48 0.79515 0.00059 0.00000 0.02333 0.02335 0.81849 D49 -0.97549 0.00039 0.00000 0.01217 0.01214 -0.96335 D50 1.53207 -0.00099 0.00000 0.01495 0.01494 1.54701 D51 -1.20611 0.00072 0.00000 0.02431 0.02433 -1.18178 D52 -2.97675 0.00052 0.00000 0.01316 0.01312 -2.96363 D53 0.99537 -0.00028 0.00000 -0.00272 -0.00269 0.99268 D54 -3.00126 -0.00161 0.00000 -0.04055 -0.04055 -3.04181 D55 -1.01304 -0.00004 0.00000 -0.00866 -0.00849 -1.02153 D56 -1.12479 -0.00043 0.00000 -0.00443 -0.00444 -1.12923 D57 1.16177 -0.00176 0.00000 -0.04226 -0.04230 1.11947 D58 -3.13320 -0.00020 0.00000 -0.01037 -0.01024 3.13974 D59 3.11861 -0.00031 0.00000 -0.00889 -0.00887 3.10975 D60 -0.87802 -0.00164 0.00000 -0.04672 -0.04673 -0.92475 D61 1.11019 -0.00007 0.00000 -0.01483 -0.01467 1.09553 D62 2.19286 0.00124 0.00000 -0.02862 -0.02859 2.16428 D63 -1.94138 -0.00147 0.00000 -0.06269 -0.06267 -2.00405 D64 0.13263 0.00015 0.00000 -0.05032 -0.05032 0.08231 D65 -2.19290 -0.00124 0.00000 0.02885 0.02882 -2.16408 D66 1.94128 0.00148 0.00000 0.06302 0.06300 2.00429 D67 -0.13268 -0.00015 0.00000 0.05057 0.05056 -0.08212 D68 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00031 D69 -1.77923 -0.00027 0.00000 0.00826 0.00822 -1.77102 D70 1.93453 0.00208 0.00000 0.01263 0.01259 1.94712 D71 1.78109 0.00025 0.00000 -0.01017 -0.01011 1.77098 D72 0.00151 -0.00001 0.00000 -0.00188 -0.00186 -0.00034 D73 -2.56791 0.00233 0.00000 0.00249 0.00252 -2.56539 D74 -1.93427 -0.00208 0.00000 -0.01225 -0.01221 -1.94648 D75 2.56934 -0.00235 0.00000 -0.00396 -0.00396 2.56538 D76 -0.00008 0.00000 0.00000 0.00040 0.00041 0.00032 D77 -1.90291 -0.00033 0.00000 -0.03274 -0.03270 -1.93561 D78 0.08325 0.00001 0.00000 -0.03224 -0.03213 0.05112 D79 2.74992 -0.00275 0.00000 -0.05630 -0.05654 2.69339 D80 1.90279 0.00031 0.00000 0.03268 0.03265 1.93544 D81 -0.08312 -0.00001 0.00000 0.03159 0.03148 -0.05164 D82 -2.75111 0.00276 0.00000 0.05753 0.05782 -2.69328 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217475 0.001800 NO RMS Displacement 0.035029 0.001200 NO Predicted change in Energy=-9.753394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705785 -0.705395 1.509672 2 6 0 0.706064 0.705719 1.509665 3 6 0 1.065864 1.365751 0.348262 4 6 0 2.110410 0.778871 -0.578330 5 6 0 2.110440 -0.778975 -0.578024 6 6 0 1.065348 -1.365514 0.348197 7 1 0 0.213009 -1.245995 2.314334 8 1 0 0.213544 1.246506 2.314363 9 1 0 0.923829 2.443427 0.285490 10 1 0 1.981905 1.173043 -1.595361 11 1 0 1.982540 -1.173531 -1.594977 12 1 0 0.923041 -2.443156 0.285439 13 1 0 3.095460 -1.137788 -0.249111 14 1 0 3.095634 1.137834 -0.250175 15 6 0 -2.486517 -0.000347 0.242034 16 6 0 -0.701592 0.691089 -0.956552 17 6 0 -0.701277 -0.690973 -0.956588 18 1 0 -3.529993 -0.000401 -0.105344 19 1 0 -0.339284 1.347375 -1.734486 20 1 0 -0.338877 -1.346895 -1.734803 21 1 0 -2.453648 -0.000481 1.338751 22 8 0 -1.813257 -1.149354 -0.261562 23 8 0 -1.813476 1.148999 -0.261191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411114 0.000000 3 C 2.401702 1.383457 0.000000 4 C 2.921604 2.517392 1.514621 0.000000 5 C 2.517328 2.921477 2.559100 1.557846 0.000000 6 C 1.383497 2.401686 2.731264 2.559100 1.514639 7 H 1.087455 2.167899 3.378463 4.008456 3.490571 8 H 2.167890 1.087458 2.146211 3.490624 4.008327 9 H 3.385446 2.136739 1.088807 2.219212 3.540843 10 H 3.846848 3.389299 2.157299 1.098288 2.204965 11 H 3.389410 3.847048 3.326324 2.204948 1.098284 12 H 2.136763 3.385443 3.812101 3.540819 2.219230 13 H 2.998470 3.492997 3.277777 2.179976 1.098725 14 H 3.493699 2.998968 2.128390 1.098730 2.179965 15 C 3.506393 3.506848 3.807481 4.734122 4.734001 16 C 3.164354 2.839707 2.298175 2.838681 3.195605 17 C 2.839448 3.164452 3.009241 3.195168 2.838451 18 H 4.587713 4.588141 4.816018 5.713591 5.713500 19 H 3.978768 3.468284 2.512493 2.767831 3.443823 20 H 3.468351 3.978907 3.697419 3.443155 2.767639 21 H 3.241626 3.242177 3.903155 5.011309 5.011085 22 O 3.111261 3.595208 3.871302 4.383327 3.953824 23 O 3.594637 3.111352 2.951104 3.954043 4.383444 6 7 8 9 10 6 C 0.000000 7 H 2.146266 0.000000 8 H 3.378465 2.492501 0.000000 9 H 3.812084 4.270048 2.460377 0.000000 10 H 3.325923 4.926099 4.291671 2.504196 0.000000 11 H 2.157319 4.291760 4.926345 4.211818 2.346574 12 H 1.088808 2.460438 4.270073 4.886583 4.211353 13 H 2.128378 3.858948 4.534501 4.222189 2.896953 14 H 3.278241 4.535292 3.859419 2.590028 1.746757 15 C 3.806664 3.624018 3.624847 4.195757 4.971886 16 C 3.008997 3.909921 3.441634 2.693576 2.800270 17 C 2.297484 3.441351 3.910222 3.742751 3.328971 18 H 4.815224 4.627787 4.628588 5.095250 5.829077 19 H 3.697341 4.839788 4.087662 2.622420 2.331880 20 H 2.512187 4.087820 4.840108 4.476891 3.428638 21 H 3.902287 3.100666 3.101727 4.299930 5.446127 22 O 2.950406 3.278770 4.059983 4.549614 4.644976 23 O 3.870627 4.059060 3.278994 3.076889 4.023121 11 12 13 14 15 11 H 0.000000 12 H 2.504086 0.000000 13 H 1.746776 2.590199 0.000000 14 H 2.896529 4.222621 2.275622 0.000000 15 C 4.972267 4.194554 5.717820 5.718228 0.000000 16 C 3.330009 3.742388 4.273508 3.888120 2.258461 17 C 2.800585 2.692802 3.887850 4.273182 2.258482 18 H 5.829516 5.094043 6.723908 6.724246 1.099779 19 H 3.430058 4.476795 4.492198 3.747766 3.214592 20 H 2.332077 2.622137 3.747757 4.491533 3.214566 21 H 5.446336 4.298623 5.882804 5.883450 1.097209 22 O 4.023265 3.075787 4.908747 5.415587 1.423764 23 O 4.645737 4.548726 5.415459 4.909136 1.423803 16 17 18 19 20 16 C 0.000000 17 C 1.382062 0.000000 18 H 3.033572 3.033667 0.000000 19 H 1.080353 2.211567 3.827692 0.000000 20 H 2.211474 1.080364 3.827715 2.694271 0.000000 21 H 2.969239 2.969203 1.801091 3.966364 3.966336 22 O 2.259655 1.389128 2.071636 3.252040 2.093624 23 O 1.389062 2.259660 2.071675 2.093608 3.251994 21 22 23 21 H 0.000000 22 O 2.071476 0.000000 23 O 2.071458 2.298354 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771626 -0.705080 1.471981 2 6 0 0.772090 0.706034 1.471581 3 6 0 1.080187 1.365707 0.295205 4 6 0 2.082595 0.778434 -0.676580 5 6 0 2.082434 -0.779411 -0.675855 6 6 0 1.079311 -1.365557 0.295900 7 1 0 0.314899 -1.245398 2.297823 8 1 0 0.315762 1.247103 2.297156 9 1 0 0.935654 2.443387 0.238494 10 1 0 1.909226 1.172356 -1.687028 11 1 0 1.909570 -1.174218 -1.686040 12 1 0 0.934223 -2.443195 0.239796 13 1 0 3.081008 -1.138279 -0.390791 14 1 0 3.081434 1.137342 -0.392477 15 6 0 -2.473591 0.000090 0.346776 16 6 0 -0.743410 0.690954 -0.929870 17 6 0 -0.743277 -0.691107 -0.929547 18 1 0 -3.531428 0.000093 0.045951 19 1 0 -0.415823 1.346984 -1.723265 20 1 0 -0.415784 -1.347287 -1.722872 21 1 0 -2.392184 0.000240 1.440961 22 8 0 -1.823446 -1.149146 -0.185833 23 8 0 -1.823347 1.149207 -0.186073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282036 1.0116678 0.9432032 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1580952763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000104 -0.008548 0.000048 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149093 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398000 0.000455450 0.000588376 2 6 0.000391020 -0.000462614 0.000601522 3 6 -0.000537586 -0.000000144 -0.000941429 4 6 0.000505339 0.000109696 0.000202280 5 6 0.000497730 -0.000109875 0.000202275 6 6 -0.000533768 0.000008307 -0.000926172 7 1 0.000030891 0.000000404 0.000053114 8 1 0.000031232 -0.000000810 0.000052467 9 1 0.000219610 0.000046581 0.000260447 10 1 -0.000090799 -0.000018698 0.000022926 11 1 -0.000090380 0.000019847 0.000022564 12 1 0.000219179 -0.000045839 0.000260521 13 1 0.000050385 -0.000021895 -0.000074013 14 1 0.000049769 0.000021257 -0.000075724 15 6 -0.000492946 0.000001628 0.000082256 16 6 0.000676628 0.001226934 0.000495553 17 6 0.000658256 -0.001228829 0.000482774 18 1 -0.000063485 0.000000761 -0.000240738 19 1 -0.000238968 -0.000255266 -0.000525637 20 1 -0.000241051 0.000255285 -0.000524136 21 1 -0.000191682 0.000000296 -0.000208373 22 8 -0.000619539 0.000155889 0.000094580 23 8 -0.000627835 -0.000158366 0.000094566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228829 RMS 0.000400468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852362 RMS 0.000235739 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 --- -0.03883 0.00021 0.00189 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05188 Eigenvalues --- 0.05192 0.05463 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09514 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25513 0.25891 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31513 0.31907 Eigenvalues --- 0.32086 0.32739 0.33969 0.35268 0.35276 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39115 Eigenvalues --- 0.41534 0.41739 0.43847 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56218 -0.56194 -0.17480 0.17446 0.15452 D79 R21 D5 D11 D44 1 -0.15418 0.12449 0.11771 -0.11756 -0.11198 RFO step: Lambda0=7.331769373D-06 Lambda=-1.89410018D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396461 RMS(Int)= 0.00047468 Iteration 2 RMS(Cart)= 0.00056901 RMS(Int)= 0.00011878 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R2 2.61443 0.00050 0.00000 -0.00052 -0.00054 2.61389 R3 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R4 2.61435 0.00051 0.00000 -0.00021 -0.00023 2.61413 R5 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R6 2.86222 0.00019 0.00000 0.00073 0.00076 2.86298 R7 2.05755 0.00000 0.00000 0.00015 0.00015 2.05769 R8 4.34292 0.00050 0.00000 0.01867 0.01866 4.36158 R9 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R10 2.07546 -0.00002 0.00000 0.00004 0.00004 2.07551 R11 2.07630 0.00003 0.00000 0.00010 0.00010 2.07640 R12 2.86225 0.00018 0.00000 0.00054 0.00056 2.86282 R13 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07553 R14 2.07629 0.00003 0.00000 0.00015 0.00015 2.07644 R15 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R16 4.34161 0.00051 0.00000 0.02400 0.02399 4.36561 R17 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R18 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R19 2.69052 0.00008 0.00000 0.00016 0.00014 2.69066 R20 2.69060 0.00007 0.00000 -0.00020 -0.00021 2.69039 R21 2.61172 0.00085 0.00000 0.00048 0.00048 2.61219 R22 2.04157 0.00014 0.00000 0.00094 0.00094 2.04251 R23 2.62495 0.00072 0.00000 0.00106 0.00107 2.62602 R24 2.04159 0.00014 0.00000 0.00083 0.00083 2.04242 R25 2.62507 0.00072 0.00000 0.00044 0.00044 2.62551 A1 2.06813 0.00000 0.00000 0.00081 0.00083 2.06896 A2 2.09118 -0.00003 0.00000 -0.00051 -0.00052 2.09066 A3 2.09645 0.00003 0.00000 0.00028 0.00027 2.09671 A4 2.06820 -0.00001 0.00000 0.00049 0.00051 2.06870 A5 2.09117 -0.00003 0.00000 -0.00042 -0.00044 2.09073 A6 2.09641 0.00003 0.00000 0.00042 0.00041 2.09682 A7 2.10374 -0.00013 0.00000 -0.00009 -0.00010 2.10364 A8 2.07909 -0.00001 0.00000 -0.00183 -0.00187 2.07722 A9 1.70779 0.00034 0.00000 0.00037 0.00040 1.70818 A10 2.02440 0.00000 0.00000 -0.00029 -0.00026 2.02414 A11 1.64015 -0.00002 0.00000 -0.00044 -0.00048 1.63967 A12 1.72896 -0.00001 0.00000 0.00558 0.00559 1.73455 A13 1.96857 0.00000 0.00000 0.00042 0.00040 1.96897 A14 1.92490 -0.00007 0.00000 -0.00134 -0.00134 1.92356 A15 1.88503 0.00007 0.00000 0.00073 0.00073 1.88576 A16 1.93808 0.00002 0.00000 -0.00110 -0.00109 1.93699 A17 1.90353 -0.00002 0.00000 0.00131 0.00131 1.90484 A18 1.83821 0.00000 0.00000 0.00006 0.00006 1.83826 A19 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A20 1.93806 0.00002 0.00000 -0.00101 -0.00100 1.93706 A21 1.90355 -0.00002 0.00000 0.00122 0.00122 1.90477 A22 1.92491 -0.00007 0.00000 -0.00138 -0.00137 1.92353 A23 1.88500 0.00006 0.00000 0.00091 0.00092 1.88592 A24 1.83825 0.00000 0.00000 -0.00012 -0.00012 1.83813 A25 2.10358 -0.00012 0.00000 0.00055 0.00054 2.10412 A26 2.07907 -0.00001 0.00000 -0.00168 -0.00171 2.07735 A27 1.70808 0.00034 0.00000 -0.00085 -0.00082 1.70726 A28 2.02440 0.00000 0.00000 -0.00017 -0.00014 2.02427 A29 1.64043 -0.00002 0.00000 -0.00158 -0.00162 1.63881 A30 1.72881 -0.00001 0.00000 0.00574 0.00575 1.73456 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91550 A33 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A34 1.91695 0.00009 0.00000 -0.00197 -0.00181 1.91515 A35 1.91688 0.00009 0.00000 -0.00163 -0.00147 1.91541 A36 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86858 -0.00012 0.00000 -0.00046 -0.00045 1.86813 A38 1.54337 -0.00001 0.00000 0.00449 0.00446 1.54783 A39 1.80762 0.00078 0.00000 0.00154 0.00167 1.80928 A40 2.22355 -0.00006 0.00000 -0.00648 -0.00642 2.21713 A41 1.90694 -0.00029 0.00000 0.00009 -0.00013 1.90681 A42 2.01380 0.00005 0.00000 0.00335 0.00345 2.01725 A43 1.86896 -0.00012 0.00000 -0.00185 -0.00185 1.86711 A44 1.54369 0.00000 0.00000 0.00280 0.00276 1.54645 A45 1.80750 0.00078 0.00000 0.00151 0.00163 1.80913 A46 2.22336 -0.00006 0.00000 -0.00554 -0.00547 2.21789 A47 1.90687 -0.00029 0.00000 0.00050 0.00029 1.90716 A48 2.01372 0.00004 0.00000 0.00381 0.00392 2.01764 A49 1.86419 0.00037 0.00000 0.00223 0.00139 1.86558 A50 1.86419 0.00037 0.00000 0.00225 0.00145 1.86564 D1 0.00000 0.00000 0.00000 0.00037 0.00037 0.00037 D2 2.89258 -0.00002 0.00000 0.00261 0.00259 2.89517 D3 -2.89252 0.00002 0.00000 -0.00227 -0.00225 -2.89477 D4 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00003 D5 0.58845 0.00023 0.00000 -0.00338 -0.00337 0.58508 D6 -2.97865 -0.00011 0.00000 -0.00687 -0.00686 -2.98551 D7 -1.14608 0.00008 0.00000 -0.00111 -0.00107 -1.14715 D8 -2.80299 0.00020 0.00000 -0.00084 -0.00085 -2.80384 D9 -0.08691 -0.00014 0.00000 -0.00434 -0.00433 -0.09124 D10 1.74567 0.00005 0.00000 0.00143 0.00145 1.74712 D11 -0.58814 -0.00023 0.00000 0.00180 0.00179 -0.58635 D12 2.97849 0.00011 0.00000 0.00777 0.00775 2.98624 D13 1.14591 -0.00008 0.00000 0.00148 0.00144 1.14735 D14 2.80323 -0.00020 0.00000 -0.00032 -0.00031 2.80292 D15 0.08668 0.00014 0.00000 0.00565 0.00564 0.09232 D16 -1.74590 -0.00005 0.00000 -0.00064 -0.00066 -1.74656 D17 0.55696 0.00022 0.00000 -0.00083 -0.00084 0.55612 D18 2.73497 0.00020 0.00000 -0.00300 -0.00300 2.73198 D19 -1.54797 0.00020 0.00000 -0.00323 -0.00323 -1.55120 D20 -2.99697 -0.00011 0.00000 -0.00699 -0.00700 -3.00397 D21 -0.81896 -0.00014 0.00000 -0.00915 -0.00915 -0.82811 D22 1.18128 -0.00013 0.00000 -0.00938 -0.00939 1.17190 D23 -1.21510 -0.00014 0.00000 -0.00098 -0.00099 -1.21609 D24 0.96291 -0.00016 0.00000 -0.00314 -0.00315 0.95977 D25 2.96316 -0.00016 0.00000 -0.00338 -0.00338 2.95977 D26 -0.99322 0.00011 0.00000 0.00092 0.00096 -0.99226 D27 3.04126 0.00020 0.00000 0.00627 0.00625 3.04751 D28 1.02098 0.00009 0.00000 0.00153 0.00139 1.02237 D29 1.12875 0.00003 0.00000 0.00080 0.00082 1.12957 D30 -1.11995 0.00012 0.00000 0.00614 0.00611 -1.11384 D31 -3.14024 0.00001 0.00000 0.00141 0.00125 -3.13899 D32 -3.11026 0.00003 0.00000 0.00130 0.00135 -3.10891 D33 0.92422 0.00012 0.00000 0.00664 0.00664 0.93086 D34 -1.09606 0.00001 0.00000 0.00190 0.00178 -1.09429 D35 0.00059 0.00000 0.00000 -0.00201 -0.00201 -0.00141 D36 2.17138 -0.00007 0.00000 -0.00428 -0.00427 2.16711 D37 -2.09368 -0.00007 0.00000 -0.00427 -0.00427 -2.09795 D38 -2.17021 0.00007 0.00000 0.00030 0.00030 -2.16991 D39 0.00058 0.00000 0.00000 -0.00197 -0.00197 -0.00139 D40 2.01870 0.00000 0.00000 -0.00197 -0.00197 2.01673 D41 2.09491 0.00007 0.00000 0.00008 0.00007 2.09498 D42 -2.01749 0.00000 0.00000 -0.00220 -0.00220 -2.01968 D43 0.00063 0.00000 0.00000 -0.00219 -0.00219 -0.00156 D44 -0.55791 -0.00022 0.00000 0.00422 0.00422 -0.55369 D45 2.99648 0.00011 0.00000 0.00797 0.00798 3.00446 D46 1.21464 0.00014 0.00000 0.00235 0.00236 1.21700 D47 -2.73590 -0.00020 0.00000 0.00628 0.00628 -2.72962 D48 0.81849 0.00014 0.00000 0.01004 0.01004 0.82853 D49 -0.96335 0.00016 0.00000 0.00441 0.00442 -0.95893 D50 1.54701 -0.00020 0.00000 0.00664 0.00664 1.55365 D51 -1.18178 0.00013 0.00000 0.01039 0.01040 -1.17139 D52 -2.96363 0.00016 0.00000 0.00477 0.00478 -2.95885 D53 0.99268 -0.00011 0.00000 0.00055 0.00051 0.99319 D54 -3.04181 -0.00020 0.00000 -0.00472 -0.00470 -3.04651 D55 -1.02153 -0.00009 0.00000 0.00006 0.00021 -1.02133 D56 -1.12923 -0.00003 0.00000 0.00045 0.00042 -1.12881 D57 1.11947 -0.00012 0.00000 -0.00482 -0.00479 1.11468 D58 3.13974 -0.00001 0.00000 -0.00004 0.00012 3.13986 D59 3.10975 -0.00003 0.00000 0.00004 -0.00001 3.10973 D60 -0.92475 -0.00012 0.00000 -0.00522 -0.00522 -0.92997 D61 1.09553 -0.00001 0.00000 -0.00044 -0.00032 1.09521 D62 2.16428 -0.00022 0.00000 -0.06497 -0.06506 2.09921 D63 -2.00405 -0.00016 0.00000 -0.06536 -0.06526 -2.06931 D64 0.08231 -0.00009 0.00000 -0.06753 -0.06752 0.01479 D65 -2.16408 0.00022 0.00000 0.06415 0.06424 -2.09984 D66 2.00429 0.00016 0.00000 0.06431 0.06422 2.06850 D67 -0.08212 0.00009 0.00000 0.06670 0.06669 -0.01542 D68 0.00031 0.00000 0.00000 -0.00086 -0.00086 -0.00055 D69 -1.77102 0.00014 0.00000 -0.00046 -0.00045 -1.77146 D70 1.94712 0.00071 0.00000 0.00020 0.00025 1.94737 D71 1.77098 -0.00014 0.00000 0.00175 0.00173 1.77272 D72 -0.00034 0.00000 0.00000 0.00215 0.00214 0.00180 D73 -2.56539 0.00058 0.00000 0.00281 0.00284 -2.56255 D74 -1.94648 -0.00071 0.00000 -0.00246 -0.00250 -1.94898 D75 2.56538 -0.00058 0.00000 -0.00206 -0.00209 2.56328 D76 0.00032 0.00000 0.00000 -0.00139 -0.00140 -0.00107 D77 -1.93561 -0.00019 0.00000 -0.04110 -0.04108 -1.97670 D78 0.05112 -0.00006 0.00000 -0.04083 -0.04083 0.01029 D79 2.69339 -0.00058 0.00000 -0.04793 -0.04799 2.64540 D80 1.93544 0.00018 0.00000 0.04188 0.04186 1.97729 D81 -0.05164 0.00006 0.00000 0.04304 0.04304 -0.00860 D82 -2.69328 0.00058 0.00000 0.04689 0.04694 -2.64635 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178868 0.001800 NO RMS Displacement 0.023922 0.001200 NO Predicted change in Energy=-9.480022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729332 -0.705922 1.517954 2 6 0 0.728732 0.705568 1.517847 3 6 0 1.078494 1.366294 0.353920 4 6 0 2.114491 0.779183 -0.582726 5 6 0 2.114565 -0.779043 -0.583182 6 6 0 1.080008 -1.366777 0.354526 7 1 0 0.245156 -1.246282 2.327997 8 1 0 0.244140 1.245696 2.327783 9 1 0 0.941189 2.445000 0.297280 10 1 0 1.974123 1.172743 -1.598448 11 1 0 1.972822 -1.172091 -1.598925 12 1 0 0.942972 -2.445510 0.297878 13 1 0 3.103621 -1.139275 -0.267951 14 1 0 3.102978 1.139392 -0.265752 15 6 0 -2.517553 0.000552 0.222842 16 6 0 -0.708065 0.691023 -0.941963 17 6 0 -0.708774 -0.691290 -0.941972 18 1 0 -3.540064 0.000435 -0.185050 19 1 0 -0.351841 1.341805 -1.727979 20 1 0 -0.352021 -1.343049 -1.726873 21 1 0 -2.548301 0.000858 1.319468 22 8 0 -1.815565 -1.149293 -0.238009 23 8 0 -1.815488 1.149789 -0.238958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402283 1.383336 0.000000 4 C 2.921824 2.517569 1.515023 0.000000 5 C 2.517735 2.922144 2.560093 1.558227 0.000000 6 C 1.383209 2.402358 2.733071 2.560027 1.514938 7 H 1.087467 2.167926 3.378902 4.008644 3.491126 8 H 2.167959 1.087457 2.146351 3.490975 4.008962 9 H 3.385740 2.135544 1.088884 2.219458 3.542101 10 H 3.845888 3.388296 2.156701 1.098310 2.204532 11 H 3.387995 3.845469 3.325180 2.204586 1.098322 12 H 2.135508 3.385781 3.814624 3.542113 2.219462 13 H 3.002416 3.497516 3.281118 2.181271 1.098804 14 H 3.495852 3.001079 2.129322 1.098785 2.181310 15 C 3.566325 3.565452 3.848893 4.765610 4.765916 16 C 3.173130 2.848730 2.308051 2.846691 3.202665 17 C 2.849491 3.173065 3.017832 3.203463 2.847398 18 H 4.650473 4.649698 4.846353 5.721765 5.721969 19 H 3.987255 3.479630 2.526017 2.776858 3.448437 20 H 3.479102 3.986610 3.703594 3.449148 2.776720 21 H 3.358841 3.357814 3.993788 5.095661 5.096140 22 O 3.123537 3.605133 3.879966 4.391263 3.962594 23 O 3.606453 3.123579 2.962011 3.962355 4.391378 6 7 8 9 10 6 C 0.000000 7 H 2.146179 0.000000 8 H 3.378969 2.491978 0.000000 9 H 3.814733 4.270109 2.459095 0.000000 10 H 3.326066 4.925239 4.291090 2.505868 0.000000 11 H 2.156615 4.290810 4.924740 4.212268 2.344834 12 H 1.088877 2.458958 4.270115 4.890511 4.213204 13 H 2.129377 3.862799 4.539003 4.224053 2.896794 14 H 3.279944 4.537192 3.861434 2.587460 1.746855 15 C 3.850892 3.690370 3.688917 4.236008 4.986610 16 C 3.018713 3.918471 3.450449 2.707803 2.803063 17 C 2.310180 3.451188 3.918069 3.754256 3.332194 18 H 4.848245 4.711433 4.710118 5.127394 5.811907 19 H 3.704516 4.848251 4.100443 2.643981 2.335695 20 H 2.526557 4.099750 4.847396 4.485410 3.428797 21 H 3.995768 3.221163 3.219325 4.381238 5.508165 22 O 2.963569 3.292471 4.069601 4.561269 4.648052 23 O 3.881910 4.071445 3.292328 3.092635 4.026151 11 12 13 14 15 11 H 0.000000 12 H 2.506003 0.000000 13 H 1.746790 2.587435 0.000000 14 H 2.897853 4.223130 2.278668 0.000000 15 C 4.985718 4.238406 5.756534 5.755522 0.000000 16 C 3.330157 3.755126 4.281733 3.896453 2.260036 17 C 2.802448 2.709757 3.897352 4.282303 2.259893 18 H 5.810832 5.129667 6.741244 6.740455 1.100866 19 H 3.426424 4.486023 4.497517 3.756973 3.208578 20 H 2.334629 2.644248 3.756520 4.498266 3.208766 21 H 5.507575 4.383760 5.980304 5.978807 1.097057 22 O 4.025480 3.094654 4.919288 5.425026 1.423838 23 O 4.646711 4.563274 5.425706 4.918549 1.423692 16 17 18 19 20 16 C 0.000000 17 C 1.382313 0.000000 18 H 3.011652 3.011249 0.000000 19 H 1.080849 2.208774 3.787436 0.000000 20 H 2.209140 1.080801 3.787583 2.684854 0.000000 21 H 2.996142 2.996171 1.801990 3.988673 3.988725 22 O 2.260281 1.389359 2.073301 3.250857 2.096717 23 O 1.389628 2.260225 2.073183 2.096740 3.251133 21 22 23 21 H 0.000000 22 O 2.070141 0.000000 23 O 2.070205 2.299083 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795874 -0.706820 1.471728 2 6 0 0.794882 0.704668 1.472706 3 6 0 1.090820 1.366358 0.294484 4 6 0 2.083020 0.780257 -0.689039 5 6 0 2.083500 -0.777969 -0.690666 6 6 0 1.093111 -1.366711 0.292974 7 1 0 0.349433 -1.247925 2.302679 8 1 0 0.347724 1.244052 2.304378 9 1 0 0.950770 2.445064 0.244996 10 1 0 1.896198 1.174520 -1.696978 11 1 0 1.895520 -1.170313 -1.699150 12 1 0 0.953922 -2.445445 0.241850 13 1 0 3.086048 -1.138127 -0.421307 14 1 0 3.084880 1.140537 -0.417375 15 6 0 -2.507082 -0.000396 0.327122 16 6 0 -0.752998 0.691489 -0.918770 17 6 0 -0.753326 -0.690823 -0.919782 18 1 0 -3.547192 -0.000529 -0.033539 19 1 0 -0.433303 1.342960 -1.719780 20 1 0 -0.432695 -1.341894 -1.720677 21 1 0 -2.487602 -0.000907 1.424006 22 8 0 -1.826609 -1.149686 -0.166238 23 8 0 -1.827206 1.149397 -0.165468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294081 1.0021350 0.9342865 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8483847609 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000485 -0.002197 -0.000182 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276703 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115695 -0.000059007 -0.000077510 2 6 0.000112316 0.000073757 -0.000119809 3 6 0.000073605 0.000014388 0.000115085 4 6 -0.000087188 -0.000077361 -0.000037685 5 6 -0.000050783 0.000082533 -0.000034250 6 6 0.000032255 -0.000032076 0.000064950 7 1 -0.000002184 -0.000016344 -0.000025829 8 1 -0.000008464 0.000015660 -0.000027365 9 1 -0.000010720 -0.000014720 -0.000040094 10 1 0.000025211 -0.000015157 0.000008969 11 1 0.000024284 0.000015401 0.000010415 12 1 0.000005879 0.000010732 -0.000029034 13 1 -0.000043661 0.000015181 0.000015318 14 1 -0.000039976 -0.000015483 0.000017583 15 6 -0.000013095 -0.000014616 0.000306289 16 6 -0.000142946 -0.000197505 -0.000118556 17 6 -0.000040673 0.000199269 -0.000056601 18 1 0.000007657 -0.000001739 -0.000180957 19 1 0.000056675 0.000074872 0.000114337 20 1 0.000039749 -0.000070156 0.000095152 21 1 -0.000162851 0.000000848 -0.000376636 22 8 0.000019941 0.000164748 0.000186015 23 8 0.000089273 -0.000153225 0.000190214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376636 RMS 0.000100579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371524 RMS 0.000069959 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07199 0.07205 0.07504 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09513 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19001 Eigenvalues --- 0.23517 0.25512 0.25891 0.26094 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32074 0.32721 0.33950 0.35268 0.35276 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41532 0.41724 0.43837 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56183 -0.56182 -0.17458 0.17422 0.15285 D79 R21 D5 D11 D44 1 -0.15268 0.12459 0.11766 -0.11757 -0.11192 RFO step: Lambda0=2.215711380D-07 Lambda=-1.59549399D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04023539 RMS(Int)= 0.00180726 Iteration 2 RMS(Cart)= 0.00218201 RMS(Int)= 0.00051255 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00051255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.61389 -0.00013 0.00000 0.00111 0.00103 2.61492 R3 2.05501 -0.00001 0.00000 -0.00043 -0.00043 2.05459 R4 2.61413 -0.00016 0.00000 -0.00113 -0.00120 2.61293 R5 2.05500 -0.00001 0.00000 -0.00026 -0.00026 2.05473 R6 2.86298 -0.00006 0.00000 -0.00090 -0.00079 2.86219 R7 2.05769 -0.00001 0.00000 0.00003 0.00003 2.05772 R8 4.36158 0.00002 0.00000 0.01625 0.01620 4.37778 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07551 -0.00002 0.00000 0.00020 0.00020 2.07570 R11 2.07640 -0.00004 0.00000 0.00000 0.00000 2.07640 R12 2.86282 -0.00005 0.00000 0.00062 0.00074 2.86356 R13 2.07553 -0.00002 0.00000 -0.00003 -0.00003 2.07550 R14 2.07644 -0.00004 0.00000 -0.00034 -0.00034 2.07610 R15 2.05768 -0.00001 0.00000 0.00015 0.00015 2.05783 R16 4.36561 0.00002 0.00000 -0.02213 -0.02216 4.34345 R17 2.08034 0.00006 0.00000 0.00406 0.00406 2.08440 R18 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R19 2.69066 -0.00013 0.00000 -0.00411 -0.00415 2.68651 R20 2.69039 -0.00010 0.00000 -0.00136 -0.00150 2.68889 R21 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R22 2.04251 -0.00002 0.00000 0.00014 0.00014 2.04265 R23 2.62602 0.00003 0.00000 -0.00239 -0.00243 2.62359 R24 2.04242 -0.00001 0.00000 0.00099 0.00099 2.04341 R25 2.62551 0.00007 0.00000 0.00246 0.00257 2.62808 A1 2.06896 0.00000 0.00000 -0.00139 -0.00131 2.06765 A2 2.09066 0.00002 0.00000 0.00079 0.00074 2.09140 A3 2.09671 -0.00003 0.00000 0.00095 0.00091 2.09762 A4 2.06870 0.00001 0.00000 0.00107 0.00116 2.06986 A5 2.09073 0.00002 0.00000 0.00016 0.00010 2.09083 A6 2.09682 -0.00003 0.00000 -0.00014 -0.00018 2.09664 A7 2.10364 -0.00002 0.00000 0.00310 0.00304 2.10668 A8 2.07722 0.00002 0.00000 0.00052 0.00041 2.07763 A9 1.70818 0.00006 0.00000 -0.00751 -0.00738 1.70080 A10 2.02414 0.00000 0.00000 -0.00033 -0.00018 2.02396 A11 1.63967 -0.00007 0.00000 -0.00194 -0.00211 1.63756 A12 1.73455 -0.00001 0.00000 0.00182 0.00185 1.73640 A13 1.96897 0.00002 0.00000 0.00003 -0.00005 1.96893 A14 1.92356 0.00002 0.00000 -0.00038 -0.00036 1.92320 A15 1.88576 -0.00003 0.00000 0.00084 0.00086 1.88663 A16 1.93699 -0.00002 0.00000 0.00025 0.00030 1.93729 A17 1.90484 0.00000 0.00000 -0.00002 -0.00002 1.90482 A18 1.83826 0.00001 0.00000 -0.00075 -0.00076 1.83750 A19 1.96898 0.00001 0.00000 0.00000 -0.00006 1.96892 A20 1.93706 -0.00001 0.00000 -0.00038 -0.00034 1.93672 A21 1.90477 0.00000 0.00000 0.00066 0.00065 1.90542 A22 1.92353 0.00002 0.00000 -0.00006 -0.00004 1.92349 A23 1.88592 -0.00002 0.00000 -0.00075 -0.00073 1.88519 A24 1.83813 0.00000 0.00000 0.00058 0.00057 1.83869 A25 2.10412 -0.00002 0.00000 -0.00169 -0.00176 2.10237 A26 2.07735 0.00002 0.00000 -0.00072 -0.00083 2.07652 A27 1.70726 0.00006 0.00000 0.00148 0.00160 1.70886 A28 2.02427 0.00001 0.00000 -0.00151 -0.00138 2.02289 A29 1.63881 -0.00007 0.00000 0.00634 0.00618 1.64499 A30 1.73456 0.00000 0.00000 0.00165 0.00168 1.73623 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A32 1.91550 -0.00001 0.00000 0.00215 0.00280 1.91831 A33 1.91552 -0.00001 0.00000 0.00206 0.00271 1.91823 A34 1.91515 0.00006 0.00000 -0.00069 0.00003 1.91518 A35 1.91541 0.00006 0.00000 -0.00336 -0.00263 1.91279 A36 1.87945 -0.00010 0.00000 0.00054 -0.00223 1.87721 A37 1.86813 0.00000 0.00000 -0.00478 -0.00475 1.86338 A38 1.54783 -0.00014 0.00000 -0.00759 -0.00768 1.54015 A39 1.80928 0.00017 0.00000 -0.00751 -0.00697 1.80231 A40 2.21713 0.00009 0.00000 0.00438 0.00456 2.22169 A41 1.90681 -0.00005 0.00000 0.00092 -0.00008 1.90673 A42 2.01725 -0.00004 0.00000 0.00603 0.00646 2.02371 A43 1.86711 0.00000 0.00000 0.00497 0.00497 1.87207 A44 1.54645 -0.00014 0.00000 0.00574 0.00563 1.55208 A45 1.80913 0.00018 0.00000 -0.00634 -0.00577 1.80336 A46 2.21789 0.00008 0.00000 -0.00273 -0.00251 2.21538 A47 1.90716 -0.00006 0.00000 -0.00236 -0.00322 1.90394 A48 2.01764 -0.00004 0.00000 0.00222 0.00269 2.02033 A49 1.86558 0.00010 0.00000 0.00196 -0.00139 1.86419 A50 1.86564 0.00011 0.00000 0.00147 -0.00223 1.86341 D1 0.00037 0.00000 0.00000 -0.00333 -0.00334 -0.00296 D2 2.89517 -0.00003 0.00000 0.00160 0.00154 2.89672 D3 -2.89477 0.00002 0.00000 -0.00502 -0.00498 -2.89975 D4 0.00003 0.00000 0.00000 -0.00009 -0.00010 -0.00007 D5 0.58508 0.00000 0.00000 0.00505 0.00506 0.59013 D6 -2.98551 0.00000 0.00000 -0.00562 -0.00557 -2.99107 D7 -1.14715 0.00005 0.00000 -0.00299 -0.00285 -1.15000 D8 -2.80384 -0.00002 0.00000 0.00672 0.00667 -2.79716 D9 -0.09124 -0.00002 0.00000 -0.00395 -0.00395 -0.09519 D10 1.74712 0.00003 0.00000 -0.00132 -0.00123 1.74589 D11 -0.58635 0.00001 0.00000 0.00711 0.00711 -0.57923 D12 2.98624 0.00000 0.00000 -0.00142 -0.00148 2.98476 D13 1.14735 -0.00004 0.00000 0.00089 0.00073 1.14809 D14 2.80292 0.00002 0.00000 0.00212 0.00218 2.80510 D15 0.09232 0.00001 0.00000 -0.00641 -0.00642 0.08591 D16 -1.74656 -0.00003 0.00000 -0.00410 -0.00420 -1.75076 D17 0.55612 0.00000 0.00000 -0.01306 -0.01309 0.54302 D18 2.73198 0.00001 0.00000 -0.01300 -0.01301 2.71896 D19 -1.55120 0.00001 0.00000 -0.01363 -0.01363 -1.56483 D20 -3.00397 0.00001 0.00000 -0.00461 -0.00464 -3.00861 D21 -0.82811 0.00002 0.00000 -0.00455 -0.00456 -0.83267 D22 1.17190 0.00002 0.00000 -0.00518 -0.00518 1.16672 D23 -1.21609 -0.00003 0.00000 -0.00362 -0.00367 -1.21977 D24 0.95977 -0.00002 0.00000 -0.00356 -0.00359 0.95617 D25 2.95977 -0.00002 0.00000 -0.00419 -0.00421 2.95557 D26 -0.99226 0.00003 0.00000 -0.00644 -0.00627 -0.99852 D27 3.04751 -0.00001 0.00000 -0.00725 -0.00732 3.04020 D28 1.02237 0.00005 0.00000 -0.01081 -0.01143 1.01094 D29 1.12957 0.00001 0.00000 -0.00491 -0.00478 1.12479 D30 -1.11384 -0.00003 0.00000 -0.00572 -0.00583 -1.11967 D31 -3.13899 0.00003 0.00000 -0.00928 -0.00994 3.13426 D32 -3.10891 0.00000 0.00000 -0.00538 -0.00513 -3.11405 D33 0.93086 -0.00004 0.00000 -0.00619 -0.00619 0.92467 D34 -1.09429 0.00002 0.00000 -0.00975 -0.01030 -1.10458 D35 -0.00141 0.00000 0.00000 0.01423 0.01423 0.01282 D36 2.16711 0.00003 0.00000 0.01386 0.01387 2.18098 D37 -2.09795 0.00003 0.00000 0.01472 0.01474 -2.08321 D38 -2.16991 -0.00003 0.00000 0.01452 0.01451 -2.15541 D39 -0.00139 0.00000 0.00000 0.01415 0.01415 0.01275 D40 2.01673 0.00000 0.00000 0.01501 0.01502 2.03176 D41 2.09498 -0.00002 0.00000 0.01530 0.01527 2.11025 D42 -2.01968 0.00000 0.00000 0.01492 0.01491 -2.00477 D43 -0.00156 0.00000 0.00000 0.01579 0.01579 0.01423 D44 -0.55369 0.00000 0.00000 -0.01124 -0.01121 -0.56490 D45 3.00446 -0.00001 0.00000 -0.00107 -0.00104 3.00343 D46 1.21700 0.00002 0.00000 -0.00592 -0.00585 1.21114 D47 -2.72962 -0.00001 0.00000 -0.01069 -0.01069 -2.74030 D48 0.82853 -0.00001 0.00000 -0.00052 -0.00051 0.82802 D49 -0.95893 0.00002 0.00000 -0.00537 -0.00533 -0.96426 D50 1.55365 -0.00001 0.00000 -0.01093 -0.01093 1.54272 D51 -1.17139 -0.00002 0.00000 -0.00075 -0.00076 -1.17215 D52 -2.95885 0.00001 0.00000 -0.00560 -0.00558 -2.96443 D53 0.99319 -0.00003 0.00000 -0.00341 -0.00358 0.98962 D54 -3.04651 0.00000 0.00000 -0.00313 -0.00305 -3.04956 D55 -1.02133 -0.00005 0.00000 0.00006 0.00063 -1.02070 D56 -1.12881 -0.00001 0.00000 -0.00321 -0.00332 -1.13213 D57 1.11468 0.00003 0.00000 -0.00293 -0.00280 1.11188 D58 3.13986 -0.00002 0.00000 0.00026 0.00088 3.14074 D59 3.10973 0.00000 0.00000 -0.00332 -0.00356 3.10617 D60 -0.92997 0.00004 0.00000 -0.00305 -0.00304 -0.93300 D61 1.09521 -0.00001 0.00000 0.00015 0.00064 1.09585 D62 2.09921 -0.00018 0.00000 -0.13244 -0.13283 1.96639 D63 -2.06931 -0.00016 0.00000 -0.13234 -0.13190 -2.20121 D64 0.01479 -0.00010 0.00000 -0.13646 -0.13636 -0.12157 D65 -2.09984 0.00019 0.00000 0.13857 0.13896 -1.96088 D66 2.06850 0.00016 0.00000 0.14022 0.13979 2.20829 D67 -0.01542 0.00011 0.00000 0.14265 0.14255 0.12713 D68 -0.00055 0.00000 0.00000 0.00574 0.00574 0.00519 D69 -1.77146 0.00014 0.00000 -0.00480 -0.00476 -1.77622 D70 1.94737 0.00018 0.00000 -0.00023 0.00001 1.94737 D71 1.77272 -0.00015 0.00000 -0.00635 -0.00638 1.76634 D72 0.00180 -0.00001 0.00000 -0.01689 -0.01688 -0.01508 D73 -2.56255 0.00003 0.00000 -0.01232 -0.01211 -2.57467 D74 -1.94898 -0.00017 0.00000 0.01639 0.01618 -1.93281 D75 2.56328 -0.00003 0.00000 0.00585 0.00568 2.56896 D76 -0.00107 0.00001 0.00000 0.01042 0.01045 0.00938 D77 -1.97670 -0.00014 0.00000 -0.08672 -0.08652 -2.06321 D78 0.01029 -0.00007 0.00000 -0.09546 -0.09533 -0.08505 D79 2.64540 -0.00005 0.00000 -0.07598 -0.07602 2.56938 D80 1.97729 0.00012 0.00000 0.08056 0.08041 2.05770 D81 -0.00860 0.00006 0.00000 0.07898 0.07890 0.07031 D82 -2.64635 0.00005 0.00000 0.08457 0.08471 -2.56163 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.304448 0.001800 NO RMS Displacement 0.040119 0.001200 NO Predicted change in Energy=-9.258007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755979 -0.703648 1.524590 2 6 0 0.761144 0.707642 1.525050 3 6 0 1.100741 1.368550 0.358971 4 6 0 2.116846 0.778336 -0.596651 5 6 0 2.116777 -0.779569 -0.591824 6 6 0 1.087939 -1.364069 0.354793 7 1 0 0.282669 -1.242985 2.341406 8 1 0 0.291547 1.249399 2.342509 9 1 0 0.965744 2.447675 0.304527 10 1 0 1.955263 1.168818 -1.610519 11 1 0 1.968068 -1.175689 -1.605359 12 1 0 0.950708 -2.443000 0.300947 13 1 0 3.107266 -1.139456 -0.281362 14 1 0 3.112019 1.139438 -0.302443 15 6 0 -2.554580 -0.005400 0.196756 16 6 0 -0.715731 0.691948 -0.909644 17 6 0 -0.709254 -0.690338 -0.909753 18 1 0 -3.526453 -0.004048 -0.324882 19 1 0 -0.369367 1.348573 -1.695311 20 1 0 -0.366923 -1.338407 -1.704785 21 1 0 -2.709408 -0.008131 1.281474 22 8 0 -1.802532 -1.150305 -0.183615 23 8 0 -1.803509 1.144470 -0.175169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411299 0.000000 3 C 2.402401 1.382702 0.000000 4 C 2.923679 2.518837 1.514607 0.000000 5 C 2.517289 2.920734 2.559444 1.557913 0.000000 6 C 1.383756 2.401725 2.732652 2.560038 1.515332 7 H 1.087242 2.168023 3.379261 4.010253 3.490350 8 H 2.167736 1.087319 2.145557 3.491744 4.007304 9 H 3.385763 2.135241 1.088899 2.218975 3.541670 10 H 3.843608 3.386797 2.156152 1.098414 2.204549 11 H 3.389479 3.847474 3.329264 2.204051 1.098307 12 H 2.135549 3.385396 3.814942 3.541548 2.218954 13 H 2.996656 3.489868 3.275097 2.181345 1.098624 14 H 3.505130 3.008785 2.129600 1.098782 2.181017 15 C 3.634624 3.642364 3.908379 4.802702 4.800288 16 C 3.168456 2.847655 2.316624 2.851126 3.207721 17 C 2.841322 3.169335 3.020722 3.200293 2.845258 18 H 4.716907 4.723583 4.874691 5.703753 5.702519 19 H 3.980676 3.472689 2.526202 2.777315 3.453634 20 H 3.477455 3.986312 3.706851 3.446399 2.778443 21 H 3.542846 3.551957 4.154937 5.238188 5.234159 22 O 3.108608 3.597768 3.881755 4.387684 3.957910 23 O 3.585485 3.107895 2.961451 3.959910 4.386818 6 7 8 9 10 6 C 0.000000 7 H 2.147033 0.000000 8 H 3.378679 2.492401 0.000000 9 H 3.814034 4.270415 2.458410 0.000000 10 H 3.321177 4.922608 4.289624 2.506397 0.000000 11 H 2.156921 4.292091 4.927214 4.216763 2.344548 12 H 1.088955 2.459630 4.270396 4.890700 4.208094 13 H 2.129044 3.855902 4.529857 4.218636 2.902050 14 H 3.285788 4.546547 3.868194 2.585806 1.746428 15 C 3.890874 3.765783 3.778784 4.292071 4.998370 16 C 3.013176 3.912812 3.449907 2.717379 2.802291 17 C 2.298454 3.443743 3.916808 3.758620 3.323730 18 H 4.858418 4.811805 4.823197 5.156252 5.751320 19 H 3.699337 4.841116 4.092753 2.643842 2.333111 20 H 2.521734 4.099113 4.848805 4.488625 3.418714 21 H 4.137288 3.406001 3.422412 4.526827 5.613198 22 O 2.947948 3.276031 4.065101 4.565862 4.640625 23 O 3.864466 4.047867 3.277037 3.097937 4.023579 11 12 13 14 15 11 H 0.000000 12 H 2.505015 0.000000 13 H 1.747012 2.586320 0.000000 14 H 2.892408 4.227198 2.278996 0.000000 15 C 5.007149 4.270807 5.794064 5.802602 0.000000 16 C 3.342883 3.751060 4.285334 3.901360 2.256497 17 C 2.808468 2.700573 3.893894 4.280074 2.258036 18 H 5.762128 5.136644 6.730325 6.736272 1.103017 19 H 3.441453 4.483712 4.502946 3.755512 3.191913 20 H 2.342765 2.641824 3.759748 4.495477 3.190393 21 H 5.619233 4.504050 6.128299 6.141231 1.095716 22 O 4.029817 3.079966 4.910783 5.423084 1.421642 23 O 4.653320 4.547784 5.416947 4.917178 1.422897 16 17 18 19 20 16 C 0.000000 17 C 1.382301 0.000000 18 H 2.954068 2.957985 0.000000 19 H 1.080924 2.211285 3.697952 0.000000 20 H 2.208225 1.081324 3.696927 2.686998 0.000000 21 H 3.043988 3.044256 1.802210 4.022150 4.021768 22 O 2.258794 1.390719 2.075033 3.253241 2.100074 23 O 1.388342 2.259099 2.076064 2.099822 3.250875 21 22 23 21 H 0.000000 22 O 2.067238 0.000000 23 O 2.066628 2.294791 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806511 -0.696156 1.474878 2 6 0 0.815331 0.715089 1.466233 3 6 0 1.109828 1.367795 0.283394 4 6 0 2.085462 0.768799 -0.708260 5 6 0 2.081567 -0.789040 -0.693612 6 6 0 1.089820 -1.364750 0.296957 7 1 0 0.364784 -1.229081 2.313307 8 1 0 0.380128 1.263228 2.298342 9 1 0 0.975550 2.446940 0.227575 10 1 0 1.884556 1.153446 -1.717317 11 1 0 1.891509 -1.191011 -1.697891 12 1 0 0.947767 -2.443601 0.255431 13 1 0 3.082725 -1.149797 -0.420644 14 1 0 3.092511 1.128900 -0.456265 15 6 0 -2.552587 0.003214 0.275780 16 6 0 -0.757562 0.688487 -0.907464 17 6 0 -0.754661 -0.693786 -0.899116 18 1 0 -3.544496 0.004082 -0.206674 19 1 0 -0.441135 1.339249 -1.710446 20 1 0 -0.446002 -1.347735 -1.703069 21 1 0 -2.664012 0.007642 1.365807 22 8 0 -1.819273 -1.146149 -0.127061 23 8 0 -1.813993 1.148627 -0.133050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400895 0.9974397 0.9283378 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5607657206 