Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11984. 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 08-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxo le2_opt631Gd_opt+freqPM6+631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- diene+dioxole2_opt631Gd_opt+freqPM6+631Gd ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99052 -1.35662 0.29122 H 0.83613 -2.43004 0.18945 C 0.60043 -0.70364 1.45276 H 0.13863 -1.24887 2.2706 C 0.60053 0.70435 1.45245 H 0.13877 1.25001 2.27004 C 0.9908 1.35674 0.29067 H 0.83657 2.43012 0.18834 C 2.0812 0.77101 -0.57443 H 2.01876 1.15656 -1.60883 H 3.0548 1.13651 -0.18269 C 2.08094 -0.77152 -0.57426 H 3.05452 -1.13729 -0.18273 H 2.01804 -1.15733 -1.60853 C -0.62258 0.69969 -0.95585 H -0.29532 1.4143 -1.68664 C -0.62254 -0.69989 -0.95565 H -0.29528 -1.41459 -1.68636 O -1.74919 1.16427 -0.24382 O -1.74917 -1.16433 -0.24354 C -2.40435 0.00003 0.32781 H -2.23863 0.00017 1.41309 H -3.44976 -0.00002 -0.00516 Add virtual bond connecting atoms C15 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5101 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.142 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.408 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.086 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3884 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1421 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5425 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3996 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4114 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4114 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1208 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.5078 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.1072 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 120.0076 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 97.5394 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 95.2419 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.888 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.0413 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.1488 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.1492 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.0401 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.889 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.123 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.0047 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 97.5323 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.5099 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 98.1031 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 95.2503 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 111.0945 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.6429 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8109 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3413 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4141 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2086 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 112.8081 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 107.647 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 111.09 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2107 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4165 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3402 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 87.8413 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.8563 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 101.9273 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7546 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5764 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2149 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 107.8611 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 87.8519 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 101.9196 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7473 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.2148 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.5785 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.135 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.1346 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.5019 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7063 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.0752 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7072 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.075 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3489 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0358 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.063 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -155.5391 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 35.4337 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 103.9245 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -65.1027 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 169.7055 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) -69.7398 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) 45.1096 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -33.7093 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) 86.8454 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -158.3052 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 68.1283 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -171.317 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -56.4676 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) 179.2673 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) -47.2632 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) 64.3432 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 57.2508 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) -169.2797 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) -57.6734 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -63.9968 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 69.4727 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) -178.921 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 169.1083 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) -0.0044 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.003 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -169.1157 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 169.0603 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -35.4325 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 65.1087 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 0.0318 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 155.539 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -103.9198 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 158.3252 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -86.8242 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 33.7268 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -45.0859 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 69.7648 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -169.6842 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 56.4914 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) 171.342 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -68.107 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) 169.2582 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -57.2699 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) 57.656 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 47.2422 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -179.2859 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) -64.3601 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -69.4968 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 63.9751 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) 178.901 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) -0.0122 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) -119.6682 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) 124.9513 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -124.9816 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.3623 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0182 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 119.639 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.017 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.3975 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) 0.0099 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) -103.57 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) 110.0154 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) 103.5738 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0061 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -146.4208 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) -110.0021 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 146.418 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0033 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) -108.4273 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) 159.158 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 5.4955 calculate D2E/DX2 analytically ! ! D74 D(1,17,20,21) 108.4238 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -5.5008 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) -159.1525 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -8.6966 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 108.2704 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -124.614 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 8.6985 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -108.2678 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 124.6161 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 0.990519 -1.356622 0.291224 2 1 0 0.836134 -2.430035 0.189454 3 6 0 0.600431 -0.703635 1.452755 4 1 0 0.138632 -1.248871 2.270604 5 6 0 0.600532 0.704346 1.452450 6 1 0 0.138770 1.250009 2.270035 7 6 0 0.990804 1.356743 0.290665 8 1 0 0.836566 2.430119 0.188343 9 6 0 2.081196 0.771005 -0.574433 10 1 0 2.018756 1.156560 -1.608829 11 1 0 3.054802 1.136513 -0.182693 12 6 0 2.080940 -0.771515 -0.574255 13 1 0 3.054521 -1.137291 -0.182727 14 1 0 2.018044 -1.157331 -1.608527 15 6 0 -0.622582 0.699687 -0.955850 16 1 0 -0.295323 1.414300 -1.686640 17 6 0 -0.622543 -0.699886 -0.955648 18 1 0 -0.295283 -1.414594 -1.686355 19 8 0 -1.749189 1.164269 -0.243818 20 8 0 -1.749174 -1.164327 -0.243542 21 6 0 -2.404352 0.000031 0.327806 22 1 0 -2.238627 0.000171 1.413088 23 1 0 -3.449755 -0.000019 -0.005156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089223 0.000000 3 C 1.388422 2.152195 0.000000 4 H 2.157607 2.492557 1.086010 0.000000 5 C 2.397525 3.387479 1.407981 2.167437 0.000000 6 H 3.381670 4.284607 2.167441 2.498880 1.086010 7 C 2.713365 3.791287 2.397499 3.381653 1.388409 8 H 3.791265 4.860154 3.387464 4.284611 2.152201 9 C 2.542781 3.518574 2.911481 3.993456 2.510989 10 H 3.314145 4.182832 3.852956 4.936696 3.404010 11 H 3.271328 4.216781 3.476316 4.495861 2.980588 12 C 1.510107 2.209860 2.511032 3.477593 2.911581 13 H 2.129047 2.594407 2.980842 3.812308 3.476707 14 H 2.169004 2.499884 3.403956 4.311407 3.852890 15 C 2.895806 3.637957 3.044085 3.845300 2.701099 16 H 3.639141 4.424798 3.891507 4.789632 3.340730 17 C 2.141953 2.536220 2.701127 3.359981 3.044128 18 H 2.359548 2.414515 3.340925 3.984127 3.891592 19 O 3.761271 4.448667 3.447918 3.963512 2.934287 20 O 2.798012 2.910897 2.934332 3.145137 3.448108 21 C 3.656090 4.052791 3.284719 3.435257 3.284846 22 H 3.677887 4.105769 2.925264 2.819007 2.925446 23 H 4.652338 4.930689 4.361718 4.428909 4.361831 6 7 8 9 10 6 H 0.000000 7 C 2.157605 0.000000 8 H 2.492593 1.089218 0.000000 9 C 3.477565 1.510112 2.209885 0.000000 10 H 4.311458 2.169063 2.499871 1.105679 0.000000 11 H 3.812086 2.129004 2.594543 1.111290 1.762855 12 C 3.993566 2.542826 3.518591 1.542520 2.188991 13 H 4.496315 3.271580 4.217041 2.177703 2.892806 14 H 4.936618 3.314019 4.182634 2.189022 2.313891 15 C 3.359888 2.142087 2.536274 2.731480 2.758946 16 H 3.983805 2.359485 2.414254 2.701606 2.329688 17 C 3.845350 2.895843 3.637945 3.101459 3.293858 18 H 4.789732 3.639085 