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003353 -0.000532 0.001282 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490420942 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075190 -0.000239396 -0.000308765 2 6 0.000137515 0.000129374 0.000037182 3 6 -0.000157376 0.000124981 -0.000051564 4 6 -0.000060792 -0.000100227 -0.000059959 5 6 -0.000357992 0.000054366 -0.000082983 6 6 0.000195141 0.000016331 0.000332733 7 1 -0.000160632 0.000008627 -0.000069313 8 1 -0.000111809 -0.000000361 -0.000056782 9 1 0.000034766 0.000003623 0.000032061 10 1 -0.000011063 -0.000024302 0.000011984 11 1 -0.000003866 0.000020804 -0.000000976 12 1 -0.000106852 0.000028650 -0.000057741 13 1 0.000009667 -0.000019878 0.000040559 14 1 -0.000022567 0.000024806 0.000029044 15 6 -0.000049914 0.000177571 0.000179133 16 6 0.000613769 0.000043674 -0.000367812 17 6 -0.000358463 -0.000065863 -0.000830769 18 1 0.000226511 0.000030493 -0.000317204 19 1 0.000131429 -0.000035386 0.000011859 20 1 0.000269024 -0.000007089 0.000159063 21 1 0.000092473 -0.000026648 -0.000224194 22 8 0.000164082 -0.000547685 0.000812278 23 8 -0.000548242 0.000403534 0.000782166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830769 RMS 0.000252698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652310 RMS 0.000116381 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00025 0.00035 0.00197 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07199 0.07206 0.07503 Eigenvalues --- 0.07549 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09508 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12667 0.14567 0.18627 0.18992 Eigenvalues --- 0.23388 0.25510 0.25890 0.25957 0.28656 Eigenvalues --- 0.29602 0.29901 0.30413 0.31511 0.31905 Eigenvalues --- 0.32030 0.32720 0.33947 0.35267 0.35275 Eigenvalues --- 0.35973 0.36063 0.37397 0.38792 0.39098 Eigenvalues --- 0.41529 0.41664 0.43835 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56202 -0.56143 0.17482 -0.17474 0.15286 D79 R21 D11 D5 D17 1 -0.15201 0.12435 -0.11773 0.11759 0.11203 RFO step: Lambda0=2.564117425D-09 Lambda=-5.87206759D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06169056 RMS(Int)= 0.02518035 Iteration 2 RMS(Cart)= 0.03376769 RMS(Int)= 0.00342249 Iteration 3 RMS(Cart)= 0.00159099 RMS(Int)= 0.00311304 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00311304 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00311304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00044 -0.00108 2.66589 R2 2.61492 -0.00028 0.00000 -0.00759 -0.00787 2.60705 R3 2.05459 0.00001 0.00000 -0.00026 -0.00026 2.05433 R4 2.61293 -0.00003 0.00000 0.00544 0.00511 2.61804 R5 2.05473 0.00001 0.00000 -0.00125 -0.00125 2.05348 R6 2.86219 -0.00004 0.00000 0.00355 0.00428 2.86647 R7 2.05772 0.00000 0.00000 0.00055 0.00055 2.05828 R8 4.37778 -0.00028 0.00000 -0.12137 -0.12155 4.25623 R9 2.94403 0.00001 0.00000 -0.00046 0.00131 2.94533 R10 2.07570 -0.00002 0.00000 -0.00014 -0.00014 2.07556 R11 2.07640 0.00000 0.00000 -0.00095 -0.00095 2.07544 R12 2.86356 -0.00015 0.00000 -0.00491 -0.00427 2.85929 R13 2.07550 -0.00001 0.00000 0.00046 0.00046 2.07596 R14 2.07610 0.00003 0.00000 0.00115 0.00115 2.07725 R15 2.05783 -0.00001 0.00000 -0.00031 -0.00031 2.05752 R16 4.34345 -0.00029 0.00000 0.08459 0.08412 4.42757 R17 2.08440 -0.00005 0.00000 0.00843 0.00843 2.09283 R18 2.07060 -0.00023 0.00000 -0.00650 -0.00650 2.06411 R19 2.68651 0.00019 0.00000 0.00378 0.00234 2.68885 R20 2.68889 -0.00005 0.00000 -0.01268 -0.01263 2.67625 R21 2.61217 0.00022 0.00000 0.00161 0.00134 2.61351 R22 2.04265 0.00001 0.00000 0.00346 0.00346 2.04611 R23 2.62359 0.00065 0.00000 0.02041 0.02162 2.64521 R24 2.04341 -0.00003 0.00000 -0.00118 -0.00118 2.04223 R25 2.62808 0.00024 0.00000 -0.00767 -0.00831 2.61977 A1 2.06765 0.00006 0.00000 0.00631 0.00685 2.07450 A2 2.09140 -0.00002 0.00000 -0.00221 -0.00256 2.08884 A3 2.09762 -0.00005 0.00000 -0.00232 -0.00258 2.09504 A4 2.06986 -0.00003 0.00000 -0.00646 -0.00602 2.06384 A5 2.09083 0.00003 0.00000 0.00133 0.00100 2.09184 A6 2.09664 -0.00002 0.00000 0.00215 0.00189 2.09854 A7 2.10668 -0.00003 0.00000 -0.00705 -0.00788 2.09880 A8 2.07763 0.00001 0.00000 -0.00448 -0.00517 2.07246 A9 1.70080 -0.00005 0.00000 0.01272 0.01347 1.71428 A10 2.02396 0.00004 0.00000 -0.00447 -0.00383 2.02012 A11 1.63756 -0.00005 0.00000 0.02344 0.02261 1.66016 A12 1.73640 0.00004 0.00000 0.00285 0.00306 1.73946 A13 1.96893 0.00000 0.00000 -0.00048 -0.00087 1.96806 A14 1.92320 0.00000 0.00000 -0.00163 -0.00150 1.92170 A15 1.88663 -0.00003 0.00000 -0.00163 -0.00153 1.88510 A16 1.93729 0.00000 0.00000 -0.00168 -0.00145 1.93584 A17 1.90482 0.00001 0.00000 0.00283 0.00283 1.90765 A18 1.83750 0.00001 0.00000 0.00289 0.00283 1.84033 A19 1.96892 0.00007 0.00000 0.00047 -0.00005 1.96887 A20 1.93672 -0.00002 0.00000 0.00129 0.00155 1.93826 A21 1.90542 -0.00002 0.00000 -0.00156 -0.00152 1.90390 A22 1.92349 0.00000 0.00000 -0.00034 -0.00020 1.92329 A23 1.88519 -0.00006 0.00000 0.00279 0.00296 1.88815 A24 1.83869 0.00002 0.00000 -0.00284 -0.00292 1.83578 A25 2.10237 0.00002 0.00000 0.01318 0.01223 2.11460 A26 2.07652 0.00000 0.00000 0.00323 0.00222 2.07875 A27 1.70886 -0.00003 0.00000 -0.03312 -0.03235 1.67651 A28 2.02289 0.00003 0.00000 0.00413 0.00477 2.02765 A29 1.64499 -0.00005 0.00000 -0.01264 -0.01353 1.63147 A30 1.73623 -0.00004 0.00000 -0.00150 -0.00119 1.73504 A31 1.92162 0.00023 0.00000 0.00704 0.00678 1.92840 A32 1.91831 -0.00017 0.00000 0.00482 0.00855 1.92686 A33 1.91823 -0.00019 0.00000 0.00511 0.00871 1.92694 A34 1.91518 -0.00015 0.00000 -0.01312 -0.00831 1.90687 A35 1.91279 -0.00014 0.00000 0.00253 0.00732 1.92011 A36 1.87721 0.00042 0.00000 -0.00674 -0.02399 1.85322 A37 1.86338 0.00003 0.00000 0.02776 0.02758 1.89097 A38 1.54015 0.00001 0.00000 0.03214 0.03200 1.57215 A39 1.80231 -0.00012 0.00000 -0.01987 -0.01574 1.78657 A40 2.22169 -0.00003 0.00000 -0.01517 -0.01499 2.20670 A41 1.90673 0.00000 0.00000 -0.01445 -0.01951 1.88722 A42 2.02371 0.00007 0.00000 0.00625 0.00852 2.03223 A43 1.87207 -0.00001 0.00000 -0.02588 -0.02551 1.84656 A44 1.55208 -0.00005 0.00000 -0.03677 -0.03642 1.51566 A45 1.80336 -0.00026 0.00000 -0.03453 -0.03131 1.77205 A46 2.21538 0.00002 0.00000 0.02332 0.02281 2.23819 A47 1.90394 0.00010 0.00000 0.00517 -0.00204 1.90189 A48 2.02033 0.00004 0.00000 0.02714 0.02843 2.04875 A49 1.86419 -0.00025 0.00000 -0.01953 -0.04211 1.82208 A50 1.86341 -0.00030 0.00000 -0.01421 -0.03304 1.83036 D1 -0.00296 0.00003 0.00000 0.02456 0.02455 0.02159 D2 2.89672 -0.00003 0.00000 0.01112 0.01088 2.90759 D3 -2.89975 0.00007 0.00000 0.01676 0.01703 -2.88272 D4 -0.00007 0.00001 0.00000 0.00332 0.00335 0.00328 D5 0.59013 -0.00012 0.00000 -0.03546 -0.03560 0.55453 D6 -2.99107 0.00003 0.00000 0.01800 0.01834 -2.97273 D7 -1.15000 -0.00004 0.00000 -0.00312 -0.00209 -1.15209 D8 -2.79716 -0.00015 0.00000 -0.02761 -0.02804 -2.82521 D9 -0.09519 0.00000 0.00000 0.02584 0.02590 -0.06928 D10 1.74589 -0.00007 0.00000 0.00473 0.00547 1.75136 D11 -0.57923 0.00007 0.00000 -0.02592 -0.02587 -0.60510 D12 2.98476 0.00000 0.00000 0.01802 0.01771 3.00246 D13 1.14809 -0.00002 0.00000 0.00817 0.00740 1.15548 D14 2.80510 0.00012 0.00000 -0.01231 -0.01200 2.79310 D15 0.08591 0.00005 0.00000 0.03163 0.03157 0.11748 D16 -1.75076 0.00003 0.00000 0.02178 0.02126 -1.72950 D17 0.54302 -0.00007 0.00000 0.04081 0.04063 0.58365 D18 2.71896 -0.00007 0.00000 0.03700 0.03695 2.75591 D19 -1.56483 -0.00007 0.00000 0.03868 0.03868 -1.52615 D20 -3.00861 -0.00001 0.00000 -0.00182 -0.00197 -3.01058 D21 -0.83267 0.00000 0.00000 -0.00563 -0.00565 -0.83832 D22 1.16672 0.00000 0.00000 -0.00395 -0.00392 1.16280 D23 -1.21977 0.00002 0.00000 0.01264 0.01240 -1.20737 D24 0.95617 0.00003 0.00000 0.00884 0.00871 0.96489 D25 2.95557 0.00002 0.00000 0.01051 0.01044 2.96601 D26 -0.99852 0.00001 0.00000 0.01244 0.01365 -0.98487 D27 3.04020 0.00004 0.00000 0.01138 0.01071 3.05091 D28 1.01094 -0.00003 0.00000 -0.00139 -0.00444 1.00650 D29 1.12479 -0.00004 0.00000 0.01182 0.01270 1.13749 D30 -1.11967 -0.00001 0.00000 0.01077 0.00976 -1.10991 D31 3.13426 -0.00008 0.00000 -0.00200 -0.00539 3.12887 D32 -3.11405 0.00000 0.00000 0.01290 0.01448 -3.09956 D33 0.92467 0.00003 0.00000 0.01185 0.01154 0.93622 D34 -1.10458 -0.00004 0.00000 -0.00092 -0.00360 -1.10819 D35 0.01282 -0.00002 0.00000 -0.04972 -0.04968 -0.03686 D36 2.18098 0.00002 0.00000 -0.04884 -0.04878 2.13219 D37 -2.08321 0.00002 0.00000 -0.05247 -0.05234 -2.13555 D38 -2.15541 -0.00003 0.00000 -0.04592 -0.04594 -2.20135 D39 0.01275 0.00001 0.00000 -0.04504 -0.04505 -0.03230 D40 2.03176 0.00001 0.00000 -0.04867 -0.04861 1.98315 D41 2.11025 -0.00005 0.00000 -0.05015 -0.05023 2.06002 D42 -2.00477 -0.00001 0.00000 -0.04926 -0.04934 -2.05411 D43 0.01423 -0.00001 0.00000 -0.05290 -0.05289 -0.03866 D44 -0.56490 0.00010 0.00000 0.04982 0.05008 -0.51481 D45 3.00343 -0.00004 0.00000 -0.00176 -0.00168 3.00175 D46 1.21114 0.00003 0.00000 0.00567 0.00579 1.21694 D47 -2.74030 0.00007 0.00000 0.04805 0.04824 -2.69206 D48 0.82802 -0.00006 0.00000 -0.00353 -0.00352 0.82450 D49 -0.96426 0.00001 0.00000 0.00390 0.00395 -0.96031 D50 1.54272 0.00008 0.00000 0.05006 0.05017 1.59289 D51 -1.17215 -0.00006 0.00000 -0.00152 -0.00159 -1.17373 D52 -2.96443 0.00001 0.00000 0.00591 0.00588 -2.95854 D53 0.98962 0.00001 0.00000 0.02139 0.02025 1.00986 D54 -3.04956 0.00000 0.00000 0.02650 0.02679 -3.02277 D55 -1.02070 0.00001 0.00000 0.04183 0.04548 -0.97522 D56 -1.13213 0.00000 0.00000 0.01625 0.01530 -1.11682 D57 1.11188 0.00000 0.00000 0.02136 0.02185 1.13373 D58 3.14074 0.00001 0.00000 0.03669 0.04054 -3.10191 D59 3.10617 -0.00001 0.00000 0.01511 0.01360 3.11977 D60 -0.93300 -0.00001 0.00000 0.02023 0.02015 -0.91285 D61 1.09585 0.00000 0.00000 0.03556 0.03884 1.13469 D62 1.96639 -0.00026 0.00000 -0.34842 -0.35058 1.61581 D63 -2.20121 -0.00018 0.00000 -0.34501 -0.34206 -2.54327 D64 -0.12157 -0.00018 0.00000 -0.35331 -0.35155 -0.47312 D65 -1.96088 0.00017 0.00000 0.31666 0.31900 -1.64188 D66 2.20829 0.00010 0.00000 0.30307 0.30010 2.50840 D67 0.12713 0.00011 0.00000 0.32136 0.31987 0.44700 D68 0.00519 0.00001 0.00000 -0.01965 -0.01965 -0.01445 D69 -1.77622 0.00008 0.00000 0.04005 0.04033 -1.73590 D70 1.94737 -0.00024 0.00000 -0.06993 -0.06852 1.87885 D71 1.76634 0.00003 0.00000 0.03957 0.03911 1.80545 D72 -0.01508 0.00009 0.00000 0.09927 0.09909 0.08401 D73 -2.57467 -0.00022 0.00000 -0.01072 -0.00976 -2.58443 D74 -1.93281 0.00014 0.00000 -0.00372 -0.00566 -1.93846 D75 2.56896 0.00020 0.00000 0.05598 0.05432 2.62328 D76 0.00938 -0.00011 0.00000 -0.05401 -0.05453 -0.04515 D77 -2.06321 0.00004 0.00000 -0.18372 -0.18158 -2.24479 D78 -0.08505 0.00002 0.00000 -0.16768 -0.16562 -0.25067 D79 2.56938 0.00008 0.00000 -0.21219 -0.21254 2.35684 D80 2.05770 0.00006 0.00000 0.20875 0.20557 2.26327 D81 0.07031 0.00016 0.00000 0.25270 0.24963 0.31993 D82 -2.56163 -0.00011 0.00000 0.15681 0.15487 -2.40676 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.617159 0.001800 NO RMS Displacement 0.091524 0.001200 NO Predicted change in Energy=-5.734490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824458 -0.713816 1.537794 2 6 0 0.808491 0.696823 1.537273 3 6 0 1.094034 1.355382 0.352319 4 6 0 2.108239 0.778876 -0.617179 5 6 0 2.116328 -0.779685 -0.625401 6 6 0 1.147292 -1.376524 0.371660 7 1 0 0.376693 -1.256926 2.366246 8 1 0 0.352191 1.232917 2.365051 9 1 0 0.956544 2.434901 0.306772 10 1 0 1.933548 1.175402 -1.626438 11 1 0 1.913306 -1.170097 -1.631965 12 1 0 1.008061 -2.455121 0.319565 13 1 0 3.126405 -1.135188 -0.377056 14 1 0 3.101974 1.145512 -0.326867 15 6 0 -2.605344 0.019860 0.137895 16 6 0 -0.708313 0.694646 -0.825743 17 6 0 -0.739654 -0.687979 -0.834509 18 1 0 -3.405876 0.013770 -0.627359 19 1 0 -0.409760 1.336307 -1.645190 20 1 0 -0.411758 -1.359537 -1.615153 21 1 0 -3.035995 0.021633 1.141692 22 8 0 -1.767808 -1.120682 -0.011370 23 8 0 -1.768106 1.149332 -0.032334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410730 0.000000 3 C 2.399917 1.385406 0.000000 4 C 2.918927 2.517487 1.516871 0.000000 5 C 2.520453 2.927059 2.561158 1.558603 0.000000 6 C 1.379592 2.402543 2.732494 2.558705 1.513070 7 H 1.087103 2.165821 3.375593 4.005442 3.493428 8 H 2.167293 1.086657 2.148585 3.490495 4.013172 9 H 3.383383 2.134705 1.089192 2.218672 3.542260 10 H 3.848583 3.391734 2.157002 1.098341 2.204053 11 H 3.382478 3.840583 3.314609 2.205966 1.098549 12 H 2.133058 3.384878 3.811614 3.542121 2.219979 13 H 3.023767 3.520461 3.296279 2.181275 1.099233 14 H 3.481543 2.989382 2.130062 1.098278 2.183347 15 C 3.776445 3.751108 3.938907 4.833643 4.849338 16 C 3.149517 2.807943 2.252300 2.825519 3.192552 17 C 2.841643 3.152742 2.991035 3.210823 2.865095 18 H 4.807598 4.786762 4.796757 5.566952 5.578917 19 H 3.982171 3.467152 2.500360 2.776302 3.449422 20 H 3.447646 3.956693 3.675478 3.452411 2.776159 21 H 3.949795 3.923320 4.411250 5.489097 5.505557 22 O 3.047177 3.512683 3.801749 4.358791 3.947129 23 O 3.557809 3.050784 2.895213 3.937680 4.377403 6 7 8 9 10 6 C 0.000000 7 H 2.141612 0.000000 8 H 3.378606 2.489964 0.000000 9 H 3.816747 4.266995 2.458967 0.000000 10 H 3.335105 4.927630 4.293714 2.505629 0.000000 11 H 2.154972 4.284205 4.918099 4.203583 2.345593 12 H 1.088793 2.454221 4.267998 4.890311 4.221866 13 H 2.129720 3.886058 4.563259 4.233373 2.884907 14 H 3.266403 4.522358 3.849074 2.582032 1.747855 15 C 4.010837 3.935514 3.895991 4.306738 5.004967 16 C 3.027671 3.895467 3.405227 2.661358 2.802083 17 C 2.342968 3.437260 3.888335 3.732558 3.353408 18 H 4.864391 4.988403 4.956199 5.075942 5.554908 19 H 3.721766 4.840969 4.083294 2.623710 2.348900 20 H 2.525539 4.060015 4.811077 4.468088 3.453477 21 H 4.477464 3.844565 3.800476 4.739338 5.804316 22 O 2.951266 3.204762 3.959950 4.490599 4.645480 23 O 3.878492 4.017887 3.201577 3.031732 4.030396 11 12 13 14 15 11 H 0.000000 12 H 2.505838 0.000000 13 H 1.745744 2.591309 0.000000 14 H 2.911745 4.215081 2.281383 0.000000 15 C 4.996659 4.383519 5.869604 5.835801 0.000000 16 C 3.316647 3.765463 4.272549 3.869166 2.232188 17 C 2.811863 2.740290 3.918631 4.286898 2.219776 18 H 5.541162 5.145380 6.637277 6.612356 1.107476 19 H 3.417437 4.499490 4.496767 3.755883 3.119778 20 H 2.332830 2.638054 3.755238 4.503473 3.128535 21 H 5.797325 4.812962 6.451357 6.410494 1.092278 22 O 4.022359 3.097692 4.907877 5.380516 1.422879 23 O 4.635878 4.563225 5.412402 4.878980 1.416211 16 17 18 19 20 16 C 0.000000 17 C 1.383008 0.000000 18 H 2.789229 2.764798 0.000000 19 H 1.082754 2.205395 3.429547 0.000000 20 H 2.220536 1.080700 3.438961 2.696012 0.000000 21 H 3.121194 3.111608 1.807323 4.048727 4.049006 22 O 2.254141 1.386323 2.085592 3.248147 2.113775 23 O 1.399785 2.253200 2.079867 2.116924 3.261812 21 22 23 21 H 0.000000 22 O 2.059790 0.000000 23 O 2.063391 2.270111 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849262 -0.742571 1.445076 2 6 0 0.816336 0.667316 1.481021 3 6 0 1.066160 1.359196 0.307036 4 6 0 2.064276 0.820240 -0.700034 5 6 0 2.090902 -0.737387 -0.748320 6 6 0 1.152685 -1.371437 0.255228 7 1 0 0.427549 -1.312072 2.269466 8 1 0 0.373104 1.176497 2.332551 9 1 0 0.914679 2.437702 0.292312 10 1 0 1.861284 1.239943 -1.694517 11 1 0 1.869109 -1.104734 -1.759594 12 1 0 1.025248 -2.450040 0.178776 13 1 0 3.110709 -1.086296 -0.532519 14 1 0 3.060050 1.191915 -0.423434 15 6 0 -2.620902 -0.017014 0.143896 16 6 0 -0.755166 0.705806 -0.845661 17 6 0 -0.770084 -0.676440 -0.889079 18 1 0 -3.438976 -0.013833 -0.602594 19 1 0 -0.483587 1.371710 -1.655088 20 1 0 -0.452482 -1.323841 -1.694008 21 1 0 -3.027956 -0.046071 1.157077 22 8 0 -1.773437 -1.142763 -0.053785 23 8 0 -1.801507 1.126871 -0.016641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9671742 0.9964809 0.9244779 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4845811903 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.015653 -0.000660 -0.006366 Ang= -1.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490036632 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320513 0.000271327 0.001496765 2 6 -0.000021809 0.000344338 -0.000717822 3 6 0.000756549 -0.000161292 0.000717241 4 6 -0.000991435 -0.000271267 -0.000064924 5 6 0.000692227 0.000505547 -0.000012997 6 6 -0.000989498 -0.000640634 -0.001378768 7 1 -0.000011244 0.000000153 -0.000014785 8 1 -0.000254843 -0.000027654 -0.000057232 9 1 -0.000294442 -0.000098191 -0.000277244 10 1 0.000053397 -0.000097632 0.000038738 11 1 -0.000115773 0.000115692 0.000112728 12 1 0.000513987 -0.000089980 0.000156781 13 1 -0.000177449 -0.000013338 -0.000005878 14 1 0.000005002 -0.000036406 0.000156190 15 6 0.001383198 -0.001289447 0.002499621 16 6 -0.001433613 0.001700283 -0.001595651 17 6 0.005698020 -0.001484184 0.000329006 18 1 0.001941376 -0.000401218 0.000090861 19 1 0.000409900 0.000167915 0.000295106 20 1 -0.000311989 0.000130182 -0.000444455 21 1 0.000631998 0.000502153 0.000477542 22 8 -0.006652342 -0.001177220 -0.001063750 23 8 -0.001151735 0.002050875 -0.000737075 ------------------------------------------------------------------- Cartesian Forces: Max 0.006652342 RMS 0.001320160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003592007 RMS 0.000557491 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 --- -0.03889 0.00034 0.00150 0.00277 0.00428 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02300 Eigenvalues --- 0.02372 0.02528 0.02831 0.03216 0.03497 Eigenvalues --- 0.03608 0.04079 0.04362 0.04637 0.05185 Eigenvalues --- 0.05187 0.05469 0.07197 0.07203 0.07503 Eigenvalues --- 0.07548 0.07929 0.08523 0.09184 0.09383 Eigenvalues --- 0.09510 0.09992 0.10655 0.10956 0.11801 Eigenvalues --- 0.11870 0.12564 0.14557 0.18552 0.18960 Eigenvalues --- 0.22763 0.25301 0.25517 0.25886 0.28533 Eigenvalues --- 0.28654 0.29880 0.30408 0.31507 0.31814 Eigenvalues --- 0.31908 0.32727 0.33948 0.35263 0.35272 Eigenvalues --- 0.35972 0.36063 0.36974 0.38790 0.39046 Eigenvalues --- 0.41455 0.41522 0.43830 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 0.56447 0.55918 0.17572 -0.17390 0.15718 D82 R21 D11 D5 D69 1 -0.15336 -0.12363 0.11782 -0.11764 0.11255 RFO step: Lambda0=9.799300170D-06 Lambda=-1.35576869D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04705213 RMS(Int)= 0.00257919 Iteration 2 RMS(Cart)= 0.00313683 RMS(Int)= 0.00084994 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00084994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66589 0.00040 0.00000 0.00207 0.00186 2.66775 R2 2.60705 0.00124 0.00000 0.00609 0.00601 2.61306 R3 2.05433 -0.00001 0.00000 -0.00003 -0.00003 2.05430 R4 2.61804 -0.00030 0.00000 -0.00483 -0.00496 2.61308 R5 2.05348 0.00005 0.00000 0.00080 0.00080 2.05429 R6 2.86647 -0.00040 0.00000 -0.00448 -0.00426 2.86222 R7 2.05828 -0.00005 0.00000 -0.00056 -0.00056 2.05771 R8 4.25623 -0.00035 0.00000 0.08565 0.08562 4.34185 R9 2.94533 -0.00017 0.00000 -0.00263 -0.00212 2.94321 R10 2.07556 -0.00008 0.00000 -0.00026 -0.00026 2.07530 R11 2.07544 0.00003 0.00000 0.00090 0.00090 2.07635 R12 2.85929 0.00015 0.00000 0.00266 0.00282 2.86211 R13 2.07596 -0.00012 0.00000 -0.00030 -0.00030 2.07566 R14 2.07725 -0.00016 0.00000 -0.00101 -0.00101 2.07624 R15 2.05752 0.00002 0.00000 0.00025 0.00025 2.05777 R16 4.42757 -0.00026 0.00000 -0.06450 -0.06465 4.36292 R17 2.09283 -0.00146 0.00000 -0.00636 -0.00636 2.08647 R18 2.06411 0.00019 0.00000 0.00282 0.00282 2.06693 R19 2.68885 -0.00127 0.00000 -0.00494 -0.00547 2.68338 R20 2.67625 0.00056 0.00000 0.01001 0.01010 2.68635 R21 2.61351 0.00191 0.00000 0.00123 0.00120 2.61471 R22 2.04611 -0.00001 0.00000 -0.00237 -0.00237 2.04373 R23 2.64521 0.00051 0.00000 -0.01241 -0.01193 2.63328 R24 2.04223 0.00015 0.00000 0.00105 0.00105 2.04327 R25 2.61977 0.00359 0.00000 0.01492 0.01461 2.63438 A1 2.07450 -0.00027 0.00000 -0.00513 -0.00497 2.06953 A2 2.08884 0.00015 0.00000 0.00163 0.00150 2.09034 A3 2.09504 0.00010 0.00000 0.00120 0.00110 2.09614 A4 2.06384 0.00029 0.00000 0.00461 0.00473 2.06856 A5 2.09184 -0.00015 0.00000 -0.00168 -0.00176 2.09007 A6 2.09854 -0.00012 0.00000 -0.00140 -0.00147 2.09707 A7 2.09880 -0.00009 0.00000 0.00515 0.00483 2.10363 A8 2.07246 0.00007 0.00000 0.00492 0.00463 2.07709 A9 1.71428 0.00021 0.00000 -0.01297 -0.01272 1.70155 A10 2.02012 0.00010 0.00000 0.00354 0.00363 2.02375 A11 1.66016 -0.00011 0.00000 -0.01217 -0.01238 1.64778 A12 1.73946 -0.00028 0.00000 -0.00494 -0.00489 1.73458 A13 1.96806 0.00043 0.00000 0.00154 0.00151 1.96957 A14 1.92170 -0.00004 0.00000 0.00227 0.00226 1.92397 A15 1.88510 -0.00021 0.00000 -0.00093 -0.00092 1.88418 A16 1.93584 -0.00015 0.00000 0.00052 0.00055 1.93639 A17 1.90765 -0.00017 0.00000 -0.00227 -0.00230 1.90535 A18 1.84033 0.00011 0.00000 -0.00142 -0.00142 1.83891 A19 1.96887 0.00001 0.00000 0.00047 0.00037 1.96925 A20 1.93826 -0.00001 0.00000 -0.00137 -0.00132 1.93695 A21 1.90390 0.00002 0.00000 0.00171 0.00172 1.90563 A22 1.92329 -0.00003 0.00000 -0.00148 -0.00144 1.92185 A23 1.88815 -0.00003 0.00000 -0.00107 -0.00104 1.88710 A24 1.83578 0.00004 0.00000 0.00187 0.00186 1.83764 A25 2.11460 -0.00033 0.00000 -0.00603 -0.00632 2.10828 A26 2.07875 0.00012 0.00000 -0.00060 -0.00097 2.07777 A27 1.67651 0.00008 0.00000 0.01966 0.01987 1.69639 A28 2.02765 0.00014 0.00000 -0.00457 -0.00442 2.02324 A29 1.63147 -0.00010 0.00000 0.00710 0.00686 1.63832 A30 1.73504 0.00019 0.00000 0.00261 0.00269 1.73773 A31 1.92840 0.00105 0.00000 0.00314 0.00302 1.93142 A32 1.92686 -0.00157 0.00000 -0.01364 -0.01253 1.91433 A33 1.92694 -0.00118 0.00000 -0.01172 -0.01067 1.91626 A34 1.90687 0.00006 0.00000 0.00736 0.00857 1.91544 A35 1.92011 -0.00047 0.00000 -0.00908 -0.00795 1.91216 A36 1.85322 0.00214 0.00000 0.02469 0.02010 1.87332 A37 1.89097 -0.00026 0.00000 -0.02102 -0.02111 1.86986 A38 1.57215 0.00013 0.00000 -0.02378 -0.02373 1.54842 A39 1.78657 -0.00035 0.00000 -0.00377 -0.00247 1.78410 A40 2.20670 -0.00008 0.00000 0.01331 0.01298 2.21968 A41 1.88722 0.00038 0.00000 0.01660 0.01505 1.90228 A42 2.03223 -0.00005 0.00000 -0.00109 -0.00100 2.03123 A43 1.84656 0.00006 0.00000 0.01975 0.01990 1.86646 A44 1.51566 0.00036 0.00000 0.02564 0.02585 1.54151 A45 1.77205 0.00062 0.00000 0.01821 0.01888 1.79093 A46 2.23819 -0.00024 0.00000 -0.01446 -0.01501 2.22318 A47 1.90189 -0.00050 0.00000 0.00132 -0.00092 1.90097 A48 2.04875 0.00031 0.00000 -0.01724 -0.01715 2.03160 A49 1.82208 -0.00071 0.00000 0.03346 0.02700 1.84908 A50 1.83036 -0.00053 0.00000 0.02231 0.01754 1.84790 D1 0.02159 -0.00019 0.00000 -0.02224 -0.02223 -0.00064 D2 2.90759 -0.00011 0.00000 -0.01582 -0.01588 2.89171 D3 -2.88272 -0.00010 0.00000 -0.01159 -0.01152 -2.89424 D4 0.00328 -0.00002 0.00000 -0.00518 -0.00516 -0.00188 D5 0.55453 0.00004 0.00000 0.02148 0.02144 0.57598 D6 -2.97273 -0.00013 0.00000 -0.01279 -0.01271 -2.98544 D7 -1.15209 0.00017 0.00000 0.00194 0.00223 -1.14986 D8 -2.82521 -0.00005 0.00000 0.01085 0.01074 -2.81446 D9 -0.06928 -0.00022 0.00000 -0.02342 -0.02341 -0.09270 D10 1.75136 0.00009 0.00000 -0.00869 -0.00848 1.74288 D11 -0.60510 0.00024 0.00000 0.02049 0.02053 -0.58457 D12 3.00246 0.00004 0.00000 -0.01292 -0.01301 2.98945 D13 1.15548 0.00022 0.00000 -0.00066 -0.00085 1.15463 D14 2.79310 0.00017 0.00000 0.01409 0.01419 2.80728 D15 0.11748 -0.00003 0.00000 -0.01932 -0.01935 0.09812 D16 -1.72950 0.00015 0.00000 -0.00707 -0.00719 -1.73670 D17 0.58365 -0.00009 0.00000 -0.01916 -0.01921 0.56445 D18 2.75591 0.00000 0.00000 -0.01564 -0.01564 2.74027 D19 -1.52615 -0.00001 0.00000 -0.01664 -0.01665 -1.54280 D20 -3.01058 0.00010 0.00000 0.01363 0.01360 -2.99698 D21 -0.83832 0.00019 0.00000 0.01716 0.01716 -0.82116 D22 1.16280 0.00018 0.00000 0.01615 0.01616 1.17896 D23 -1.20737 -0.00025 0.00000 0.00249 0.00241 -1.20496 D24 0.96489 -0.00016 0.00000 0.00602 0.00597 0.97086 D25 2.96601 -0.00017 0.00000 0.00501 0.00497 2.97098 D26 -0.98487 -0.00006 0.00000 -0.00790 -0.00755 -0.99243 D27 3.05091 0.00004 0.00000 -0.00660 -0.00688 3.04403 D28 1.00650 0.00010 0.00000 0.00083 0.00007 1.00657 D29 1.13749 -0.00014 0.00000 -0.00785 -0.00756 1.12993 D30 -1.10991 -0.00003 0.00000 -0.00655 -0.00688 -1.11680 D31 3.12887 0.00003 0.00000 0.00088 0.00006 3.12893 D32 -3.09956 -0.00012 0.00000 -0.00801 -0.00757 -3.10713 D33 0.93622 -0.00001 0.00000 -0.00671 -0.00689 0.92933 D34 -1.10819 0.00005 0.00000 0.00072 0.00005 -1.10813 D35 -0.03686 0.00009 0.00000 0.01856 0.01856 -0.01830 D36 2.13219 0.00005 0.00000 0.01592 0.01592 2.14811 D37 -2.13555 0.00011 0.00000 0.01843 0.01845 -2.11710 D38 -2.20135 -0.00006 0.00000 0.01404 0.01402 -2.18733 D39 -0.03230 -0.00010 0.00000 0.01140 0.01139 -0.02091 D40 1.98315 -0.00004 0.00000 0.01391 0.01391 1.99706 D41 2.06002 -0.00001 0.00000 0.01682 0.01680 2.07682 D42 -2.05411 -0.00005 0.00000 0.01417 0.01416 -2.03995 D43 -0.03866 0.00001 0.00000 0.01668 0.01669 -0.02198 D44 -0.51481 -0.00001 0.00000 -0.02056 -0.02049 -0.53530 D45 3.00175 0.00015 0.00000 0.01191 0.01191 3.01366 D46 1.21694 -0.00004 0.00000 0.00609 0.00612 1.22305 D47 -2.69206 0.00001 0.00000 -0.01798 -0.01793 -2.70999 D48 0.82450 0.00018 0.00000 0.01449 0.01447 0.83897 D49 -0.96031 -0.00001 0.00000 0.00866 0.00868 -0.95163 D50 1.59289 0.00000 0.00000 -0.01884 -0.01880 1.57409 D51 -1.17373 0.00016 0.00000 0.01363 0.01360 -1.16013 D52 -2.95854 -0.00003 0.00000 0.00781 0.00780 -2.95074 D53 1.00986 -0.00013 0.00000 -0.00944 -0.00980 1.00006 D54 -3.02277 -0.00027 0.00000 -0.01334 -0.01319 -3.03595 D55 -0.97522 0.00015 0.00000 -0.02501 -0.02395 -0.99917 D56 -1.11682 0.00020 0.00000 -0.00718 -0.00751 -1.12433 D57 1.13373 0.00007 0.00000 -0.01108 -0.01090 1.12283 D58 -3.10191 0.00048 0.00000 -0.02275 -0.02166 -3.12356 D59 3.11977 0.00005 0.00000 -0.00444 -0.00491 3.11486 D60 -0.91285 -0.00008 0.00000 -0.00834 -0.00830 -0.92116 D61 1.13469 0.00033 0.00000 -0.02001 -0.01906 1.11563 D62 1.61581 0.00035 0.00000 0.17409 0.17346 1.78928 D63 -2.54327 0.00069 0.00000 0.17406 0.17473 -2.36854 D64 -0.47312 0.00135 0.00000 0.18092 0.18134 -0.29178 D65 -1.64188 0.00056 0.00000 -0.14648 -0.14576 -1.78764 D66 2.50840 0.00034 0.00000 -0.13656 -0.13735 2.37104 D67 0.44700 -0.00070 0.00000 -0.15456 -0.15482 0.29218 D68 -0.01445 -0.00004 0.00000 0.00970 0.00971 -0.00475 D69 -1.73590 -0.00047 0.00000 -0.03528 -0.03507 -1.77097 D70 1.87885 0.00048 0.00000 0.03995 0.04016 1.91901 D71 1.80545 -0.00013 0.00000 -0.03316 -0.03350 1.77195 D72 0.08401 -0.00056 0.00000 -0.07815 -0.07828 0.00573 D73 -2.58443 0.00039 0.00000 -0.00292 -0.00305 -2.58747 D74 -1.93846 0.00030 0.00000 0.01610 0.01559 -1.92287 D75 2.62328 -0.00013 0.00000 -0.02889 -0.02919 2.59409 D76 -0.04515 0.00082 0.00000 0.04634 0.04605 0.00089 D77 -2.24479 0.00079 0.00000 0.08750 0.08783 -2.15697 D78 -0.25067 0.00049 0.00000 0.06864 0.06878 -0.18189 D79 2.35684 0.00084 0.00000 0.11714 0.11662 2.47346 D80 2.26327 -0.00144 0.00000 -0.10785 -0.10858 2.15469 D81 0.31993 -0.00160 0.00000 -0.13851 -0.13919 0.18074 D82 -2.40676 -0.00063 0.00000 -0.07269 -0.07328 -2.48004 Item Value Threshold Converged? Maximum Force 0.003592 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.302764 0.001800 NO RMS Displacement 0.046796 0.001200 NO Predicted change in Energy=-8.497538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789361 -0.706415 1.530905 2 6 0 0.783031 0.705284 1.528894 3 6 0 1.103079 1.365287 0.356693 4 6 0 2.117592 0.779841 -0.603562 5 6 0 2.114025 -0.777613 -0.611663 6 6 0 1.114408 -1.368027 0.361002 7 1 0 0.325820 -1.247049 2.352247 8 1 0 0.313042 1.243817 2.347943 9 1 0 0.962979 2.443783 0.302773 10 1 0 1.957678 1.178084 -1.614440 11 1 0 1.931174 -1.165189 -1.623005 12 1 0 0.980355 -2.447428 0.309275 13 1 0 3.113612 -1.142374 -0.337953 14 1 0 3.112681 1.136783 -0.304136 15 6 0 -2.580469 0.003551 0.174243 16 6 0 -0.715622 0.689270 -0.873886 17 6 0 -0.718284 -0.694369 -0.870983 18 1 0 -3.470002 0.003096 -0.479815 19 1 0 -0.386896 1.340514 -1.672295 20 1 0 -0.388474 -1.353074 -1.662463 21 1 0 -2.875779 0.008247 1.227384 22 8 0 -1.787188 -1.142651 -0.096465 23 8 0 -1.781170 1.146438 -0.100986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411714 0.000000 3 C 2.401904 1.382784 0.000000 4 C 2.920462 2.516740 1.514619 0.000000 5 C 2.520000 2.924468 2.559637 1.557479 0.000000 6 C 1.382773 2.402582 2.733341 2.559315 1.514562 7 H 1.087087 2.167615 3.377968 4.006936 3.493252 8 H 2.167449 1.087083 2.145691 3.490423 4.011107 9 H 3.385587 2.134979 1.088894 2.218846 3.540973 10 H 3.848311 3.388789 2.156560 1.098201 2.203352 11 H 3.385464 3.840751 3.317869 2.203896 1.098391 12 H 2.135413 3.386148 3.814985 3.541447 2.218472 13 H 3.014106 3.511490 3.288334 2.181172 1.098700 14 H 3.487488 2.995573 2.127770 1.098757 2.181009 15 C 3.701397 3.693324 3.931430 4.824871 4.823499 16 C 3.161634 2.831884 2.297607 2.847522 3.198032 17 C 2.835878 3.157908 3.011102 3.207335 2.845374 18 H 4.763252 4.755656 4.844417 5.642681 5.639880 19 H 3.979194 3.466967 2.517425 2.780108 3.444707 20 H 3.464544 3.974170 3.700163 3.457016 2.774498 21 H 3.746481 3.736798 4.293131 5.374148 5.375668 22 O 3.078512 3.558466 3.853407 4.381829 3.951979 23 O 3.564233 3.070220 2.928525 3.948077 4.374392 6 7 8 9 10 6 C 0.000000 7 H 2.145126 0.000000 8 H 3.378143 2.490903 0.000000 9 H 3.815261 4.269492 2.458670 0.000000 10 H 3.331090 4.927357 4.290644 2.503423 0.000000 11 H 2.155118 4.287948 4.918342 4.203654 2.343439 12 H 1.088923 2.458264 4.269282 4.891247 4.219027 13 H 2.129853 3.875554 4.555342 4.230399 2.889659 14 H 3.272549 4.528314 3.857843 2.588011 1.747179 15 C 3.945659 3.841123 3.825655 4.304333 5.017340 16 C 3.017686 3.904084 3.427222 2.698249 2.816717 17 C 2.308757 3.432903 3.896368 3.748647 3.349565 18 H 4.858370 4.898133 4.883341 5.120617 5.668129 19 H 3.704646 4.837395 4.081859 2.634437 2.350906 20 H 2.520573 4.079137 4.829009 4.483827 3.451594 21 H 4.308868 3.618194 3.598731 4.639268 5.727721 22 O 2.946070 3.236031 4.010153 4.537105 4.659837 23 O 3.862685 4.023251 3.223734 3.062104 4.033674 11 12 13 14 15 11 H 0.000000 12 H 2.506373 0.000000 13 H 1.746436 2.583188 0.000000 14 H 2.904212 4.215408 2.279408 0.000000 15 C 4.995096 4.324928 5.830785 5.824519 0.000000 16 C 3.317489 3.757005 4.278455 3.896253 2.246428 17 C 2.794072 2.711383 3.894645 4.283775 2.246625 18 H 5.643091 5.141343 6.684025 6.681902 1.104110 19 H 3.413858 4.488263 4.494302 3.763031 3.163690 20 H 2.327580 2.638003 3.750110 4.505833 3.165243 21 H 5.710383 4.662943 6.296588 6.283375 1.093771 22 O 4.019584 3.086480 4.906746 5.408111 1.419985 23 O 4.630514 4.550847 5.408669 4.898075 1.421556 16 17 18 19 20 16 C 0.000000 17 C 1.383645 0.000000 18 H 2.865787 2.865558 0.000000 19 H 1.081498 2.211938 3.565983 0.000000 20 H 2.213606 1.081253 3.568427 2.693606 0.000000 21 H 3.089564 3.090566 1.807665 4.046926 4.048592 22 O 2.260215 1.394055 2.071607 3.257325 2.110220 23 O 1.393473 2.260795 2.074342 2.109662 3.259658 21 22 23 21 H 0.000000 22 O 2.064503 0.000000 23 O 2.063544 2.289101 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820964 -0.708245 1.466753 2 6 0 0.812782 0.703445 1.467573 3 6 0 1.097182 1.366021 0.287657 4 6 0 2.083593 0.783683 -0.703275 5 6 0 2.081769 -0.773757 -0.714183 6 6 0 1.112108 -1.367279 0.286511 7 1 0 0.382606 -1.251000 2.300431 8 1 0 0.366539 1.239851 2.301170 9 1 0 0.954177 2.444427 0.239924 10 1 0 1.893345 1.183567 -1.708235 11 1 0 1.869580 -1.159719 -1.720400 12 1 0 0.977957 -2.446761 0.236751 13 1 0 3.089477 -1.137693 -0.470839 14 1 0 3.086648 1.141395 -0.432741 15 6 0 -2.588417 -0.000263 0.211674 16 6 0 -0.756259 0.689850 -0.889861 17 6 0 -0.757075 -0.693795 -0.889471 18 1 0 -3.496904 -0.000698 -0.415790 19 1 0 -0.452119 1.342993 -1.696421 20 1 0 -0.449980 -1.350609 -1.691591 21 1 0 -2.852456 0.002110 1.273095 22 8 0 -1.802032 -1.144913 -0.084521 23 8 0 -1.799061 1.144186 -0.084932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520453 0.9974422 0.9261372 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8540482630 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.011842 0.001145 0.004668 Ang= 1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574606 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081924 -0.000047823 -0.000315268 2 6 -0.000132661 -0.000047597 0.000020071 3 6 0.000147700 0.000017339 0.000146699 4 6 0.000053665 0.000035791 0.000002650 5 6 -0.000043770 -0.000070516 0.000017770 6 6 -0.000154470 0.000150269 0.000166819 7 1 0.000003588 0.000002686 0.000014593 8 1 -0.000001137 -0.000008279 -0.000004840 9 1 -0.000031431 0.000007186 0.000005524 10 1 -0.000049151 0.000022672 -0.000010764 11 1 0.000043443 -0.000004685 -0.000014642 12 1 -0.000024327 0.000004670 0.000061406 13 1 0.000004823 -0.000013059 0.000032912 14 1 0.000000961 0.000007760 -0.000071099 15 6 0.000236480 0.000623173 -0.000902581 16 6 -0.000221991 -0.000375326 0.000100013 17 6 -0.001256838 0.000412222 0.000426217 18 1 -0.000428254 0.000159967 0.000203497 19 1 0.000108258 -0.000012851 0.000075987 20 1 -0.000041677 0.000034514 -0.000006883 21 1 0.000137592 -0.000158770 -0.000097547 22 8 0.001434988 -0.000206949 0.000102074 23 8 0.000132285 -0.000532394 0.000047392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434988 RMS 0.000304695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070412 RMS 0.000142916 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00035 0.00178 0.00325 0.00474 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02301 Eigenvalues --- 0.02385 0.02529 0.02833 0.03217 0.03511 Eigenvalues --- 0.03611 0.04080 0.04363 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07200 0.07206 0.07504 Eigenvalues --- 0.07549 0.07938 0.08525 0.09192 0.09458 Eigenvalues --- 0.09536 0.10073 0.10657 0.10968 0.11803 Eigenvalues --- 0.11868 0.12641 0.14566 0.18601 0.18983 Eigenvalues --- 0.23129 0.25512 0.25758 0.25890 0.28656 Eigenvalues --- 0.29200 0.29885 0.30411 0.31509 0.31909 Eigenvalues --- 0.31970 0.32735 0.33957 0.35266 0.35274 Eigenvalues --- 0.35973 0.36064 0.37259 0.38792 0.39082 Eigenvalues --- 0.41527 0.41594 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56533 -0.55827 0.17502 -0.17406 -0.15769 D82 R21 D11 D5 D17 1 0.15548 0.12390 -0.11840 0.11687 0.11276 RFO step: Lambda0=7.799759864D-07 Lambda=-2.66449719D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00775684 RMS(Int)= 0.00004457 Iteration 2 RMS(Cart)= 0.00005259 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66775 -0.00007 0.00000 -0.00056 -0.00055 2.66720 R2 2.61306 -0.00028 0.00000 0.00051 0.00052 2.61358 R3 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R4 2.61308 -0.00002 0.00000 -0.00053 -0.00053 2.61255 R5 2.05429 -0.00001 0.00000 0.00004 0.00004 2.05433 R6 2.86222 -0.00001 0.00000 -0.00034 -0.00034 2.86188 R7 2.05771 0.00001 0.00000 0.00003 0.00003 2.05774 R8 4.34185 0.00003 0.00000 0.01425 0.01425 4.35610 R9 2.94321 0.00001 0.00000 0.00034 0.00034 2.94354 R10 2.07530 0.00002 0.00000 0.00031 0.00031 2.07561 R11 2.07635 -0.00002 0.00000 0.00002 0.00002 2.07637 R12 2.86211 -0.00002 0.00000 0.00058 0.00058 2.86269 R13 2.07566 0.00001 0.00000 -0.00017 -0.00017 2.07549 R14 2.07624 0.00002 0.00000 -0.00003 -0.00003 2.07621 R15 2.05777 0.00000 0.00000 0.00003 0.00003 2.05780 R16 4.36292 -0.00004 0.00000 -0.02121 -0.02121 4.34171 R17 2.08647 0.00023 0.00000 0.00086 0.00086 2.08733 R18 2.06693 -0.00013 0.00000 -0.00042 -0.00042 2.06651 R19 2.68338 0.00023 0.00000 0.00149 0.00149 2.68488 R20 2.68635 -0.00054 0.00000 -0.00230 -0.00230 2.68405 R21 2.61471 -0.00039 0.00000 -0.00054 -0.00055 2.61416 R22 2.04373 -0.00003 0.00000 -0.00043 -0.00043 2.04331 R23 2.63328 -0.00048 0.00000 -0.00263 -0.00264 2.63065 R24 2.04327 -0.00003 0.00000 0.00048 0.00048 2.04376 R25 2.63438 -0.00107 0.00000 -0.00175 -0.00175 2.63263 A1 2.06953 0.00005 0.00000 -0.00110 -0.00111 2.06841 A2 2.09034 -0.00003 0.00000 0.00004 0.00004 2.09038 A3 2.09614 -0.00002 0.00000 0.00080 0.00080 2.09694 A4 2.06856 -0.00005 0.00000 0.00089 0.00088 2.06944 A5 2.09007 0.00002 0.00000 0.00009 0.00009 2.09017 A6 2.09707 0.00003 0.00000 -0.00052 -0.00052 2.09655 A7 2.10363 0.00005 0.00000 0.00345 0.00340 2.10703 A8 2.07709 -0.00001 0.00000 0.00026 0.00025 2.07734 A9 1.70155 -0.00009 0.00000 -0.00429 -0.00427 1.69728 A10 2.02375 -0.00002 0.00000 0.00031 0.00031 2.02407 A11 1.64778 0.00002 0.00000 -0.00579 -0.00580 1.64199 A12 1.73458 0.00003 0.00000 0.00062 0.00062 1.73520 A13 1.96957 -0.00007 0.00000 -0.00037 -0.00044 1.96913 A14 1.92397 0.00001 0.00000 -0.00127 -0.00125 1.92272 A15 1.88418 0.00003 0.00000 0.00223 0.00226 1.88643 A16 1.93639 0.00003 0.00000 0.00041 0.00043 1.93682 A17 1.90535 0.00003 0.00000 -0.00001 0.00002 1.90536 A18 1.83891 -0.00002 0.00000 -0.00096 -0.00097 1.83794 A19 1.96925 0.00000 0.00000 0.00002 -0.00006 1.96919 A20 1.93695 0.00000 0.00000 -0.00037 -0.00035 1.93660 A21 1.90563 0.00001 0.00000 0.00007 0.00009 1.90571 A22 1.92185 0.00000 0.00000 0.00101 0.00104 1.92289 A23 1.88710 0.00000 0.00000 -0.00164 -0.00162 1.88549 A24 1.83764 0.00000 0.00000 0.00092 0.00091 1.83855 A25 2.10828 0.00004 0.00000 -0.00333 -0.00339 2.10489 A26 2.07777 -0.00002 0.00000 -0.00107 -0.00108 2.07669 A27 1.69639 -0.00004 0.00000 0.00403 0.00405 1.70044 A28 2.02324 -0.00002 0.00000 0.00010 0.00010 2.02334 A29 1.63832 0.00005 0.00000 0.00728 0.00728 1.64561 A30 1.73773 0.00000 0.00000 -0.00083 -0.00083 1.73690 A31 1.93142 -0.00016 0.00000 -0.00176 -0.00175 1.92967 A32 1.91433 0.00039 0.00000 0.00398 0.00398 1.91831 A33 1.91626 0.00015 0.00000 0.00199 0.00199 1.91825 A34 1.91544 -0.00030 0.00000 -0.00331 -0.00331 1.91212 A35 1.91216 -0.00006 0.00000 -0.00031 -0.00031 1.91185 A36 1.87332 -0.00003 0.00000 -0.00055 -0.00056 1.87276 A37 1.86986 0.00007 0.00000 -0.00342 -0.00343 1.86643 A38 1.54842 -0.00002 0.00000 -0.00622 -0.00620 1.54222 A39 1.78410 -0.00013 0.00000 0.00092 0.00094 1.78503 A40 2.21968 0.00003 0.00000 0.00324 0.00321 2.22289 A41 1.90228 -0.00002 0.00000 -0.00015 -0.00015 1.90212 A42 2.03123 0.00003 0.00000 0.00199 0.00198 2.03321 