4.424635 3.414801 3.460003 19 O 3.145027 2.798264 2.911231 3.864688 4.007583 20 O 3.963763 3.761469 4.448890 4.304269 4.631179 21 C 3.435428 3.656382 4.053187 4.639890 4.965078 22 H 2.819303 3.678226 4.106271 4.817188 5.347385 23 H 4.429060 4.652620 4.931081 5.613374 5.814985 11 12 13 14 15 11 H 0.000000 12 C 2.177682 0.000000 13 H 2.273804 1.111281 0.000000 14 H 2.893024 1.105680 1.762836 0.000000 15 C 3.783086 3.101464 4.182499 3.293540 0.000000 16 H 3.682711 3.414940 4.471446 3.459921 1.073231 17 C 4.182426 2.731192 3.782794 2.758298 1.399573 18 H 4.471266 2.701250 3.682252 2.328889 2.260740 19 O 4.804460 4.304223 5.326964 4.630799 1.411407 20 O 5.326890 3.864382 4.804156 4.006890 2.291537 21 C 5.599515 4.639703 5.599414 4.964520 2.304777 22 H 5.644305 4.817021 5.644277 5.346888 2.951744 23 H 6.605489 5.613169 6.605341 5.814378 3.063709 16 17 18 19 20 16 H 0.000000 17 C 2.260797 0.000000 18 H 2.828894 1.073238 0.000000 19 O 2.063487 2.291529 3.293219 0.000000 20 O 3.293255 1.411417 2.063527 2.328596 0.000000 21 C 3.241320 2.304774 3.241324 1.453080 1.453075 22 H 3.922309 2.951731 3.922333 2.083269 2.083277 23 H 3.844233 3.063719 3.844235 2.074717 2.074709 21 22 23 21 C 0.000000 22 H 1.097862 0.000000 23 H 1.097147 1.865006 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 0.990519 -1.356622 0.291224 2 1 0 0.836133 -2.430035 0.189454 3 6 0 0.600431 -0.703635 1.452755 4 1 0 0.138632 -1.248871 2.270604 5 6 0 0.600532 0.704346 1.452450 6 1 0 0.138770 1.250009 2.270035 7 6 0 0.990804 1.356743 0.290665 8 1 0 0.836566 2.430119 0.188343 9 6 0 2.081196 0.771005 -0.574433 10 1 0 2.018756 1.156560 -1.608829 11 1 0 3.054802 1.136513 -0.182693 12 6 0 2.080940 -0.771515 -0.574255 13 1 0 3.054521 -1.137291 -0.182727 14 1 0 2.018044 -1.157331 -1.608527 15 6 0 -0.622582 0.699687 -0.955850 16 1 0 -0.295323 1.414300 -1.686640 17 6 0 -0.622543 -0.699886 -0.955648 18 1 0 -0.295283 -1.414594 -1.686355 19 8 0 -1.749189 1.164269 -0.243818 20 8 0 -1.749174 -1.164327 -0.243542 21 6 0 -2.404352 0.000032 0.327806 22 1 0 -2.238627 0.000172 1.413088 23 1 0 -3.449755 -0.000018 -0.005156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533098 1.0813518 0.9942037 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 658.5872936138 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) = -500.485132543 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= 1.28D-01 1.76D-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= 1.16D-02 3.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.12D-05 1.42D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-07 6.29D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-10 1.84D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-13 4.73D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 389 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 -19.16391 -10.28648 -10.24271 -10.24217 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18682 -10.18666 -10.16897 Alpha occ. eigenvalues -- -10.16847 -1.08231 -0.99341 -0.83716 -0.75774 Alpha occ. eigenvalues -- -0.73812 -0.73392 -0.63859 -0.60827 -0.60504 Alpha occ. eigenvalues -- -0.58892 -0.52806 -0.50098 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45583 -0.44314 -0.42541 -0.41043 -0.39913 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36042 -0.35578 -0.34229 Alpha occ. eigenvalues -- -0.33184 -0.32312 -0.31941 -0.27334 -0.19883 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00594 0.01908 0.07807 0.10112 0.10696 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14560 Alpha virt. eigenvalues -- 0.16580 0.17116 0.17744 0.18600 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24621 Alpha virt. eigenvalues -- 0.30902 0.31324 0.32773 0.36076 0.43472 Alpha virt. eigenvalues -- 0.46755 0.47745 0.49762 0.50622 0.52495 Alpha virt. eigenvalues -- 0.53578 0.53750 0.56730 0.56856 0.57742 Alpha virt. eigenvalues -- 0.58336 0.60443 0.64146 0.65226 0.65945 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72660 0.74485 0.77435 Alpha virt. eigenvalues -- 0.77588 0.80103 0.81626 0.83721 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86491 0.88045 Alpha virt. eigenvalues -- 0.88422 0.89239 0.89327 0.90781 0.93819 Alpha virt. eigenvalues -- 0.94482 0.95441 0.96257 0.98252 1.02983 Alpha virt. eigenvalues -- 1.06444 1.08621 1.12205 1.14489 1.14722 Alpha virt. eigenvalues -- 1.19650 1.22467 1.23169 1.24552 1.29744 Alpha virt. eigenvalues -- 1.34486 1.37456 1.43125 1.44017 1.46358 Alpha virt. eigenvalues -- 1.47631 1.48042 1.54388 1.58070 1.63302 Alpha virt. eigenvalues -- 1.65280 1.65743 1.71052 1.72669 1.75626 Alpha virt. eigenvalues -- 1.76381 1.78706 1.85418 1.86714 1.89044 Alpha virt. eigenvalues -- 1.90425 1.93699 1.97105 1.98520 1.99435 Alpha virt. eigenvalues -- 2.01692 2.02766 2.02904 2.07049 2.09496 Alpha virt. eigenvalues -- 2.12017 2.15219 2.17239 2.19876 2.24146 Alpha virt. eigenvalues -- 2.24871 2.28816 2.29737 2.31925 2.32808 Alpha virt. eigenvalues -- 2.36716 2.40703 2.41052 2.44789 2.45852 Alpha virt. eigenvalues -- 2.46217 2.51505 2.54837 2.59466 2.63286 Alpha virt. eigenvalues -- 2.65848 2.68549 2.69541 2.70084 2.73525 Alpha virt. eigenvalues -- 2.75548 2.83966 2.85327 2.86954 2.93927 Alpha virt. eigenvalues -- 3.12528 3.13289 4.01601 4.11844 4.15130 Alpha virt. eigenvalues -- 4.24718 4.28713 4.38984 4.42126 4.46471 Alpha virt. eigenvalues -- 4.52189 4.64569 4.89265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034183 0.361979 0.527951 -0.050512 -0.040477 0.005935 2 H 0.361979 0.607359 -0.036893 -0.007363 0.006847 -0.000140 3 C 0.527951 -0.036893 4.882631 0.368947 0.551387 -0.050662 4 H -0.050512 -0.007363 0.368947 0.612701 -0.050664 -0.007232 5 C -0.040477 0.006847 0.551387 -0.050664 4.882616 0.368947 6 H 0.005935 -0.000140 -0.050662 -0.007232 0.368947 0.612696 7 C -0.023534 0.000278 -0.040490 0.005936 0.527939 -0.050513 8 H 0.000278 -0.000004 0.006847 -0.000140 -0.036894 -0.007363 9 C -0.038516 0.005494 -0.029296 -0.000131 -0.024932 0.005175 10 H 0.002020 -0.000179 0.000770 0.000015 0.004050 -0.000175 11 H 0.002072 -0.000119 0.002366 0.000005 -0.006291 -0.000024 12 C 0.365909 -0.051166 -0.024935 0.005176 -0.029297 -0.000131 13 H -0.033023 -0.000900 -0.006285 -0.000024 0.002363 0.000005 14 H -0.039171 -0.001363 0.004049 -0.000175 0.000771 0.000015 15 C -0.012644 0.001637 -0.036073 0.000523 -0.021705 0.000658 16 H 0.002268 -0.000062 0.001386 0.000013 0.000170 -0.000176 17 C 0.159166 -0.014497 -0.021708 0.000657 -0.036070 0.000523 18 H -0.034854 -0.000544 0.000172 -0.000176 0.001386 0.000013 19 O -0.000167 -0.000020 0.002956 -0.000046 0.003095 0.000094 20 O -0.032989 0.001670 0.003093 0.000094 0.002955 -0.000045 21 C 0.000368 -0.000118 -0.000100 -0.000234 -0.000102 -0.000233 22 H 0.001401 -0.000006 -0.000757 0.001125 -0.000758 0.001124 23 H -0.000134 0.000001 0.000461 -0.000005 0.000461 -0.000005 7 8 9 10 11 12 1 C -0.023534 0.000278 -0.038516 0.002020 0.002072 0.365909 2 H 0.000278 -0.000004 0.005494 -0.000179 -0.000119 -0.051166 3 C -0.040490 0.006847 -0.029296 0.000770 0.002366 -0.024935 4 H 0.005936 -0.000140 -0.000131 0.000015 0.000005 0.005176 5 C 0.527939 -0.036894 -0.024932 0.004050 -0.006291 -0.029297 6 H -0.050513 -0.007363 0.005175 -0.000175 -0.000024 -0.000131 7 C 5.034230 0.361977 0.365902 -0.039153 -0.033031 -0.038511 8 H 0.361977 0.607362 -0.051165 -0.001367 -0.000897 0.005494 9 C 0.365902 -0.051165 5.086027 0.359020 0.363295 0.334349 10 H -0.039153 -0.001367 0.359020 0.627265 -0.042681 -0.030682 11 H -0.033031 -0.000897 0.363295 -0.042681 0.608936 -0.035443 12 C -0.038511 0.005494 0.334349 -0.030682 -0.035443 5.086053 13 H 0.002075 -0.000119 -0.035439 0.004904 -0.011028 0.363287 14 H 0.002018 -0.000179 -0.030680 -0.012259 0.004906 0.359018 15 C 0.159147 -0.014496 -0.025137 -0.006423 0.002909 -0.012978 16 H -0.034851 -0.000544 -0.002544 0.008624 -0.000344 0.000142 17 C -0.012633 0.001637 -0.012981 0.000641 0.000493 -0.025154 18 H 0.002268 -0.000062 0.000142 -0.000586 0.000025 -0.002549 19 O -0.032971 0.001668 0.000865 0.000186 -0.000042 0.000257 20 O -0.000166 -0.000020 0.000257 -0.000005 -0.000001 0.000865 21 C 0.000367 -0.000118 -0.000033 -0.000011 0.000001 -0.000034 22 H 0.001400 -0.000006 -0.000039 -0.000003 0.000002 -0.000039 23 H -0.000134 0.000001 0.000005 0.000000 0.000000 0.000005 13 14 15 16 17 18 1 C -0.033023 -0.039171 -0.012644 0.002268 0.159166 -0.034854 2 H -0.000900 -0.001363 0.001637 -0.000062 -0.014497 -0.000544 3 C -0.006285 0.004049 -0.036073 0.001386 -0.021708 0.000172 4 H -0.000024 -0.000175 0.000523 0.000013 0.000657 -0.000176 5 C 0.002363 0.000771 -0.021705 0.000170 -0.036070 0.001386 6 H 0.000005 0.000015 0.000658 -0.000176 0.000523 0.000013 7 C 0.002075 0.002018 0.159147 -0.034851 -0.012633 0.002268 8 H -0.000119 -0.000179 -0.014496 -0.000544 0.001637 -0.000062 9 C -0.035439 -0.030680 -0.025137 -0.002544 -0.012981 0.000142 10 H 0.004904 -0.012259 -0.006423 0.008624 0.000641 -0.000586 11 H -0.011028 0.004906 0.002909 -0.000344 0.000493 0.000025 12 C 0.363287 0.359018 -0.012978 0.000142 -0.025154 -0.002549 13 H 0.608948 -0.042688 0.000493 0.000025 0.002912 -0.000344 14 H -0.042688 0.627298 0.000642 -0.000586 -0.006437 0.008637 15 C 0.000493 0.000642 4.931981 0.367967 0.471433 -0.040664 16 H 0.000025 -0.000586 0.367967 0.562686 -0.040661 -0.001617 17 C 0.002912 -0.006437 0.471433 -0.040661 4.932064 0.367954 18 H -0.000344 0.008637 -0.040664 -0.001617 0.367954 0.562699 19 O -0.000001 -0.000005 0.226605 -0.034813 -0.036296 0.002057 20 O -0.000042 0.000187 -0.036293 0.002057 0.226578 -0.034808 21 C 0.000001 -0.000011 -0.053345 0.005552 -0.053343 0.005551 22 H 0.000002 -0.000003 0.003753 -0.000345 0.003751 -0.000345 23 H 0.000000 0.000000 0.004155 0.000067 0.004155 0.000067 19 20 21 22 23 1 C -0.000167 -0.032989 0.000368 0.001401 -0.000134 2 H -0.000020 0.001670 -0.000118 -0.000006 0.000001 3 C 0.002956 0.003093 -0.000100 -0.000757 0.000461 4 H -0.000046 0.000094 -0.000234 0.001125 -0.000005 5 C 0.003095 0.002955 -0.000102 -0.000758 0.000461 6 H 0.000094 -0.000045 -0.000233 0.001124 -0.000005 7 C -0.032971 -0.000166 0.000367 0.001400 -0.000134 8 H 0.001668 -0.000020 -0.000118 -0.000006 0.000001 9 C 0.000865 0.000257 -0.000033 -0.000039 0.000005 10 H 0.000186 -0.000005 -0.000011 -0.000003 0.000000 11 H -0.000042 -0.000001 0.000001 0.000002 0.000000 12 C 0.000257 0.000865 -0.000034 -0.000039 0.000005 13 H -0.000001 -0.000042 0.000001 0.000002 0.000000 14 H -0.000005 0.000187 -0.000011 -0.000003 0.000000 15 C 0.226605 -0.036293 -0.053345 0.003753 0.004155 16 H -0.034813 0.002057 0.005552 -0.000345 0.000067 17 C -0.036296 0.226578 -0.053343 0.003751 0.004155 18 H 0.002057 -0.034808 0.005551 -0.000345 0.000067 19 O 8.234542 -0.040857 0.250636 -0.044644 -0.037550 20 O -0.040857 8.234583 0.250643 -0.044645 -0.037551 21 C 0.250636 0.250643 4.669245 0.361555 0.355628 22 H -0.044644 -0.044645 0.361555 0.626025 -0.059690 23 H -0.037550 -0.037551 0.355628 -0.059690 0.620160 Mulliken charges: 1 1 C -0.157509 2 H 0.128109 3 C -0.105817 4 H 0.121508 5 C -0.105798 6 H 0.121512 7 C -0.157551 8 H 0.128108 9 C -0.269638 10 H 0.126027 11 H 0.144889 12 C -0.269634 13 H 0.144877 14 H 0.126018 15 C 0.087856 16 H 0.165585 17 C 0.087817 18 H 0.165576 19 O -0.495552 20 O -0.495560 21 C 0.208135 22 H 0.151139 23 H 0.149903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029400 3 C 0.015691 5 C 0.015715 7 C -0.029443 9 C 0.001278 12 C 0.001260 15 C 0.253441 17 C 0.253392 19 O -0.495552 20 O -0.495560 21 C 0.509177 APT charges: 1 1 C -0.482213 2 H 0.466508 3 C -0.497412 4 H 0.489227 5 C -0.497365 6 H 0.489236 7 C -0.482190 8 H 0.466504 9 C -0.945948 10 H 0.407795 11 H 0.558153 12 C -0.945816 13 H 0.558181 14 H 0.407678 15 C -0.353771 16 H 0.483212 17 C -0.353760 18 H 0.483186 19 O -0.332973 20 O -0.333009 21 C -0.524143 22 H 0.304594 23 H 0.634329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015706 3 C -0.008186 5 C -0.008129 7 C -0.015686 9 C 0.020001 12 C 0.020043 15 C 0.129441 17 C 0.129425 19 O -0.332973 20 O -0.333009 21 C 0.414779 Electronic spatial extent (au): = 1410.9856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4362 Y= 0.0001 Z= -0.6655 Tot= 0.7957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6215 