A43 1.86646 -0.00002 0.00000 0.00382 0.00380 1.87026 A44 1.54151 0.00005 0.00000 0.00686 0.00689 1.54840 A45 1.79093 -0.00029 0.00000 -0.00424 -0.00423 1.78669 A46 2.22318 -0.00005 0.00000 -0.00427 -0.00430 2.21887 A47 1.90097 0.00026 0.00000 0.00032 0.00032 1.90129 A48 2.03160 -0.00010 0.00000 -0.00001 -0.00001 2.03159 A49 1.84908 -0.00021 0.00000 -0.00184 -0.00186 1.84722 A50 1.84790 -0.00009 0.00000 -0.00051 -0.00052 1.84738 D1 -0.00064 -0.00002 0.00000 -0.00181 -0.00181 -0.00245 D2 2.89171 -0.00002 0.00000 0.00015 0.00016 2.89187 D3 -2.89424 -0.00002 0.00000 -0.00071 -0.00071 -2.89495 D4 -0.00188 -0.00002 0.00000 0.00125 0.00125 -0.00062 D5 0.57598 0.00001 0.00000 0.00832 0.00831 0.58428 D6 -2.98544 0.00000 0.00000 -0.00326 -0.00327 -2.98871 D7 -1.14986 -0.00003 0.00000 -0.00208 -0.00208 -1.15194 D8 -2.81446 0.00001 0.00000 0.00711 0.00709 -2.80737 D9 -0.09270 0.00000 0.00000 -0.00448 -0.00448 -0.09718 D10 1.74288 -0.00003 0.00000 -0.00330 -0.00329 1.73959 D11 -0.58457 0.00002 0.00000 0.00644 0.00645 -0.57812 D12 2.98945 -0.00003 0.00000 -0.00409 -0.00408 2.98537 D13 1.15463 -0.00001 0.00000 -0.00228 -0.00228 1.15235 D14 2.80728 0.00002 0.00000 0.00438 0.00439 2.81167 D15 0.09812 -0.00003 0.00000 -0.00615 -0.00615 0.09198 D16 -1.73670 -0.00001 0.00000 -0.00434 -0.00435 -1.74104 D17 0.56445 -0.00004 0.00000 -0.01838 -0.01839 0.54606 D18 2.74027 -0.00005 0.00000 -0.01910 -0.01911 2.72116 D19 -1.54280 -0.00005 0.00000 -0.01967 -0.01967 -1.56247 D20 -2.99698 0.00001 0.00000 -0.00821 -0.00820 -3.00518 D21 -0.82116 0.00000 0.00000 -0.00892 -0.00892 -0.83008 D22 1.17896 0.00000 0.00000 -0.00949 -0.00949 1.16948 D23 -1.20496 0.00005 0.00000 -0.01044 -0.01043 -1.21539 D24 0.97086 0.00004 0.00000 -0.01115 -0.01115 0.95971 D25 2.97098 0.00004 0.00000 -0.01172 -0.01171 2.95927 D26 -0.99243 0.00002 0.00000 -0.00443 -0.00442 -0.99685 D27 3.04403 -0.00002 0.00000 -0.00480 -0.00480 3.03922 D28 1.00657 -0.00003 0.00000 -0.00548 -0.00548 1.00109 D29 1.12993 0.00006 0.00000 -0.00280 -0.00281 1.12713 D30 -1.11680 0.00002 0.00000 -0.00317 -0.00319 -1.11998 D31 3.12893 0.00001 0.00000 -0.00386 -0.00387 3.12506 D32 -3.10713 0.00004 0.00000 -0.00368 -0.00368 -3.11081 D33 0.92933 0.00000 0.00000 -0.00405 -0.00406 0.92526 D34 -1.10813 -0.00001 0.00000 -0.00474 -0.00474 -1.11287 D35 -0.01830 0.00002 0.00000 0.02343 0.02343 0.00513 D36 2.14811 0.00001 0.00000 0.02449 0.02448 2.17260 D37 -2.11710 0.00001 0.00000 0.02544 0.02545 -2.09165 D38 -2.18733 0.00004 0.00000 0.02507 0.02508 -2.16225 D39 -0.02091 0.00004 0.00000 0.02614 0.02614 0.00523 D40 1.99706 0.00003 0.00000 0.02708 0.02710 2.02416 D41 2.07682 0.00003 0.00000 0.02601 0.02600 2.10282 D42 -2.03995 0.00003 0.00000 0.02707 0.02706 -2.01289 D43 -0.02198 0.00003 0.00000 0.02802 0.02802 0.00604 D44 -0.53530 -0.00001 0.00000 -0.02004 -0.02003 -0.55534 D45 3.01366 0.00000 0.00000 -0.00856 -0.00856 3.00510 D46 1.22305 -0.00001 0.00000 -0.01138 -0.01139 1.21167 D47 -2.70999 0.00000 0.00000 -0.02034 -0.02033 -2.73032 D48 0.83897 0.00001 0.00000 -0.00886 -0.00885 0.83012 D49 -0.95163 -0.00001 0.00000 -0.01168 -0.01168 -0.96332 D50 1.57409 0.00000 0.00000 -0.02106 -0.02106 1.55302 D51 -1.16013 0.00001 0.00000 -0.00958 -0.00959 -1.16972 D52 -2.95074 -0.00001 0.00000 -0.01240 -0.01242 -2.96316 D53 1.00006 0.00005 0.00000 -0.00418 -0.00419 0.99588 D54 -3.03595 0.00001 0.00000 -0.00543 -0.00541 -3.04136 D55 -0.99917 -0.00010 0.00000 -0.00415 -0.00415 -1.00332 D56 -1.12433 0.00001 0.00000 -0.00281 -0.00281 -1.12714 D57 1.12283 -0.00003 0.00000 -0.00405 -0.00403 1.11881 D58 -3.12356 -0.00014 0.00000 -0.00278 -0.00277 -3.12633 D59 3.11486 0.00002 0.00000 -0.00441 -0.00442 3.11045 D60 -0.92116 -0.00002 0.00000 -0.00565 -0.00564 -0.92679 D61 1.11563 -0.00013 0.00000 -0.00438 -0.00438 1.11125 D62 1.78928 0.00012 0.00000 -0.00241 -0.00240 1.78687 D63 -2.36854 -0.00001 0.00000 -0.00416 -0.00416 -2.37270 D64 -0.29178 -0.00026 0.00000 -0.00669 -0.00669 -0.29847 D65 -1.78764 -0.00035 0.00000 0.00311 0.00311 -1.78453 D66 2.37104 -0.00022 0.00000 0.00421 0.00421 2.37525 D67 0.29218 0.00019 0.00000 0.00867 0.00868 0.30085 D68 -0.00475 -0.00002 0.00000 0.00531 0.00531 0.00056 D69 -1.77097 -0.00005 0.00000 -0.00512 -0.00510 -1.77607 D70 1.91901 -0.00025 0.00000 0.00240 0.00241 1.92142 D71 1.77195 0.00003 0.00000 -0.00437 -0.00438 1.76756 D72 0.00573 0.00000 0.00000 -0.01480 -0.01479 -0.00906 D73 -2.58747 -0.00021 0.00000 -0.00727 -0.00729 -2.59476 D74 -1.92287 0.00011 0.00000 0.00594 0.00594 -1.91693 D75 2.59409 0.00008 0.00000 -0.00449 -0.00447 2.58962 D76 0.00089 -0.00012 0.00000 0.00304 0.00303 0.00393 D77 -2.15697 -0.00009 0.00000 -0.00385 -0.00384 -2.16081 D78 -0.18189 -0.00008 0.00000 -0.00732 -0.00732 -0.18921 D79 2.47346 0.00000 0.00000 0.00228 0.00227 2.47573 D80 2.15469 0.00015 0.00000 0.00464 0.00463 2.15932 D81 0.18074 0.00021 0.00000 0.00220 0.00220 0.18294 D82 -2.48004 0.00003 0.00000 0.01033 0.01034 -2.46970 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.039908 0.001800 NO RMS Displacement 0.007759 0.001200 NO Predicted change in Energy=-1.309658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785249 -0.705659 1.529433 2 6 0 0.786256 0.705762 1.529680 3 6 0 1.110151 1.366899 0.359507 4 6 0 2.115334 0.778837 -0.608646 5 6 0 2.115732 -0.778818 -0.607199 6 6 0 1.105637 -1.365857 0.357125 7 1 0 0.319061 -1.245220 2.349955 8 1 0 0.320252 1.245518 2.350227 9 1 0 0.971897 2.445702 0.306598 10 1 0 1.941300 1.170967 -1.619762 11 1 0 1.947180 -1.172660 -1.618506 12 1 0 0.968734 -2.444892 0.304831 13 1 0 3.112204 -1.139423 -0.317169 14 1 0 3.113549 1.140149 -0.325254 15 6 0 -2.579404 -0.000703 0.172722 16 6 0 -0.717875 0.691440 -0.871664 17 6 0 -0.715667 -0.691910 -0.870597 18 1 0 -3.469156 0.000064 -0.481807 19 1 0 -0.387077 1.347530 -1.664929 20 1 0 -0.388914 -1.344862 -1.668436 21 1 0 -2.876745 -0.001137 1.225072 22 8 0 -1.781623 -1.145100 -0.096543 23 8 0 -1.781125 1.143181 -0.094933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411421 0.000000 3 C 2.402038 1.382503 0.000000 4 C 2.923053 2.518775 1.514441 0.000000 5 C 2.518082 2.921942 2.559262 1.557656 0.000000 6 C 1.383047 2.401770 2.732761 2.559671 1.514869 7 H 1.087067 2.167361 3.377999 4.009579 3.491465 8 H 2.167259 1.087102 2.145143 3.492139 4.008498 9 H 3.385445 2.134897 1.088912 2.218909 3.541316 10 H 3.843905 3.386670 2.155622 1.098366 2.203944 11 H 3.387875 3.845425 3.326036 2.203732 1.098300 12 H 2.135006 3.385288 3.814806 3.541407 2.218830 13 H 3.002135 3.496513 3.278378 2.181383 1.098686 14 H 3.502549 3.007619 2.129300 1.098768 2.181184 15 C 3.695744 3.697039 3.939294 4.822736 4.822660 16 C 3.158566 2.833561 2.305148 2.846733 3.203269 17 C 2.830739 3.157624 3.014210 3.200981 2.844952 18 H 4.758477 4.759477 4.852432 5.639956 5.640334 19 H 3.974152 3.463250 2.518017 2.775105 3.450247 20 H 3.466066 3.976686 3.703161 3.450292 2.778468 21 H 3.741549 3.743002 4.303029 5.375103 5.374648 22 O 3.070137 3.558693 3.857522 4.376078 3.947697 23 O 3.555707 3.069552 2.935310 3.947029 4.375157 6 7 8 9 10 6 C 0.000000 7 H 2.145840 0.000000 8 H 3.377657 2.490738 0.000000 9 H 3.814240 4.269005 2.457946 0.000000 10 H 3.322934 4.922223 4.288842 2.505106 0.000000 11 H 2.156070 4.290073 4.923953 4.213045 2.343634 12 H 1.088941 2.458419 4.268875 4.890596 4.210033 13 H 2.128910 3.863470 4.538495 4.221744 2.899252 14 H 3.282898 4.544876 3.869342 2.586577 1.746673 15 C 3.934105 3.832788 3.834397 4.314459 5.002258 16 C 3.011244 3.899323 3.430057 2.705747 2.803713 17 C 2.297532 3.427648 3.898777 3.752102 3.330320 18 H 4.847503 4.890828 4.891951 5.130855 5.651459 19 H 3.698563 4.831177 4.078259 2.634333 2.335499 20 H 2.517344 4.081498 4.833491 4.485637 3.429528 21 H 4.298274 3.609194 3.611220 4.652167 5.716683 22 O 2.931010 3.226182 4.014924 4.542935 4.641607 23 O 3.851367 4.011573 3.225689 3.071957 4.022726 11 12 13 14 15 11 H 0.000000 12 H 2.505026 0.000000 13 H 1.746959 2.585653 0.000000 14 H 2.895169 4.224897 2.279587 0.000000 15 C 5.007189 4.310545 5.825040 5.827456 0.000000 16 C 3.336938 3.750383 4.281242 3.896115 2.243902 17 C 2.807354 2.700330 3.893475 4.279805 2.244950 18 H 5.657213 5.127522 6.681306 6.682538 1.104567 19 H 3.435442 4.483374 4.499596 3.753947 3.162434 20 H 2.342964 2.635727 3.758451 4.499629 3.161468 21 H 5.720896 4.648278 6.288221 6.292032 1.093550 22 O 4.027543 3.068391 4.898801 5.407160 1.420776 23 O 4.645928 4.538261 5.404104 4.900091 1.420338 16 17 18 19 20 16 C 0.000000 17 C 1.383353 0.000000 18 H 2.863483 2.865605 0.000000 19 H 1.081272 2.213199 3.565761 0.000000 20 H 2.211241 1.081509 3.564381 2.692395 0.000000 21 H 3.088152 3.088568 1.806762 4.045918 4.045651 22 O 2.259481 1.393127 2.075476 3.258496 2.109595 23 O 1.392078 2.259296 2.075051 2.109506 3.256459 21 22 23 21 H 0.000000 22 O 2.062670 0.000000 23 O 2.062101 2.288282 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814181 -0.704159 1.467694 2 6 0 0.816146 0.707260 1.466100 3 6 0 1.106434 1.366688 0.286184 4 6 0 2.082737 0.776689 -0.709941 5 6 0 2.082126 -0.780964 -0.706508 6 6 0 1.100010 -1.366066 0.287440 7 1 0 0.371606 -1.242352 2.302074 8 1 0 0.374486 1.248383 2.299115 9 1 0 0.967433 2.445521 0.235920 10 1 0 1.879735 1.167664 -1.716090 11 1 0 1.884067 -1.175962 -1.711998 12 1 0 0.960920 -2.445068 0.240520 13 1 0 3.086342 -1.141911 -0.445018 14 1 0 3.088990 1.137647 -0.456064 15 6 0 -2.587906 0.001477 0.208168 16 6 0 -0.756963 0.690976 -0.890620 17 6 0 -0.755658 -0.692374 -0.887843 18 1 0 -3.496255 0.002051 -0.420299 19 1 0 -0.448854 1.345827 -1.693980 20 1 0 -0.452608 -1.346565 -1.693979 21 1 0 -2.854621 0.002584 1.268693 22 8 0 -1.799037 -1.143827 -0.082638 23 8 0 -1.796949 1.144454 -0.083979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532283 0.9986451 0.9271081 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0972642197 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001351 0.000182 0.000888 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584383 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058648 -0.000056542 -0.000096852 2 6 0.000067043 -0.000005319 0.000098374 3 6 -0.000127999 0.000067293 -0.000103665 4 6 0.000087887 -0.000015344 -0.000007538 5 6 -0.000121425 -0.000028418 -0.000004011 6 6 0.000130239 0.000051623 0.000133424 7 1 -0.000038506 0.000004123 -0.000018421 8 1 0.000006897 0.000000702 -0.000001953 9 1 0.000065495 0.000010972 0.000043334 10 1 -0.000000289 -0.000009216 0.000013894 11 1 -0.000006042 -0.000001350 -0.000005723 12 1 -0.000045284 0.000008456 -0.000027875 13 1 0.000004349 -0.000001393 -0.000005777 14 1 -0.000019462 0.000012721 0.000003102 15 6 -0.000060402 -0.000226311 0.000141895 16 6 0.000332571 -0.000040978 0.000085499 17 6 -0.000106940 -0.000055625 -0.000356405 18 1 0.000065781 -0.000019279 -0.000032040 19 1 -0.000060701 -0.000041902 -0.000076542 20 1 0.000075011 -0.000024444 0.000051350 21 1 -0.000021673 -0.000005665 0.000028500 22 8 0.000006634 0.000198354 0.000087759 23 8 -0.000174535 0.000177541 0.000049670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356405 RMS 0.000094010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264862 RMS 0.000038630 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00008 0.00234 0.00353 0.00479 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02301 Eigenvalues --- 0.02388 0.02530 0.02834 0.03217 0.03524 Eigenvalues --- 0.03613 0.04080 0.04363 0.04652 0.05188 Eigenvalues --- 0.05190 0.05474 0.07203 0.07206 0.07504 Eigenvalues --- 0.07549 0.07941 0.08525 0.09193 0.09458 Eigenvalues --- 0.09552 0.10092 0.10657 0.10972 0.11803 Eigenvalues --- 0.11868 0.12640 0.14566 0.18601 0.18982 Eigenvalues --- 0.23140 0.25513 0.25758 0.25892 0.28657 Eigenvalues --- 0.29187 0.29885 0.30411 0.31509 0.31909 Eigenvalues --- 0.31971 0.32739 0.33960 0.35266 0.35274 Eigenvalues --- 0.35973 0.36065 0.37272 0.38792 0.39085 Eigenvalues --- 0.41530 0.41596 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56632 -0.55711 0.17582 -0.17350 -0.15732 D82 R21 D11 D5 D71 1 0.15493 0.12386 -0.11902 0.11623 0.11354 RFO step: Lambda0=2.805638083D-10 Lambda=-6.54572244D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01161731 RMS(Int)= 0.00007956 Iteration 2 RMS(Cart)= 0.00010097 RMS(Int)= 0.00002198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66720 0.00002 0.00000 0.00014 0.00012 2.66732 R2 2.61358 -0.00007 0.00000 -0.00115 -0.00116 2.61242 R3 2.05426 0.00000 0.00000 0.00010 0.00010 2.05436 R4 2.61255 0.00006 0.00000 0.00109 0.00108 2.61364 R5 2.05433 0.00000 0.00000 -0.00014 -0.00014 2.05419 R6 2.86188 0.00003 0.00000 0.00036 0.00037 2.86225 R7 2.05774 0.00000 0.00000 0.00015 0.00015 2.05789 R8 4.35610 0.00002 0.00000 -0.00965 -0.00966 4.34644 R9 2.94354 0.00003 0.00000 -0.00001 0.00001 2.94356 R10 2.07561 -0.00002 0.00000 0.00022 0.00022 2.07583 R11 2.07637 -0.00001 0.00000 -0.00025 -0.00025 2.07612 R12 2.86269 -0.00005 0.00000 -0.00056 -0.00055 2.86214 R13 2.07549 0.00001 0.00000 -0.00031 -0.00031 2.07517 R14 2.07621 0.00000 0.00000 0.00024 0.00024 2.07645 R15 2.05780 0.00000 0.00000 -0.00017 -0.00017 2.05764 R16 4.34171 -0.00005 0.00000 0.00891 0.00891 4.35062 R17 2.08733 -0.00003 0.00000 -0.00021 -0.00021 2.08712 R18 2.06651 0.00003 0.00000 0.00016 0.00016 2.06666 R19 2.68488 -0.00011 0.00000 -0.00158 -0.00157 2.68331 R20 2.68405 0.00015 0.00000 0.00162 0.00163 2.68568 R21 2.61416 -0.00002 0.00000 0.00011 0.00009 2.61425 R22 2.04331 0.00001 0.00000 0.00039 0.00039 2.04370 R23 2.63065 0.00026 0.00000 0.00215 0.00215 2.63280 R24 2.04376 0.00000 0.00000 -0.00036 -0.00036 2.04340 R25 2.63263 0.00002 0.00000 0.00022 0.00022 2.63285 A1 2.06841 0.00002 0.00000 0.00024 0.00021 2.06863 A2 2.09038 -0.00001 0.00000 -0.00009 -0.00008 2.09030 A3 2.09694 -0.00001 0.00000 0.00047 0.00049 2.09743 A4 2.06944 -0.00002 0.00000 -0.00021 -0.00024 2.06920 A5 2.09017 0.00001 0.00000 -0.00004 -0.00003 2.09013 A6 2.09655 0.00000 0.00000 -0.00077 -0.00076 2.09579 A7 2.10703 -0.00002 0.00000 0.00214 0.00211 2.10915 A8 2.07734 0.00000 0.00000 -0.00125 -0.00125 2.07609 A9 1.69728 -0.00002 0.00000 0.00008 0.00010 1.69738 A10 2.02407 0.00001 0.00000 -0.00165 -0.00162 2.02245 A11 1.64199 -0.00001 0.00000 -0.00220 -0.00223 1.63976 A12 1.73520 0.00004 0.00000 0.00409 0.00410 1.73930 A13 1.96913 -0.00002 0.00000 -0.00056 -0.00066 1.96846 A14 1.92272 0.00000 0.00000 -0.00151 -0.00147 1.92124 A15 1.88643 0.00000 0.00000 0.00179 0.00182 1.88826 A16 1.93682 0.00000 0.00000 0.00011 0.00014 1.93696 A17 1.90536 0.00002 0.00000 0.00070 0.00073 1.90610 A18 1.83794 0.00000 0.00000 -0.00045 -0.00046 1.83748 A19 1.96919 0.00002 0.00000 0.00057 0.00047 1.96966 A20 1.93660 0.00000 0.00000 -0.00020 -0.00017 1.93643 A21 1.90571 -0.00001 0.00000 -0.00048 -0.00045 1.90527 A22 1.92289 0.00000 0.00000 0.00141 0.00145 1.92433 A23 1.88549 -0.00001 0.00000 -0.00184 -0.00180 1.88368 A24 1.83855 0.00000 0.00000 0.00044 0.00043 1.83897 A25 2.10489 0.00002 0.00000 -0.00187 -0.00190 2.10299 A26 2.07669 -0.00001 0.00000 0.00119 0.00118 2.07787 A27 1.70044 0.00000 0.00000 -0.00086 -0.00085 1.69959 A28 2.02334 0.00000 0.00000 0.00161 0.00165 2.02499 A29 1.64561 -0.00001 0.00000 0.00223 0.00220 1.64780 A30 1.73690 -0.00002 0.00000 -0.00366 -0.00365 1.73326 A31 1.92967 0.00003 0.00000 0.00076 0.00076 1.93042 A32 1.91831 -0.00006 0.00000 -0.00110 -0.00110 1.91721 A33 1.91825 0.00000 0.00000 -0.00062 -0.00062 1.91763 A34 1.91212 0.00004 0.00000 0.00111 0.00111 1.91323 A35 1.91185 0.00002 0.00000 0.00005 0.00004 1.91190 A36 1.87276 -0.00003 0.00000 -0.00021 -0.00021 1.87254 A37 1.86643 0.00000 0.00000 0.00271 0.00266 1.86909 A38 1.54222 0.00005 0.00000 0.00312 0.00315 1.54537 A39 1.78503 0.00001 0.00000 0.00399 0.00401 1.78904 A40 2.22289 -0.00005 0.00000 -0.00310 -0.00313 2.21976 A41 1.90212 -0.00002 0.00000 -0.00132 -0.00131 1.90081 A42 2.03321 0.00003 0.00000 -0.00070 -0.00072 2.03249 A43 1.87026 0.00001 0.00000 -0.00266 -0.00271 1.86756 A44 1.54840 -0.00002 0.00000 -0.00158 -0.00155 1.54685 A45 1.78669 -0.00007 0.00000 -0.00603 -0.00600 1.78069 A46 2.21887 0.00003 0.00000 0.00356 0.00352 2.22240 A47 1.90129 -0.00002 0.00000 0.00085 0.00085 1.90214 A48 2.03159 0.00002 0.00000 0.00096 0.00093 2.03253 A49 1.84722 0.00012 0.00000 0.00057 0.00056 1.84778 A50 1.84738 -0.00005 0.00000 0.00005 0.00005 1.84743 D1 -0.00245 0.00004 0.00000 0.01140 0.01140 0.00895 D2 2.89187 0.00002 0.00000 0.00667 0.00667 2.89854 D3 -2.89495 0.00003 0.00000 0.00854 0.00854 -2.88640 D4 -0.00062 0.00001 0.00000 0.00381 0.00381 0.00318 D5 0.58428 -0.00004 0.00000 -0.00222 -0.00224 0.58205 D6 -2.98871 0.00001 0.00000 0.00061 0.00060 -2.98811 D7 -1.15194 -0.00003 0.00000 -0.00389 -0.00387 -1.15582 D8 -2.80737 -0.00003 0.00000 0.00057 0.00055 -2.80682 D9 -0.09718 0.00001 0.00000 0.00339 0.00339 -0.09379 D10 1.73959 -0.00002 0.00000 -0.00111 -0.00109 1.73850 D11 -0.57812 -0.00001 0.00000 -0.00140 -0.00138 -0.57950 D12 2.98537 0.00001 0.00000 0.00104 0.00104 2.98642 D13 1.15235 -0.00003 0.00000 -0.00347 -0.00349 1.14886 D14 2.81167 0.00001 0.00000 0.00324 0.00326 2.81494 D15 0.09198 0.00003 0.00000 0.00569 0.00569 0.09767 D16 -1.74104 -0.00001 0.00000 0.00117 0.00115 -1.73989 D17 0.54606 0.00000 0.00000 -0.01837 -0.01837 0.52769 D18 2.72116 -0.00001 0.00000 -0.01979 -0.01980 2.70136 D19 -1.56247 -0.00001 0.00000 -0.02013 -0.02012 -1.58259 D20 -3.00518 -0.00002 0.00000 -0.02069 -0.02068 -3.02586 D21 -0.83008 -0.00003 0.00000 -0.02210 -0.02211 -0.85219 D22 1.16948 -0.00003 0.00000 -0.02244 -0.02243 1.14705 D23 -1.21539 0.00002 0.00000 -0.01751 -0.01750 -1.23289 D24 0.95971 0.00002 0.00000 -0.01893 -0.01893 0.94078 D25 2.95927 0.00002 0.00000 -0.01927 -0.01925 2.94001 D26 -0.99685 -0.00001 0.00000 -0.01243 -0.01246 -1.00930 D27 3.03922 0.00002 0.00000 -0.01084 -0.01084 3.02838 D28 1.00109 -0.00002 0.00000 -0.01115 -0.01115 0.98993 D29 1.12713 -0.00003 0.00000 -0.01066 -0.01071 1.11641 D30 -1.11998 0.00000 0.00000 -0.00907 -0.00910 -1.12908 D31 3.12506 -0.00005 0.00000 -0.00938 -0.00941 3.11565 D32 -3.11081 -0.00001 0.00000 -0.01217 -0.01220 -3.12301 D33 0.92526 0.00002 0.00000 -0.01058 -0.01058 0.91468 D34 -1.11287 -0.00003 0.00000 -0.01089 -0.01090 -1.12377 D35 0.00513 -0.00001 0.00000 0.02557 0.02557 0.03070 D36 2.17260 0.00000 0.00000 0.02771 0.02770 2.20030 D37 -2.09165 -0.00001 0.00000 0.02785 0.02786 -2.06380 D38 -2.16225 -0.00001 0.00000 0.02789 0.02790 -2.13434 D39 0.00523 0.00000 0.00000 0.03003 0.03003 0.03526 D40 2.02416 0.00000 0.00000 0.03017 0.03019 2.05434 D41 2.10282 -0.00002 0.00000 0.02796 0.02795 2.13078 D42 -2.01289 -0.00001 0.00000 0.03010 0.03008 -1.98281 D43 0.00604 -0.00001 0.00000 0.03024 0.03024 0.03628 D44 -0.55534 0.00002 0.00000 -0.01763 -0.01763 -0.57297 D45 3.00510 -0.00002 0.00000 -0.02031 -0.02032 2.98479 D46 1.21167 0.00002 0.00000 -0.01763 -0.01765 1.19402 D47 -2.73032 0.00001 0.00000 -0.01888 -0.01887 -2.74919 D48 0.83012 -0.00002 0.00000 -0.02156 -0.02155 0.80857 D49 -0.96332 0.00001 0.00000 -0.01888 -0.01888 -0.98220 D50 1.55302 0.00002 0.00000 -0.01913 -0.01914 1.53389 D51 -1.16972 -0.00002 0.00000 -0.02181 -0.02182 -1.19154 D52 -2.96316 0.00001 0.00000 -0.01913 -0.01915 -2.98231 D53 0.99588 -0.00001 0.00000 -0.01216 -0.01213 0.98374 D54 -3.04136 0.00002 0.00000 -0.00954 -0.00954 -3.05090 D55 -1.00332 0.00004 0.00000 -0.00944 -0.00944 -1.01275 D56 -1.12714 -0.00003 0.00000 -0.01054 -0.01048 -1.13762 D57 1.11881 0.00000 0.00000 -0.00792 -0.00789 1.11092 D58 -3.12633 0.00002 0.00000 -0.00782 -0.00779 -3.13412 D59 3.11045 -0.00003 0.00000 -0.01208 -0.01205 3.09839 D60 -0.92679 0.00001 0.00000 -0.00946 -0.00946 -0.93625 D61 1.11125 0.00002 0.00000 -0.00936 -0.00936 1.10190 D62 1.78687 -0.00006 0.00000 -0.00131 -0.00131 1.78556 D63 -2.37270 -0.00004 0.00000 -0.00036 -0.00036 -2.37306 D64 -0.29847 0.00000 0.00000 0.00018 0.00018 -0.29830 D65 -1.78453 0.00003 0.00000 0.00236 0.00236 -1.78217 D66 2.37525 -0.00001 0.00000 0.00179 0.00179 2.37704 D67 0.30085 -0.00006 0.00000 0.00056 0.00056 0.30142 D68 0.00056 0.00003 0.00000 0.01433 0.01433 0.01489 D69 -1.77607 0.00002 0.00000 0.01700 0.01703 -1.75904 D70 1.92142 -0.00005 0.00000 0.00651 0.00652 1.92794 D71 1.76756 0.00007 0.00000 0.01935 0.01932 1.78689 D72 -0.00906 0.00007 0.00000 0.02202 0.02202 0.01296 D73 -2.59476 -0.00001 0.00000 0.01154 0.01152 -2.58324 D74 -1.91693 0.00002 0.00000 0.00906 0.00905 -1.90789 D75 2.58962 0.00002 0.00000 0.01172 0.01174 2.60136 D76 0.00393 -0.00006 0.00000 0.00124 0.00124 0.00516 D77 -2.16081 0.00007 0.00000 -0.00538 -0.00534 -2.16615 D78 -0.18921 0.00007 0.00000 -0.00098 -0.00098 -0.19019 D79 2.47573 0.00000 0.00000 -0.01083 -0.01084 2.46489 D80 2.15932 0.00002 0.00000 -0.00621 -0.00624 2.15307 D81 0.18294 0.00005 0.00000 -0.00073 -0.00073 0.18222 D82 -2.46970 -0.00003 0.00000 -0.01089 -0.01088 -2.48058 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.052023 0.001800 NO RMS Displacement 0.011616 0.001200 NO Predicted change in Energy=-3.337731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779361 -0.705082 1.528324 2 6 0 0.790559 0.706360 1.529790 3 6 0 1.113501 1.366177 0.357932 4 6 0 2.110572 0.774760 -0.616850 5 6 0 2.120752 -0.782766 -0.598781 6 6 0 1.102251 -1.366590 0.358166 7 1 0 0.306365 -1.241902 2.346818 8 1 0 0.328728 1.248686 2.350905 9 1 0 0.983307 2.446204 0.308013 10 1 0 1.919102 1.155094 -1.629446 11 1 0 1.970089 -1.188123 -1.608180 12 1 0 0.957746 -2.444397 0.302899 13 1 0 3.115166 -1.133416 -0.289640 14 1 0 3.110230 1.145905 -0.352388 15 6 0 -2.578576 -0.006760 0.174305 16 6 0 -0.717418 0.700032 -0.864427 17 6 0 -0.715163 -0.683292 -0.878952 18 1 0 -3.467659 0.001245 -0.480898 19 1 0 -0.395280 1.362510 -1.656227 20 1 0 -0.381289 -1.330166 -1.678537 21 1 0 -2.876076 -0.019866 1.226613 22 8 0 -1.780567 -1.146370 -0.109797 23 8 0 -1.780750 1.141563 -0.079937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411487 0.000000 3 C 2.402412 1.383077 0.000000 4 C 2.926401 2.520948 1.514636 0.000000 5 C 2.515937 2.918514 2.558869 1.557664 0.000000 6 C 1.382433 2.401453 2.732790 2.559834 1.514577 7 H 1.087122 2.167418 3.377753 4.013155 3.489894 8 H 2.167238 1.087030 2.145137 3.493872 4.004846 9 H 3.385463 2.134702 1.088991 2.218067 3.541511 10 H 3.838069 3.384634 2.154813 1.098483 2.204140 11 H 3.389516 3.850612 3.335234 2.203493 1.098135 12 H 2.135112 3.385333 3.814153 3.540892 2.219601 13 H 2.990726 3.478347 3.267105 2.181149 1.098810 14 H 3.520821 3.019382 2.130727 1.098637 2.181639 15 C 3.687379 3.700939 3.943363 4.819213 4.825301 16 C 3.152769 2.829543 2.300038 2.839790 3.213170 17 C 2.833559 3.162336 3.012344 3.190516 2.851456 18 H 4.751110 4.761562 4.853216 5.633247 5.644369 19 H 3.974428 3.462290 2.516599 2.775797 3.471428 20 H 3.467245 3.976685 3.694843 3.430344 2.779519 21 H 3.731323 3.750137 4.311896 5.375541 5.374232 22 O 3.071060 3.568128 3.860996 4.369074 3.948620 23 O 3.542707 3.064678 2.935791 3.945277 4.381091 6 7 8 9 10 6 C 0.000000 7 H 2.145627 0.000000 8 H 3.377723 2.490692 0.000000 9 H 3.814979 4.268150 2.456813 0.000000 10 H 3.313116 4.914996 4.287335 2.509268 0.000000 11 H 2.156736 4.291023 4.930158 4.225384 2.343867 12 H 1.088854 2.459246 4.269526 4.890671 4.196963 13 H 2.127405 3.853834 4.517867 4.209001 2.909111 14 H 3.293858 4.566070 3.880091 2.578896 1.746352 15 C 3.928286 3.816841 3.842675 4.326884 4.983225 16 C 3.012781 3.889901 3.425464 2.704848 2.782727 17 C 2.302249 3.429454 3.905666 3.753323 3.298826 18 H 4.843457 4.876951 4.897731 5.139194 5.627409 19 H 3.707878 4.826969 4.073604 2.633085 2.323813 20 H 2.519994 4.084622 4.836424 4.479897 3.386846 21 H 4.288933 3.588337 3.625469 4.671206 5.703625 22 O 2.928843 3.224805 4.029947 4.551940 4.614501 23 O 3.846356 3.990751 3.220305 3.081008 4.011243 11 12 13 14 15 11 H 0.000000 12 H 2.501057 0.000000 13 H 1.747210 2.593113 0.000000 14 H 2.885242 4.237081 2.280190 0.000000 15 C 5.026253 4.296997 5.822654 5.828255 0.000000 16 C 3.367638 3.749167 4.287261 3.887399 2.245536 17 C 2.827933 2.701275 3.901451 4.272805 2.244851 18 H 5.679301 5.116611 6.682636 6.677977 1.104456 19 H 3.478937 4.490144 4.518898 3.746400 3.161096 20 H 2.356714 2.638297 3.767352 4.481105 3.164253 21 H 5.734648 4.629232 6.279649 6.299851 1.093632 22 O 4.039098 3.058357 4.899052 5.406780 1.419945 23 O 4.672446 4.528248 5.402730 4.898564 1.421200 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 2.863429 2.864136 0.000000 19 H 1.081479 2.211738 3.560050 0.000000 20 H 2.213020 1.081320 3.568287 2.692804 0.000000 21 H 3.090390 3.089188 1.807211 4.046736 4.047313 22 O 2.260299 1.393243 2.073889 3.256523 2.110143 23 O 1.393216 2.259202 2.075273 2.110221 3.259364 21 22 23 21 H 0.000000 22 O 2.062800 0.000000 23 O 2.062941 2.288128 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807216 -0.694921 1.471242 2 6 0 0.819624 0.716483 1.462210 3 6 0 1.109647 1.367527 0.276912 4 6 0 2.078091 0.768089 -0.721542 5 6 0 2.087486 -0.789277 -0.692538 6 6 0 1.096136 -1.365154 0.297176 7 1 0 0.357249 -1.225355 2.306708 8 1 0 0.381790 1.265174 2.292194 9 1 0 0.978983 2.447303 0.222928 10 1 0 1.858209 1.141334 -1.731000 11 1 0 1.907832 -1.201721 -1.694294 12 1 0 0.949221 -2.443180 0.253816 13 1 0 3.090000 -1.138727 -0.409283 14 1 0 3.085176 1.140088 -0.488303 15 6 0 -2.587300 -0.002868 0.208274 16 6 0 -0.755858 0.694513 -0.888043 17 6 0 -0.755167 -0.688880 -0.892648 18 1 0 -3.494656 0.001350 -0.421418 19 1 0 -0.455825 1.350950 -1.693442 20 1 0 -0.444713 -1.341829 -1.696719 21 1 0 -2.854754 -0.008103 1.268685 22 8 0 -1.798644 -1.145316 -0.090183 23 8 0 -1.796075 1.142771 -0.076832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533057 0.9990307 0.9274536 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1290776977 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002161 0.000226 0.000209 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575889 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049560 0.000075275 0.000175015 2 6 -0.000005401 0.000031869 -0.000208253 3 6 0.000049668 -0.000005298 0.000215252 4 6 -0.000059957 -0.000062163 -0.000016964 5 6 0.000094281 -0.000000541 0.000018138 6 6 -0.000029340 -0.000030354 -0.000196047 7 1 0.000006980 0.000020090 -0.000007705 8 1 0.000029126 0.000019879 0.000030174 9 1 -0.000082072 -0.000015781 -0.000045742 10 1 0.000062402 0.000004881 -0.000006194 11 1 -0.000064770 0.000009912 -0.000015611 12 1 0.000066758 -0.000018375 0.000046325 13 1 0.000007351 -0.000003213 -0.000073241 14 1 0.000010718 -0.000028718 0.000074042 15 6 0.000135949 0.000448774 -0.000243553 16 6 -0.000431965 0.000000905 -0.000036950 17 6 -0.000072558 0.000037036 0.000359490 18 1 -0.000087013 0.000043090 0.000056473 19 1 0.000128725 0.000047318 0.000094914 20 1 -0.000147678 0.000048551 -0.000073109 21 1 0.000034533 -0.000013950 -0.000034983 22 8 0.000357579 -0.000295157 -0.000031581 23 8 0.000046243 -0.000314029 -0.000079890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448774 RMS 0.000133346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324323 RMS 0.000058409 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00024 0.00294 0.00349 0.00472 Eigenvalues --- 0.01345 0.01443 0.01501 0.01601 0.02302 Eigenvalues --- 0.02390 0.02532 0.02835 0.03217 0.03522 Eigenvalues --- 0.03613 0.04080 0.04363 0.04654 0.05188 Eigenvalues --- 0.05191 0.05474 0.07203 0.07205 0.07504 Eigenvalues --- 0.07548 0.07944 0.08525 0.09192 0.09459 Eigenvalues --- 0.09569 0.10108 0.10658 0.10976 0.11803 Eigenvalues --- 0.11867 0.12641 0.14567 0.18600 0.18981 Eigenvalues --- 0.23168 0.25514 0.25769 0.25889 0.28656 Eigenvalues --- 0.29185 0.29885 0.30411 0.31509 0.31909 Eigenvalues --- 0.31974 0.32742 0.33963 0.35266 0.35274 Eigenvalues --- 0.35974 0.36065 0.37291 0.38792 0.39089 Eigenvalues --- 0.41542 0.41603 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56709 -0.55604 0.17570 -0.17394 -0.15704 D82 R21 D11 D5 D17 1 0.15411 0.12386 -0.11951 0.11581 0.11377 RFO step: Lambda0=1.988714597D-08 Lambda=-2.40611164D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01926113 RMS(Int)= 0.00021808 Iteration 2 RMS(Cart)= 0.00027320 RMS(Int)= 0.00006041 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66732 -0.00002 0.00000 0.00002 0.00006 2.66738 R2 2.61242 0.00015 0.00000 -0.00026 -0.00024 2.61218 R3 2.05436 -0.00002 0.00000 0.00002 0.00002 2.05439 R4 2.61364 -0.00015 0.00000 0.00023 0.00024 2.61388 R5 2.05419 0.00002 0.00000 0.00001 0.00001 2.05420 R6 2.86225 0.00003 0.00000 0.00027 0.00026 2.86251 R7 2.05789 0.00000 0.00000 -0.00011 -0.00011 2.05779 R8 4.34644 0.00002 0.00000 -0.01306 -0.01306 4.33338 R9 2.94356 -0.00005 0.00000 -0.00001 -0.00003 2.94353 R10 2.07583 0.00000 0.00000 -0.00043 -0.00043 2.07540 R11 2.07612 0.00002 0.00000 0.00006 0.00006 2.07619 R12 2.86214 0.00001 0.00000 -0.00024 -0.00025 2.86189 R13 2.07517 0.00002 0.00000 0.00046 0.00046 2.07563 R14 2.07645 -0.00001 0.00000 -0.00007 -0.00007 2.07638 R15 2.05764 0.00001 0.00000 0.00010 0.00010 2.05774 R16 4.35062 0.00001 0.00000 0.01539 0.01539 4.36601 R17 2.08712 0.00004 0.00000 -0.00009 -0.00009 2.08703 R18 2.06666 -0.00004 0.00000 0.00001 0.00001 2.06667 R19 2.68331 0.00022 0.00000 0.00137 0.00141 2.68471 R20 2.68568 -0.00032 0.00000 -0.00134 -0.00130 2.68437 R21 2.61425 -0.00001 0.00000 0.00004 -0.00002 2.61423 R22 2.04370 0.00000 0.00000 0.00012 0.00012 2.04382 R23 2.63280 -0.00032 0.00000 0.00137 0.00135 2.63415 R24 2.04340 -0.00002 0.00000 -0.00018 -0.00018 2.04322 R25 2.63285 -0.00025 0.00000 -0.00196 -0.00197 2.63088 A1 2.06863 -0.00004 0.00000 0.00140 0.00133 2.06996 A2 2.09030 0.00001 0.00000 -0.00023 -0.00019 2.09011 A3 2.09743 0.00003 0.00000 -0.00138 -0.00134 2.09609 A4 2.06920 0.00004 0.00000 -0.00119 -0.00127 2.06793 A5 2.09013 -0.00001 0.00000 0.00020 0.00023 2.09037 A6 2.09579 -0.00002 0.00000 0.00142 0.00146 2.09725 A7 2.10915 0.00000 0.00000 -0.00534 -0.00547 2.10368 A8 2.07609 0.00000 0.00000 0.00053 0.00054 2.07663 A9 1.69738 0.00000 0.00000 0.00543 0.00547 1.70285 A10 2.02245 0.00001 0.00000 0.00107 0.00114 2.02359 A11 1.63976 0.00000 0.00000 0.00817 0.00813 1.64789 A12 1.73930 -0.00003 0.00000 -0.00479 -0.00477 1.73453 A13 1.96846 0.00005 0.00000 0.00090 0.00055 1.96902 A14 1.92124 0.00000 0.00000 0.00192 0.00204 1.92328 A15 1.88826 -0.00002 0.00000 -0.00324 -0.00314 1.88511 A16 1.93696 -0.00003 0.00000 -0.00060 -0.00051 1.93645 A17 1.90610 -0.00002 0.00000 -0.00049 -0.00037 1.90573 A18 1.83748 0.00001 0.00000 0.00143 0.00138 1.83886 A19 1.96966 -0.00004 0.00000 0.00002 -0.00033 1.96933 A20 1.93643 0.00002 0.00000 0.00046 0.00055 1.93698 A21 1.90527 0.00000 0.00000 0.00013 0.00024 1.90551 A22 1.92433 0.00000 0.00000 -0.00210 -0.00199 1.92234 A23 1.88368 0.00003 0.00000 0.00287 0.00297 1.88665 A24 1.83897 -0.00001 0.00000 -0.00136 -0.00141 1.83756 A25 2.10299 0.00000 0.00000 0.00543 0.00530 2.10829 A26 2.07787 0.00001 0.00000 -0.00030 -0.00029 2.07758 A27 1.69959 -0.00003 0.00000 -0.00464 -0.00460 1.69499 A28 2.02499 -0.00002 0.00000 -0.00137 -0.00130 2.02368 A29 1.64780 0.00004 0.00000 -0.00855 -0.00860 1.63921 A30 1.73326 0.00002 0.00000 0.00437 0.00439 1.73765 A31 1.93042 -0.00003 0.00000 -0.00015 -0.00015 1.93027 A32 1.91721 0.00009 0.00000 -0.00009 -0.00008 1.91713 A33 1.91763 0.00000 0.00000 -0.00011 -0.00010 1.91753 A34 1.91323 -0.00008 0.00000 -0.00112 -0.00113 1.91210 A35 1.91190 -0.00004 0.00000 0.00111 0.00110 1.91299 A36 1.87254 0.00007 0.00000 0.00039 0.00039 1.87294 A37 1.86909 -0.00001 0.00000 0.00341 0.00328 1.87237 A38 1.54537 -0.00003 0.00000 0.00585 0.00591 1.55127 A39 1.78904 -0.00003 0.00000 -0.00490 -0.00483 1.78422 A40 2.21976 0.00003 0.00000 -0.00148 -0.00151 2.21825 A41 1.90081 0.00002 0.00000 0.00012 0.00013 1.90093 A42 2.03249 -0.00002 0.00000 -0.00155 -0.00154 2.03095 A43 1.86756 0.00000 0.00000 -0.00321 -0.00334 1.86421 A44 1.54685 0.00003 0.00000 -0.00746 -0.00740 1.53944 A45 1.78069 -0.00002 0.00000 0.00726 0.00733 1.78802 A46 2.22240 -0.00004 0.00000 0.00154 0.00150 2.22390 A47 1.90214 0.00006 0.00000 0.00023 0.00024 1.90238 A48 2.03253 -0.00004 0.00000 0.00072 0.00074 2.03327 A49 1.84778 -0.00019 0.00000 -0.00004 -0.00009 1.84770 A50 1.84743 0.00001 0.00000 0.00059 0.00053 1.84796 D1 0.00895 -0.00001 0.00000 -0.00872 -0.00872 0.00023 D2 2.89854 0.00001 0.00000 -0.00665 -0.00664 2.89190 D3 -2.88640 -0.00001 0.00000 -0.00761 -0.00762 -2.89402 D4 0.00318 0.00001 0.00000 -0.00554 -0.00554 -0.00235 D5 0.58205 0.00001 0.00000 -0.00592 -0.00598 0.57606 D6 -2.98811 -0.00002 0.00000 0.00359 0.00357 -2.98453 D7 -1.15582 -0.00001 0.00000 0.00582 0.00586 -1.14996 D8 -2.80682 0.00001 0.00000 -0.00687 -0.00693 -2.81375 D9 -0.09379 -0.00002 0.00000 0.00264 0.00263 -0.09115 D10 1.73850 -0.00001 0.00000 0.00487 0.00492 1.74342 D11 -0.57950 0.00001 0.00000 -0.00638 -0.00631 -0.58581 D12 2.98642 -0.00001 0.00000 0.00333 0.00334 2.98976 D13 1.14886 0.00002 0.00000 0.00551 0.00547 1.15433 D14 2.81494 -0.00001 0.00000 -0.00828 -0.00822 2.80671 D15 0.09767 -0.00004 0.00000 0.00143 0.00144 0.09910 D16 -1.73989 -0.00001 0.00000 0.00362 0.00356 -1.73633 D17 0.52769 0.00002 0.00000 0.03721 0.03721 0.56490 D18 2.70136 0.00002 0.00000 0.03855 0.03850 2.73987 D19 -1.58259 0.00002 0.00000 0.03948 0.03948 -1.54311 D20 -3.02586 0.00003 0.00000 0.02773 0.02775 -2.99811 D21 -0.85219 0.00003 0.00000 0.02907 0.02905 -0.82314 D22 1.14705 0.00004 0.00000 0.02999 0.03002 1.17707 D23 -1.23289 0.00001 0.00000 0.02671 0.02677 -1.20612 D24 0.94078 0.00001 0.00000 0.02806 0.02807 0.96885 D25 2.94001 0.00001 0.00000 0.02898 0.02904 2.96906 D26 -1.00930 0.00000 0.00000 0.01983 0.01985 -0.98946 D27 3.02838 -0.00002 0.00000 0.01851 0.01851 3.04689 D28 0.98993 0.00001 0.00000 0.01913 0.01912 1.00905 D29 1.11641 0.00000 0.00000 0.01683 0.01678 1.13319 D30 -1.12908 -0.00002 0.00000 0.01550 0.01544 -1.11364 D31 3.11565 0.00001 0.00000 0.01612 0.01605 3.13170 D32 -3.12301 0.00000 0.00000 0.01899 0.01899 -3.10402 D33 0.91468 -0.00001 0.00000 0.01766 0.01765 0.93233 D34 -1.12377 0.00002 0.00000 0.01828 0.01826 -1.10552 D35 0.03070 -0.00001 0.00000 -0.04855 -0.04855 -0.01785 D36 2.20030 -0.00002 0.00000 -0.05096 -0.05100 2.14930 D37 -2.06380 -0.00002 0.00000 -0.05227 -0.05226 -2.11605 D38 -2.13434 -0.00002 0.00000 -0.05130 -0.05126 -2.18560 D39 0.03526 -0.00004 0.00000 -0.05371 -0.05371 -0.01845 D40 2.05434 -0.00004 0.00000 -0.05502 -0.05496 1.99938 D41 2.13078 -0.00001 0.00000 -0.05241 -0.05242 2.07835 D42 -1.98281 -0.00003 0.00000 -0.05481 -0.05487 -2.03768 D43 0.03628 -0.00003 0.00000 -0.05612 -0.05612 -0.01985 D44 -0.57297 0.00001 0.00000 0.03694 0.03693 -0.53604 D45 2.98479 0.00003 0.00000 0.02751 0.02748 3.01227 D46 1.19402 0.00000 0.00000 0.02727 0.02721 1.22123 D47 -2.74919 0.00002 0.00000 0.03793 0.03798 -2.71121 D48 0.80857 0.00004 0.00000 0.02851 0.02853 0.83710 D49 -0.98220 0.00000 0.00000 0.02827 0.02825 -0.95395 D50 1.53389 0.00001 0.00000 0.03906 0.03906 1.57295 D51 -1.19154 0.00003 0.00000 0.02964 0.02961 -1.16193 D52 -2.98231 -0.00001 0.00000 0.02940 0.02933 -2.95297 D53 0.98374 0.00001 0.00000 0.01944 0.01943 1.00317 D54 -3.05090 -0.00002 0.00000 0.01761 0.01761 -3.03329 D55 -1.01275 -0.00005 0.00000 0.01724 0.01725 -0.99551 D56 -1.13762 0.00002 0.00000 0.01639 0.01644 -1.12119 D57 1.11092 -0.00002 0.00000 0.01455 0.01462 1.12554 D58 -3.13412 -0.00005 0.00000 0.01418 0.01426 -3.11986 D59 3.09839 0.00002 0.00000 0.01897 0.01897 3.11736 D60 -0.93625 -0.00001 0.00000 0.01713 0.01715 -0.91910 D61 1.10190 -0.00004 0.00000 0.01677 0.01679 1.11868 D62 1.78556 0.00005 0.00000 -0.00021 -0.00021 1.78535 D63 -2.37306 0.00001 0.00000 -0.00118 -0.00118 -2.37425 D64 -0.29830 -0.00005 0.00000 -0.00025 -0.00027 -0.29857 D65 -1.78217 -0.00008 0.00000 -0.00705 -0.00704 -1.78921 D66 2.37704 -0.00001 0.00000 -0.00750 -0.00749 2.36955 D67 0.30142 0.00006 0.00000 -0.00699 -0.00697 0.29445 D68 0.01489 -0.00004 0.00000 -0.02291 -0.02291 -0.00802 D69 -1.75904 -0.00006 0.00000 -0.01092 -0.01087 -1.76991 D70 1.92794 -0.00003 0.00000 -0.01600 -0.01597 1.91198 D71 1.78689 -0.00007 0.00000 -0.01291 -0.01295 1.77393 D72 0.01296 -0.00010 0.00000 -0.00092 -0.00092 0.01204 D73 -2.58324 -0.00007 0.00000 -0.00599 -0.00601 -2.58926 D74 -1.90789 -0.00001 0.00000 -0.01896 -0.01898 -1.92687 D75 2.60136 -0.00004 0.00000 -0.00696 -0.00694 2.59442 D76 0.00516 -0.00001 0.00000 -0.01204 -0.01204 -0.00688 D77 -2.16615 -0.00003 0.00000 0.00989 0.00999 -2.15616 D78 -0.19019 -0.00004 0.00000 0.01149 0.01147 -0.17872 D79 2.46489 0.00002 0.00000 0.00612 0.00611 2.47100 D80 2.15307 0.00003 0.00000 0.00716 0.00707 2.16014 D81 0.18222 0.00001 0.00000 0.00731 0.00732 0.18954 D82 -2.48058 0.00004 0.00000 0.00254 0.00256 -2.47802 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.088869 0.001800 NO RMS Displacement 0.019261 0.001200 NO Predicted change in Energy=-1.265464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789365 -0.708050 1.529988 2 6 0 0.781665 0.703445 1.529040 3 6 0 1.100686 1.364067 0.356409 4 6 0 2.116464 0.780355 -0.603811 5 6 0 2.114757 -0.777274 -0.611612 6 6 0 1.115293 -1.368764 0.360374 7 1 0 0.326511 -1.249560 2.351204 8 1 0 0.311108 1.241158 2.348236 9 1 0 0.959789 2.442539 0.303278 10 1 0 1.955018 1.178295 -1.614624 11 1 0 1.933811 -1.165290 -1.623112 12 1 0 0.981305 -2.448134 0.308143 13 1 0 3.114533 -1.140694 -0.336521 14 1 0 3.111171 1.138911 -0.305360 15 6 0 -2.579277 0.006646 0.173647 16 6 0 -0.713190 0.689079 -0.873499 17 6 0 -0.720026 -0.694291 -0.870318 18 1 0 -3.469492 0.004815 -0.479981 19 1 0 -0.385082 1.337965 -1.674141 20 1 0 -0.390324 -1.354757 -1.660336 21 1 0 -2.875053 0.011807 1.226513 22 8 0 -1.784102 -1.140466 -0.091286 23 8 0 -1.779978 1.148004 -0.102526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411517 0.000000 3 C 2.401641 1.383206 0.000000 4 C 2.920555 2.517271 1.514776 0.000000 5 C 2.519506 2.924390 2.559443 1.557649 0.000000 6 C 1.382306 2.402319 2.732873 2.559435 1.514446 7 H 1.087135 2.167337 3.377810 4.007069 3.492730 8 H 2.167411 1.087033 2.146139 3.490878 4.010975 9 H 3.385273 2.135103 1.088934 2.218910 3.540928 10 H 3.847809 3.388932 2.156239 1.098255 2.203587 11 H 3.385391 3.841312 3.318170 2.204059 1.098377 12 H 2.134863 3.385691 3.814376 3.541665 2.218657 13 H 3.012879 3.510475 3.287790 2.181288 1.098772 14 H 3.488632 2.996874 2.128540 1.098671 2.181375 15 C 3.701108 3.690332 3.926591 4.822141 4.823393 16 C 3.160125 2.829662 2.293126 2.843941 3.196257 17 C 2.835475 3.156843 3.009434 3.208003 2.847773 18 H 4.762984 4.753586 4.840830 5.640894 5.640286 19 H 3.978938 3.467605 2.516212 2.777457 3.442731 20 H 3.462379 3.972641 3.698970 3.458169 2.776462 21 H 3.746765 3.733828 4.288611 5.371777 5.375831 22 O 3.072173 3.550863 3.846443 4.377974 3.950159 23 O 3.565328 3.069471 2.924984 3.945720 4.374337 6 7 8 9 10 6 C 0.000000 7 H 2.144712 0.000000 8 H 3.377869 2.490768 0.000000 9 H 3.814901 4.269266 2.458852 0.000000 10 H 3.330655 4.926896 4.290764 2.503427 0.000000 11 H 2.155363 4.287855 4.918919 4.204299 2.343696 12 H 1.088909 2.457526 4.268726 4.890723 4.218547 13 H 2.129469 3.874117 4.554155 4.229873 2.890628 14 H 3.273403 4.529510 3.859065 2.588113 1.747116 15 C 3.946703 3.842318 3.821934 4.298298 5.013033 16 C 3.016705 3.903589 3.425427 2.694120 2.812104 17 C 2.310392 3.432457 3.894648 3.746840 3.349094 18 H 4.859337 4.898847 4.880603 5.116104 5.664783 19 H 3.703614 4.837877 4.083328 2.634189 2.346296 20 H 2.519990 4.076442 4.826949 4.483084 3.452400 21 H 4.310340 3.620219 3.594605 4.633232 5.723839 22 O 2.943231 3.229914 4.001663 4.530182 4.655989 23 O 3.864064 4.025717 3.222972 3.057257 4.029584 11 12 13 14 15 11 H 0.000000 12 H 2.506532 0.000000 13 H 1.746433 2.583728 0.000000 14 H 2.903789 4.216588 2.279821 0.000000 15 C 4.996973 4.326868 5.830620 5.821741 0.000000 16 C 3.317713 3.756288 4.276432 3.892411 2.245999 17 C 2.798462 2.712796 3.897186 4.284610 2.244547 18 H 5.645491 5.142732 6.684470 6.679954 1.104407 19 H 3.412646 4.486760 4.492247 3.759916 3.162471 20 H 2.332141 2.636618 3.752643 4.507195 3.163610 21 H 5.712363 4.665427 6.296544 6.281073 1.093635 22 O 4.021192 3.084966 4.904770 5.404173 1.420690 23 O 4.632034 4.552532 5.408246 4.895361 1.420510 16 17 18 19 20 16 C 0.000000 17 C 1.383391 0.000000 18 H 2.867102 2.863681 0.000000 19 H 1.081543 2.210969 3.566075 0.000000 20 H 2.213735 1.081225 3.566924 2.692762 0.000000 21 H 3.089078 3.088594 1.807078 4.046288 4.046637 22 O 2.259635 1.392200 2.074437 3.256580 2.109611 23 O 1.393933 2.259879 2.074563 2.109928 3.259099 21 22 23 21 H 0.000000 22 O 2.062644 0.000000 23 O 2.063124 2.288502 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820917 -0.716359 1.462423 2 6 0 0.809453 0.695082 1.471461 3 6 0 1.092475 1.364612 0.294649 4 6 0 2.081433 0.790375 -0.698710 5 6 0 2.083627 -0.767163 -0.717231 6 6 0 1.114431 -1.368130 0.279286 7 1 0 0.383584 -1.264787 2.292982 8 1 0 0.361502 1.225840 2.307690 9 1 0 0.947235 2.443016 0.253097 10 1 0 1.889597 1.194753 -1.701626 11 1 0 1.874361 -1.148770 -1.725703 12 1 0 0.981841 -2.447495 0.223508 13 1 0 3.091941 -1.129605 -0.473841 14 1 0 3.083447 1.149715 -0.426830 15 6 0 -2.587638 -0.002008 0.209562 16 6 0 -0.754617 0.692882 -0.886646 17 6 0 -0.757693 -0.690492 -0.892836 18 1 0 -3.496482 -0.001908 -0.417907 19 1 0 -0.451659 1.348158 -1.691982 20 1 0 -0.449363 -1.344599 -1.696655 21 1 0 -2.852673 -0.004889 1.270592 22 8 0 -1.797470 -1.145013 -0.086304 23 8 0 -1.799738 1.143484 -0.081831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528622 0.9984433 0.9269705 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0434693178 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005971 -0.000225 -0.001680 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582347 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022080 0.000034994 0.000120324 2 6 -0.000026272 0.000035770 -0.000186931 3 6 0.000083983 -0.000007157 0.000213092 4 6 -0.000066169 -0.000029552 -0.000012345 5 6 0.000069722 -0.000021796 0.000000189 6 6 -0.000069940 -0.000017456 -0.000126422 7 1 -0.000005551 0.000013333 -0.000010350 8 1 0.000004208 0.000008634 0.000012065 9 1 -0.000030273 -0.000007126 -0.000012331 10 1 -0.000012764 -0.000014125 -0.000000430 11 1 0.000005104 -0.000008961 -0.000014190 12 1 0.000025421 -0.000011283 0.000038078 13 1 -0.000008302 0.000011981 -0.000000567 14 1 0.000014621 0.000005851 -0.000004167 15 6 0.000052971 0.000135543 -0.000209006 16 6 -0.000469472 -0.000051897 -0.000063228 17 6 0.000044205 0.000073045 0.000164995 18 1 -0.000101239 -0.000001645 0.000045582 19 1 0.000071478 0.000023910 0.000055995 20 1 -0.000056528 0.000043288 -0.000047026 21 1 0.000022178 0.000007049 -0.000018534 22 8 0.000194225 -0.000070380 0.000028351 23 8 0.000280473 -0.000152020 0.000026856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469472 RMS 0.000096634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291530 RMS 0.000040232 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00061 0.00187 0.00350 0.00535 Eigenvalues --- 0.01343 0.01445 0.01491 0.01602 0.02302 Eigenvalues --- 0.02437 0.02542 0.02841 0.03215 0.03552 Eigenvalues --- 0.03635 0.04080 0.04363 0.04658 0.05184 Eigenvalues --- 0.05191 0.05472 0.07174 0.07213 0.07505 Eigenvalues --- 0.07538 0.07939 0.08525 0.09173 0.09485 Eigenvalues --- 0.09651 0.10069 0.10656 0.11012 0.11803 Eigenvalues --- 0.11868 0.12677 0.14573 0.18604 0.18976 Eigenvalues --- 0.23192 0.25511 0.25773 0.25892 0.28657 Eigenvalues --- 0.29243 0.29886 0.30412 0.31510 0.31910 Eigenvalues --- 0.31967 0.32744 0.33965 0.35266 0.35274 Eigenvalues --- 0.35974 0.36065 0.37337 0.38792 0.39099 Eigenvalues --- 0.41558 0.41600 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56280 -0.56171 0.17617 -0.17222 -0.15804 D82 R21 D11 D5 D71 1 0.15379 0.12319 -0.11810 0.11640 0.11321 RFO step: Lambda0=6.301504957D-08 Lambda=-9.01997651D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00719824 RMS(Int)= 0.00003049 Iteration 2 RMS(Cart)= 0.00003619 RMS(Int)= 0.00001096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66738 -0.00001 0.00000 -0.00017 -0.00016 2.66722 R2 2.61218 0.00009 0.00000 0.00101 0.00102 2.61320 R3 2.05439 -0.00001 0.00000 -0.00011 -0.00011 2.05428 R4 2.61388 -0.00014 0.00000 -0.00091 -0.00090 2.61298 R5 2.05420 0.00001 0.00000 0.00011 0.00011 2.05430 R6 2.86251 0.00001 0.00000 -0.00026 -0.00026 2.86225 R7 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R8 4.33338 0.00002 0.00000 0.01625 0.01625 4.34963 R9 2.94353 -0.00001 0.00000 -0.00002 -0.00003 2.94350 R10 2.07540 0.00000 0.00000 0.00014 0.00014 2.07554 R11 2.07619 0.00001 0.00000 0.00011 0.00011 2.07630 R12 2.86189 0.00001 0.00000 0.00039 0.00038 2.86227 R13 2.07563 0.00001 0.00000 -0.00010 -0.00010 2.07553 R14 2.07638 -0.00001 0.00000 -0.00010 -0.00010 2.07628 R15 2.05774 0.00001 0.00000 0.00004 0.00004 2.05778 R16 4.36601 -0.00003 0.00000 -0.01834 -0.01834 4.34766 R17 2.08703 0.00006 0.00000 0.00020 0.00020 2.08722 R18 2.06667 -0.00003 0.00000 -0.00010 -0.00010 2.06657 R19 2.68471 0.00005 0.00000 0.00017 0.00017 2.68488 R20 2.68437 -0.00010 0.00000 -0.00037 -0.00037 2.68401 R21 2.61423 -0.00008 0.00000 -0.00001 -0.00002 2.61421 R22 2.04382 0.00000 0.00000 -0.00033 -0.00033 2.04349 R23 2.63415 -0.00029 0.00000 -0.00232 -0.00232 2.63183 R24 2.04322 -0.00001 0.00000 0.00036 0.00036 2.04358 R25 2.63088 -0.00014 0.00000 0.00099 0.00099 2.63187 A1 2.06996 -0.00003 0.00000 -0.00108 -0.00108 2.06887 A2 2.09011 0.00001 0.00000 0.00011 0.00012 2.09023 A3 2.09609 0.00002 0.00000 0.00063 0.00064 2.09672 A4 2.06793 0.00004 0.00000 0.00106 0.00105 2.06898 A5 2.09037 -0.00001 0.00000 -0.00009 -0.00009 2.09028 A6 2.09725 -0.00002 0.00000 -0.00056 -0.00056 2.09669 A7 2.10368 0.00002 0.00000 0.00250 0.00247 2.10615 A8 2.07663 -0.00001 0.00000 0.00053 0.00053 2.07716 A9 1.70285 -0.00002 0.00000 -0.00438 -0.00438 1.69848 A10 2.02359 0.00001 0.00000 0.00011 0.00011 2.02370 A11 1.64789 0.00000 0.00000 -0.00435 -0.00435 1.64354 A12 1.73453 -0.00001 0.00000 0.00139 0.00139 1.73593 A13 1.96902 0.00003 0.00000 0.00028 0.00023 1.96925 A14 1.92328 0.00000 0.00000 -0.00056 -0.00054 1.92274 A15 1.88511 -0.00001 0.00000 0.00086 0.00087 1.88599 A16 1.93645 -0.00002 0.00000 0.00022 0.00023 1.93669 A17 1.90573 -0.00001 0.00000 -0.00019 -0.00018 1.90555 A18 1.83886 0.00001 0.00000 -0.00065 -0.00065 1.83820 A19 1.96933 -0.00004 0.00000 -0.00017 -0.00022 1.96911 A20 1.93698 0.00001 0.00000 -0.00032 -0.00031 1.93667 A21 1.90551 0.00000 0.00000 0.00005 0.00007 1.90557 A22 1.92234 0.00000 0.00000 0.00047 0.00048 1.92283 A23 1.88665 0.00002 0.00000 -0.00073 -0.00072 1.88593 A24 1.83756 -0.00001 0.00000 0.00076 0.00075 1.83832 A25 2.10829 0.00000 0.00000 -0.00243 -0.00247 2.10582 A26 2.07758 0.00000 0.00000 -0.00072 -0.00072 2.07686 A27 1.69499 -0.00004 0.00000 0.00399 0.00400 1.69899 A28 2.02368 -0.00001 0.00000 -0.00002 -0.00002 2.02367 A29 1.63921 0.00002 0.00000 0.00496 0.00497 1.64417 A30 1.73765 0.00002 0.00000 -0.00127 -0.00127 1.73638 A31 1.93027 -0.00004 0.00000 -0.00044 -0.00044 1.92983 A32 1.91713 0.00007 0.00000 0.00088 0.00089 1.91802 A33 1.91753 0.00006 0.00000 0.00047 0.00047 1.91799 A34 1.91210 -0.00004 0.00000 -0.00013 -0.00013 1.91197 A35 1.91299 -0.00004 0.00000 -0.00070 -0.00070 1.91230 A36 1.87294 -0.00001 0.00000 -0.00007 -0.00008 1.87286 A37 1.87237 -0.00001 0.00000 -0.00422 -0.00424 1.86813 A38 1.55127 0.00000 0.00000 -0.00640 -0.00638 1.54489 A39 1.78422 -0.00009 0.00000 0.00135 0.00136 1.78558 A40 2.21825 0.00001 0.00000 0.00317 0.00314 2.22139 A41 1.90093 0.00005 0.00000 0.00069 0.00069 1.90162 A42 2.03095 -0.00001 0.00000 0.00157 0.00155 2.03250 A43 1.86421 0.00002 0.00000 0.00440 0.00438 1.86859 A44 1.53944 0.00003 0.00000 0.00706 0.00708 1.54652 A45 1.78802 -0.00006 0.00000 -0.00257 -0.00256 1.78547 A46 2.22390 -0.00002 0.00000 -0.00349 -0.00353 2.22037 A47 1.90238 0.00002 0.00000 -0.00060 -0.00060 1.90178 A48 2.03327 0.00000 0.00000 -0.00103 -0.00105 2.03222 A49 1.84770 -0.00008 0.00000 -0.00025 -0.00025 1.84744 A50 1.84796 0.00000 0.00000 -0.00021 -0.00022 1.84774 D1 0.00023 0.00000 0.00000 -0.00058 -0.00058 -0.00035 D2 2.89190 0.00001 0.00000 0.00113 0.00113 2.89303 D3 -2.89402 0.00000 0.00000 0.00082 0.00082 -2.89321 D4 -0.00235 0.00001 0.00000 0.00253 0.00253 0.00018 D5 0.57606 0.00000 0.00000 0.00563 0.00562 0.58168 D6 -2.98453 -0.00001 0.00000 -0.00293 -0.00293 -2.98747 D7 -1.14996 0.00000 0.00000 -0.00220 -0.00220 -1.15216 D8 -2.81375 0.00000 0.00000 0.00415 0.00414 -2.80960 D9 -0.09115 -0.00001 0.00000 -0.00441 -0.00441 -0.09557 D10 1.74342 -0.00001 0.00000 -0.00368 -0.00368 1.73974 D11 -0.58581 0.00002 0.00000 0.00523 0.00524 -0.58057 D12 2.98976 -0.00001 0.00000 -0.00294 -0.00294 2.98682 D13 1.15433 0.00001 0.00000 -0.00206 -0.00206 1.15227 D14 2.80671 0.00001 0.00000 0.00344 0.00345 2.81017 D15 0.09910 -0.00002 0.00000 -0.00473 -0.00473 0.09438 D16 -1.73633 0.00000 0.00000 -0.00384 -0.00385 -1.74018 D17 0.56490 -0.00002 0.00000 -0.01518 -0.01518 0.54972 D18 2.73987 -0.00002 0.00000 -0.01511 -0.01512 2.72475 D19 -1.54311 -0.00002 0.00000 -0.01570 -0.01570 -1.55881 D20 -2.99811 0.00001 0.00000 -0.00717 -0.00717 -3.00527 D21 -0.82314 0.00001 0.00000 -0.00710 -0.00711 -0.83024 D22 1.17707 0.00001 0.00000 -0.00769 -0.00769 1.16938 D23 -1.20612 0.00000 0.00000 -0.00782 -0.00782 -1.21393 D24 0.96885 0.00000 0.00000 -0.00776 -0.00776 0.96110 D25 2.96906 0.00000 0.00000 -0.00835 -0.00834 2.96072 D26 -0.98946 -0.00002 0.00000 -0.00723 -0.00722 -0.99668 D27 3.04689 -0.00003 0.00000 -0.00723 -0.00724 3.03965 D28 1.00905 -0.00001 0.00000 -0.00747 -0.00747 1.00158 D29 1.13319 -0.00001 0.00000 -0.00632 -0.00630 1.12689 D30 -1.11364 -0.00001 0.00000 -0.00632 -0.00633 -1.11997 D31 3.13170 0.00000 0.00000 -0.00655 -0.00655 3.12515 D32 -3.10402 0.00000 0.00000 -0.00694 -0.00693 -3.11095 D33 0.93233 -0.00001 0.00000 -0.00694 -0.00695 0.92537 D34 -1.10552 0.00001 0.00000 -0.00718 -0.00718 -1.11270 D35 -0.01785 0.00002 0.00000 0.01890 0.01890 0.00105 D36 2.14930 0.00001 0.00000 0.01914 0.01913 2.16843 D37 -2.11605 0.00001 0.00000 0.01990 0.01991 -2.09615 D38 -2.18560 0.00001 0.00000 0.01926 0.01927 -2.16634 D39 -0.01845 0.00000 0.00000 0.01950 0.01950 0.00105 D40 1.99938 0.00000 0.00000 0.02026 0.02027 2.01965 D41 2.07835 0.00001 0.00000 0.02003 0.02003 2.09838 D42 -2.03768 0.00000 0.00000 0.02027 0.02026 -2.01742 D43 -0.01985 0.00001 0.00000 0.02103 0.02103 0.00119 D44 -0.53604 0.00000 0.00000 -0.01552 -0.01552 -0.55156 D45 3.01227 0.00001 0.00000 -0.00707 -0.00707 3.00519 D46 1.22123 -0.00002 0.00000 -0.00819 -0.00820 1.21303 D47 -2.71121 0.00001 0.00000 -0.01533 -0.01532 -2.72653 D48 0.83710 0.00002 0.00000 -0.00688 -0.00687 0.83022 D49 -0.95395 -0.00002 0.00000 -0.00799 -0.00799 -0.96194 D50 1.57295 0.00000 0.00000 -0.01607 -0.01607 1.55688 D51 -1.16193 0.00001 0.00000 -0.00762 -0.00762 -1.16955 D52 -2.95297 -0.00003 0.00000 -0.00873 -0.00874 -2.96172 D53 1.00317 -0.00001 0.00000 -0.00700 -0.00702 0.99615 D54 -3.03329 -0.00002 0.00000 -0.00728 -0.00726 -3.04056 D55 -0.99551 -0.00001 0.00000 -0.00690 -0.00690 -1.00241 D56 -1.12119 -0.00001 0.00000 -0.00609 -0.00610 -1.12729 D57 1.12554 -0.00002 0.00000 -0.00636 -0.00635 1.11919 D58 -3.11986 -0.00001 0.00000 -0.00599 -0.00599 -3.12585 D59 3.11736 -0.00001 0.00000 -0.00698 -0.00699 3.11037 D60 -0.91910 -0.00002 0.00000 -0.00725 -0.00724 -0.92634 D61 1.11868 -0.00001 0.00000 -0.00688 -0.00688 1.11181 D62 1.78535 0.00006 0.00000 0.00186 0.00186 1.78721 D63 -2.37425 0.00003 0.00000 0.00179 0.00179 -2.37245 D64 -0.29857 -0.00004 0.00000 0.00084 0.00085 -0.29772 D65 -1.78921 -0.00004 0.00000 0.00228 0.00228 -1.78693 D66 2.36955 0.00000 0.00000 0.00298 0.00298 2.37254 D67 0.29445 0.00007 0.00000 0.00357 0.00357 0.29802 D68 -0.00802 -0.00001 0.00000 0.00828 0.00828 0.00027 D69 -1.76991 -0.00006 0.00000 -0.00326 -0.00324 -1.77315 D70 1.91198 -0.00006 0.00000 0.00716 0.00716 1.91914 D71 1.77393 -0.00002 0.00000 -0.00233 -0.00235 1.77159 D72 0.01204 -0.00006 0.00000 -0.01388 -0.01387 -0.00183 D73 -2.58926 -0.00007 0.00000 -0.00345 -0.00347 -2.59273 D74 -1.92687 0.00008 0.00000 0.00843 0.00843 -1.91844 D75 2.59442 0.00003 0.00000 -0.00312 -0.00310 2.59133 D76 -0.00688 0.00003 0.00000 0.00731 0.00731 0.00043 D77 -2.15616 -0.00003 0.00000 -0.00277 -0.00276 -2.15892 D78 -0.17872 -0.00007 0.00000 -0.00663 -0.00663 -0.18535 D79 2.47100 0.00002 0.00000 0.00346 0.00345 2.47445 D80 2.16014 0.00002 0.00000 -0.00144 -0.00145 2.15869 D81 0.18954 0.00001 0.00000 -0.00496 -0.00495 0.18459 D82 -2.47802 0.00002 0.00000 0.00507 0.00508 -2.47294 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.031555 0.001800 NO RMS Displacement 0.007198 0.001200 NO Predicted change in Energy=-4.515754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784825 -0.705725 1.529185 2 6 0 0.785076 0.705706 1.529281 3 6 0 1.108060 1.366441 0.358362 4 6 0 2.115573 0.778669 -0.607856 5 6 0 2.115701 -0.778965 -0.607555 6 6 0 1.107208 -1.366339 0.357895 7 1 0 0.317934 -1.245310 2.349305 8 1 0 0.318529 1.245397 2.349545 9 1 0 0.970546 2.445356 0.305590 10 1 0 1.944073 1.171420 -1.619121 11 1 0 1.945325 -1.172114 -1.618851 12 1 0 0.969788 -2.445286 0.305420 13 1 0 3.112784 -1.139822 -0.319822 14 1 0 3.112957 1.139779 -0.321443 15 6 0 -2.578615 -0.000104 0.173719 16 6 0 -0.716673 0.691829 -0.871750 17 6 0 -0.716391 -0.691553 -0.871863 18 1 0 -3.469266 0.000113 -0.479492 19 1 0 -0.387618 1.346900 -1.666709 20 1 0 -0.388258 -1.345511 -1.668184 21 1 0 -2.874275 -0.000573 1.226577 22 8 0 -1.781079 -1.144428 -0.096603 23 8 0 -1.781253 1.143927 -0.095924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 C 2.401912 1.382729 0.000000 4 C 2.922543 2.518511 1.514640 0.000000 5 C 2.518383 2.922478 2.559512 1.557634 0.000000 6 C 1.382845 2.401934 2.732780 2.559401 1.514648 7 H 1.087077 2.167285 3.377780 4.009089 3.491771 8 H 2.167326 1.087091 2.145419 3.491908 4.009029 9 H 3.385409 2.134994 1.088923 2.218855 3.541393 10 H 3.844393 3.387122 2.155780 1.098327 2.203797 11 H 3.387390 3.844882 3.324853 2.203781 1.098324 12 H 2.134920 3.385366 3.814602 3.541297 2.218843 13 H 3.004440 3.499054 3.280275 2.181284 1.098718 14 H 3.500129 3.005433 2.129113 1.098730 2.181274 15 C 3.694309 3.694608 3.936128 4.822110 4.822200 16 C 3.157870 2.832030 2.301723 2.845839 3.202402 17 C 2.831763 3.157883 3.012874 3.201760 2.845741 18 H 4.757129 4.757358 4.849821 5.640306 5.640498 19 H 3.975127 3.464202 2.517607 2.776692 3.450756 20 H 3.465345 3.975925 3.701424 3.450450 2.777718 21 H 3.738693 3.739159 4.299014 5.373169 5.373062 22 O 3.069122 3.556915 3.854683 4.375337 3.947091 23 O 3.556255 3.069100 2.933261 3.947244 4.375560 6 7 8 9 10 6 C 0.000000 7 H 2.145534 0.000000 8 H 3.377847 2.490707 0.000000 9 H 3.814503 4.268922 2.458207 0.000000 10 H 3.324027 4.922735 4.289309 2.505031 0.000000 11 H 2.155850 4.289525 4.923311 4.211859 2.343534 12 H 1.088928 2.458114 4.268926 4.890642 4.211134 13 H 2.129071 3.866078 4.541217 4.223012 2.897568 14 H 3.281030 4.542433 3.867061 2.586045 1.746786 15 C 3.935201 3.830627 3.831309 4.312099 5.004142 16 C 3.012412 3.898476 3.428531 2.703275 2.805020 17 C 2.300685 3.428177 3.898756 3.751313 3.332736 18 H 4.848971 4.888359 4.888923 5.129083 5.654640 19 H 3.700702 4.831742 4.079123 2.634611 2.338769 20 H 2.518302 4.080314 4.832649 4.484730 3.431780 21 H 4.297922 3.605563 3.606590 4.649025 5.717345 22 O 2.932237 3.224670 4.012886 4.540897 4.643056 23 O 3.853647 4.011756 3.224856 3.070395 4.024790 11 12 13 14 15 11 H 0.000000 12 H 2.505086 0.000000 13 H 1.746849 2.586038 0.000000 14 H 2.896806 4.223603 2.279601 0.000000 15 C 5.005291 4.311313 5.825337 5.825676 0.000000 16 C 3.334468 3.751182 4.280690 3.894813 2.244683 17 C 2.806004 2.702734 3.894646 4.280262 2.244821 18 H 5.655975 5.128476 6.681940 6.682026 1.104511 19 H 3.433707 4.484698 4.500078 3.755884 3.162604 20 H 2.340535 2.636077 3.757350 4.499876 3.162339 21 H 5.718174 4.647793 6.287616 6.288380 1.093584 22 O 4.025431 3.069385 4.898953 5.405529 1.420779 23 O 4.644430 4.540017 5.405297 4.899405 1.420317 16 17 18 19 20 16 C 0.000000 17 C 1.383382 0.000000 18 H 2.865153 2.865428 0.000000 19 H 1.081368 2.212502 3.566494 0.000000 20 H 2.211994 1.081416 3.565993 2.692412 0.000000 21 H 3.088308 3.088263 1.806844 4.046017 4.045835 22 O 2.259569 1.392726 2.075223 3.257865 2.109562 23 O 1.392706 2.259424 2.074807 2.109688 3.257259 21 22 23 21 H 0.000000 22 O 2.062592 0.000000 23 O 2.062423 2.288355 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813942 -0.705120 1.467129 2 6 0 0.814309 0.706311 1.466619 3 6 0 1.103461 1.366522 0.286597 4 6 0 2.082658 0.778250 -0.708010 5 6 0 2.082670 -0.779384 -0.707052 6 6 0 1.102377 -1.366258 0.287314 7 1 0 0.370841 -1.244316 2.300596 8 1 0 0.371642 1.246391 2.299762 9 1 0 0.964569 2.445428 0.237353 10 1 0 1.882112 1.170590 -1.714078 11 1 0 1.883183 -1.172944 -1.712851 12 1 0 0.963415 -2.445214 0.239280 13 1 0 3.087603 -1.140211 -0.448026 14 1 0 3.087912 1.139389 -0.450618 15 6 0 -2.587113 0.000239 0.208875 16 6 0 -0.756025 0.691559 -0.890121 17 6 0 -0.755857 -0.691822 -0.889655 18 1 0 -3.496223 0.000263 -0.418391 19 1 0 -0.449968 1.346265 -1.694513 20 1 0 -0.450865 -1.346147 -1.694826 21 1 0 -2.852303 0.000242 1.269818 22 8 0 -1.797793 -1.144272 -0.083837 23 8 0 -1.797764 1.144083 -0.084124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531440 0.9988899 0.9273251 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1193257548 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003405 0.000110 0.001192 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586269 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016444 -0.000016703 -0.000034418 2 6 0.000013067 0.000006674 0.000023706 3 6 -0.000016319 -0.000005210 -0.000033389 4 6 0.000008550 0.000023673 0.000000696 5 6 -0.000023052 -0.000003566 -0.000003596 6 6 0.000014642 0.000002933 0.000049123 7 1 -0.000002805 -0.000003246 -0.000000866 8 1 -0.000004406 -0.000003815 -0.000005744 9 1 0.000015603 0.000002479 0.000019341 10 1 -0.000001013 0.000001974 -0.000001087 11 1 -0.000002554 0.000000452 0.000003589 12 1 -0.000009009 0.000001341 -0.000009103 13 1 -0.000001959 -0.000006571 -0.000002185 14 1 -0.000004287 0.000005006 -0.000003959 15 6 -0.000045826 -0.000164237 0.000034582 16 6 0.000025492 -0.000019483 0.000007363 17 6 0.000047397 -0.000004909 -0.000123525 18 1 0.000012541 -0.000019120 -0.000009949 19 1 -0.000025793 -0.000020758 -0.000027083 20 1 0.000031719 -0.000007944 0.000012998 21 1 -0.000014020 0.000009486 0.000012792 22 8 -0.000071799 0.000113102 0.000059010 23 8 0.000070274 0.000108440 0.000031704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164237 RMS 0.000038243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119375 RMS 0.000016627 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03872 0.00063 0.00354 0.00386 0.00531 Eigenvalues --- 0.01343 0.01444 0.01483 0.01602 0.02301 Eigenvalues --- 0.02439 0.02546 0.02836 0.03215 0.03526 Eigenvalues --- 0.03628 0.04079 0.04363 0.04649 0.05183 Eigenvalues --- 0.05192 0.05472 0.07163 0.07205 0.07506 Eigenvalues --- 0.07533 0.07944 0.08525 0.09178 0.09483 Eigenvalues --- 0.09650 0.10123 0.10657 0.11012 0.11803 Eigenvalues --- 0.11868 0.12673 0.14572 0.18605 0.18977 Eigenvalues --- 0.23200 0.25515 0.25807 0.25892 0.28658 Eigenvalues --- 0.29222 0.29886 0.30412 0.31510 0.31911 Eigenvalues --- 0.31988 0.32753 0.33972 0.35266 0.35274 Eigenvalues --- 0.35974 0.36066 0.37375 0.38792 0.39107 Eigenvalues --- 0.41563 0.41615 0.43839 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56343 -0.56122 0.17496 -0.17253 -0.15821 D82 R21 D11 D5 D17 1 0.15664 0.12302 -0.11768 0.11672 0.11269 RFO step: Lambda0=4.351081995D-11 Lambda=-5.18787061D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045489 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00001 0.00000 0.00002 0.00002 2.66724 R2 2.61320 -0.00003 0.00000 -0.00015 -0.00015 2.61305 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61298 0.00001 0.00000 0.00008 0.00008 2.61306 R5 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05429 R6 2.86225 -0.00001 0.00000 -0.00001 -0.00001 2.86224 R7 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R8 4.34963 0.00000 0.00000 -0.00126 -0.00126 4.34836 R9 2.94350 0.00002 0.00000 0.00005 0.00005 2.94355 R10 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R11 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R12 2.86227 -0.00001 0.00000 -0.00003 -0.00003 2.86224 R13 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R14 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R15 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R16 4.34766 -0.00002 0.00000 0.00099 0.00099 4.34865 R17 2.08722 0.00000 0.00000 0.00001 0.00001 2.08723 R18 2.06657 0.00001 0.00000 0.00001 0.00001 2.06658 R19 2.68488 -0.00008 0.00000 -0.00061 -0.00061 2.68427 R20 2.68401 0.00012 0.00000 0.00062 0.00062 2.68463 R21 2.61421 -0.00002 0.00000 -0.00001 -0.00001 2.61421 R22 2.04349 0.00000 0.00000 0.00006 0.00006 2.04355 R23 2.63183 0.00004 0.00000 0.00022 0.00022 2.63205 R24 2.04358 0.00001 0.00000 -0.00004 -0.00004 2.04354 R25 2.63187 0.00006 0.00000 0.00027 0.00027 2.63214 A1 2.06887 0.00001 0.00000 0.00002 0.00002 2.06889 A2 2.09023 0.00000 0.00000 0.00003 0.00003 2.09026 A3 2.09672 -0.00001 0.00000 0.00000 0.00000 2.09673 A4 2.06898 0.00000 0.00000 -0.00001 -0.00001 2.06897 A5 2.09028 0.00000 0.00000 -0.00004 -0.00004 2.09024 A6 2.09669 0.00000 0.00000 -0.00004 -0.00004 2.09664 A7 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A8 2.07716 0.00000 0.00000 -0.00022 -0.00022 2.07693 A9 1.69848 -0.00001 0.00000 0.00013 0.00013 1.69861 A10 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02369 A11 1.64354 0.00000 0.00000 0.00018 0.00018 1.64371 A12 1.73593 0.00001 0.00000 0.00028 0.00028 1.73620 A13 1.96925 -0.00001 0.00000 -0.00010 -0.00010 1.96915 A14 1.92274 0.00000 0.00000 -0.00003 -0.00003 1.92271 A15 1.88599 0.00000 0.00000 0.00007 0.00007 1.88606 A16 1.93669 0.00001 0.00000 -0.00002 -0.00002 1.93667 A17 1.90555 0.00000 0.00000 0.00007 0.00007 1.90562 A18 1.83820 0.00000 0.00000 0.00002 0.00002 1.83822 A19 1.96911 0.00001 0.00000 0.00010 0.00010 1.96920 A20 1.93667 0.00000 0.00000 0.00001 0.00001 1.93668 A21 1.90557 0.00000 0.00000 0.00001 0.00001 1.90558 A22 1.92283 0.00000 0.00000 -0.00002 -0.00002 1.92281 A23 1.88593 -0.00001 0.00000 -0.00006 -0.00006 1.88587 A24 1.83832 0.00000 0.00000 -0.00004 -0.00004 1.83827 A25 2.10582 0.00001 0.00000 0.00012 0.00012 2.10594 A26 2.07686 0.00000 0.00000 0.00014 0.00014 2.07700 A27 1.69899 0.00000 0.00000 -0.00041 -0.00041 1.69858 A28 2.02367 0.00000 0.00000 0.00003 0.00003 2.02370 A29 1.64417 -0.00001 0.00000 -0.00012 -0.00012 1.64405 A30 1.73638 0.00000 0.00000 -0.00017 -0.00017 1.73621 A31 1.92983 0.00000 0.00000 0.00014 0.00014 1.92996 A32 1.91802 -0.00002 0.00000 -0.00009 -0.00009 1.91792 A33 1.91799 0.00002 0.00000 -0.00004 -0.00004 1.91796 A34 1.91197 0.00002 0.00000 0.00035 0.00035 1.91232 A35 1.91230 0.00000 0.00000 -0.00018 -0.00018 1.91211 A36 1.87286 -0.00003 0.00000 -0.00018 -0.00018 1.87268 A37 1.86813 0.00000 0.00000 0.00025 0.00025 1.86838 A38 1.54489 0.00002 0.00000 0.00092 0.00092 1.54581 A39 1.78558 -0.00002 0.00000 -0.00040 -0.00040 1.78517 A40 2.22139 -0.00002 0.00000 -0.00055 -0.00055 2.22084 A41 1.90162 0.00001 0.00000 0.00005 0.00005 1.90167 A42 2.03250 0.00001 0.00000 0.00003 0.00003 2.03254 A43 1.86859 0.00001 0.00000 -0.00023 -0.00023 1.86836 A44 1.54652 -0.00001 0.00000 -0.00052 -0.00052 1.54600 A45 1.78547 -0.00002 0.00000 -0.00043 -0.00043 1.78504 A46 2.22037 0.00001 0.00000 0.00061 0.00061 2.22098 A47 1.90178 -0.00002 0.00000 -0.00022 -0.00022 1.90155 A48 2.03222 0.00002 0.00000 0.00027 0.00027 2.03249 A49 1.84744 0.00005 0.00000 0.00007 0.00007 1.84751 A50 1.84774 -0.00001 0.00000 -0.00035 -0.00035 1.84739 D1 -0.00035 0.00001 0.00000 0.00058 0.00058 0.00023 D2 2.89303 0.00000 0.00000 0.00016 0.00016 2.89319 D3 -2.89321 0.00000 0.00000 0.00035 0.00035 -2.89285 D4 0.00018 0.00000 0.00000 -0.00007 -0.00007 0.00011 D5 0.58168 -0.00001 0.00000 -0.00058 -0.00058 0.58110 D6 -2.98747 0.00000 0.00000 0.00020 0.00020 -2.98727 D7 -1.15216 0.00000 0.00000 -0.00021 -0.00021 -1.15236 D8 -2.80960 -0.00001 0.00000 -0.00035 -0.00035 -2.80995 D9 -0.09557 0.00001 0.00000 0.00043 0.00043 -0.09514 D10 1.73974 0.00000 0.00000 0.00002 0.00002 1.73977 D11 -0.58057 0.00000 0.00000 -0.00035 -0.00035 -0.58092 D12 2.98682 0.00000 0.00000 0.00029 0.00029 2.98711 D13 1.15227 0.00000 0.00000 -0.00005 -0.00005 1.15221 D14 2.81017 0.00000 0.00000 0.00008 0.00008 2.81024 D15 0.09438 0.00001 0.00000 0.00071 0.00071 0.09509 D16 -1.74018 0.00000 0.00000 0.00037 0.00037 -1.73981 D17 0.54972 0.00000 0.00000 0.00004 0.00004 0.54976 D18 2.72475 0.00000 0.00000 -0.00008 -0.00008 2.72467 D19 -1.55881 0.00000 0.00000 -0.00003 -0.00003 -1.55885 D20 -3.00527 -0.00001 0.00000 -0.00062 -0.00062 -3.00589 D21 -0.83024 -0.00001 0.00000 -0.00074 -0.00074 -0.83098 D22 1.16938 -0.00001 0.00000 -0.00070 -0.00070 1.16869 D23 -1.21393 0.00000 0.00000 -0.00022 -0.00022 -1.21415 D24 0.96110 0.00001 0.00000 -0.00034 -0.00034 0.96075 D25 2.96072 0.00000 0.00000 -0.00030 -0.00030 2.96042 D26 -0.99668 0.00000 0.00000 0.00001 0.00001 -0.99666 D27 3.03965 0.00001 0.00000 0.00020 0.00020 3.03985 D28 1.00158 0.00000 0.00000 -0.00001 -0.00001 1.00157 D29 1.12689 0.00000 0.00000 0.00008 0.00008 1.12697 D30 -1.11997 0.00001 0.00000 0.00026 0.00026 -1.11971 D31 3.12515 0.00000 0.00000 0.00005 0.00005 3.12519 D32 -3.11095 0.00000 0.00000 0.00014 0.00014 -3.11081 D33 0.92537 0.00001 0.00000 0.00033 0.00033 0.92570 D34 -1.11270 0.00000 0.00000 0.00012 0.00012 -1.11258 D35 0.00105 0.00000 0.00000 -0.00004 -0.00004 0.00101 D36 2.16843 0.00000 0.00000 0.00002 0.00002 2.16845 D37 -2.09615 0.00000 0.00000 -0.00002 -0.00002 -2.09617 D38 -2.16634 0.00000 0.00000 0.00009 0.00009 -2.16625 D39 0.00105 0.00000 0.00000 0.00015 0.00015 0.00119 D40 2.01965 0.00000 0.00000 0.00011 0.00011 2.01976 D41 2.09838 0.00000 0.00000 0.00004 0.00004 2.09842 D42 -2.01742 0.00000 0.00000 0.00009 0.00009 -2.01733 D43 0.00119 0.00000 0.00000 0.00005 0.00005 0.00124 D44 -0.55156 0.00001 0.00000 0.00027 0.00027 -0.55129 D45 3.00519 0.00000 0.00000 -0.00052 -0.00052 3.00468 D46 1.21303 0.00000 0.00000 -0.00027 -0.00027 1.21276 D47 -2.72653 0.00001 0.00000 0.00019 0.00019 -2.72633 D48 0.83022 -0.00001 0.00000 -0.00059 -0.00059 0.82964 D49 -0.96194 0.00000 0.00000 -0.00034 -0.00034 -0.96228 D50 1.55688 0.00001 0.00000 0.00029 0.00029 1.55717 D51 -1.16955 0.00000 0.00000 -0.00049 -0.00049 -1.17004 D52 -2.96172 0.00000 0.00000 -0.00025 -0.00025 -2.96196 D53 0.99615 0.00000 0.00000 0.00012 0.00012 0.99627 D54 -3.04056 0.00001 0.00000 0.00053 0.00053 -3.04003 D55 -1.00241 0.00002 0.00000 0.00065 0.00065 -1.00176 D56 -1.12729 -0.00001 0.00000 0.00009 0.00009 -1.12720 D57 1.11919 0.00000 0.00000 0.00050 0.00050 1.11968 D58 -3.12585 0.00002 0.00000 0.00062 0.00062 -3.12523 D59 3.11037 -0.00001 0.00000 0.00012 0.00012 3.11049 D60 -0.92634 0.00000 0.00000 0.00052 0.00052 -0.92582 D61 1.11181 0.00002 0.00000 0.00064 0.00064 1.11245 D62 1.78721 -0.00001 0.00000 -0.00209 -0.00209 1.78512 D63 -2.37245 0.00000 0.00000 -0.00176 -0.00176 -2.37421 D64 -0.29772 0.00000 0.00000 -0.00189 -0.00189 -0.29961 D65 -1.78693 0.00003 0.00000 0.00184 0.00184 -1.78509 D66 2.37254 0.00001 0.00000 0.00181 0.00181 2.37435 D67 0.29802 0.00000 0.00000 0.00160 0.00160 0.29961 D68 0.00027 0.00001 0.00000 -0.00002 -0.00002 0.00025 D69 -1.77315 0.00000 0.00000 0.00059 0.00059 -1.77256 D70 1.91914 -0.00001 0.00000 -0.00073 -0.00073 1.91841 D71 1.77159 0.00003 0.00000 0.00117 0.00117 1.77276 D72 -0.00183 0.00002 0.00000 0.00178 0.00178 -0.00005 D73 -2.59273 0.00000 0.00000 0.00046 0.00046 -2.59226 D74 -1.91844 0.00003 0.00000 0.00030 0.00030 -1.91814 D75 2.59133 0.00002 0.00000 0.00091 0.00091 2.59224 D76 0.00043 0.00000 0.00000 -0.00040 -0.00040 0.00003 D77 -2.15892 0.00001 0.00000 -0.00082 -0.00082 -2.15975 D78 -0.18535 0.00000 0.00000 -0.00071 -0.00071 -0.18606 D79 2.47445 0.00000 0.00000 -0.00168 -0.00168 2.47277 D80 2.15869 0.00001 0.00000 0.00091 0.00091 2.15960 D81 0.18459 0.00001 0.00000 0.00145 0.00145 0.18604 D82 -2.47294 -0.00001 0.00000 0.00015 0.00015 -2.47278 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002518 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-2.593813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784846 -0.705944 1.529100 2 6 0 0.785118 0.705498 1.529235 3 6 0 1.107853 1.366267 0.358217 4 6 0 2.115458 0.778720 -0.608028 5 6 0 2.115860 -0.778940 -0.607567 6 6 0 1.107608 -1.366518 0.357983 7 1 0 0.317852 -1.245572 2.349136 8 1 0 0.318416 1.245134 2.349435 9 1 0 0.970518 2.445227 0.305817 10 1 0 1.943707 1.171319 -1.619309 11 1 0 1.945521 -1.172235 -1.618805 12 1 0 0.970059 -2.445433 0.305242 13 1 0 3.113032 -1.139603 -0.319869 14 1 0 3.112782 1.140109 -0.321787 15 6 0 -2.578645 0.000016 0.173788 16 6 0 -0.716482 0.691961 -0.871405 17 6 0 -0.716520 -0.691418 -0.871796 18 1 0 -3.468403 0.000207 -0.480646 19 1 0 -0.388151 1.346665 -1.667008 20 1 0 -0.388302 -1.345803 -1.667705 21 1 0 -2.875607 -0.000144 1.226283 22 8 0 -1.780868 -1.143956 -0.095613 23 8 0 -1.780703 1.144250 -0.094992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411442 0.000000 3 C 2.401949 1.382772 0.000000 4 C 2.922682 2.518544 1.514632 0.000000 5 C 2.518386 2.922389 2.559440 1.557660 0.000000 6 C 1.382768 2.401892 2.732786 2.559490 1.514631 7 H 1.087079 2.167314 3.377805 4.009235 3.491800 8 H 2.167305 1.087081 2.145422 3.491918 4.008933 9 H 3.385377 2.134897 1.088927 2.218840 3.541375 10 H 3.844418 3.387130 2.155752 1.098327 2.203809 11 H 3.387314 3.844811 3.324800 2.203809 1.098316 12 H 2.134937 3.385370 3.814558 3.541350 2.218846 13 H 3.004529 3.498966 3.280233 2.181318 1.098726 14 H 3.500425 3.005526 2.129153 1.098722 2.181346 15 C 3.694364 3.694569 3.935851 4.822056 4.822413 16 C 3.157617 2.831617 2.301055 2.845484 3.202393 17 C 2.831715 3.157727 3.012530 3.201715 2.846024 18 H 4.756875 4.757048 4.848911 5.639310 5.639785 19 H 3.975453 3.464624 2.517925 2.777059 3.451186 20 H 3.464861 3.975573 3.701104 3.450410 2.777779 21 H 3.740157 3.740404 4.299834 5.374204 5.374410 22 O 3.068295 3.555967 3.853816 4.374998 3.947128 23 O 3.555690 3.068233 2.932311 3.946757 4.375454 6 7 8 9 10 6 C 0.000000 7 H 2.145468 0.000000 8 H 3.377785 2.490706 0.000000 9 H 3.814567 4.268856 2.458015 0.000000 10 H 3.324058 4.922735 4.289283 2.505205 0.000000 11 H 2.155814 4.289433 4.923217 4.211987 2.343555 12 H 1.088925 2.458159 4.268917 4.890660 4.211031 13 H 2.129014 3.866244 4.541149 4.222897 2.897624 14 H 3.281157 4.542789 3.867162 2.585830 1.746790 15 C 3.935708 3.830577 3.831020 4.311965 5.003880 16 C 3.012645 3.898174 3.427947 2.702917 2.804594 17 C 2.301207 3.428033 3.898417 3.751188 3.332472 18 H 4.848826 4.888288 4.888681 5.128418 5.653228 19 H 3.701248 4.831929 4.079382 2.635310 2.338928 20 H 2.518250 4.079671 4.832165 4.484762 3.431692 21 H 4.299643 3.606948 3.607488 4.649707 5.717999 22 O 2.932333 3.223624 4.011609 4.540210 4.642694 23 O 3.853762 4.011102 3.223616 3.069593 4.024363 11 12 13 14 15 11 H 0.000000 12 H 2.504898 0.000000 13 H 1.746820 2.586172 0.000000 14 H 2.896841 4.223806 2.279712 0.000000 15 C 5.005561 4.311705 5.825599 5.825611 0.000000 16 C 3.334680 3.751287 4.280653 3.894377 2.244742 17 C 2.806362 2.703060 3.894991 4.280251 2.244735 18 H 5.655139 5.128228 6.681340 6.681064 1.104515 19 H 3.434124 4.484920 4.500510 3.756171 3.162318 20 H 2.340779 2.635688 3.757462 4.499871 3.162267 21 H 5.719406 4.649399 6.289098 6.289476 1.093587 22 O 4.025778 3.069548 4.899037 5.405175 1.420457 23 O 4.644658 4.540121 5.405108 4.898739 1.420643 16 17 18 19 20 16 C 0.000000 17 C 1.383379 0.000000 18 H 2.864313 2.864298 0.000000 19 H 1.081398 2.212231 3.564878 0.000000 20 H 2.212302 1.081397 3.564811 2.692468 0.000000 21 H 3.088872 3.088925 1.806935 4.046290 4.046314 22 O 2.259505 1.392870 2.074882 3.257627 2.109848 23 O 1.392820 2.259554 2.075065 2.109835 3.257694 21 22 23 21 H 0.000000 22 O 2.062564 0.000000 23 O 2.062576 2.288206 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813688 -0.705906 1.466728 2 6 0 0.813839 0.705536 1.466887 3 6 0 1.102871 1.366357 0.287127 4 6 0 2.082463 0.778918 -0.707572 5 6 0 2.083015 -0.778742 -0.707156 6 6 0 1.102859 -1.366429 0.286839 7 1 0 0.370401 -1.245592 2.299781 8 1 0 0.370753 1.245115 2.300119 9 1 0 0.963997 2.445306 0.238703 10 1 0 1.881806 1.171522 -1.713514 11 1 0 1.883840 -1.172032 -1.713114 12 1 0 0.963953 -2.445354 0.238032 13 1 0 3.088043 -1.139322 -0.448122 14 1 0 3.087538 1.140389 -0.449981 15 6 0 -2.587275 -0.000217 0.208245 16 6 0 -0.755847 0.691913 -0.889796 17 6 0 -0.755774 -0.691465 -0.890217 18 1 0 -3.495398 -0.000092 -0.420458 19 1 0 -0.450477 1.346662 -1.694455 20 1 0 -0.450411 -1.345806 -1.695208 21 1 0 -2.853995 -0.000424 1.268808 22 8 0 -1.797434 -1.144113 -0.083902 23 8 0 -1.797452 1.144093 -0.083235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532761 0.9989920 0.9273972 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1326461395 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000236 0.000053 -0.000061 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586500 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000875 -0.000000086 -0.000005710 2 6 -0.000002001 0.000001432 0.000002887 3 6 0.000003296 0.000001594 0.000001689 4 6 -0.000001962 0.000000960 -0.000002092 5 6 -0.000001288 -0.000001822 -0.000000486 6 6 0.000000282 -0.000001531 0.000006341 7 1 -0.000000751 0.000000413 -0.000000930 8 1 0.000000098 -0.000000742 -0.000000575 9 1 0.000003421 0.000000811 -0.000000481 10 1 0.000001493 0.000001157 -0.000000811 11 1 -0.000004360 0.000001652 -0.000001301 12 1 0.000000309 -0.000000165 0.000002479 13 1 -0.000000244 -0.000002490 -0.000004969 14 1 -0.000001361 -0.000000033 0.000000776 15 6 0.000009033 0.000058044 -0.000016015 16 6 -0.000012210 0.000002768 -0.000014388 17 6 -0.000027756 0.000004712 0.000009602 18 1 0.000000454 0.000010404 0.000000980 19 1 -0.000003068 0.000000945 -0.000000916 20 1 0.000000636 0.000005004 -0.000001312 21 1 0.000000865 -0.000007367 0.000000912 22 8 0.000045180 -0.000035896 0.000011009 23 8 -0.000009193 -0.000039764 0.000013311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058044 RMS 0.000012428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040842 RMS 0.000005644 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03875 0.00070 0.00105 0.00344 0.00596 Eigenvalues --- 0.01344 0.01441 0.01482 0.01602 0.02299 Eigenvalues --- 0.02440 0.02542 0.02821 0.03214 0.03488 Eigenvalues --- 0.03622 0.04078 0.04362 0.04670 0.05176 Eigenvalues --- 0.05193 0.05470 0.07087 0.07202 0.07505 Eigenvalues --- 0.07517 0.07946 0.08524 0.09172 0.09499 Eigenvalues --- 0.09724 0.10162 0.10657 0.11051 0.11803 Eigenvalues --- 0.11868 0.12681 0.14572 0.18611 0.18965 Eigenvalues --- 0.23292 0.25513 0.25810 0.25892 0.28658 Eigenvalues --- 0.29234 0.29886 0.30412 0.31510 0.31911 Eigenvalues --- 0.31978 0.32756 0.33974 0.35266 0.35274 Eigenvalues --- 0.35974 0.36066 0.37413 0.38792 0.39116 Eigenvalues --- 0.41564 0.41611 0.43839 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56639 -0.55739 -0.17527 0.17328 0.15669 D79 R21 D5 D11 D69 1 -0.15376 0.12297 0.11839 -0.11655 -0.11372 RFO step: Lambda0=7.370574082D-10 Lambda=-2.20343176D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108369 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R2 2.61305 0.00000 0.00000 -0.00007 -0.00007 2.61298 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00008 0.00008 2.61314 R5 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05426 R6 2.86224 0.00000 0.00000 0.00003 0.00003 2.86227 R7 2.05777 0.00000 0.00000 0.00001 0.00001 2.05779 R8 4.34836 0.00000 0.00000 -0.00166 -0.00166 4.34670 R9 