YY= -66.2828 ZZ= -62.7807 XY= -0.0006 XZ= -3.8715 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0598 YY= -1.7211 ZZ= 1.7810 XY= -0.0006 XZ= -3.8715 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3881 YYY= 0.0002 ZZZ= -3.1462 XYY= 4.3863 XXY= 0.0000 XXZ= 2.2967 XZZ= -9.8028 YZZ= 0.0012 YYZ= -2.9590 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7792 YYYY= -455.1988 ZZZZ= -374.2085 XXXY= -0.0030 XXXZ= -9.5854 YYYX= -0.0013 YYYZ= -0.0023 ZZZX= -10.5943 ZZZY= -0.0033 XXYY= -266.4011 XXZZ= -239.6039 YYZZ= -133.3039 XXYZ= -0.0002 YYXZ= -2.6210 ZZXY= 0.0003 N-N= 6.585872936138D+02 E-N=-2.482243012352D+03 KE= 4.957882510648D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.832 0.005 173.593 16.444 -0.001 165.692 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 -0.011036054 0.001672842 -0.018239194 2 1 0.001646395 -0.000154403 0.003609510 3 6 0.004977095 0.015279757 0.013646930 4 1 -0.001475734 -0.000387592 -0.000137337 5 6 0.004973085 -0.015277716 0.013655848 6 1 -0.001474597 0.000387343 -0.000137021 7 6 -0.011041868 -0.001680845 -0.018238958 8 1 0.001650807 0.000159659 0.003612715 9 6 0.014044925 0.008934063 -0.000097702 10 1 -0.000767949 0.000232519 0.004948472 11 1 -0.005672311 -0.002514631 -0.003751713 12 6 0.014038804 -0.008938713 -0.000092998 13 1 -0.005668480 0.002517734 -0.003746295 14 1 -0.000761814 -0.000226271 0.004945751 15 6 -0.004259293 0.014475143 0.020493447 16 1 -0.000366030 -0.003917880 -0.011780030 17 6 -0.004262176 -0.014471649 0.020503042 18 1 -0.000367209 0.003910821 -0.011771834 19 8 -0.004015853 -0.018086125 -0.000482520 20 8 -0.004026386 0.018088897 -0.000491665 21 6 0.022931877 -0.000003912 -0.021222542 22 1 -0.008497383 -0.000000854 -0.002831912 23 1 -0.000569851 0.000001812 0.007606005 ------------------------------------------------------------------- Cartesian Forces: Max 0.022931877 RMS 0.009290086 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015505623 RMS 0.003589281 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 --- -0.04161 0.00021 0.00189 0.00240 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02371 0.02529 0.02905 0.03345 0.03486 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05189 Eigenvalues --- 0.05194 0.05538 0.07205 0.07277 0.07505 Eigenvalues --- 0.07650 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09586 0.10107 0.10658 0.10980 0.11817 Eigenvalues --- 0.11895 0.12700 0.14579 0.18653 0.19115 Eigenvalues --- 0.23562 0.25507 0.25893 0.26153 0.28652 Eigenvalues --- 0.29816 0.29996 0.30414 0.31516 0.31911 Eigenvalues --- 0.32161 0.32740 0.33970 0.35272 0.35274 Eigenvalues --- 0.35975 0.36063 0.37419 0.38794 0.39132 Eigenvalues --- 0.41530 0.41704 0.43872 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D76 1 -0.55194 -0.55186 0.18631 -0.18627 0.14233 D72 R18 D4 D30 D3 1 -0.14233 0.13206 0.12181 -0.12180 0.12039 RFO step: Lambda0=4.220991822D-03 Lambda=-1.19534112D-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)= 0.03928260 RMS(Int)= 0.00049608 Iteration 2 RMS(Cart)= 0.00048829 RMS(Int)= 0.00016020 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R2 2.62374 0.01187 0.00000 -0.00461 -0.00475 2.61899 R3 2.85369 0.00360 0.00000 0.00563 0.00559 2.85927 R4 4.04770 0.00081 0.00000 0.18364 0.18377 4.23147 R5 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R6 2.66070 -0.01161 0.00000 0.00275 0.00246 2.66316 R7 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R8 2.62371 0.01187 0.00000 -0.00460 -0.00474 2.61897 R9 2.05832 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85370 0.00359 0.00000 0.00562 0.00558 2.85928 R11 4.04796 0.00081 0.00000 0.18356 0.18368 4.23164 R12 2.08943 -0.00451 0.00000 -0.01015 -0.01015 2.07928 R13 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R14 2.91494 0.00339 0.00000 0.01883 0.01871 2.93365 R15 2.10002 -0.00711 0.00000 -0.01744 -0.01744 2.08257 R16 2.08943 -0.00450 0.00000 -0.01015 -0.01015 2.07929 R17 2.02811 0.00530 0.00000 0.00887 0.00887 2.03699 R18 2.64481 0.00234 0.00000 -0.02324 -0.02308 2.62173 R19 