2.94355 0.00000 0.00000 -0.00002 -0.00002 2.94354 R10 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R11 2.07628 0.00000 0.00000 -0.00001 -0.00001 2.07628 R12 2.86224 0.00000 0.00000 -0.00004 -0.00004 2.86220 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R14 2.07629 0.00000 0.00000 0.00001 0.00001 2.07630 R15 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R16 4.34865 -0.00001 0.00000 0.00128 0.00128 4.34993 R17 2.08723 0.00000 0.00000 0.00004 0.00004 2.08727 R18 2.06658 0.00000 0.00000 -0.00008 -0.00008 2.06650 R19 2.68427 0.00003 0.00000 0.00050 0.00050 2.68478 R20 2.68463 -0.00004 0.00000 -0.00074 -0.00074 2.68389 R21 2.61421 0.00000 0.00000 0.00010 0.00010 2.61431 R22 2.04355 0.00000 0.00000 0.00006 0.00006 2.04360 R23 2.63205 -0.00001 0.00000 0.00028 0.00028 2.63233 R24 2.04354 0.00000 0.00000 -0.00002 -0.00002 2.04353 R25 2.63214 -0.00002 0.00000 -0.00012 -0.00012 2.63203 A1 2.06889 0.00000 0.00000 0.00015 0.00015 2.06904 A2 2.09026 0.00000 0.00000 -0.00004 -0.00004 2.09022 A3 2.09673 0.00000 0.00000 -0.00007 -0.00007 2.09665 A4 2.06897 0.00000 0.00000 -0.00013 -0.00013 2.06884 A5 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09023 A6 2.09664 0.00000 0.00000 0.00005 0.00005 2.09670 A7 2.10615 0.00000 0.00000 -0.00011 -0.00011 2.10604 A8 2.07693 0.00000 0.00000 -0.00004 -0.00004 2.07689 A9 1.69861 0.00000 0.00000 0.00005 0.00005 1.69866 A10 2.02369 0.00000 0.00000 -0.00016 -0.00016 2.02353 A11 1.64371 0.00000 0.00000 0.00050 0.00050 1.64421 A12 1.73620 0.00000 0.00000 0.00021 0.00021 1.73641 A13 1.96915 0.00000 0.00000 0.00005 0.00005 1.96919 A14 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A15 1.88606 0.00000 0.00000 -0.00011 -0.00011 1.88595 A16 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A17 1.90562 0.00000 0.00000 0.00003 0.00003 1.90565 A18 1.83822 0.00000 0.00000 0.00005 0.00005 1.83827 A19 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96918 A20 1.93668 0.00000 0.00000 -0.00003 -0.00003 1.93665 A21 1.90558 0.00000 0.00000 0.00005 0.00005 1.90563 A22 1.92281 0.00000 0.00000 -0.00007 -0.00007 1.92274 A23 1.88587 0.00000 0.00000 0.00013 0.00013 1.88600 A24 1.83827 0.00000 0.00000 -0.00005 -0.00005 1.83822 A25 2.10594 0.00000 0.00000 0.00021 0.00021 2.10614 A26 2.07700 0.00000 0.00000 0.00004 0.00004 2.07705 A27 1.69858 0.00000 0.00000 -0.00043 -0.00043 1.69815 A28 2.02370 0.00000 0.00000 0.00008 0.00008 2.02378 A29 1.64405 0.00000 0.00000 -0.00035 -0.00035 1.64370 A30 1.73621 0.00000 0.00000 -0.00002 -0.00002 1.73618 A31 1.92996 0.00000 0.00000 0.00022 0.00022 1.93019 A32 1.91792 0.00001 0.00000 -0.00001 -0.00001 1.91792 A33 1.91796 -0.00001 0.00000 -0.00005 -0.00005 1.91791 A34 1.91232 -0.00001 0.00000 -0.00034 -0.00034 1.91198 A35 1.91211 0.00000 0.00000 0.00033 0.00033 1.91244 A36 1.87268 0.00001 0.00000 -0.00016 -0.00017 1.87252 A37 1.86838 0.00000 0.00000 0.00038 0.00038 1.86876 A38 1.54581 0.00000 0.00000 0.00069 0.00069 1.54650 A39 1.78517 -0.00001 0.00000 -0.00030 -0.00030 1.78488 A40 2.22084 0.00000 0.00000 -0.00008 -0.00008 2.22076 A41 1.90167 0.00000 0.00000 -0.00044 -0.00044 1.90123 A42 2.03254 0.00000 0.00000 0.00008 0.00008 2.03262 A43 1.86836 0.00000 0.00000 -0.00037 -0.00037 1.86799 A44 1.54600 0.00000 0.00000 -0.00031 -0.00031 1.54569 A45 1.78504 -0.00001 0.00000 -0.00057 -0.00057 1.78447 A46 2.22098 0.00000 0.00000 0.00008 0.00008 2.22106 A47 1.90155 0.00001 0.00000 0.00019 0.00019 1.90175 A48 2.03249 0.00000 0.00000 0.00039 0.00039 2.03287 A49 1.84751 -0.00002 0.00000 -0.00079 -0.00079 1.84672 A50 1.84739 0.00000 0.00000 -0.00026 -0.00027 1.84713 D1 0.00023 0.00000 0.00000 0.00049 0.00049 0.00072 D2 2.89319 0.00000 0.00000 0.00013 0.00013 2.89331 D3 -2.89285 0.00000 0.00000 0.00035 0.00035 -2.89250 D4 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D5 0.58110 0.00000 0.00000 -0.00070 -0.00070 0.58040 D6 -2.98727 0.00000 0.00000 0.00020 0.00020 -2.98706 D7 -1.15236 0.00000 0.00000 -0.00007 -0.00007 -1.15244 D8 -2.80995 0.00000 0.00000 -0.00055 -0.00055 -2.81051 D9 -0.09514 0.00000 0.00000 0.00035 0.00035 -0.09479 D10 1.73977 0.00000 0.00000 0.00007 0.00007 1.73984 D11 -0.58092 0.00000 0.00000 -0.00043 -0.00043 -0.58136 D12 2.98711 0.00000 0.00000 0.00042 0.00042 2.98753 D13 1.15221 0.00000 0.00000 0.00016 0.00016 1.15237 D14 2.81024 0.00000 0.00000 -0.00006 -0.00006 2.81018 D15 0.09509 0.00000 0.00000 0.00080 0.00080 0.09588 D16 -1.73981 0.00000 0.00000 0.00053 0.00053 -1.73928 D17 0.54976 0.00000 0.00000 0.00064 0.00064 0.55040 D18 2.72467 0.00000 0.00000 0.00065 0.00065 2.72532 D19 -1.55885 0.00000 0.00000 0.00065 0.00065 -1.55820 D20 -3.00589 0.00000 0.00000 -0.00016 -0.00016 -3.00606 D21 -0.83098 0.00000 0.00000 -0.00015 -0.00015 -0.83113 D22 1.16869 0.00000 0.00000 -0.00015 -0.00015 1.16853 D23 -1.21415 0.00000 0.00000 0.00030 0.00030 -1.21386 D24 0.96075 0.00000 0.00000 0.00031 0.00031 0.96107 D25 2.96042 0.00000 0.00000 0.00031 0.00031 2.96073 D26 -0.99666 0.00000 0.00000 -0.00047 -0.00047 -0.99713 D27 3.03985 0.00000 0.00000 -0.00072 -0.00072 3.03913 D28 1.00157 0.00000 0.00000 -0.00094 -0.00094 1.00063 D29 1.12697 0.00000 0.00000 -0.00047 -0.00047 1.12649 D30 -1.11971 0.00000 0.00000 -0.00072 -0.00072 -1.12043 D31 3.12519 0.00000 0.00000 -0.00095 -0.00095 3.12425 D32 -3.11081 0.00000 0.00000 -0.00049 -0.00049 -3.11130 D33 0.92570 0.00000 0.00000 -0.00074 -0.00074 0.92497 D34 -1.11258 0.00000 0.00000 -0.00096 -0.00096 -1.11354 D35 0.00101 0.00000 0.00000 -0.00080 -0.00080 0.00022 D36 2.16845 0.00000 0.00000 -0.00093 -0.00093 2.16752 D37 -2.09617 0.00000 0.00000 -0.00098 -0.00098 -2.09715 D38 -2.16625 0.00000 0.00000 -0.00082 -0.00082 -2.16706 D39 0.00119 0.00000 0.00000 -0.00095 -0.00095 0.00024 D40 2.01976 0.00000 0.00000 -0.00100 -0.00100 2.01876 D41 2.09842 0.00000 0.00000 -0.00089 -0.00089 2.09753 D42 -2.01733 0.00000 0.00000 -0.00102 -0.00102 -2.01834 D43 0.00124 0.00000 0.00000 -0.00107 -0.00107 0.00017 D44 -0.55129 0.00000 0.00000 0.00089 0.00089 -0.55040 D45 3.00468 0.00000 0.00000 0.00002 0.00002 3.00470 D46 1.21276 0.00000 0.00000 0.00021 0.00021 1.21297 D47 -2.72633 0.00000 0.00000 0.00100 0.00100 -2.72533 D48 0.82964 0.00000 0.00000 0.00013 0.00013 0.82977 D49 -0.96228 0.00000 0.00000 0.00032 0.00032 -0.96196 D50 1.55717 0.00000 0.00000 0.00102 0.00102 1.55820 D51 -1.17004 0.00000 0.00000 0.00016 0.00016 -1.16989 D52 -2.96196 0.00000 0.00000 0.00035 0.00035 -2.96162 D53 0.99627 0.00000 0.00000 -0.00032 -0.00032 0.99596 D54 -3.04003 0.00000 0.00000 -0.00042 -0.00042 -3.04045 D55 -1.00176 0.00000 0.00000 -0.00014 -0.00014 -1.00191 D56 -1.12720 0.00000 0.00000 -0.00039 -0.00039 -1.12759 D57 1.11968 0.00000 0.00000 -0.00050 -0.00050 1.11919 D58 -3.12523 0.00000 0.00000 -0.00022 -0.00022 -3.12545 D59 3.11049 0.00000 0.00000 -0.00040 -0.00040 3.11009 D60 -0.92582 0.00000 0.00000 -0.00050 -0.00050 -0.92632 D61 1.11245 0.00000 0.00000 -0.00022 -0.00022 1.11223 D62 1.78512 -0.00001 0.00000 -0.00416 -0.00416 1.78096 D63 -2.37421 -0.00001 0.00000 -0.00411 -0.00411 -2.37832 D64 -0.29961 -0.00001 0.00000 -0.00400 -0.00400 -0.30361 D65 -1.78509 0.00000 0.00000 0.00420 0.00420 -1.78089 D66 2.37435 0.00000 0.00000 0.00374 0.00374 2.37809 D67 0.29961 0.00001 0.00000 0.00406 0.00407 0.30368 D68 0.00025 0.00000 0.00000 0.00038 0.00038 0.00063 D69 -1.77256 0.00000 0.00000 0.00107 0.00107 -1.77150 D70 1.91841 -0.00001 0.00000 -0.00036 -0.00036 1.91805 D71 1.77276 0.00000 0.00000 0.00159 0.00159 1.77435 D72 -0.00005 0.00000 0.00000 0.00228 0.00228 0.00222 D73 -2.59226 -0.00001 0.00000 0.00084 0.00084 -2.59142 D74 -1.91814 0.00001 0.00000 0.00074 0.00074 -1.91740 D75 2.59224 0.00000 0.00000 0.00143 0.00143 2.59366 D76 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D77 -2.15975 0.00000 0.00000 -0.00264 -0.00264 -2.16239 D78 -0.18606 -0.00001 0.00000 -0.00252 -0.00252 -0.18858 D79 2.47277 0.00000 0.00000 -0.00331 -0.00331 2.46947 D80 2.15960 0.00000 0.00000 0.00181 0.00181 2.16141 D81 0.18604 0.00000 0.00000 0.00242 0.00242 0.18845 D82 -2.47278 0.00000 0.00000 0.00126 0.00126 -2.47153 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006784 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-1.099198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785400 -0.705754 1.529285 2 6 0 0.785616 0.705685 1.529261 3 6 0 1.107840 1.366195 0.357906 4 6 0 2.115468 0.778556 -0.608283 5 6 0 2.115784 -0.779095 -0.607875 6 6 0 1.108209 -1.366610 0.358385 7 1 0 0.318490 -1.245269 2.349444 8 1 0 0.318959 1.245383 2.349430 9 1 0 0.970833 2.445203 0.305483 10 1 0 1.943828 1.171185 -1.619568 11 1 0 1.944549 -1.172317 -1.618991 12 1 0 0.970498 -2.445507 0.305807 13 1 0 3.113185 -1.139875 -0.321101 14 1 0 3.112752 1.139912 -0.321878 15 6 0 -2.579011 0.000039 0.173255 16 6 0 -0.716484 0.692185 -0.870249 17 6 0 -0.716811 -0.691249 -0.871196 18 1 0 -3.466623 0.000743 -0.484121 19 1 0 -0.389440 1.347086 -1.666261 20 1 0 -0.388394 -1.345450 -1.667164 21 1 0 -2.879197 -0.000983 1.224792 22 8 0 -1.780375 -1.144111 -0.094237 23 8 0 -1.780125 1.143855 -0.092419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411439 0.000000 3 C 2.401888 1.382813 0.000000 4 C 2.922576 2.518513 1.514647 0.000000 5 C 2.518482 2.922545 2.559483 1.557652 0.000000 6 C 1.382730 2.401962 2.732804 2.559444 1.514609 7 H 1.087080 2.167287 3.377727 4.009133 3.491894 8 H 2.167289 1.087069 2.145482 3.491910 4.009082 9 H 3.385351 2.134914 1.088934 2.218753 3.541360 10 H 3.844493 3.387221 2.155762 1.098323 2.203789 11 H 3.387174 3.844673 3.324492 2.203781 1.098318 12 H 2.134924 3.385415 3.814531 3.541341 2.218878 13 H 3.005157 3.499644 3.280678 2.181351 1.098730 14 H 3.499979 3.005134 2.129081 1.098718 2.181359 15 C 3.695433 3.695593 3.936159 4.822347 4.822688 16 C 3.157159 2.830925 2.300177 2.845354 3.202382 17 C 2.831811 3.157674 3.012161 3.201758 2.846164 18 H 4.757378 4.757330 4.847595 5.637388 5.637973 19 H 3.975665 3.464608 2.517829 2.777968 3.452098 20 H 3.464720 3.975246 3.700357 3.449920 2.777366 21 H 3.744154 3.744722 4.303154 5.377223 5.377171 22 O 3.067765 3.555531 3.853291 4.374755 3.946785 23 O 3.554278 3.066735 2.931309 3.946543 4.375105 6 7 8 9 10 6 C 0.000000 7 H 2.145389 0.000000 8 H 3.377822 2.490652 0.000000 9 H 3.814654 4.268830 2.458094 0.000000 10 H 3.324298 4.922807 4.289364 2.505127 0.000000 11 H 2.155744 4.289274 4.923026 4.211671 2.343501 12 H 1.088921 2.458076 4.268907 4.890710 4.211282 13 H 2.129093 3.866942 4.541904 4.223158 2.897310 14 H 3.280793 4.542351 3.866819 2.585572 1.746814 15 C 3.936699 3.831723 3.832082 4.312506 5.004185 16 C 3.012920 3.897605 3.427025 2.702306 2.805027 17 C 2.301886 3.428018 3.898178 3.751006 3.332824 18 H 4.848563 4.889654 4.889660 5.127366 5.650854 19 H 3.702201 4.831910 4.078963 2.635142 2.340355 20 H 2.518555 4.079566 4.831748 4.484181 3.431468 21 H 4.302907 3.610858 3.611986 4.653138 5.720658 22 O 2.932284 3.222894 4.011034 4.540054 4.642942 23 O 3.853328 4.009338 3.221659 3.069137 4.025016 11 12 13 14 15 11 H 0.000000 12 H 2.504923 0.000000 13 H 1.746791 2.586270 0.000000 14 H 2.897171 4.223561 2.279787 0.000000 15 C 5.004914 4.312457 5.826224 5.825860 0.000000 16 C 3.334379 3.751551 4.280698 3.894127 2.244321 17 C 2.805969 2.703659 3.895220 4.280240 2.244225 18 H 5.651972 5.127979 6.679929 6.679237 1.104535 19 H 3.434695 4.485783 4.501423 3.757078 3.161104 20 H 2.339855 2.636158 3.757020 4.499426 3.161690 21 H 5.720809 4.651923 6.292496 6.292638 1.093546 22 O 4.025013 3.069360 4.898817 5.404745 1.420722 23 O 4.644166 4.539607 5.404831 4.898256 1.420253 16 17 18 19 20 16 C 0.000000 17 C 1.383434 0.000000 18 H 2.861896 2.861843 0.000000 19 H 1.081428 2.212263 3.560780 0.000000 20 H 2.212390 1.081389 3.561926 2.692536 0.000000 21 H 3.089824 3.089587 1.807058 4.046526 4.046616 22 O 2.259655 1.392809 2.075122 3.257609 2.110034 23 O 1.392968 2.259367 2.074708 2.110044 3.257818 21 22 23 21 H 0.000000 22 O 2.062521 0.000000 23 O 2.062440 2.287967 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813737 -0.705067 1.466999 2 6 0 0.813800 0.706371 1.466419 3 6 0 1.102592 1.366453 0.286138 4 6 0 2.082467 0.778533 -0.708019 5 6 0 2.082964 -0.779119 -0.707013 6 6 0 1.103270 -1.366351 0.287671 7 1 0 0.370340 -1.244306 2.300284 8 1 0 0.370539 1.246346 2.299286 9 1 0 0.964036 2.445426 0.237202 10 1 0 1.882165 1.170748 -1.714180 11 1 0 1.883156 -1.172753 -1.712712 12 1 0 0.964239 -2.445283 0.239440 13 1 0 3.088137 -1.139689 -0.448510 14 1 0 3.087437 1.140097 -0.450162 15 6 0 -2.587866 -0.000134 0.206686 16 6 0 -0.755767 0.691784 -0.889506 17 6 0 -0.755971 -0.691650 -0.889904 18 1 0 -3.493770 0.000226 -0.425245 19 1 0 -0.451507 1.346405 -1.694730 20 1 0 -0.450196 -1.346131 -1.694614 21 1 0 -2.858100 -0.000772 1.266317 22 8 0 -1.797016 -1.144310 -0.082910 23 8 0 -1.796962 1.143656 -0.081990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535730 0.9990567 0.9274103 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1512462670 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000193 0.000016 -0.000018 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586378 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006913 -0.000002622 0.000003261 2 6 -0.000007876 -0.000000001 -0.000016316 3 6 0.000018020 0.000002637 0.000022560 4 6 -0.000002889 0.000000536 -0.000002145 5 6 0.000002565 -0.000003559 -0.000001287 6 6 -0.000015816 0.000009087 -0.000016177 7 1 0.000004526 0.000000343 0.000001194 8 1 0.000003606 0.000001714 0.000000809 9 1 -0.000012186 -0.000002397 -0.000002971 10 1 -0.000000745 0.000000864 -0.000000851 11 1 0.000000017 -0.000000309 -0.000000765 12 1 0.000006249 -0.000001408 0.000005048 13 1 -0.000000463 0.000000557 -0.000000472 14 1 0.000000529 -0.000001223 -0.000001721 15 6 -0.000006940 -0.000130066 0.000010110 16 6 -0.000028695 -0.000034371 -0.000006035 17 6 0.000045536 -0.000000275 0.000001742 18 1 -0.000009344 -0.000027208 0.000007304 19 1 0.000019255 -0.000004647 0.000008756 20 1 -0.000014054 -0.000003775 -0.000005506 21 1 0.000001300 0.000014456 0.000003996 22 8 -0.000055080 0.000089149 -0.000009524 23 8 0.000045571 0.000092518 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130066 RMS 0.000026058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088360 RMS 0.000011225 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 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00068 0.00145 0.00388 0.00572 Eigenvalues --- 0.01344 0.01440 0.01481 0.01602 0.02297 Eigenvalues --- 0.02441 0.02542 0.02812 0.03213 0.03488 Eigenvalues --- 0.03624 0.04078 0.04362 0.04664 0.05171 Eigenvalues --- 0.05193 0.05468 0.07032 0.07201 0.07503 Eigenvalues --- 0.07512 0.07949 0.08524 0.09168 0.09490 Eigenvalues --- 0.09714 0.10203 0.10658 0.11061 0.11803 Eigenvalues --- 0.11868 0.12683 0.14572 0.18609 0.18955 Eigenvalues --- 0.23244 0.25513 0.25826 0.25892 0.28658 Eigenvalues --- 0.29222 0.29886 0.30411 0.31510 0.31912 Eigenvalues --- 0.31982 0.32762 0.33979 0.35266 0.35274 Eigenvalues --- 0.35974 0.36066 0.37446 0.38792 0.39125 Eigenvalues --- 0.41564 0.41616 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56614 -0.55753 -0.17628 0.17197 0.15743 D79 R21 D5 D11 D69 1 -0.15259 0.12277 0.11894 -0.11625 -0.11464 RFO step: Lambda0=9.746882468D-11 Lambda=-2.93062851D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059457 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R2 2.61298 0.00000 0.00000 0.00006 0.00006 2.61304 R3 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.61314 -0.00001 0.00000 -0.00008 -0.00008 2.61306 R5 2.05426 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.86227 0.00000 0.00000 -0.00003 -0.00003 2.86224 R7 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 R8 4.34670 0.00000 0.00000 0.00138 0.00138 4.34808 R9 2.94354 0.00000 0.00000 0.00002 0.00002 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R12 2.86220 0.00000 0.00000 0.00003 0.00003 2.86223 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R14 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R15 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R16 4.34993 0.00000 0.00000 -0.00126 -0.00126 4.34868 R17 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08726 R18 2.06650 0.00000 0.00000 0.00004 0.00004 2.06654 R19 2.68478 -0.00008 0.00000 -0.00045 -0.00045 2.68433 R20 2.68389 0.00009 0.00000 0.00056 0.00056 2.68445 R21 2.61431 -0.00001 0.00000 -0.00007 -0.00007 2.61424 R22 2.04360 0.00000 0.00000 -0.00004 -0.00004 2.04356 R23 2.63233 0.00002 0.00000 -0.00016 -0.00016 2.63216 R24 2.04353 0.00000 0.00000 0.00002 0.00002 2.04355 R25 2.63203 0.00001 0.00000 0.00011 0.00011 2.63214 A1 2.06904 0.00000 0.00000 -0.00010 -0.00010 2.06894 A2 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A3 2.09665 0.00000 0.00000 0.00003 0.00003 2.09669 A4 2.06884 0.00000 0.00000 0.00009 0.00009 2.06893 A5 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A6 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09667 A7 2.10604 0.00000 0.00000 0.00004 0.00004 2.10609 A8 2.07689 0.00000 0.00000 0.00006 0.00006 2.07695 A9 1.69866 0.00000 0.00000 -0.00010 -0.00010 1.69855 A10 2.02353 0.00000 0.00000 0.00014 0.00014 2.02367 A11 1.64421 0.00000 0.00000 -0.00029 -0.00029 1.64392 A12 1.73641 0.00000 0.00000 -0.00020 -0.00020 1.73621 A13 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A14 1.92271 0.00000 0.00000 0.00002 0.00002 1.92272 A15 1.88595 0.00000 0.00000 0.00004 0.00004 1.88599 A16 1.93666 0.00000 0.00000 0.00001 0.00001 1.93666 A17 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90563 A18 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83824 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A21 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A22 1.92274 0.00000 0.00000 0.00002 0.00002 1.92276 A23 1.88600 0.00000 0.00000 -0.00005 -0.00005 1.88594 A24 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A25 2.10614 0.00000 0.00000 -0.00009 -0.00009 2.10605 A26 2.07705 0.00000 0.00000 -0.00008 -0.00008 2.07697 A27 1.69815 0.00000 0.00000 0.00030 0.00030 1.69845 A28 2.02378 0.00000 0.00000 -0.00008 -0.00008 2.02370 A29 1.64370 0.00000 0.00000 0.00023 0.00023 1.64393 A30 1.73618 0.00000 0.00000 0.00010 0.00010 1.73628 A31 1.93019 0.00000 0.00000 -0.00012 -0.00012 1.93006 A32 1.91792 -0.00002 0.00000 0.00001 0.00001 1.91792 A33 1.91791 0.00003 0.00000 0.00006 0.00006 1.91797 A34 1.91198 0.00002 0.00000 0.00027 0.00027 1.91225 A35 1.91244 -0.00001 0.00000 -0.00027 -0.00027 1.91217 A36 1.87252 -0.00001 0.00000 0.00006 0.00006 1.87257 A37 1.86876 0.00000 0.00000 -0.00032 -0.00032 1.86844 A38 1.54650 -0.00001 0.00000 -0.00050 -0.00050 1.54601 A39 1.78488 -0.00001 0.00000 -0.00001 -0.00001 1.78487 A40 2.22076 0.00000 0.00000 0.00011 0.00011 2.22087 A41 1.90123 0.00001 0.00000 0.00032 0.00032 1.90154 A42 2.03262 0.00000 0.00000 0.00003 0.00003 2.03265 A43 1.86799 0.00000 0.00000 0.00032 0.00032 1.86832 A44 1.54569 0.00000 0.00000 0.00030 0.00030 1.54599 A45 1.78447 0.00001 0.00000 0.00039 0.00039 1.78485 A46 2.22106 0.00000 0.00000 -0.00011 -0.00011 2.22095 A47 1.90175 -0.00001 0.00000 -0.00021 -0.00021 1.90154 A48 2.03287 0.00000 0.00000 -0.00022 -0.00022 2.03265 A49 1.84672 0.00004 0.00000 0.00047 0.00047 1.84719 A50 1.84713 -0.00002 0.00000 0.00002 0.00002 1.84715 D1 0.00072 0.00000 0.00000 -0.00062 -0.00062 0.00010 D2 2.89331 0.00000 0.00000 -0.00027 -0.00027 2.89305 D3 -2.89250 0.00000 0.00000 -0.00042 -0.00042 -2.89291 D4 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00003 D5 0.58040 0.00000 0.00000 0.00054 0.00054 0.58094 D6 -2.98706 0.00000 0.00000 -0.00017 -0.00017 -2.98723 D7 -1.15244 0.00000 0.00000 0.00011 0.00011 -1.15233 D8 -2.81051 0.00000 0.00000 0.00033 0.00033 -2.81018 D9 -0.09479 0.00000 0.00000 -0.00037 -0.00037 -0.09516 D10 1.73984 0.00000 0.00000 -0.00010 -0.00010 1.73974 D11 -0.58136 0.00000 0.00000 0.00038 0.00038 -0.58097 D12 2.98753 0.00000 0.00000 -0.00030 -0.00030 2.98722 D13 1.15237 0.00000 0.00000 -0.00002 -0.00002 1.15235 D14 2.81018 0.00000 0.00000 0.00002 0.00002 2.81021 D15 0.09588 -0.00001 0.00000 -0.00066 -0.00066 0.09522 D16 -1.73928 0.00000 0.00000 -0.00038 -0.00038 -1.73965 D17 0.55040 0.00000 0.00000 -0.00008 -0.00008 0.55032 D18 2.72532 0.00000 0.00000 -0.00007 -0.00007 2.72525 D19 -1.55820 0.00000 0.00000 -0.00007 -0.00007 -1.55827 D20 -3.00606 0.00000 0.00000 0.00056 0.00056 -3.00549 D21 -0.83113 0.00000 0.00000 0.00057 0.00057 -0.83056 D22 1.16853 0.00000 0.00000 0.00058 0.00058 1.16911 D23 -1.21386 0.00000 0.00000 0.00021 0.00021 -1.21364 D24 0.96107 0.00000 0.00000 0.00022 0.00022 0.96129 D25 2.96073 0.00000 0.00000 0.00023 0.00023 2.96096 D26 -0.99713 0.00000 0.00000 0.00057 0.00057 -0.99656 D27 3.03913 0.00000 0.00000 0.00071 0.00071 3.03984 D28 1.00063 0.00000 0.00000 0.00080 0.00080 1.00142 D29 1.12649 0.00000 0.00000 0.00054 0.00054 1.12703 D30 -1.12043 0.00000 0.00000 0.00068 0.00068 -1.11975 D31 3.12425 0.00001 0.00000 0.00077 0.00077 3.12502 D32 -3.11130 0.00000 0.00000 0.00059 0.00059 -3.11071 D33 0.92497 0.00000 0.00000 0.00073 0.00073 0.92569 D34 -1.11354 0.00001 0.00000 0.00081 0.00081 -1.11272 D35 0.00022 0.00000 0.00000 0.00001 0.00001 0.00022 D36 2.16752 0.00000 0.00000 0.00005 0.00005 2.16757 D37 -2.09715 0.00000 0.00000 0.00008 0.00008 -2.09706 D38 -2.16706 0.00000 0.00000 -0.00001 -0.00001 -2.16707 D39 0.00024 0.00000 0.00000 0.00004 0.00004 0.00028 D40 2.01876 0.00000 0.00000 0.00007 0.00007 2.01883 D41 2.09753 0.00000 0.00000 0.00003 0.00003 2.09757 D42 -2.01834 0.00000 0.00000 0.00008 0.00008 -2.01827 D43 0.00017 0.00000 0.00000 0.00011 0.00011 0.00028 D44 -0.55040 0.00000 0.00000 -0.00022 -0.00022 -0.55063 D45 3.00470 0.00000 0.00000 0.00046 0.00046 3.00516 D46 1.21297 0.00000 0.00000 0.00025 0.00025 1.21322 D47 -2.72533 0.00000 0.00000 -0.00027 -0.00027 -2.72560 D48 0.82977 0.00000 0.00000 0.00041 0.00041 0.83018 D49 -0.96196 0.00000 0.00000 0.00020 0.00020 -0.96176 D50 1.55820 0.00000 0.00000 -0.00028 -0.00028 1.55791 D51 -1.16989 0.00000 0.00000 0.00040 0.00040 -1.16949 D52 -2.96162 0.00000 0.00000 0.00019 0.00019 -2.96143 D53 0.99596 0.00000 0.00000 0.00049 0.00049 0.99645 D54 -3.04045 0.00000 0.00000 0.00056 0.00056 -3.03989 D55 -1.00191 0.00000 0.00000 0.00043 0.00043 -1.00147 D56 -1.12759 0.00000 0.00000 0.00050 0.00050 -1.12709 D57 1.11919 0.00000 0.00000 0.00056 0.00056 1.11975 D58 -3.12545 0.00000 0.00000 0.00044 0.00044 -3.12501 D59 3.11009 0.00000 0.00000 0.00052 0.00052 3.11061 D60 -0.92632 0.00000 0.00000 0.00058 0.00058 -0.92574 D61 1.11223 0.00000 0.00000 0.00046 0.00046 1.11268 D62 1.78096 0.00002 0.00000 0.00188 0.00188 1.78283 D63 -2.37832 0.00001 0.00000 0.00190 0.00190 -2.37642 D64 -0.30361 0.00000 0.00000 0.00176 0.00176 -0.30184 D65 -1.78089 0.00001 0.00000 -0.00193 -0.00193 -1.78282 D66 2.37809 0.00000 0.00000 -0.00164 -0.00164 2.37645 D67 0.30368 -0.00001 0.00000 -0.00185 -0.00185 0.30183 D68 0.00063 0.00000 0.00000 -0.00057 -0.00057 0.00006 D69 -1.77150 0.00000 0.00000 -0.00119 -0.00119 -1.77269 D70 1.91805 0.00000 0.00000 -0.00006 -0.00006 1.91798 D71 1.77435 -0.00001 0.00000 -0.00146 -0.00146 1.77289 D72 0.00222 -0.00001 0.00000 -0.00208 -0.00208 0.00015 D73 -2.59142 0.00000 0.00000 -0.00095 -0.00095 -2.59237 D74 -1.91740 0.00000 0.00000 -0.00055 -0.00055 -1.91795 D75 2.59366 0.00000 0.00000 -0.00117 -0.00117 2.59250 D76 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D77 -2.16239 0.00000 0.00000 0.00143 0.00143 -2.16096 D78 -0.18858 0.00001 0.00000 0.00119 0.00119 -0.18739 D79 2.46947 0.00001 0.00000 0.00200 0.00200 2.47147 D80 2.16141 0.00000 0.00000 -0.00056 -0.00056 2.16085 D81 0.18845 0.00000 0.00000 -0.00102 -0.00102 0.18743 D82 -2.47153 0.00001 0.00000 -0.00007 -0.00007 -2.47160 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003075 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-1.464738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785246 -0.705885 1.529181 2 6 0 0.785298 0.705554 1.529260 3 6 0 1.107874 1.366282 0.358174 4 6 0 2.115575 0.778762 -0.607988 5 6 0 2.115701 -0.778900 -0.607920 6 6 0 1.107888 -1.366508 0.358064 7 1 0 0.318428 -1.245534 2.349301 8 1 0 0.318549 1.245148 2.349455 9 1 0 0.970488 2.445233 0.305719 10 1 0 1.944154 1.171640 -1.619212 11 1 0 1.944624 -1.171901 -1.619151 12 1 0 0.970439 -2.445443 0.305465 13 1 0 3.112991 -1.139842 -0.320988 14 1 0 3.112880 1.139907 -0.321373 15 6 0 -2.578856 0.000101 0.173491 16 6 0 -0.716515 0.691847 -0.871016 17 6 0 -0.716632 -0.691550 -0.871235 18 1 0 -3.467457 0.000229 -0.482540 19 1 0 -0.388515 1.346459 -1.666840 20 1 0 -0.388649 -1.346036 -1.667165 21 1 0 -2.877586 0.000002 1.225464 22 8 0 -1.780573 -1.143911 -0.094394 23 8 0 -1.780401 1.144153 -0.094046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411438 0.000000 3 C 2.401919 1.382772 0.000000 4 C 2.922574 2.518497 1.514633 0.000000 5 C 2.518460 2.922518 2.559464 1.557662 0.000000 6 C 1.382764 2.401917 2.732790 2.559468 1.514627 7 H 1.087078 2.167297 3.377779 4.009123 3.491860 8 H 2.167299 1.087077 2.145438 3.491889 4.009063 9 H 3.385368 2.134908 1.088927 2.218831 3.541367 10 H 3.844547 3.387190 2.155761 1.098322 2.203802 11 H 3.387229 3.844654 3.324506 2.203806 1.098319 12 H 2.134910 3.385371 3.814566 3.541360 2.218843 13 H 3.004969 3.499580 3.280612 2.181341 1.098725 14 H 3.499911 3.005187 2.129104 1.098723 2.181352 15 C 3.695063 3.695037 3.936055 4.822313 4.822479 16 C 3.157512 2.831423 2.300905 2.845606 3.202149 17 C 2.831579 3.157542 3.012465 3.201955 2.845887 18 H 4.757216 4.757178 4.848356 5.638448 5.638653 19 H 3.975472 3.464628 2.517986 2.777393 3.451022 20 H 3.464744 3.975463 3.701115 3.450763 2.777663 21 H 3.742574 3.742568 4.301488 5.375842 5.375955 22 O 3.067782 3.555343 3.853441 4.374977 3.946883 23 O 3.555285 3.067622 2.931890 3.946680 4.375135 6 7 8 9 10 6 C 0.000000 7 H 2.145439 0.000000 8 H 3.377787 2.490682 0.000000 9 H 3.814576 4.268861 2.458066 0.000000 10 H 3.324328 4.922886 4.289325 2.505079 0.000000 11 H 2.155778 4.289352 4.923015 4.211618 2.343541 12 H 1.088926 2.458082 4.268878 4.890676 4.211388 13 H 2.129067 3.866677 4.541844 4.223250 2.897329 14 H 3.280815 4.542223 3.866871 2.585917 1.746801 15 C 3.936212 3.831450 3.831437 4.312076 5.004388 16 C 3.012625 3.898076 3.427671 2.702785 2.805201 17 C 2.301221 3.427842 3.898107 3.751134 3.333276 18 H 4.848543 4.889190 4.889157 5.127841 5.652412 19 H 3.701303 4.831934 4.079317 2.635371 2.339695 20 H 2.518252 4.079468 4.831935 4.484779 3.432632 21 H 4.301597 3.609553 3.609573 4.651104 5.719623 22 O 2.932145 3.223007 4.010774 4.539866 4.643321 23 O 3.853574 4.010690 3.222807 3.069204 4.024822 11 12 13 14 15 11 H 0.000000 12 H 2.505013 0.000000 13 H 1.746807 2.586033 0.000000 14 H 2.897155 4.223472 2.279749 0.000000 15 C 5.004900 4.312261 5.825899 5.825797 0.000000 16 C 3.333905 3.751334 4.280506 3.894500 2.244509 17 C 2.805780 2.703141 3.894836 4.280392 2.244484 18 H 5.652999 5.128078 6.680431 6.680246 1.104531 19 H 3.433358 4.485004 4.500394 3.756689 3.161818 20 H 2.340255 2.635733 3.757152 4.500198 3.161819 21 H 5.720044 4.651225 6.291086 6.291087 1.093566 22 O 4.025265 3.069518 4.898808 5.404926 1.420486 23 O 4.643906 4.540036 5.404944 4.898561 1.420549 16 17 18 19 20 16 C 0.000000 17 C 1.383397 0.000000 18 H 2.863029 2.862984 0.000000 19 H 1.081405 2.212268 3.562975 0.000000 20 H 2.212310 1.081401 3.562980 2.692495 0.000000 21 H 3.089354 3.089354 1.806993 4.046461 4.046471 22 O 2.259506 1.392868 2.074920 3.257661 2.109956 23 O 1.392881 2.259520 2.075005 2.109966 3.257716 21 22 23 21 H 0.000000 22 O 2.062523 0.000000 23 O 2.062523 2.288064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813799 -0.705813 1.466715 2 6 0 0.813735 0.705625 1.466789 3 6 0 1.102771 1.366374 0.286989 4 6 0 2.082595 0.778934 -0.707480 5 6 0 2.082852 -0.778728 -0.707411 6 6 0 1.103010 -1.366416 0.286886 7 1 0 0.370573 -1.245497 2.299799 8 1 0 0.370490 1.245185 2.299943 9 1 0 0.963857 2.445314 0.238465 10 1 0 1.882410 1.171792 -1.713412 11 1 0 1.883077 -1.171749 -1.713359 12 1 0 0.964209 -2.445362 0.238225 13 1 0 3.087940 -1.139586 -0.448999 14 1 0 3.087629 1.140163 -0.449387 15 6 0 -2.587609 -0.000114 0.207387 16 6 0 -0.755830 0.691782 -0.889740 17 6 0 -0.755839 -0.691616 -0.889952 18 1 0 -3.494534 -0.000063 -0.423069 19 1 0 -0.450683 1.346417 -1.694584 20 1 0 -0.450603 -1.346078 -1.694899 21 1 0 -2.856256 -0.000233 1.267441 22 8 0 -1.797184 -1.144061 -0.083122 23 8 0 -1.797193 1.144003 -0.082785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534449 0.9990294 0.9274073 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1433908186 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 -0.000007 0.000015 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586535 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001368 -0.000000444 -0.000002547 2 6 0.000000566 0.000000811 0.000000582 3 6 0.000003213 0.000001190 0.000000551 4 6 -0.000000662 0.000000116 -0.000001793 5 6 -0.000001443 0.000000334 -0.000001063 6 6 0.000000100 -0.000000549 0.000003043 7 1 0.000000935 0.000000044 -0.000000134 8 1 0.000000883 -0.000000271 -0.000000250 9 1 0.000001028 0.000000197 0.000000642 10 1 -0.000000139 0.000000176 -0.000001105 11 1 -0.000001982 0.000000615 -0.000000982 12 1 0.000000158 -0.000000063 -0.000000255 13 1 -0.000000355 -0.000000689 -0.000002449 14 1 -0.000000315 -0.000000253 -0.000000765 15 6 0.000004965 0.000022427 -0.000000738 16 6 -0.000008772 0.000001913 -0.000000560 17 6 -0.000005199 0.000002834 0.000002877 18 1 -0.000000474 0.000005074 0.000003119 19 1 -0.000000945 0.000000030 0.000000092 20 1 -0.000000315 0.000001135 0.000000369 21 1 0.000002450 -0.000002940 0.000002245 22 8 0.000012889 -0.000017174 0.000001944 23 8 -0.000005219 -0.000014512 -0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022427 RMS 0.000004626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015388 RMS 0.000002275 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 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03871 0.00065 0.00128 0.00370 0.00541 Eigenvalues --- 0.01343 0.01440 0.01479 0.01602 0.02296 Eigenvalues --- 0.02441 0.02543 0.02801 0.03213 0.03477 Eigenvalues --- 0.03623 0.04077 0.04362 0.04661 0.05164 Eigenvalues --- 0.05194 0.05465 0.06961 0.07201 0.07497 Eigenvalues --- 0.07510 0.07953 0.08523 0.09165 0.09497 Eigenvalues --- 0.09754 0.10243 0.10658 0.11092 0.11804 Eigenvalues --- 0.11868 0.12688 0.14572 0.18613 0.18943 Eigenvalues --- 0.23295 0.25514 0.25850 0.25891 0.28658 Eigenvalues --- 0.29241 0.29886 0.30411 0.31510 0.31912 Eigenvalues --- 0.31991 0.32769 0.33984 0.35266 0.35274 Eigenvalues --- 0.35974 0.36067 0.37490 0.38792 0.39136 Eigenvalues --- 0.41566 0.41626 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56288 -0.56082 -0.17459 0.17337 0.15680 D79 R21 D5 D11 D69 1 -0.15466 0.12266 0.11856 -0.11679 -0.11212 RFO step: Lambda0=1.883185656D-10 Lambda=-1.52289112D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026486 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66723 R2 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34808 0.00000 0.00000 0.00026 0.00026 4.34834 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34868 0.00000 0.00000 -0.00031 -0.00031 4.34837 R17 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R18 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R19 2.68433 0.00001 0.00000 0.00014 0.00014 2.68447 R20 2.68445 -0.00002 0.00000 -0.00010 -0.00010 2.68434 R21 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R22 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R23 2.63216 -0.00001 0.00000 -0.00007 -0.00007 2.63209 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R25 2.63214 0.00000 0.00000 -0.00003 -0.00003 2.63211 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A4 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10609 0.00000 0.00000 -0.00001 -0.00001 2.10608 A8 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69855 0.00000 0.00000 -0.00003 -0.00003 1.69852 A10 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A11 1.64392 0.00000 0.00000 -0.00002 -0.00002 1.64390 A12 1.73621 0.00000 0.00000 0.00004 0.00004 1.73625 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A15 1.88599 0.00000 0.00000 -0.00001 -0.00001 1.88598 A16 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A17 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A18 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A21 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A22 1.92276 0.00000 0.00000 -0.00001 -0.00001 1.92275 A23 1.88594 0.00000 0.00000 0.00001 0.00001 1.88596 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A26 2.07697 0.00000 0.00000 0.00000 0.00000 2.07696 A27 1.69845 0.00000 0.00000 0.00007 0.00007 1.69852 A28 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A29 1.64393 0.00000 0.00000 0.00002 0.00002 1.64395 A30 1.73628 0.00000 0.00000 -0.00003 -0.00003 1.73625 A31 1.93006 0.00000 0.00000 -0.00003 -0.00003 1.93003 A32 1.91792 0.00000 0.00000 0.00004 0.00004 1.91797 A33 1.91797 0.00000 0.00000 -0.00004 -0.00004 1.91793 A34 1.91225 0.00000 0.00000 -0.00009 -0.00009 1.91216 A35 1.91217 0.00000 0.00000 0.00006 0.00006 1.91223 A36 1.87257 0.00000 0.00000 0.00006 0.00006 1.87263 A37 1.86844 0.00000 0.00000 -0.00006 -0.00006 1.86838 A38 1.54601 0.00000 0.00000 -0.00001 -0.00001 1.54600 A39 1.78487 0.00000 0.00000 0.00005 0.00005 1.78492 A40 2.22087 0.00000 0.00000 0.00003 0.00003 2.22090 A41 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A42 2.03265 0.00000 0.00000 -0.00004 -0.00004 2.03261 A43 1.86832 0.00000 0.00000 0.00006 0.00006 1.86838 A44 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A45 1.78485 -0.00001 0.00000 0.00003 0.00003 1.78488 A46 2.22095 0.00000 0.00000 -0.00008 -0.00008 2.22087 A47 1.90154 0.00000 0.00000 0.00004 0.00004 1.90158 A48 2.03265 0.00000 0.00000 -0.00005 -0.00005 2.03260 A49 1.84719 -0.00001 0.00000 0.00005 0.00005 1.84724 A50 1.84715 0.00000 0.00000 0.00015 0.00015 1.84730 D1 0.00010 0.00000 0.00000 -0.00007 -0.00007 0.00003 D2 2.89305 0.00000 0.00000 -0.00004 -0.00004 2.89300 D3 -2.89291 0.00000 0.00000 -0.00005 -0.00005 -2.89296 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D5 0.58094 0.00000 0.00000 0.00005 0.00005 0.58099 D6 -2.98723 0.00000 0.00000 -0.00002 -0.00002 -2.98725 D7 -1.15233 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D8 -2.81018 0.00000 0.00000 0.00003 0.00003 -2.81015 D9 -0.09516 0.00000 0.00000 -0.00004 -0.00004 -0.09520 D10 1.73974 0.00000 0.00000 -0.00004 -0.00004 1.73970 D11 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D12 2.98722 0.00000 0.00000 -0.00001 -0.00001 2.98722 D13 1.15235 0.00000 0.00000 -0.00003 -0.00003 1.15232 D14 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81019 D15 0.09522 0.00000 0.00000 -0.00004 -0.00004 0.09518 D16 -1.73965 0.00000 0.00000 -0.00006 -0.00006 -1.73972 D17 0.55032 0.00000 0.00000 0.00007 0.00007 0.55038 D18 2.72525 0.00000 0.00000 0.00008 0.00008 2.72533 D19 -1.55827 0.00000 0.00000 0.00008 0.00008 -1.55819 D20 -3.00549 0.00000 0.00000 0.00008 0.00008 -3.00541 D21 -0.83056 0.00000 0.00000 0.00009 0.00009 -0.83046 D22 1.16911 0.00000 0.00000 0.00010 0.00010 1.16921 D23 -1.21364 0.00000 0.00000 0.00012 0.00012 -1.21353 D24 0.96129 0.00000 0.00000 0.00013 0.00013 0.96142 D25 2.96096 0.00000 0.00000 0.00013 0.00013 2.96109 D26 -0.99656 0.00000 0.00000 0.00004 0.00004 -0.99652 D27 3.03984 0.00000 0.00000 0.00002 0.00002 3.03986 D28 1.00142 0.00000 0.00000 0.00006 0.00006 1.00148 D29 1.12703 0.00000 0.00000 0.00002 0.00002 1.12706 D30 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D31 3.12502 0.00000 0.00000 0.00004 0.00004 3.12506 D32 -3.11071 0.00000 0.00000 0.00004 0.00004 -3.11067 D33 0.92569 0.00000 0.00000 0.00002 0.00002 0.92571 D34 -1.11272 0.00000 0.00000 0.00006 0.00006 -1.11267 D35 0.00022 0.00000 0.00000 -0.00008 -0.00008 0.00014 D36 2.16757 0.00000 0.00000 -0.00010 -0.00010 2.16747 D37 -2.09706 0.00000 0.00000 -0.00010 -0.00010 -2.09716 D38 -2.16707 0.00000 0.00000 -0.00010 -0.00010 -2.16717 D39 0.00028 0.00000 0.00000 -0.00011 -0.00011 0.00016 D40 2.01883 0.00000 0.00000 -0.00011 -0.00011 2.01872 D41 2.09757 0.00000 0.00000 -0.00009 -0.00009 2.09747 D42 -2.01827 0.00000 0.00000 -0.00011 -0.00011 -2.01838 D43 0.00028 0.00000 0.00000 -0.00011 -0.00011 0.00017 D44 -0.55063 0.00000 0.00000 0.00003 0.00003 -0.55060 D45 3.00516 0.00000 0.00000 0.00009 0.00009 3.00525 D46 1.21322 0.00000 0.00000 0.00012 0.00012 1.21333 D47 -2.72560 0.00000 0.00000 0.00004 0.00004 -2.72556 D48 0.83018 0.00000 0.00000 0.00011 0.00011 0.83029 D49 -0.96176 0.00000 0.00000 0.00014 0.00014 -0.96163 D50 1.55791 0.00000 0.00000 0.00004 0.00004 1.55795 D51 -1.16949 0.00000 0.00000 0.00011 0.00011 -1.16938 D52 -2.96143 0.00000 0.00000 0.00013 0.00013 -2.96130 D53 0.99645 0.00000 0.00000 0.00003 0.00003 0.99648 D54 -3.03989 0.00000 0.00000 -0.00002 -0.00002 -3.03991 D55 -1.00147 0.00000 0.00000 -0.00005 -0.00005 -1.00152 D56 -1.12709 0.00000 0.00000 0.00002 0.00002 -1.12707 D57 1.11975 0.00000 0.00000 -0.00003 -0.00003 1.11972 D58 -3.12501 0.00000 0.00000 -0.00006 -0.00006 -3.12508 D59 3.11061 0.00000 0.00000 0.00004 0.00004 3.11065 D60 -0.92574 0.00000 0.00000 -0.00001 -0.00001 -0.92575 D61 1.11268 0.00000 0.00000 -0.00005 -0.00005 1.11264 D62 1.78283 0.00000 0.00000 0.00090 0.00090 1.78373 D63 -2.37642 0.00000 0.00000 0.00083 0.00083 -2.37559 D64 -0.30184 0.00000 0.00000 0.00089 0.00089 -0.30096 D65 -1.78282 0.00000 0.00000 -0.00093 -0.00093 -1.78375 D66 2.37645 0.00000 0.00000 -0.00090 -0.00090 2.37554 D67 0.30183 0.00000 0.00000 -0.00087 -0.00087 0.30096 D68 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00002 D69 -1.77269 0.00000 0.00000 -0.00013 -0.00013 -1.77282 D70 1.91798 0.00000 0.00000 0.00005 0.00005 1.91803 D71 1.77289 0.00000 0.00000 -0.00008 -0.00008 1.77281 D72 0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00003 D73 -2.59237 0.00000 0.00000 0.00000 0.00000 -2.59236 D74 -1.91795 0.00000 0.00000 -0.00007 -0.00007 -1.91802 D75 2.59250 0.00000 0.00000 -0.00017 -0.00017 2.59233 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 -2.16096 0.00000 0.00000 0.00056 0.00056 -2.16040 D78 -0.18739 0.00000 0.00000 0.00052 0.00052 -0.18687 D79 2.47147 0.00000 0.00000 0.00055 0.00055 2.47202 D80 2.16085 0.00000 0.00000 -0.00046 -0.00046 2.16039 D81 0.18743 0.00000 0.00000 -0.00056 -0.00056 0.18687 D82 -2.47160 0.00000 0.00000 -0.00039 -0.00039 -2.47199 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001797 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-7.519792D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3009 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3012 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5415 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7618 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1313 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5411 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.762 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1306 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6698 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0004 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3198 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9479 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1895 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4775 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8252 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.164 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0592 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9627 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1845 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3235 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8258 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9632 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1835 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1659 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0566 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.324 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6678 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0014 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3139 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9494 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.1903 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4817 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5844 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.889 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8914 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5638 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5595 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2906 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0538 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5797 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2654 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2464 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9504 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4621 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.0468 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5787 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2645 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2512 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9502 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4625 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8362 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8338 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0057 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7595 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7518 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2854 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1557 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -66.0236 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0112 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4523 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 99.6798 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2873 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1553 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 66.0248 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.013 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4556 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -99.6749 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5308 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1454 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.2821 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.202 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5875 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9851 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.5367 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 55.0778 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.6504 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -57.0985 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 174.1701 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 57.3774 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 64.5743 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -64.157 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 179.0503 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.2303 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 53.0383 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -63.7544 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0127 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.1928 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1527 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1642 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0159 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6704 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1817 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6382 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0162 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5486 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.1829 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 69.5121 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.1655 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5659 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -55.1049 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.2617 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -67.0068 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -169.6776 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 57.0925 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -174.173 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) -57.3802 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -64.5775 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) 64.157 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) -179.0501 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) 178.2247 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) -53.0408 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) 63.7521 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.1488 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.1586 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.2944 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.1481 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.1605 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.2935 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0034 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -101.5674 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) 109.8924 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) 101.5792 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0084 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.5318 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) -109.8902 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.539 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0011 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) -123.8136 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.7368 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.6047 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) 123.8076 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.7391 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -141.6123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785246 -0.705885 1.529181 2 6 0 0.785298 0.705554 1.529260 3 6 0 1.107874 1.366282 0.358174 4 6 0 2.115575 0.778762 -0.607988 5 6 0 2.115701 -0.778900 -0.607920 6 6 0 1.107888 -1.366508 0.358064 7 1 0 0.318428 -1.245534 2.349301 8 1 0 0.318549 1.245148 2.349455 9 1 0 0.970488 2.445233 0.305719 10 1 0 1.944154 1.171640 -1.619212 11 1 0 1.944624 -1.171901 -1.619151 12 1 0 0.970439 -2.445443 0.305465 13 1 0 3.112991 -1.139842 -0.320988 14 1 0 3.112880 1.139907 -0.321373 15 6 0 -2.578856 0.000101 0.173491 16 6 0 -0.716515 0.691847 -0.871016 17 6 0 -0.716632 -0.691550 -0.871235 18 1 0 -3.467457 0.000229 -0.482540 19 1 0 -0.388515 1.346459 -1.666840 20 1 0 -0.388649 -1.346036 -1.667165 21 1 0 -2.877586 0.000002 1.225464 22 8 0 -1.780573 -1.143911 -0.094394 23 8 0 -1.780401 1.144153 -0.094046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411438 0.000000 3 C 2.401919 1.382772 0.000000 4 C 2.922574 2.518497 1.514633 0.000000 5 C 2.518460 2.922518 2.559464 1.557662 0.000000 6 C 1.382764 2.401917 2.732790 2.559468 1.514627 7 H 1.087078 2.167297 3.377779 4.009123 3.491860 8 H 2.167299 1.087077 2.145438 3.491889 4.009063 9 H 3.385368 2.134908 1.088927 2.218831 3.541367 10 H 3.844547 3.387190 2.155761 1.098322 2.203802 11 H 3.387229 3.844654 3.324506 2.203806 1.098319 12 H 2.134910 3.385371 3.814566 3.541360 2.218843 13 H 3.004969 3.499580 3.280612 2.181341 1.098725 14 H 3.499911 3.005187 2.129104 1.098723 2.181352 15 C 3.695063 3.695037 3.936055 4.822313 4.822479 16 C 3.157512 2.831423 2.300905 2.845606 3.202149 17 C 2.831579 3.157542 3.012465 3.201955 2.845887 18 H 4.757216 4.757178 4.848356 5.638448 5.638653 19 H 3.975472 3.464628 2.517986 2.777393 3.451022 20 H 3.464744 3.975463 3.701115 3.450763 2.777663 21 H 3.742574 3.742568 4.301488 5.375842 5.375955 22 O 3.067782 3.555343 3.853441 4.374977 3.946883 23 O 3.555285 3.067622 2.931890 3.946680 4.375135 6 7 8 9 10 6 C 0.000000 7 H 2.145439 0.000000 8 H 3.377787 2.490682 0.000000 9 H 3.814576 4.268861 2.458066 0.000000 10 H 3.324328 4.922886 4.289325 2.505079 0.000000 11 H 2.155778 4.289352 4.923015 4.211618 2.343541 12 H 1.088926 2.458082 4.268878 4.890676 4.211388 13 H 2.129067 3.866677 4.541844 4.223250 2.897329 14 H 3.280815 4.542223 3.866871 2.585917 1.746801 15 C 3.936212 3.831450 3.831437 4.312076 5.004388 16 C 3.012625 3.898076 3.427671 2.702785 2.805201 17 C 2.301221 3.427842 3.898107 3.751134 3.333276 18 H 4.848543 4.889190 4.889157 5.127841 5.652412 19 H 3.701303 4.831934 4.079317 2.635371 2.339695 20 H 2.518252 4.079468 4.831935 4.484779 3.432632 21 H 4.301597 3.609553 3.609573 4.651104 5.719623 22 O 2.932145 3.223007 4.010774 4.539866 4.643321 23 O 3.853574 4.010690 3.222807 3.069204 4.024822 11 12 13 14 15 11 H 0.000000 12 H 2.505013 0.000000 13 H 1.746807 2.586033 0.000000 14 H 2.897155 4.223472 2.279749 0.000000 15 C 5.004900 4.312261 5.825899 5.825797 0.000000 16 C 3.333905 3.751334 4.280506 3.894500 2.244509 17 C 2.805780 2.703141 3.894836 4.280392 2.244484 18 H 5.652999 5.128078 6.680431 6.680246 1.104531 19 H 3.433358 4.485004 4.500394 3.756689 3.161818 20 H 2.340255 2.635733 3.757152 4.500198 3.161819 21 H 5.720044 4.651225 6.291086 6.291087 1.093566 22 O 4.025265 3.069518 4.898808 5.404926 1.420486 23 O 4.643906 4.540036 5.404944 4.898561 1.420549 16 17 18 19 20 16 C 0.000000 17 C 1.383397 0.000000 18 H 2.863029 2.862984 0.000000 19 H 1.081405 2.212268 3.562975 0.000000 20 H 2.212310 1.081401 3.562980 2.692495 0.000000 21 H 3.089354 3.089354 1.806993 4.046461 4.046471 22 O 2.259506 1.392868 2.074920 3.257661 2.109956 23 O 1.392881 2.259520 2.075005 2.109966 3.257716 21 22 23 21 H 0.000000 22 O 2.062523 0.000000 23 O 2.062523 2.288064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813799 -0.705813 1.466715 2 6 0 0.813735 0.705625 1.466789 3 6 0 1.102771 1.366374 0.286989 4 6 0 2.082595 0.778934 -0.707480 5 6 0 2.082852 -0.778728 -0.707411 6 6 0 1.103010 -1.366416 0.286886 7 1 0 0.370573 -1.245497 2.299799 8 1 0 0.370490 1.245185 2.299943 9 1 0 0.963857 2.445314 0.238465 10 1 0 1.882410 1.171792 -1.713412 11 1 0 1.883077 -1.171749 -1.713359 12 1 0 0.964209 -2.445362 0.238225 13 1 0 3.087940 -1.139586 -0.448999 14 1 0 3.087629 1.140163 -0.449387 15 6 0 -2.587609 -0.000114 0.207387 16 6 0 -0.755830 0.691782 -0.889740 17 6 0 -0.755839 -0.691616 -0.889952 18 1 0 -3.494534 -0.000063 -0.423069 19 1 0 -0.450683 1.346417 -1.694584 20 1 0 -0.450603 -1.346078 -1.694899 21 1 0 -2.856256 -0.000233 1.267441 22 8 0 -1.797184 -1.144061 -0.083122 23 8 0 -1.797193 1.144003 -0.082785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534449 0.9990294 0.9274073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81300 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84912 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01133 Alpha virt. eigenvalues -- 1.05343 1.07615 1.12039 1.12969 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56392 1.58415 Alpha virt. eigenvalues -- 1.62898 1.64405 1.67980 1.73245 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89862 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01546 2.02323 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18118 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27828 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55038 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01183 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00088 0.00040 0.00056 0.00021 -0.00042 7 3PX 0.00010 -0.00003 -0.00004 -0.00015 0.00041 8 3PY -0.00026 0.00012 -0.00012 0.00018 -0.00110 9 3PZ 0.00032 -0.00008 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00002 0.00001 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 18 2PX 0.00002 -0.00006 0.00004 0.00009 0.00005 19 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 21 3S 0.00079 -0.00057 0.00056 0.00021 0.00042 22 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 23 3PY -0.00023 0.00017 0.00012 -0.00018 -0.00110 24 3PZ -0.00023 0.00024 -0.00013 -0.00010 0.00054 25 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 26 4YY -0.00002 0.00005 -0.00001 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-0.00005 47 2S -0.00006 0.00012 -0.00005 -0.00009 -0.00007 48 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 49 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 50 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 51 3S 0.00047 -0.00084 0.00003 0.00021 -0.00052 52 3PX -0.00027 0.00039 -0.00022 -0.00031 -0.00031 53 3PY -0.00017 0.00002 -0.00017 0.00004 0.00019 54 3PZ 0.00005 -0.00016 0.00006 -0.00028 -0.00052 55 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 56 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 57 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 58 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 59 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 62 2S 0.00013 0.00001 -0.00005 -0.00009 0.00007 63 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 65 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 66 3S -0.00096 0.00000 0.00003 0.00021 0.00052 67 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-0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23555 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33564 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60695 19 2PY 0.74878 20 2PZ 0.72130 21 3S 0.49775 22 3PX 0.40282 23 3PY 0.20002 24 3PZ 0.21531 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69719 36 3S 0.58679 37 3PX 0.33972 38 3PY 0.24544 39 3PZ 0.24615 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70887 49 2PY 0.68425 50 2PZ 0.71023 51 3S 0.58576 52 3PX 0.31161 53 3PY 0.27243 54 3PZ 0.30474 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00714 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71025 66 3S 0.58577 67 3PX 0.31163 68 3PY 0.27241 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00535 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60225 79 2PY 0.72574 80 2PZ 0.69718 81 3S 0.58678 82 3PX 0.33973 83 3PY 0.24541 84 3PZ 0.24618 85 4XX -0.01607 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53342 98 2S 0.33924 99 11 H 1S 0.53342 100 2S 0.33923 101 12 H 1S 0.53316 102 2S 0.34212 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67629 110 2PY 0.53364 111 2PZ 0.77485 112 3S 0.44898 113 3PX 0.18877 114 3PY 0.10123 115 3PZ 0.28848 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01634 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75458 126 2PZ 0.64389 127 3S 0.48908 128 3PX 0.27374 129 3PY 0.17608 130 3PZ 0.24778 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60645 140 2PY 0.75456 141 2PZ 0.64392 142 3S 0.48906 143 3PX 0.27376 144 3PY 0.17606 145 3PZ 0.24778 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01212 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54065 153 2S 0.33335 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54104 159 2S 0.30637 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90460 163 2PY 0.96627 164 2PZ 1.04403 165 3S 1.01129 166 3PX 0.48630 167 3PY 0.56110 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90459 178 2PY 0.96624 179 2PZ 1.04403 180 3S 1.01133 181 3PX 0.48632 182 3PY 0.56110 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00463 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863719 0.513832 -0.040448 -0.030119 -0.024798 0.567574 2 C 0.513832 4.863735 0.567564 -0.024795 -0.030115 -0.040456 3 C -0.040448 0.567564 4.996759 0.371237 -0.035092 -0.023077 4 C -0.030119 -0.024795 0.371237 5.075101 0.329145 -0.035089 5 C -0.024798 -0.030115 -0.035092 0.329145 5.075064 0.371242 6 C 0.567574 -0.040456 -0.023077 -0.035089 0.371242 4.996728 7 H 0.366954 -0.050069 0.005862 -0.000116 0.005622 -0.049077 8 H -0.050069 0.366954 -0.049075 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038389 0.361728 -0.053192 0.005215 0.000197 10 H 0.000899 0.003489 -0.037715 0.356905 -0.028744 0.001628 11 H 0.003490 0.000899 0.001630 -0.028744 0.356914 -0.037701 12 H -0.038391 0.007059 0.000197 0.005215 -0.053192 0.361729 13 H -0.005809 0.001828 0.002204 -0.035156 0.368648 -0.034296 14 H 0.001826 -0.005804 -0.034284 0.368640 -0.035151 0.002206 15 C 0.002093 0.002094 0.001062 0.000003 0.000003 0.001062 16 C -0.027133 -0.014287 0.108681 -0.016338 -0.008675 -0.005091 17 C -0.014267 -0.027139 -0.005100 -0.008677 -0.016321 0.108652 18 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 19 H 0.001155 -0.000241 -0.025396 -0.002069 0.000177 0.001566 20 H -0.000242 0.001155 0.001567 0.000177 -0.002063 -0.025377 21 H -0.000026 -0.000027 0.000223 -0.000003 -0.000003 0.000223 22 O 0.001624 0.002495 -0.000063 0.000172 0.000367 -0.020432 23 O 0.002494 0.001625 -0.020446 0.000367 0.000172 -0.000063 7 8 9 10 11 12 1 C 0.366954 -0.050069 0.007059 0.000899 0.003490 -0.038391 2 C -0.050069 0.366954 -0.038389 0.003489 0.000899 0.007059 3 C 0.005862 -0.049075 0.361728 -0.037715 0.001630 0.000197 4 C -0.000116 0.005622 -0.053192 0.356905 -0.028744 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028744 0.356914 -0.053192 6 C -0.049077 0.005863 0.000197 0.001628 -0.037701 0.361729 7 H 0.612030 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612028 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610153 -0.001210 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001210 0.625258 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625230 -0.001213 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001213 0.610154 13 H -0.000064 -0.000002 -0.000109 0.004712 -0.043448 -0.000541 14 H -0.000002 -0.000064 -0.000543 -0.043450 0.004710 -0.000109 15 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 16 C 0.000247 0.000046 -0.008928 -0.005291 0.000463 0.000944 17 C 0.000047 0.000247 0.000945 0.000464 -0.005285 -0.008921 18 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 19 H 0.000012 -0.000105 0.000006 0.007918 -0.000510 -0.000045 20 H -0.000105 0.000012 -0.000045 -0.000511 0.007907 0.000007 21 H 0.000087 0.000087 0.000003 -0.000001 -0.000001 0.000003 22 O 0.000454 -0.000013 -0.000014 -0.000004 0.000142 0.000694 23 O -0.000013 0.000455 0.000694 0.000142 -0.000004 -0.000014 13 14 15 16 17 18 1 C -0.005809 0.001826 0.002093 -0.027133 -0.014267 0.000173 2 C 0.001828 -0.005804 0.002094 -0.014287 -0.027139 0.000173 3 C 0.002204 -0.034284 0.001062 0.108681 -0.005100 -0.000104 4 C -0.035156 0.368640 0.000003 -0.016338 -0.008677 0.000003 5 C 0.368648 -0.035151 0.000003 -0.008675 -0.016321 0.000003 6 C -0.034296 0.002206 0.001062 -0.005091 0.108652 -0.000104 7 H -0.000064 -0.000002 0.000109 0.000247 0.000047 0.000002 8 H -0.000002 -0.000064 0.000109 0.000046 0.000247 0.000002 9 H -0.000109 -0.000543 -0.000074 -0.008928 0.000945 0.000000 10 H 0.004712 -0.043450 -0.000011 -0.005291 0.000464 0.000001 11 H -0.043448 0.004710 -0.000011 0.000463 -0.005285 0.000001 12 H -0.000541 -0.000109 -0.000074 0.000944 -0.008921 0.000000 13 H 0.601470 -0.010679 0.000000 0.000388 0.002105 0.000000 14 H -0.010679 0.601468 0.000000 0.002107 0.000388 0.000000 15 C 0.000000 0.000000 4.653412 -0.062514 -0.062518 0.344918 16 C 0.000388 0.002107 -0.062514 4.925873 0.511385 0.005053 17 C 0.002105 0.000388 -0.062518 0.511385 4.925820 0.005054 18 H 0.000000 0.000000 0.344918 0.005053 0.005054 0.685979 19 H 0.000014 -0.000275 0.005511 0.363405 -0.045553 0.000722 20 H -0.000275 0.000014 0.005511 -0.045552 0.363414 0.000722 21 H 0.000000 0.000000 0.370050 0.005087 0.005087 -0.067636 22 O -0.000024 -0.000001 0.265682 -0.040902 0.232658 -0.050486 23 O -0.000001 -0.000024 0.265664 0.232635 -0.040899 -0.050476 19 20 21 22 23 1 C 0.001155 -0.000242 -0.000026 0.001624 0.002494 2 C -0.000241 0.001155 -0.000027 0.002495 0.001625 3 C -0.025396 0.001567 0.000223 -0.000063 -0.020446 4 C -0.002069 0.000177 -0.000003 0.000172 0.000367 5 C 0.000177 -0.002063 -0.000003 0.000367 0.000172 6 C 0.001566 -0.025377 0.000223 -0.020432 -0.000063 7 H 0.000012 -0.000105 0.000087 0.000454 -0.000013 8 H -0.000105 0.000012 0.000087 -0.000013 0.000455 9 H 0.000006 -0.000045 0.000003 -0.000014 0.000694 10 H 0.007918 -0.000511 -0.000001 -0.000004 0.000142 11 H -0.000510 0.007907 -0.000001 0.000142 -0.000004 12 H -0.000045 0.000007 0.000003 0.000694 -0.000014 13 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 14 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 15 C 0.005511 0.005511 0.370050 0.265682 0.265664 16 C 0.363405 -0.045552 0.005087 -0.040902 0.232635 17 C -0.045553 0.363414 0.005087 0.232658 -0.040899 18 H 0.000722 0.000722 -0.067636 -0.050486 -0.050476 19 H 0.566967 -0.000241 -0.000316 0.002095 -0.034865 20 H -0.000241 0.566946 -0.000316 -0.034868 0.002095 21 H -0.000316 -0.000316 0.603035 -0.034072 -0.034072 22 O 0.002095 -0.034868 -0.034072 8.198842 -0.046026 23 O -0.034865 0.002095 -0.034072 -0.046026 8.198914 Mulliken charges: 1 1 C -0.101592 2 C -0.101579 3 C -0.147911 4 C -0.278290 5 C -0.278304 6 C -0.147907 7 H 0.123302 8 H 0.123302 9 H 0.124730 10 H 0.127341 11 H 0.127351 12 H 0.124723 13 H 0.149032 14 H 0.149025 15 C 0.207917 16 C 0.078397 17 C 0.078414 18 H 0.126003 19 H 0.160067 20 H 0.160068 21 H 0.152586 22 O -0.478320 23 O -0.478355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021709 2 C 0.021723 3 C -0.023182 4 C -0.001923 5 C -0.001920 6 C -0.023184 15 C 0.486505 16 C 0.238464 17 C 0.238482 22 O -0.478320 23 O -0.478355 Electronic spatial extent (au): = 1485.1895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5566 YY= -66.3028 ZZ= -62.1438 XY= 0.0005 XZ= -2.8234 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3017 ZZ= 1.8573 XY= 0.0005 XZ= -2.8234 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7736 YYY= 0.0007 ZZZ= -0.9004 XYY= 4.0795 XXY= -0.0019 XXZ= 0.4490 XZZ= -11.0200 YZZ= -0.0018 YYZ= -2.8064 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9264 YYYY= -453.5164 ZZZZ= -374.8143 XXXY= 0.0089 XXXZ= -18.8656 YYYX= -0.0012 YYYZ= 0.0001 ZZZX= -10.3957 ZZZY= 0.0042 XXYY= -281.2283 XXZZ= -255.2309 YYZZ= -134.4997 XXYZ= -0.0025 YYXZ= -1.1854 ZZXY= -0.0002 N-N= 6.491433908186D+02 E-N=-2.463394591796D+03 KE= 4.958692592580D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026256 2 O -19.168139 29.026364 3 O -10.286018 15.888299 4 O -10.237376 15.880866 5 O -10.236769 15.892190 6 O -10.185786 15.881676 7 O -10.185616 15.887771 8 O -10.185000 15.891237 9 O -10.184984 15.885178 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102109 2.290454 13 O -1.006398 2.783782 14 O -0.830584 1.393775 15 O -0.761094 1.732924 16 O -0.735994 1.473515 17 O -0.729961 1.511909 18 O -0.641460 1.871417 19 O -0.607844 1.695391 20 O -0.606734 1.506472 21 O -0.585296 1.405904 22 O -0.528806 1.344205 23 O -0.500671 1.235708 24 O -0.494695 0.988502 25 O -0.470844 1.372463 26 O -0.453092 1.129621 27 O -0.451444 1.558090 28 O -0.439885 1.455840 29 O -0.408475 1.373777 30 O -0.397521 1.222886 31 O -0.388482 1.335011 32 O -0.379524 1.738354 33 O -0.362686 1.577743 34 O -0.351211 2.029587 35 O -0.345823 1.372079 36 O -0.328483 2.079963 37 O -0.322521 1.475188 38 O -0.317249 1.376131 39 O -0.274648 1.485760 40 O -0.196485 1.364426 41 O -0.190525 1.731210 42 V -0.004623 1.485910 43 V 0.015429 1.609507 44 V 0.081002 0.915255 45 V 0.109306 1.687687 46 V 0.112674 1.183826 47 V 0.119660 0.934106 48 V 0.130575 1.027774 49 V 0.133830 1.168419 50 V 0.145674 1.769732 51 V 0.154503 1.476394 52 V 0.169648 1.340578 53 V 0.171645 1.166286 54 V 0.175194 1.480359 55 V 0.180017 1.673728 56 V 0.197234 1.280043 57 V 0.202999 1.210231 58 V 0.212519 2.247484 59 V 0.242896 1.377370 60 V 0.243183 1.426382 61 V 0.247892 1.298400 62 V 0.305768 1.659874 63 V 0.317431 1.461578 64 V 0.328661 1.784613 65 V 0.375847 2.420404 66 V 0.435524 1.974847 67 V 0.470782 1.836087 68 V 0.482679 1.849469 69 V 0.487324 1.723625 70 V 0.505739 1.943824 71 V 0.530411 2.088147 72 V 0.534109 2.109610 73 V 0.546825 2.682780 74 V 0.570172 2.010539 75 V 0.573646 2.105234 76 V 0.582493 1.893002 77 V 0.582917 2.333022 78 V 0.605968 2.037512 79 V 0.626453 1.941507 80 V 0.646686 2.544735 81 V 0.651716 2.585711 82 V 0.680281 2.396429 83 V 0.691766 2.207344 84 V 0.725480 2.419996 85 V 0.738151 2.502920 86 V 0.747065 2.102191 87 V 0.763053 2.595483 88 V 0.804861 2.689981 89 V 0.813004 2.493148 90 V 0.824744 2.636413 91 V 0.835673 2.550307 92 V 0.847826 2.544006 93 V 0.849115 2.717497 94 V 0.859135 2.467481 95 V 0.866605 2.758917 96 V 0.882318 2.477241 97 V 0.888053 2.763374 98 V 0.891083 2.716592 99 V 0.897256 2.420993 100 V 0.904022 2.640291 101 V 0.919492 2.645938 102 V 0.950564 2.581729 103 V 0.962271 2.723161 104 V 0.973374 2.502448 105 V 0.985598 2.702378 106 V 1.011334 2.626517 107 V 1.053428 2.444075 108 V 1.076146 2.863351 109 V 1.120392 2.670402 110 V 1.129687 2.448607 111 V 1.140313 2.491352 112 V 1.148125 2.912380 113 V 1.199600 2.731476 114 V 1.202988 2.410050 115 V 1.251525 2.443008 116 V 1.289951 2.615158 117 V 1.314298 3.087782 118 V 1.329333 2.513734 119 V 1.399906 2.550934 120 V 1.415034 2.593760 121 V 1.441389 2.613861 122 V 1.462965 2.614737 123 V 1.486719 2.665772 124 V 1.533129 2.751250 125 V 1.563916 2.815413 126 V 1.584148 2.784710 127 V 1.628983 2.826444 128 V 1.644047 2.794698 129 V 1.679802 2.874981 130 V 1.732450 2.883965 131 V 1.746845 2.873355 132 V 1.759791 3.108725 133 V 1.792181 3.008124 134 V 1.857993 3.081149 135 V 1.870871 3.167658 136 V 1.893840 3.375149 137 V 1.898625 3.265932 138 V 1.944161 3.272808 139 V 1.961289 3.454038 140 V 1.963136 3.440132 141 V 1.988867 3.731140 142 V 2.013190 3.677459 143 V 2.015465 3.676522 144 V 2.023225 3.500481 145 V 2.059293 3.569034 146 V 2.077820 3.498443 147 V 2.098778 3.469625 148 V 2.113552 3.535497 149 V 2.181178 3.674562 150 V 2.183669 3.631443 151 V 2.237858 3.551331 152 V 2.261896 3.625810 153 V 2.278278 3.581102 154 V 2.279633 3.533985 155 V 2.316284 3.724505 156 V 2.318617 3.591502 157 V 2.372401 3.754118 158 V 2.414594 3.847210 159 V 2.448610 3.809434 160 V 2.459891 3.794895 161 V 2.464054 3.874348 162 V 2.482317 3.840120 163 V 2.510885 4.035230 164 V 2.550376 3.953488 165 V 2.590759 4.382764 166 V 2.633651 4.414834 167 V 2.648750 4.252936 168 V 2.674128 4.230532 169 V 2.691907 4.389541 170 V 2.701525 4.314768 171 V 2.754781 4.306925 172 V 2.767546 4.287492 173 V 2.803454 4.638575 174 V 2.888698 4.501862 175 V 2.896774 4.660128 176 V 2.943394 4.756901 177 V 3.132754 4.935524 178 V 3.137583 4.878352 179 V 4.011828 10.923745 180 V 4.124330 10.774154 181 V 4.127727 10.127336 182 V 4.223105 10.317859 183 V 4.288378 10.231866 184 V 4.360763 10.435634 185 V 4.379900 10.329699 186 V 4.448621 10.394599 187 V 4.508999 10.502713 188 V 4.603250 10.567458 189 V 4.870948 11.529636 Total kinetic energy from orbitals= 4.958692592580D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C9H12O2|AR3015|14-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.7852461352,-0.7058845331,1.5291805199|C,0.7852979343,0.705553773 9,1.5292599365|C,1.107873868,1.3662818033,0.358174462|C,2.1155752759,0 .7787621055,-0.6079881253|C,2.1157006267,-0.778899528,-0.6079198372|C, 1.107887843,-1.3665080505,0.358063659|H,0.3184283393,-1.245533919,2.34 93008853|H,0.3185485455,1.2451480583,2.3494546481|H,0.970488312,2.4452 331722,0.3057186882|H,1.9441536953,1.1716399419,-1.6192117865|H,1.9446 241006,-1.1719009554,-1.6191509478|H,0.9704390822,-2.4454432804,0.3054 645522|H,3.1129907272,-1.1398420908,-0.3209882157|H,3.1128804208,1.139 907008,-0.3213732241|C,-2.5788555617,0.0001008563,0.1734910012|C,-0.71 65148478,0.6918470368,-0.8710159412|C,-0.716632481,-0.691550357,-0.871 2348218|H,-3.467457111,0.0002292315,-0.4825396026|H,-0.3885147073,1.34 64589725,-1.6668398945|H,-0.3886494551,-1.3460355944,-1.6671652185|H,- 2.8775859017,0.000001589,1.225464041|O,-1.7805726857,-1.143911088,-0.0 943938644|O,-1.7804011546,1.1441528475,-0.0940459138||Version=EM64W-G0 9RevD.01|State=1-A|HF=-500.4905865|RMSD=4.445e-009|RMSF=4.626e-006|Dip ole=0.0623833,-0.0000225,-0.424985|Quadrupole=0.4508417,-1.7112909,1.2 604492,0.0002283,-2.1255995,-0.0002587|PG=C01 [X(C9H12O2)]||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 24 minutes 14.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:56:06 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7852461352,-0.7058845331,1.5291805199 C,0,0.7852979343,0.7055537739,1.5292599365 C,0,1.107873868,1.3662818033,0.358174462 C,0,2.1155752759,0.7787621055,-0.6079881253 C,0,2.1157006267,-0.778899528,-0.6079198372 C,0,1.107887843,-1.3665080505,0.358063659 H,0,0.3184283393,-1.245533919,2.3493008853 H,0,0.3185485455,1.2451480583,2.3494546481 H,0,0.970488312,2.4452331722,0.3057186882 H,0,1.9441536953,1.1716399419,-1.6192117865 H,0,1.9446241006,-1.1719009554,-1.6191509478 H,0,0.9704390822,-2.4454432804,0.3054645522 H,0,3.1129907272,-1.1398420908,-0.3209882157 H,0,3.1128804208,1.139907008,-0.3213732241 C,0,-2.5788555617,0.0001008563,0.1734910012 C,0,-0.7165148478,0.6918470368,-0.8710159412 C,0,-0.716632481,-0.691550357,-0.8712348218 H,0,-3.467457111,0.0002292315,-0.4825396026 H,0,-0.3885147073,1.3464589725,-1.6668398945 H,0,-0.3886494551,-1.3460355944,-1.6671652185 H,0,-2.8775859017,0.000001589,1.225464041 O,0,-1.7805726857,-1.143911088,-0.0943938644 O,0,-1.7804011546,1.1441528475,-0.0940459138 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3012 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5415 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7618 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1313 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5411 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.762 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1306 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6698 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0004 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.3198 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9479 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 94.1895 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.4775 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8252 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.164 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0592 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9627 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1845 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3235 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8258 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9632 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1835 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1659 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0566 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.324 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6678 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0014 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.3139 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9494 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 94.1903 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.4817 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5844 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.889 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.8914 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.5638 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.5595 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2906 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.0538 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.5797 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 102.2654 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2464 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9504 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4621 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.0468 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 88.5787 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 102.2645 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2512 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9502 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4625 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8362 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8338 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0057 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7595 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7518 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0019 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.2854 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1557 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -66.0236 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0112 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.4523 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 99.6798 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2873 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1553 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 66.0248 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.013 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4556 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -99.6749 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.5308 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.1454 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -89.2821 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.202 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.5875 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.9851 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -69.5367 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 55.0778 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 169.6504 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -57.0985 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 174.1701 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 57.3774 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 64.5743 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -64.157 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 179.0503 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -178.2303 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 53.0383 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -63.7544 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0127 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.1928 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.1527 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.1642 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0159 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.6704 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.1817 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.6382 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0162 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -31.5486 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 172.1829 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 69.5121 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -156.1655 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 47.5659 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -55.1049 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 89.2617 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -67.0068 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -169.6776 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 57.0925 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -174.173 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) -57.3802 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -64.5775 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) 64.157 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) -179.0501 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) 178.2247 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) -53.0408 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) 63.7521 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 102.1488 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -136.1586 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -17.2944 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -102.1481 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 136.1605 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 17.2935 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0034 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -101.5674 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) 109.8924 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) 101.5792 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0084 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -148.5318 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) -109.8902 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 148.539 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0011 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) -123.8136 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -10.7368 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 141.6047 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) 123.8076 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 10.7391 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -141.6123 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785246 -0.705885 1.529181 2 6 0 0.785298 0.705554 1.529260 3 6 0 1.107874 1.366282 0.358174 4 6 0 2.115575 0.778762 -0.607988 5 6 0 2.115701 -0.778900 -0.607920 6 6 0 1.107888 -1.366508 0.358064 7 1 0 0.318428 -1.245534 2.349301 8 1 0 0.318549 1.245148 2.349455 9 1 0 0.970488 2.445233 0.305719 10 1 0 1.944154 1.171640 -1.619212 11 1 0 1.944624 -1.171901 -1.619151 12 1 0 0.970439 -2.445443 0.305465 13 1 0 3.112991 -1.139842 -0.320988 14 1 0 3.112880 1.139907 -0.321373 15 6 0 -2.578856 0.000101 0.173491 16 6 0 -0.716515 0.691847 -0.871016 17 6 0 -0.716632 -0.691550 -0.871235 18 1 0 -3.467457 0.000229 -0.482540 19 1 0 -0.388515 1.346459 -1.666840 20 1 0 -0.388649 -1.346036 -1.667165 21 1 0 -2.877586 0.000002 1.225464 22 8 0 -1.780573 -1.143911 -0.094394 23 8 0 -1.780401 1.144153 -0.094046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411438 0.000000 3 C 2.401919 1.382772 0.000000 4 C 2.922574 2.518497 1.514633 0.000000 5 C 2.518460 2.922518 2.559464 1.557662 0.000000 6 C 1.382764 2.401917 2.732790 2.559468 1.514627 7 H 1.087078 2.167297 3.377779 4.009123 3.491860 8 H 2.167299 1.087077 2.145438 3.491889 4.009063 9 H 3.385368 2.134908 1.088927 2.218831 3.541367 10 H 3.844547 3.387190 2.155761 1.098322 2.203802 11 H 3.387229 3.844654 3.324506 2.203806 1.098319 12 H 2.134910 3.385371 3.814566 3.541360 2.218843 13 H 3.004969 3.499580 3.280612 2.181341 1.098725 14 H 3.499911 3.005187 2.129104 1.098723 2.181352 15 C 3.695063 3.695037 3.936055 4.822313 4.822479 16 C 3.157512 2.831423 2.300905 2.845606 3.202149 17 C 2.831579 3.157542 3.012465 3.201955 2.845887 18 H 4.757216 4.757178 4.848356 5.638448 5.638653 19 H 3.975472 3.464628 2.517986 2.777393 3.451022 20 H 3.464744 3.975463 3.701115 3.450763 2.777663 21 H 3.742574 3.742568 4.301488 5.375842 5.375955 22 O 3.067782 3.555343 3.853441 4.374977 3.946883 23 O 3.555285 3.067622 2.931890 3.946680 4.375135 6 7 8 9 10 6 C 0.000000 7 H 2.145439 0.000000 8 H 3.377787 2.490682 0.000000 9 H 3.814576 4.268861 2.458066 0.000000 10 H 3.324328 4.922886 4.289325 2.505079 0.000000 11 H 2.155778 4.289352 4.923015 4.211618 2.343541 12 H 1.088926 2.458082 4.268878 4.890676 4.211388 13 H 2.129067 3.866677 4.541844 4.223250 2.897329 14 H 3.280815 4.542223 3.866871 2.585917 1.746801 15 C 3.936212 3.831450 3.831437 4.312076 5.004388 16 C 3.012625 3.898076 3.427671 2.702785 2.805201 17 C 2.301221 3.427842 3.898107 3.751134 3.333276 18 H 4.848543 4.889190 4.889157 5.127841 5.652412 19 H 3.701303 4.831934 4.079317 2.635371 2.339695 20 H 2.518252 4.079468 4.831935 4.484779 3.432632 21 H 4.301597 3.609553 3.609573 4.651104 5.719623 22 O 2.932145 3.223007 4.010774 4.539866 4.643321 23 O 3.853574 4.010690 3.222807 3.069204 4.024822 11 12 13 14 15 11 H 0.000000 12 H 2.505013 0.000000 13 H 1.746807 2.586033 0.000000 14 H 2.897155 4.223472 2.279749 0.000000 15 C 5.004900 4.312261 5.825899 5.825797 0.000000 16 C 3.333905 3.751334 4.280506 3.894500 2.244509 17 C 2.805780 2.703141 3.894836 4.280392 2.244484 18 H 5.652999 5.128078 6.680431 6.680246 1.104531 19 H 3.433358 4.485004 4.500394 3.756689 3.161818 20 H 2.340255 2.635733 3.757152 4.500198 3.161819 21 H 5.720044 4.651225 6.291086 6.291087 1.093566 22 O 4.025265 3.069518 4.898808 5.404926 1.420486 23 O 4.643906 4.540036 5.404944 4.898561 1.420549 16 17 18 19 20 16 C 0.000000 17 C 1.383397 0.000000 18 H 2.863029 2.862984 0.000000 19 H 1.081405 2.212268 3.562975 0.000000 20 H 2.212310 1.081401 3.562980 2.692495 0.000000 21 H 3.089354 3.089354 1.806993 4.046461 4.046471 22 O 2.259506 1.392868 2.074920 3.257661 2.109956 23 O 1.392881 2.259520 2.075005 2.109966 3.257716 21 22 23 21 H 0.000000 22 O 2.062523 0.000000 23 O 2.062523 2.288064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813799 -0.705813 1.466715 2 6 0 0.813735 0.705625 1.466789 3 6 0 1.102771 1.366374 0.286989 4 6 0 2.082595 0.778934 -0.707480 5 6 0 2.082852 -0.778728 -0.707411 6 6 0 1.103010 -1.366416 0.286886 7 1 0 0.370573 -1.245497 2.299799 8 1 0 0.370490 1.245185 2.299943 9 1 0 0.963857 2.445314 0.238465 10 1 0 1.882410 1.171792 -1.713412 11 1 0 1.883077 -1.171749 -1.713359 12 1 0 0.964209 -2.445362 0.238225 13 1 0 3.087940 -1.139586 -0.448999 14 1 0 3.087629 1.140163 -0.449387 15 6 0 -2.587609 -0.000114 0.207387 16 6 0 -0.755830 0.691782 -0.889740 17 6 0 -0.755839 -0.691616 -0.889952 18 1 0 -3.494534 -0.000063 -0.423069 19 1 0 -0.450683 1.346417 -1.694584 20 1 0 -0.450603 -1.346078 -1.694899 21 1 0 -2.856256 -0.000233 1.267441 22 8 0 -1.797184 -1.144061 -0.083122 23 8 0 -1.797193 1.144003 -0.082785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534449 0.9990294 0.9274073 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537856660086 -1.333793336592 2.771689199004 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537856660086 -1.333793336592 2.771689199004 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537856660086 -1.333793336592 2.771689199004 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537856660086 -1.333793336592 2.771689199004 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537736489288 1.333438516600 2.771829408812 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.537736489288 1.333438516600 2.771829408812 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.537736489288 1.333438516600 2.771829408812 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537736489288 1.333438516600 2.771829408812 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.083935571211 2.582073200791 0.542331496676 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.083935571211 2.582073200791 0.542331496676 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.083935571211 2.582073200791 0.542331496676 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.083935571211 2.582073200791 0.542331496676 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935534814912 1.471971241804 -1.336943745828 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.935534814912 1.471971241804 -1.336943745828 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.935534814912 1.471971241804 -1.336943745828 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935534814912 1.471971241804 -1.336943745828 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.936020593597 -1.471582622711 -1.336813755128 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.936020593597 -1.471582622711 -1.336813755128 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.936020593597 -1.471582622711 -1.336813755128 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.936020593597 -1.471582622711 -1.336813755128 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.084386400900 -2.582151182645 0.542135027962 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.084386400900 -2.582151182645 0.542135027962 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.084386400900 -2.582151182645 0.542135027962 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.084386400900 -2.582151182645 0.542135027962 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.700281953366 -2.353648550511 4.345990956676 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.700281953366 -2.353648550511 4.345990956676 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.700125028947 2.353058274679 4.346262556455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.700125028947 2.353058274679 4.346262556455 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.821426634506 4.620973686478 0.450633614913 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.821426634506 4.620973686478 0.450633614913 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.557238799124 2.214366229946 -3.237880075769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.557238799124 2.214366229946 -3.237880075769 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.558499741247 -2.214284157215 -3.237778821205 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.558499741247 -2.214284157215 -3.237778821205 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.822090210387 -4.621065391514 0.450180525567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.822090210387 -4.621065391514 0.450180525567 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.835361197702 -2.153505639518 -0.848485528611 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.835361197702 -2.153505639518 -0.848485528611 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.834773067172 2.154595772857 -0.849218190722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.834773067172 2.154595772857 -0.849218190722 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889871880927 -0.000216250557 0.391904525358 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.889871880927 -0.000216250557 0.391904525358 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.889871880927 -0.000216250557 0.391904525358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889871880927 -0.000216250557 0.391904525358 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428311681906 1.307277626427 -1.681364480910 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.428311681906 1.307277626427 -1.681364480910 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.428311681906 1.307277626427 -1.681364480910 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428311681906 1.307277626427 -1.681364480910 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428327791450 -1.306964592312 -1.681764728732 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.428327791450 -1.306964592312 -1.681764728732 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.428327791450 -1.306964592312 -1.681764728732 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428327791450 -1.306964592312 -1.681764728732 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.603712897944 -0.000119625209 -0.799484741899 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.603712897944 -0.000119625209 -0.799484741899 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851668339692 2.544358969716 -3.202300477418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851668339692 2.544358969716 -3.202300477418 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851516333570 -2.543718382549 -3.202894363215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.851516333570 -2.543718382549 -3.202894363215 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -5.397542472376 -0.000440878667 2.395117176228 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -5.397542472376 -0.000440878667 2.395117176228 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396185672077 -2.161962483577 -0.157078348469 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.396185672077 -2.161962483577 -0.157078348469 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.396185672077 -2.161962483577 -0.157078348469 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396185672077 -2.161962483577 -0.157078348469 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396203283314 2.161851744411 -0.156441690817 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.396203283314 2.161851744411 -0.156441690817 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.396203283314 2.161851744411 -0.156441690817 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396203283314 2.161851744411 -0.156441690817 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1433908186 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\endo_TS_opt_B3blah_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586535 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.73D-13 9.25D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81300 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84912 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01133 Alpha virt. eigenvalues -- 1.05343 1.07615 1.12039 1.12969 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56392 1.58415 Alpha virt. eigenvalues -- 1.62898 1.64405 1.67980 1.73245 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89862 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01546 2.02323 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18118 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27828 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55038 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01183 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00088 0.00041 0.00056 0.00021 -0.00042 7 3PX 0.00010 -0.00003 -0.00004 -0.00015 0.00041 8 3PY -0.00026 0.00012 -0.00012 0.00018 -0.00110 9 3PZ 0.00032 -0.00009 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00002 0.00001 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 18 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 19 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 21 3S 0.00078 -0.00057 0.00056 0.00021 0.00042 22 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 23 3PY -0.00023 0.00017 0.00012 -0.00018 -0.00110 24 3PZ -0.00023 0.00024 -0.00013 -0.00010 0.00054 25 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 26 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 27 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 29 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 30 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00004 -0.00013 0.00008 -0.00040 -0.00093 33 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00047 0.00093 -0.00054 0.00142 0.00418 37 3PX 0.00004 0.00014 0.00018 -0.00077 -0.00117 38 3PY 0.00021 -0.00037 0.00038 -0.00027 -0.00133 39 3PZ -0.00002 -0.00032 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 47 2S -0.00006 0.00012 -0.00005 -0.00009 -0.00007 48 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 49 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 50 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 51 3S 0.00047 -0.00084 0.00003 0.00021 -0.00052 52 3PX -0.00027 0.00039 -0.00022 -0.00031 -0.00031 53 3PY -0.00017 0.00002 -0.00017 0.00004 0.00019 54 3PZ 0.00005 -0.00017 0.00006 -0.00028 -0.00052 55 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 56 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 57 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 58 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 59 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 62 2S 0.00013 0.00000 -0.00005 -0.00009 0.00007 63 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 65 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 66 3S -0.00096 0.00001 0.00003 0.00021 0.00052 67 3PX 0.00047 -0.00005 -0.00022 -0.00031 0.00031 68 3PY -0.00010 0.00014 0.00017 -0.00004 0.00019 69 3PZ -0.00017 -0.00003 0.00006 -0.00029 0.00052 70 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 71 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 72 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 73 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 74 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 75 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 76 6 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 77 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 78 2PX -0.00004 -0.00002 -0.00004 0.00006 -0.00005 79 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 80 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 81 3S 0.00104 0.00003 -0.00054 0.00143 -0.00417 82 3PX 0.00011 0.00010 0.00018 -0.00077 0.00116 83 3PY 0.00042 -0.00001 -0.00038 0.00028 -0.00133 84 3PZ -0.00027 -0.00017 -0.00029 -0.00005 -0.00027 85 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 86 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 88 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 89 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 90 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 91 7 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 92 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 93 8 H 1S -0.00002 0.00003 -0.00003 0.00005 -0.00002 94 2S 0.00004 -0.00005 -0.00005 -0.00014 -0.00013 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 96 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 97 10 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 98 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 99 11 H 1S 0.00007 0.00000 -0.00002 -0.00003 0.00004 100 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S 0.00007 0.00000 -0.00012 -0.00010 0.00006 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 104 2S -0.00009 0.00003 0.00011 0.00031 -0.00036 105 14 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 106 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00019 0.00031 0.04865 -0.00053 0.00000 109 2PX 0.00014 0.00023 0.00093 0.00014 0.00000 110 2PY -0.00038 0.00022 0.00000 0.00000 -0.00006 111 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 112 3S -0.00141 -0.00238 -0.01346 0.00269 0.00000 113 3PX -0.00042 -0.00070 -0.00021 0.00125 0.00000 114 3PY 0.00102 -0.00060 0.00000 0.00000 -0.00003 115 3PZ 0.00006 0.00009 0.00041 -0.00116 0.00000 116 4XX 0.00008 0.00013 -0.00874 0.00018 0.00000 117 4YY 0.00019 0.00032 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00002 -0.00880 -0.00009 0.00000 119 4XY -0.00016 0.00010 0.00000 0.00000 0.00004 120 4XZ -0.00003 -0.00005 -0.00006 -0.00017 0.00000 121 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 122 16 C 1S -0.00001 0.00000 -0.00012 0.70106 0.70334 123 2S -0.00001 0.00029 -0.00037 0.03455 0.03567 124 2PX 0.00011 -0.00023 -0.00006 -0.00042 -0.00032 125 2PY -0.00001 0.00015 0.00013 0.00028 -0.00007 126 2PZ -0.00008 0.00021 0.00003 0.00052 0.00061 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-0.00639 0.00610 147 4YY 0.00012 -0.00008 -0.00003 -0.00644 0.00589 148 4ZZ 0.00005 -0.00004 -0.00006 -0.00635 0.00606 149 4XY 0.00006 0.00004 -0.00004 0.00009 0.00004 150 4XZ -0.00007 0.00000 -0.00017 -0.00020 0.00020 151 4YZ -0.00006 -0.00005 -0.00001 0.00008 -0.00001 152 18 H 1S 0.00007 0.00011 -0.00010 -0.00021 0.00000 153 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 154 19 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 155 2S 0.00009 0.00003 0.00031 0.00163 0.00089 156 20 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 157 2S -0.00002 0.00010 0.00031 0.00163 -0.00088 158 21 H 1S 0.00009 0.00014 -0.00017 -0.00001 0.00000 159 2S 0.00007 0.00012 0.00248 0.00023 0.00000 160 22 O 1S 0.96189 0.24544 -0.00006 -0.00003 0.00013 161 2S 0.02493 0.00644 0.00005 0.00011 0.00031 162 2PX 0.00012 0.00002 0.00010 -0.00010 0.00007 163 2PY 0.00085 0.00019 0.00000 0.00004 0.00003 164 2PZ -0.00030 -0.00008 -0.00005 0.00003 -0.00003 165 3S 0.01281 0.00300 0.00094 -0.00008 -0.00324 166 3PX 0.00031 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2PZ 0.64392 142 3S 0.48906 143 3PX 0.27376 144 3PY 0.17606 145 3PZ 0.24778 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01212 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54065 153 2S 0.33335 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54104 159 2S 0.30637 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90460 163 2PY 0.96627 164 2PZ 1.04403 165 3S 1.01129 166 3PX 0.48630 167 3PY 0.56110 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90459 178 2PY 0.96624 179 2PZ 1.04403 180 3S 1.01133 181 3PX 0.48632 182 3PY 0.56110 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00463 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863718 0.513833 -0.040448 -0.030119 -0.024798 0.567574 2 C 0.513833 4.863733 0.567564 -0.024795 -0.030115 -0.040456 3 C -0.040448 0.567564 4.996759 0.371237 -0.035092 -0.023077 4 C -0.030119 -0.024795 0.371237 5.075101 0.329145 -0.035089 5 C -0.024798 -0.030115 -0.035092 0.329145 5.075064 0.371242 6 C 0.567574 -0.040456 -0.023077 -0.035089 0.371242 4.996728 7 H 0.366954 -0.050069 0.005862 -0.000116 0.005622 -0.049077 8 H -0.050069 0.366954 -0.049075 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038389 0.361728 -0.053192 0.005215 0.000197 10 H 0.000899 0.003489 -0.037715 0.356905 -0.028744 0.001628 11 H 0.003490 0.000899 0.001630 -0.028744 0.356914 -0.037701 12 H -0.038391 0.007059 0.000197 0.005215 -0.053192 0.361729 13 H -0.005809 0.001828 0.002204 -0.035156 0.368648 -0.034296 14 H 0.001826 -0.005804 -0.034284 0.368641 -0.035151 0.002206 15 C 0.002093 0.002094 0.001062 0.000003 0.000003 0.001062 16 C -0.027133 -0.014287 0.108681 -0.016338 -0.008675 -0.005091 17 C -0.014267 -0.027139 -0.005100 -0.008677 -0.016321 0.108652 18 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 19 H 0.001155 -0.000241 -0.025396 -0.002069 0.000177 0.001566 20 H -0.000242 0.001155 0.001567 0.000177 -0.002063 -0.025377 21 H -0.000026 -0.000027 0.000223 -0.000003 -0.000003 0.000223 22 O 0.001624 0.002495 -0.000063 0.000172 0.000367 -0.020432 23 O 0.002494 0.001625 -0.020446 0.000367 0.000172 -0.000063 7 8 9 10 11 12 1 C 0.366954 -0.050069 0.007059 0.000899 0.003490 -0.038391 2 C -0.050069 0.366954 -0.038389 0.003489 0.000899 0.007059 3 C 0.005862 -0.049075 0.361728 -0.037715 0.001630 0.000197 4 C -0.000116 0.005622 -0.053192 0.356905 -0.028744 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028744 0.356914 -0.053192 6 C -0.049077 0.005863 0.000197 0.001628 -0.037701 0.361729 7 H 0.612031 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612028 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610153 -0.001210 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001210 0.625258 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625230 -0.001213 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001213 0.610153 13 H -0.000064 -0.000002 -0.000109 0.004712 -0.043448 -0.000541 14 H -0.000002 -0.000064 -0.000543 -0.043450 0.004710 -0.000109 15 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 16 C 0.000247 0.000046 -0.008928 -0.005291 0.000463 0.000944 17 C 0.000047 0.000247 0.000945 0.000464 -0.005285 -0.008921 18 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 19 H 0.000012 -0.000105 0.000006 0.007918 -0.000510 -0.000045 20 H -0.000105 0.000012 -0.000045 -0.000511 0.007907 0.000007 21 H 0.000087 0.000087 0.000003 -0.000001 -0.000001 0.000003 22 O 0.000454 -0.000013 -0.000014 -0.000004 0.000142 0.000694 23 O -0.000013 0.000455 0.000694 0.000142 -0.000004 -0.000014 13 14 15 16 17 18 1 C -0.005809 0.001826 0.002093 -0.027133 -0.014267 0.000173 2 C 0.001828 -0.005804 0.002094 -0.014287 -0.027139 0.000173 3 C 0.002204 -0.034284 0.001062 0.108681 -0.005100 -0.000104 4 C -0.035156 0.368641 0.000003 -0.016338 -0.008677 0.000003 5 C 0.368648 -0.035151 0.000003 -0.008675 -0.016321 0.000003 6 C -0.034296 0.002206 0.001062 -0.005091 0.108652 -0.000104 7 H -0.000064 -0.000002 0.000109 0.000247 0.000047 0.000002 8 H -0.000002 -0.000064 0.000109 0.000046 0.000247 0.000002 9 H -0.000109 -0.000543 -0.000074 -0.008928 0.000945 0.000000 10 H 0.004712 -0.043450 -0.000011 -0.005291 0.000464 0.000001 11 H -0.043448 0.004710 -0.000011 0.000463 -0.005285 0.000001 12 H -0.000541 -0.000109 -0.000074 0.000944 -0.008921 0.000000 13 H 0.601470 -0.010679 0.000000 0.000388 0.002105 0.000000 14 H -0.010679 0.601468 0.000000 0.002107 0.000388 0.000000 15 C 0.000000 0.000000 4.653413 -0.062514 -0.062518 0.344918 16 C 0.000388 0.002107 -0.062514 4.925874 0.511385 0.005053 17 C 0.002105 0.000388 -0.062518 0.511385 4.925820 0.005054 18 H 0.000000 0.000000 0.344918 0.005053 0.005054 0.685979 19 H 0.000014 -0.000275 0.005511 0.363405 -0.045553 0.000722 20 H -0.000275 0.000014 0.005511 -0.045552 0.363414 0.000722 21 H 0.000000 0.000000 0.370049 0.005087 0.005087 -0.067636 22 O -0.000024 -0.000001 0.265682 -0.040902 0.232658 -0.050486 23 O -0.000001 -0.000024 0.265664 0.232636 -0.040899 -0.050476 19 20 21 22 23 1 C 0.001155 -0.000242 -0.000026 0.001624 0.002494 2 C -0.000241 0.001155 -0.000027 0.002495 0.001625 3 C -0.025396 0.001567 0.000223 -0.000063 -0.020446 4 C -0.002069 0.000177 -0.000003 0.000172 0.000367 5 C 0.000177 -0.002063 -0.000003 0.000367 0.000172 6 C 0.001566 -0.025377 0.000223 -0.020432 -0.000063 7 H 0.000012 -0.000105 0.000087 0.000454 -0.000013 8 H -0.000105 0.000012 0.000087 -0.000013 0.000455 9 H 0.000006 -0.000045 0.000003 -0.000014 0.000694 10 H 0.007918 -0.000511 -0.000001 -0.000004 0.000142 11 H -0.000510 0.007907 -0.000001 0.000142 -0.000004 12 H -0.000045 0.000007 0.000003 0.000694 -0.000014 13 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 14 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 15 C 0.005511 0.005511 0.370049 0.265682 0.265664 16 C 0.363405 -0.045552 0.005087 -0.040902 0.232636 17 C -0.045553 0.363414 0.005087 0.232658 -0.040899 18 H 0.000722 0.000722 -0.067636 -0.050486 -0.050476 19 H 0.566967 -0.000241 -0.000316 0.002095 -0.034865 20 H -0.000241 0.566946 -0.000316 -0.034868 0.002095 21 H -0.000316 -0.000316 0.603035 -0.034072 -0.034072 22 O 0.002095 -0.034868 -0.034072 8.198842 -0.046026 23 O -0.034865 0.002095 -0.034072 -0.046026 8.198913 Mulliken charges: 1 1 C -0.101591 2 C -0.101578 3 C -0.147912 4 C -0.278290 5 C -0.278304 6 C -0.147908 7 H 0.123302 8 H 0.123302 9 H 0.124730 10 H 0.127341 11 H 0.127351 12 H 0.124723 13 H 0.149033 14 H 0.149026 15 C 0.207917 16 C 0.078397 17 C 0.078414 18 H 0.126003 19 H 0.160067 20 H 0.160068 21 H 0.152586 22 O -0.478319 23 O -0.478355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021710 2 C 0.021724 3 C -0.023182 4 C -0.001923 5 C -0.001920 6 C -0.023184 15 C 0.486505 16 C 0.238464 17 C 0.238482 22 O -0.478319 23 O -0.478355 APT charges: 1 1 C -0.068029 2 C -0.068067 3 C 0.096362 4 C 0.094289 5 C 0.094278 6 C 0.096358 7 H 0.007987 8 H 0.007992 9 H -0.023340 10 H -0.045916 11 H -0.045905 12 H -0.023347 13 H -0.051914 14 H -0.051909 15 C 0.812960 16 C 0.311504 17 C 0.311542 18 H -0.128405 19 H 0.010275 20 H 0.010278 21 H -0.052722 22 O -0.647162 23 O -0.647110 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060042 2 C -0.060075 3 C 0.073023 4 C -0.003537 5 C -0.003541 6 C 0.073011 15 C 0.631833 16 C 0.321779 17 C 0.321820 22 O -0.647162 23 O -0.647110 Electronic spatial extent (au): = 1485.1895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5566 YY= -66.3028 ZZ= -62.1438 XY= 0.0005 XZ= -2.8234 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3017 ZZ= 1.8573 XY= 0.0005 XZ= -2.8234 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7736 YYY= 0.0007 ZZZ= -0.9004 XYY= 4.0795 XXY= -0.0019 XXZ= 0.4490 XZZ= -11.0200 YZZ= -0.0018 YYZ= -2.8064 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9264 YYYY= -453.5164 ZZZZ= -374.8143 XXXY= 0.0089 XXXZ= -18.8656 YYYX= -0.0012 YYYZ= 0.0001 ZZZX= -10.3957 ZZZY= 0.0042 XXYY= -281.2283 XXZZ= -255.2308 YYZZ= -134.4997 XXYZ= -0.0025 YYXZ= -1.1854 ZZXY= -0.0002 N-N= 6.491433908186D+02 E-N=-2.463394590166D+03 KE= 4.958692579030D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026257 2 O -19.168139 29.026363 3 O -10.286018 15.888299 4 O -10.237376 15.880866 5 O -10.236769 15.892190 6 O -10.185786 15.881676 7 O -10.185616 15.887771 8 O -10.185000 15.891239 9 O -10.184984 15.885176 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102109 2.290454 13 O -1.006398 2.783781 14 O -0.830584 1.393775 15 O -0.761094 1.732924 16 O -0.735994 1.473515 17 O -0.729961 1.511909 18 O -0.641460 1.871417 19 O -0.607844 1.695394 20 O -0.606734 1.506469 21 O -0.585296 1.405904 22 O -0.528806 1.344206 23 O -0.500671 1.235708 24 O -0.494695 0.988501 25 O -0.470844 1.372463 26 O -0.453092 1.129620 27 O -0.451444 1.558090 28 O -0.439885 1.455840 29 O -0.408475 1.373777 30 O -0.397521 1.222886 31 O -0.388482 1.335012 32 O -0.379524 1.738354 33 O -0.362686 1.577740 34 O -0.351211 2.029590 35 O -0.345823 1.372080 36 O -0.328483 2.079963 37 O -0.322521 1.475189 38 O -0.317249 1.376131 39 O -0.274648 1.485760 40 O -0.196485 1.364426 41 O -0.190525 1.731210 42 V -0.004623 1.485910 43 V 0.015429 1.609507 44 V 0.081002 0.915255 45 V 0.109306 1.687687 46 V 0.112674 1.183826 47 V 0.119660 0.934106 48 V 0.130575 1.027774 49 V 0.133830 1.168419 50 V 0.145674 1.769732 51 V 0.154503 1.476393 52 V 0.169648 1.340578 53 V 0.171645 1.166286 54 V 0.175194 1.480359 55 V 0.180017 1.673728 56 V 0.197234 1.280043 57 V 0.202999 1.210231 58 V 0.212519 2.247484 59 V 0.242896 1.377370 60 V 0.243183 1.426382 61 V 0.247892 1.298400 62 V 0.305768 1.659875 63 V 0.317432 1.461578 64 V 0.328661 1.784613 65 V 0.375847 2.420404 66 V 0.435524 1.974847 67 V 0.470782 1.836087 68 V 0.482679 1.849469 69 V 0.487324 1.723625 70 V 0.505739 1.943824 71 V 0.530411 2.088150 72 V 0.534109 2.109607 73 V 0.546825 2.682780 74 V 0.570172 2.010539 75 V 0.573646 2.105234 76 V 0.582493 1.893002 77 V 0.582917 2.333022 78 V 0.605968 2.037512 79 V 0.626453 1.941507 80 V 0.646686 2.544735 81 V 0.651716 2.585711 82 V 0.680281 2.396429 83 V 0.691766 2.207344 84 V 0.725480 2.419996 85 V 0.738151 2.502920 86 V 0.747065 2.102191 87 V 0.763053 2.595483 88 V 0.804861 2.689981 89 V 0.813004 2.493148 90 V 0.824744 2.636413 91 V 0.835673 2.550307 92 V 0.847826 2.544006 93 V 0.849115 2.717497 94 V 0.859135 2.467480 95 V 0.866605 2.758917 96 V 0.882318 2.477241 97 V 0.888053 2.763374 98 V 0.891083 2.716592 99 V 0.897256 2.420993 100 V 0.904022 2.640291 101 V 0.919492 2.645938 102 V 0.950564 2.581729 103 V 0.962271 2.723162 104 V 0.973374 2.502447 105 V 0.985598 2.702378 106 V 1.011334 2.626517 107 V 1.053429 2.444074 108 V 1.076146 2.863351 109 V 1.120392 2.670402 110 V 1.129687 2.448607 111 V 1.140313 2.491352 112 V 1.148125 2.912380 113 V 1.199600 2.731476 114 V 1.202988 2.410050 115 V 1.251525 2.443008 116 V 1.289951 2.615158 117 V 1.314298 3.087782 118 V 1.329333 2.513735 119 V 1.399906 2.550934 120 V 1.415034 2.593760 121 V 1.441389 2.613861 122 V 1.462965 2.614737 123 V 1.486720 2.665772 124 V 1.533129 2.751250 125 V 1.563916 2.815413 126 V 1.584148 2.784710 127 V 1.628983 2.826444 128 V 1.644047 2.794698 129 V 1.679802 2.874981 130 V 1.732450 2.883965 131 V 1.746845 2.873355 132 V 1.759791 3.108725 133 V 1.792181 3.008124 134 V 1.857993 3.081149 135 V 1.870871 3.167658 136 V 1.893840 3.375149 137 V 1.898625 3.265932 138 V 1.944161 3.272808 139 V 1.961289 3.454038 140 V 1.963136 3.440132 141 V 1.988867 3.731140 142 V 2.013190 3.677459 143 V 2.015465 3.676522 144 V 2.023225 3.500481 145 V 2.059293 3.569034 146 V 2.077820 3.498443 147 V 2.098778 3.469625 148 V 2.113552 3.535497 149 V 2.181178 3.674562 150 V 2.183669 3.631443 151 V 2.237858 3.551331 152 V 2.261896 3.625810 153 V 2.278278 3.581102 154 V 2.279633 3.533985 155 V 2.316284 3.724505 156 V 2.318617 3.591502 157 V 2.372401 3.754118 158 V 2.414594 3.847210 159 V 2.448610 3.809434 160 V 2.459891 3.794895 161 V 2.464054 3.874348 162 V 2.482317 3.840120 163 V 2.510885 4.035231 164 V 2.550376 3.953488 165 V 2.590759 4.382764 166 V 2.633651 4.414833 167 V 2.648750 4.252936 168 V 2.674128 4.230532 169 V 2.691907 4.389541 170 V 2.701525 4.314768 171 V 2.754781 4.306925 172 V 2.767546 4.287492 173 V 2.803454 4.638575 174 V 2.888698 4.501862 175 V 2.896774 4.660128 176 V 2.943394 4.756901 177 V 3.132754 4.935525 178 V 3.137583 4.878351 179 V 4.011828 10.923745 180 V 4.124330 10.774154 181 V 4.127727 10.127336 182 V 4.223105 10.317859 183 V 4.288378 10.231866 184 V 4.360763 10.435634 185 V 4.379900 10.329700 186 V 4.448621 10.394599 187 V 4.509000 10.502713 188 V 4.603250 10.567458 189 V 4.870948 11.529636 Total kinetic energy from orbitals= 4.958692579030D+02 Exact polarizability: 113.357 -0.001 96.187 1.771 0.000 95.221 Approx polarizability: 162.476 -0.002 175.999 16.890 0.004 166.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.8920 -6.4379 -4.6389 -4.5125 0.0007 0.0011 Low frequencies --- 0.0012 65.8931 111.2556 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1834837 6.7638789 5.4438596 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.8920 65.8824 111.2549 Red. masses -- 7.0569 3.4202 2.2881 Frc consts -- 1.1281 0.0087 0.0167 IR Inten -- 0.5108 0.3414 1.2842 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 5 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 6 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 7 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 8 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 9 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 10 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 11 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 14 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 15 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 16 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 18 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 19 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 21 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 22 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8476 162.6165 167.6985 Red. masses -- 4.4025 2.6035 4.6538 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0368 1.0877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 3 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 5 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 6 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 7 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 8 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 9 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 10 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.19 0.00 -0.01 11 1 -0.22 0.16 -0.11 -0.41 0.13 -0.09 -0.18 0.00 -0.01 12 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 1 -0.20 -0.18 -0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 14 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.15 15 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 17 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 18 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 19 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 20 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 22 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 23 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 7 8 9 A A A Frequencies -- 232.5534 264.5665 391.1505 Red. masses -- 4.1719 4.1077 3.2720 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0749 0.7802 3.5604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 2 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 4 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 5 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 6 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 7 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 8 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 9 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 10 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 11 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 13 1 0.02 0.21 0.29 0.18 -0.01 0.28 -0.05 0.02 0.30 14 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 17 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 19 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 20 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 21 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 22 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 23 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 10 11 12 A A A Frequencies -- 527.5327 549.2839 582.5828 Red. masses -- 3.2820 5.4811 3.8363 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0246 0.0083 1.1316 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 0.12 0.03 0.03 2 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 -0.12 0.03 -0.02 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 0.07 0.03 0.04 4 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 5 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 6 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 -0.07 0.03 -0.04 7 1 0.52 -0.08 0.21 0.04 0.02 -0.31 0.28 0.00 0.09 8 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 -0.28 0.01 -0.09 9 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 10 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 11 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 13 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 14 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 15 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 16 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 17 6 0.12 0.01 0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 18 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 19 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 20 1 0.05 0.05 0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 21 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 22 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 23 8 0.03 0.01 0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 13 14 15 A A A Frequencies -- 597.3778 700.9885 744.6147 Red. masses -- 5.4914 1.1696 6.5781 Frc consts -- 1.1546 0.3386 2.1489 IR Inten -- 2.4049 19.8486 1.5322 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 2 6 0.07 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 3 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 5 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 6 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 7 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 8 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 9 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 10 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 11 1 0.09 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 12 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 13 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 14 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 16 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 17 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 18 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 19 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 20 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 21 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 22 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 23 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1926 817.5802 818.3739 Red. masses -- 1.1467 1.6034 1.5532 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4345 0.9369 26.6190 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 0.04 -0.08 -0.01 0.00 0.03 2 6 0.04 0.00 0.02 0.07 0.04 0.08 0.01 0.00 -0.03 3 6 0.01 0.04 0.01 0.03 -0.06 0.02 -0.01 0.00 -0.01 4 6 0.02 0.02 0.03 0.06 0.02 0.00 -0.04 0.00 0.01 5 6 0.02 -0.02 0.03 -0.06 0.02 0.00 0.04 0.00 -0.01 6 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 0.01 0.00 0.01 7 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 -0.13 0.05 0.00 8 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 0.13 0.05 0.00 9 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 -0.02 0.00 -0.02 10 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 0.06 0.02 0.00 11 1 -0.19 0.10 0.02 0.10 0.02 -0.04 -0.06 0.02 0.00 12 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 0.02 0.00 0.02 13 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 0.07 0.02 -0.11 14 1 0.05 0.10 -0.20 0.10 0.01 -0.15 -0.07 0.02 0.11 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 0.01 0.02 0.00 -0.02 -0.04 0.01 -0.12 -0.07 0.03 17 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 0.12 -0.07 -0.03 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 1 -0.38 -0.18 -0.33 0.01 -0.02 0.04 0.40 0.20 0.48 20 1 -0.38 0.18 -0.34 -0.01 -0.02 -0.04 -0.40 0.20 -0.48 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 22 8 0.00 -0.01 0.00 0.03 0.04 -0.02 -0.01 0.03 0.01 23 8 0.00 0.01 0.00 -0.03 0.04 0.02 0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 837.5965 849.3902 866.8065 Red. masses -- 1.9908 1.6201 3.8475 Frc consts -- 0.8229 0.6887 1.7032 IR Inten -- 0.6362 1.7944 11.9642 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 3 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 5 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 6 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 7 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 8 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 9 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 10 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 11 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 12 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 14 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 18 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 19 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 20 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8631 961.4594 961.7327 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7053 0.9599 IR Inten -- 0.6574 0.1783 0.7976 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.13 -0.04 0.03 2 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 4 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 5 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 6 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 7 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 0.54 -0.12 0.32 8 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 -0.53 -0.12 -0.32 9 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.10 10 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 11 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 12 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.12 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 14 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.08 0.11 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 18 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 19 1 0.05 0.03 0.06 0.08 0.16 0.12 -0.04 -0.01 0.01 20 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1247 1008.1343 1016.8862 Red. masses -- 3.5434 1.7772 5.8225 Frc consts -- 1.9729 1.0642 3.5473 IR Inten -- 62.0313 6.3553 2.3013 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 2 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 3 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 4 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 5 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 6 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 7 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 8 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 9 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 10 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 11 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 12 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 13 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 14 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 15 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 16 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 17 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 18 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 19 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 20 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 21 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 22 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 23 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9473 1051.8533 1072.3326 Red. masses -- 2.8538 2.0157 1.8905 Frc consts -- 1.7663 1.3140 1.2808 IR Inten -- 4.6119 5.3945 82.6366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.13 -0.04 -0.02 0.05 -0.01 0.03 -0.01 2 6 -0.01 0.12 0.13 0.04 -0.02 -0.05 -0.01 -0.03 -0.01 3 6 -0.04 0.14 -0.04 -0.08 0.04 -0.04 0.04 0.01 0.01 4 6 0.03 -0.15 -0.05 0.10 -0.01 0.14 -0.01 -0.01 0.01 5 6 0.03 0.15 -0.05 -0.10 -0.01 -0.14 -0.01 0.01 0.01 6 6 -0.04 -0.14 -0.04 0.08 0.04 0.04 0.04 -0.01 0.01 7 1 -0.17 -0.11 0.07 -0.06 -0.02 0.04 0.03 0.10 0.05 8 1 -0.17 0.11 0.07 0.06 -0.02 -0.04 0.03 -0.10 0.05 9 1 0.19 0.16 -0.33 0.12 0.07 0.08 -0.13 -0.02 -0.06 10 1 0.18 -0.30 -0.14 -0.40 -0.13 0.19 -0.02 0.05 0.04 11 1 0.18 0.30 -0.14 0.40 -0.13 -0.19 -0.02 -0.05 0.04 12 1 0.19 -0.16 -0.33 -0.12 0.07 -0.08 -0.13 0.02 -0.06 13 1 0.04 0.18 -0.05 -0.21 0.05 0.40 0.05 0.14 -0.04 14 1 0.04 -0.18 -0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 15 6 -0.03 0.00 0.02 0.00 -0.01 0.00 0.14 0.00 -0.01 16 6 0.02 0.02 -0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 17 6 0.02 -0.02 -0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 18 1 -0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 -0.11 19 1 0.05 0.10 0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 20 1 0.05 -0.10 0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 21 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 22 8 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 23 8 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.1777 1111.3728 1163.9743 Red. masses -- 3.0189 1.7462 1.5058 Frc consts -- 2.0753 1.2708 1.2020 IR Inten -- 1.4128 4.7896 9.4610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 4 6 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.03 0.11 -0.04 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 7 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 8 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 9 1 -0.02 0.01 0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 10 1 -0.03 -0.03 0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 11 1 0.03 -0.03 -0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 12 1 0.02 0.01 -0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 13 1 -0.01 0.03 0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 14 1 0.01 0.03 -0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 15 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 17 6 -0.13 0.00 0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 18 1 0.00 -0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 19 1 0.60 0.07 0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 20 1 -0.60 0.07 -0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 21 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 22 8 0.12 -0.05 -0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 23 8 -0.12 -0.05 0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6557 1191.3297 1198.8282 Red. masses -- 1.1796 1.1627 1.9760 Frc consts -- 0.9803 0.9723 1.6732 IR Inten -- 65.5036 0.0072 235.3796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 2 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 4 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 7 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 8 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 9 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 10 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 11 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 12 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 13 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 14 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 15 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 17 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 18 1 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 19 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 20 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.37 0.35 -0.20 21 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 22 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 37 38 39 A A A Frequencies -- 1212.5989 1233.9269 1290.5952 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3219 4.8159 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 6 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 7 1 0.00 0.01 0.00 0.02 -0.17 -0.09 -0.01 -0.02 -0.01 8 1 0.00 0.01 0.00 0.02 0.17 -0.09 0.01 -0.02 0.01 9 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 0.01 -0.01 10 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 11 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.42 -0.14 12 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 0.01 0.01 13 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.48 0.15 14 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.48 -0.15 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 17 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 18 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 19 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 20 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 0.03 0.06 -0.04 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0032 1324.0221 1370.2923 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5257 9.8526 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 5 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 6 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 7 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 8 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 9 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 10 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 11 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 12 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 14 1 -0.02 0.07 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 20 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1426 1459.6207 1461.2499 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7880 5.4386 58.7322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 3 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.06 0.06 -0.05 4 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 5 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 6 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 7 1 -0.06 0.40 0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 8 1 0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 9 1 0.15 0.05 -0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 10 1 -0.11 0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 11 1 0.11 0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 12 1 -0.15 0.05 0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 13 1 0.06 0.18 -0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 14 1 -0.06 0.18 0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 16 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 18 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 19 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 20 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 21 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 22 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 23 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5653 1518.1589 1539.0043 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6906 0.8050 9.8817 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 2 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 3 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 4 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 5 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 6 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 7 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 8 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 9 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 10 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 11 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 12 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 13 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 14 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 19 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 20 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9706 1573.4492 1613.1558 Red. masses -- 2.6878 1.2359 3.8026 Frc consts -- 3.8983 1.8028 5.8303 IR Inten -- 18.6476 1.1788 1.7838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.22 2 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 3 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 4 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 5 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 6 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 7 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 8 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 9 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 10 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 11 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 13 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 14 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 15 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 17 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 18 1 -0.23 0.00 0.36 -0.38 0.00 0.57 0.00 0.00 0.00 19 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 20 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 21 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6825 3016.5026 3032.3295 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6955 36.2150 76.4726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 5 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.43 11 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.50 -0.17 0.15 14 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.48 0.16 0.14 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4198 3058.2855 3111.5347 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2506 IR Inten -- 3.7465 54.7718 40.9641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 11 1 -0.11 -0.21 -0.55 0.10 0.19 0.49 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 14 1 0.37 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3569 3163.3342 3182.8096 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0049 2.4060 29.6832 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 7 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 8 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 9 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 11 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 12 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6413 3240.2306 3259.6134 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2832 0.3588 8.2290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 -0.43 0.52 0.20 0.44 -0.51 20 1 0.00 0.00 0.00 0.21 -0.43 -0.51 0.20 -0.44 -0.51 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.876171806.494561946.00716 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 -0.00003 Z 0.02683 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95344 0.99903 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.9 (Joules/Mol) 121.38788 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.07 189.70 233.97 241.28 (Kelvin) 334.59 380.65 562.78 759.00 790.30 838.21 859.49 1008.56 1071.33 1123.96 1176.31 1177.46 1205.11 1222.08 1247.14 1332.11 1383.32 1383.72 1398.67 1450.48 1463.07 1474.67 1513.38 1542.85 1554.13 1599.02 1674.70 1708.77 1714.06 1724.84 1744.66 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.07 2102.41 2134.52 2184.29 2214.28 2257.40 2263.84 2320.97 4268.39 4340.07 4362.84 4364.41 4400.19 4476.80 4547.04 4551.33 4579.35 4602.13 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158439 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.630 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.098 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.247 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132873D-72 -72.876563 -167.804488 Total V=0 0.126260D+17 16.101266 37.074535 Vib (Bot) 0.279392D-86 -86.553786 -199.297458 Vib (Bot) 1 0.313217D+01 0.495845 1.141725 Vib (Bot) 2 0.184043D+01 0.264919 0.609999 Vib (Bot) 3 0.154550D+01 0.189069 0.435347 Vib (Bot) 4 0.124220D+01 0.094191 0.216882 Vib (Bot) 5 0.120261D+01 0.080126 0.184497 Vib (Bot) 6 0.845988D+00 -0.072636 -0.167250 Vib (Bot) 7 0.732490D+00 -0.135198 -0.311305 Vib (Bot) 8 0.458604D+00 -0.338562 -0.779568 Vib (Bot) 9 0.303860D+00 -0.517326 -1.191187 Vib (Bot) 10 0.285900D+00 -0.543785 -1.252112 Vib (Bot) 11 0.260886D+00 -0.583549 -1.343671 Vib (Bot) 12 0.250633D+00 -0.600962 -1.383767 Vib (V=0) 0.265487D+03 2.424043 5.581565 Vib (V=0) 1 0.367182D+01 0.564882 1.300689 Vib (V=0) 2 0.240714D+01 0.381501 0.878439 Vib (V=0) 3 0.212437D+01 0.327230 0.753474 Vib (V=0) 4 0.183905D+01 0.264593 0.609249 Vib (V=0) 5 0.180241D+01 0.255854 0.589126 Vib (V=0) 6 0.148270D+01 0.171053 0.393864 Vib (V=0) 7 0.138687D+01 0.142036 0.327051 Vib (V=0) 8 0.117847D+01 0.071317 0.164215 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031799 0.073221 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645125D+06 5.809644 13.377199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001369 -0.000000297 -0.000002550 2 6 0.000000561 0.000000676 0.000000550 3 6 0.000003178 0.000001165 0.000000672 4 6 -0.000000643 0.000000125 -0.000001796 5 6 -0.000001413 0.000000343 -0.000001074 6 6 0.000000060 -0.000000515 0.000003160 7 1 0.000000954 0.000000047 -0.000000170 8 1 0.000000902 -0.000000281 -0.000000290 9 1 0.000001035 0.000000201 0.000000625 10 1 -0.000000143 0.000000177 -0.000001122 11 1 -0.000001988 0.000000607 -0.000001005 12 1 0.000000162 -0.000000089 -0.000000275 13 1 -0.000000350 -0.000000691 -0.000002452 14 1 -0.000000313 -0.000000257 -0.000000770 15 6 0.000005016 0.000022493 -0.000000758 16 6 -0.000008856 0.000001984 -0.000000528 17 6 -0.000005193 0.000002799 0.000002872 18 1 -0.000000489 0.000005062 0.000003114 19 1 -0.000000924 0.000000035 0.000000070 20 1 -0.000000301 0.000001112 0.000000335 21 1 0.000002441 -0.000002950 0.000002245 22 8 0.000012876 -0.000017223 0.000001968 23 8 -0.000005201 -0.000014522 -0.000002821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022493 RMS 0.000004636 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015407 RMS 0.000002277 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40581 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56947 -0.56941 0.17308 -0.17306 -0.15257 D82 D11 D5 D17 D44 1 0.15253 -0.12041 0.12039 0.11465 -0.11462 Angle between quadratic step and forces= 77.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018567 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R2 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34808 0.00000 0.00000 0.00024 0.00024 4.34833 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34868 0.00000 0.00000 -0.00036 -0.00036 4.34832 R17 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R18 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R19 2.68433 0.00001 0.00000 0.00007 0.00007 2.68440 R20 2.68445 -0.00002 0.00000 -0.00005 -0.00005 2.68440 R21 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A8 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A10 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A11 1.64392 0.00000 0.00000 0.00002 0.00002 1.64394 A12 1.73621 0.00000 0.00000 0.00005 0.00005 1.73626 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A15 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A16 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A17 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A18 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A19 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A20 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A21 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A22 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A23 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A26 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A27 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A28 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A29 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A30 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A31 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93005 A32 1.91792 0.00000 0.00000 0.00002 0.00002 1.91795 A33 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A34 1.91225 0.00000 0.00000 -0.00005 -0.00005 1.91220 A35 1.91217 0.00000 0.00000 0.00003 0.00003 1.91220 A36 1.87257 0.00000 0.00000 0.00003 0.00003 1.87260 A37 1.86844 0.00000 0.00000 -0.00006 -0.00006 1.86838 A38 1.54601 0.00000 0.00000 0.00004 0.00004 1.54605 A39 1.78487 0.00000 0.00000 -0.00004 -0.00004 1.78483 A40 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A41 1.90154 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A43 1.86832 0.00000 0.00000 0.00006 0.00006 1.86838 A44 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A45 1.78485 -0.00001 0.00000 -0.00002 -0.00002 1.78483 A46 2.22095 0.00000 0.00000 -0.00006 -0.00006 2.22089 A47 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A48 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A49 1.84719 -0.00001 0.00000 0.00002 0.00002 1.84721 A50 1.84715 0.00000 0.00000 0.00006 0.00006 1.84721 D1 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D2 2.89305 0.00000 0.00000 -0.00006 -0.00006 2.89298 D3 -2.89291 0.00000 0.00000 -0.00007 -0.00007 -2.89299 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D6 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D7 -1.15233 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D8 -2.81018 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D9 -0.09516 0.00000 0.00000 -0.00004 -0.00004 -0.09520 D10 1.73974 0.00000 0.00000 -0.00004 -0.00004 1.73970 D11 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D12 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D13 1.15235 0.00000 0.00000 -0.00001 -0.00001 1.15234 D14 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81018 D15 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D16 -1.73965 0.00000 0.00000 -0.00004 -0.00004 -1.73970 D17 0.55032 0.00000 0.00000 0.00016 0.00016 0.55048 D18 2.72525 0.00000 0.00000 0.00018 0.00018 2.72543 D19 -1.55827 0.00000 0.00000 0.00018 0.00018 -1.55809 D20 -3.00549 0.00000 0.00000 0.00015 0.00015 -3.00534 D21 -0.83056 0.00000 0.00000 0.00017 0.00017 -0.83039 D22 1.16911 0.00000 0.00000 0.00017 0.00017 1.16928 D23 -1.21364 0.00000 0.00000 0.00022 0.00022 -1.21342 D24 0.96129 0.00000 0.00000 0.00024 0.00024 0.96153 D25 2.96096 0.00000 0.00000 0.00024 0.00024 2.96120 D26 -0.99656 0.00000 0.00000 0.00005 0.00005 -0.99651 D27 3.03984 0.00000 0.00000 0.00003 0.00003 3.03987 D28 1.00142 0.00000 0.00000 0.00002 0.00002 1.00145 D29 1.12703 0.00000 0.00000 0.00003 0.00003 1.12706 D30 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D31 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D32 -3.11071 0.00000 0.00000 0.00005 0.00005 -3.11066 D33 0.92569 0.00000 0.00000 0.00003 0.00003 0.92572 D34 -1.11272 0.00000 0.00000 0.00003 0.00003 -1.11270 D35 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D36 2.16757 0.00000 0.00000 -0.00026 -0.00026 2.16731 D37 -2.09706 0.00000 0.00000 -0.00026 -0.00026 -2.09732 D38 -2.16707 0.00000 0.00000 -0.00025 -0.00025 -2.16732 D39 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D40 2.01883 0.00000 0.00000 -0.00028 -0.00028 2.01855 D41 2.09757 0.00000 0.00000 -0.00025 -0.00025 2.09732 D42 -2.01827 0.00000 0.00000 -0.00028 -0.00028 -2.01855 D43 0.00028 0.00000 0.00000 -0.00029 -0.00029 0.00000 D44 -0.55063 0.00000 0.00000 0.00015 0.00015 -0.55047 D45 3.00516 0.00000 0.00000 0.00018 0.00018 3.00534 D46 1.21322 0.00000 0.00000 0.00021 0.00021 1.21342 D47 -2.72560 0.00000 0.00000 0.00018 0.00018 -2.72542 D48 0.83018 0.00000 0.00000 0.00021 0.00021 0.83039 D49 -0.96176 0.00000 0.00000 0.00024 0.00024 -0.96153 D50 1.55791 0.00000 0.00000 0.00018 0.00018 1.55809 D51 -1.16949 0.00000 0.00000 0.00021 0.00021 -1.16928 D52 -2.96143 0.00000 0.00000 0.00024 0.00024 -2.96120 D53 0.99645 0.00000 0.00000 0.00006 0.00006 0.99651 D54 -3.03989 0.00000 0.00000 0.00003 0.00003 -3.03987 D55 -1.00147 0.00000 0.00000 0.00003 0.00003 -1.00145 D56 -1.12709 0.00000 0.00000 0.00003 0.00003 -1.12706 D57 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D58 -3.12501 0.00000 0.00000 0.00000 0.00000 -3.12502 D59 3.11061 0.00000 0.00000 0.00005 0.00005 3.11066 D60 -0.92574 0.00000 0.00000 0.00002 0.00002 -0.92572 D61 1.11268 0.00000 0.00000 0.00002 0.00002 1.11270 D62 1.78283 0.00000 0.00000 0.00041 0.00041 1.78325 D63 -2.37642 0.00000 0.00000 0.00038 0.00038 -2.37604 D64 -0.30184 0.00000 0.00000 0.00040 0.00040 -0.30144 D65 -1.78282 0.00000 0.00000 -0.00042 -0.00042 -1.78325 D66 2.37645 0.00000 0.00000 -0.00041 -0.00041 2.37604 D67 0.30183 0.00000 0.00000 -0.00039 -0.00039 0.30144 D68 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D69 -1.77269 0.00000 0.00000 -0.00016 -0.00016 -1.77285 D70 1.91798 0.00000 0.00000 -0.00004 -0.00004 1.91794 D71 1.77289 0.00000 0.00000 -0.00004 -0.00004 1.77285 D72 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D73 -2.59237 0.00000 0.00000 -0.00003 -0.00003 -2.59240 D74 -1.91795 0.00000 0.00000 0.00000 0.00000 -1.91794 D75 2.59250 0.00000 0.00000 -0.00010 -0.00010 2.59239 D76 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D77 -2.16096 0.00000 0.00000 0.00030 0.00030 -2.16065 D78 -0.18739 0.00000 0.00000 0.00022 0.00022 -0.18717 D79 2.47147 0.00000 0.00000 0.00027 0.00027 2.47174 D80 2.16085 0.00000 0.00000 -0.00020 -0.00020 2.16065 D81 0.18743 0.00000 0.00000 -0.00026 -0.00026 0.18717 D82 -2.47160 0.00000 0.00000 -0.00014 -0.00014 -2.47174 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-5.474108D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3009 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3012 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5415 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7618 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1313 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5411 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.762 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1306 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6698 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0004 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3198 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9479 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1895 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4775 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8252 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.164 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0592 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9627 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1845 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3235 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8258 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9632 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1835 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1659 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0566 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.324 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6678 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0014 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3139 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9494 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.1903 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4817 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5844 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.889 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8914 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5638 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5595 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2906 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0538 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5797 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2654 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2464 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9504 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4621 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.0468 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5787 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2645 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2512 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9502 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4625 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8362 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8338 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0057 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7595 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7518 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2854 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1557 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -66.0236 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0112 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4523 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 99.6798 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2873 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1553 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 66.0248 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.013 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4556 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -99.6749 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5308 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1454 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.2821 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.202 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5875 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9851 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.5367 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 55.0778 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.6504 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -57.0985 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 174.1701 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 57.3774 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 64.5743 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -64.157 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 179.0503 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.2303 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 53.0383 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -63.7544 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0127 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.1928 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1527 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1642 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0159 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6704 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1817 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6382 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0162 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5486 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.1829 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 69.5121 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.1655 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5659 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -55.1049 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.2617 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -67.0068 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -169.6776 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 57.0925 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -174.173 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) -57.3802 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -64.5775 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) 64.157 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) -179.0501 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) 178.2247 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) -53.0408 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) 63.7521 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.1488 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.1586 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.2944 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.1481 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.1605 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.2935 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0034 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -101.5674 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) 109.8924 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) 101.5792 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0084 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.5318 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) -109.8902 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.539 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0011 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) -123.8136 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.7368 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.6047 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) 123.8076 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.7391 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -141.6123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C9H12O2|AR3015|14- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.7852461352,-0.7058845331,1.52 91805199|C,0.7852979343,0.7055537739,1.5292599365|C,1.107873868,1.3662 818033,0.358174462|C,2.1155752759,0.7787621055,-0.6079881253|C,2.11570 06267,-0.778899528,-0.6079198372|C,1.107887843,-1.3665080505,0.3580636 59|H,0.3184283393,-1.245533919,2.3493008853|H,0.3185485455,1.245148058 3,2.3494546481|H,0.970488312,2.4452331722,0.3057186882|H,1.9441536953, 1.1716399419,-1.6192117865|H,1.9446241006,-1.1719009554,-1.6191509478| H,0.9704390822,-2.4454432804,0.3054645522|H,3.1129907272,-1.1398420908 ,-0.3209882157|H,3.1128804208,1.139907008,-0.3213732241|C,-2.578855561 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MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 9 minutes 41.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:05:47 2017.