2.66717 -0.00892 0.00000 -0.03071 -0.03079 2.63638 R20 2.02813 0.00530 0.00000 0.00887 0.00887 2.03699 R21 2.66719 -0.00891 0.00000 -0.03072 -0.03080 2.63639 R22 2.74592 -0.01550 0.00000 -0.04372 -0.04352 2.70240 R23 2.74591 -0.01551 0.00000 -0.04372 -0.04352 2.70239 R24 2.07466 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R25 2.07331 -0.00177 0.00000 0.00234 0.00234 2.07564 A1 2.09650 -0.00076 0.00000 -0.00752 -0.00767 2.08884 A2 2.01599 -0.00079 0.00000 0.00430 0.00429 2.02028 A3 1.71229 0.00002 0.00000 0.00310 0.00329 1.71558 A4 2.09453 0.00006 0.00000 0.00585 0.00599 2.10052 A5 1.70238 0.00251 0.00000 0.00315 0.00316 1.70554 A6 1.66228 0.00103 0.00000 -0.01267 -0.01283 1.64946 A7 2.10989 -0.00011 0.00000 -0.00751 -0.00759 2.10230 A8 2.06021 -0.00029 0.00000 0.00499 0.00483 2.06504 A9 2.09699 0.00014 0.00000 -0.00218 -0.00230 2.09469 A10 2.09700 0.00014 0.00000 -0.00218 -0.00230 2.09470 A11 2.06019 -0.00029 0.00000 0.00498 0.00483 2.06502 A12 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A13 2.09654 -0.00076 0.00000 -0.00752 -0.00767 2.08887 A14 2.09448 0.00007 0.00000 0.00585 0.00600 2.10048 A15 1.70226 0.00251 0.00000 0.00318 0.00319 1.70545 A16 2.01603 -0.00079 0.00000 0.00428 0.00427 2.02030 A17 1.71222 0.00002 0.00000 0.00313 0.00331 1.71554 A18 1.66243 0.00102 0.00000 -0.01268 -0.01285 1.64958 A19 1.93896 -0.00149 0.00000 -0.00836 -0.00828 1.93068 A20 1.87872 0.00169 0.00000 0.00319 0.00325 1.88197 A21 1.96892 -0.00152 0.00000 -0.00033 -0.00053 1.96840 A22 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A23 1.92709 0.00171 0.00000 0.00920 0.00919 1.93628 A24 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90289 A25 1.96887 -0.00152 0.00000 -0.00031 -0.00052 1.96836 A26 1.87880 0.00170 0.00000 0.00318 0.00324 1.88203 A27 1.93889 -0.00148 0.00000 -0.00832 -0.00825 1.93064 A28 1.90609 0.00023 0.00000 -0.00332 -0.00318 1.90291 A29 1.92713 0.00171 0.00000 0.00917 0.00916 1.93629 A30 1.83853 -0.00054 0.00000 -0.00057 -0.00060 1.83794 A31 1.53312 0.00226 0.00000 0.00134 0.00051 1.53363 A32 1.88245 -0.00060 0.00000 -0.00879 -0.00857 1.87387 A33 1.77897 0.00556 0.00000 0.01665 0.01657 1.79553 A34 2.29955 -0.00320 0.00000 -0.03816 -0.03825 2.26131 A35 1.94738 0.00302 0.00000 0.03835 0.03847 1.98585 A36 1.90616 -0.00305 0.00000 -0.00133 -0.00141 1.90475 A37 1.88253 -0.00060 0.00000 -0.00883 -0.00861 1.87392 A38 1.53330 0.00226 0.00000 0.00129 0.00045 1.53376 A39 1.77883 0.00557 0.00000 0.01671 0.01662 1.79546 A40 2.29942 -0.00320 0.00000 -0.03811 -0.03819 2.26123 A41 1.90616 -0.00305 0.00000 -0.00133 -0.00141 1.90475 A42 1.94741 0.00302 0.00000 0.03832 0.03845 1.98586 A43 1.86986 0.00120 0.00000 -0.00284 -0.00285 1.86701 A44 1.86985 0.00120 0.00000 -0.00284 -0.00284 1.86701 A45 1.85881 0.00361 0.00000 0.01212 0.01202 1.87083 A46 1.89728 0.00173 0.00000 0.01542 0.01511 1.91240 A47 1.88627 0.00075 0.00000 0.01870 0.01831 1.90458 A48 1.89730 0.00172 0.00000 0.01542 0.01511 1.91241 A49 1.88626 0.00075 0.00000 0.01870 0.01831 1.90458 A50 2.03067 -0.00763 0.00000 -0.07373 -0.07365 1.95702 D1 -0.00063 -0.00213 0.00000 -0.03802 -0.03802 -0.03864 D2 -2.95071 -0.00060 0.00000 -0.01013 -0.01008 -2.96078 D3 -2.71467 0.00202 0.00000 -0.04606 -0.04607 -2.76074 D4 0.61843 0.00355 0.00000 -0.01816 -0.01813 0.60030 D5 1.81382 -0.00074 0.00000 -0.03446 -0.03430 1.77953 D6 -1.13626 0.00079 0.00000 -0.00656 -0.00636 -1.14261 D7 2.96192 0.00097 0.00000 0.01402 0.01390 2.97582 D8 -1.21719 0.00147 0.00000 0.01184 0.01181 -1.20538 D9 0.78731 0.00100 0.00000 0.00858 0.00858 0.79589 D10 -0.58834 -0.00301 0.00000 0.01888 0.01880 -0.56953 D11 1.51574 -0.00251 0.00000 0.01670 0.01671 1.53245 D12 -2.76295 -0.00297 0.00000 0.01344 0.01348 -2.74947 D13 1.18906 0.00058 0.00000 0.01612 0.01592 1.20498 D14 -2.99005 0.00108 0.00000 0.01393 0.01382 -2.97623 D15 -0.98555 0.00061 0.00000 0.01068 0.01059 -0.97495 D16 3.12881 -0.00079 0.00000 -0.01005 -0.01003 3.11877 D17 -0.82490 -0.00347 0.00000 -0.05295 -0.05299 -0.87789 D18 1.12300 0.00033 0.00000 -0.01276 -0.01262 1.11038 D19 0.99921 -0.00063 0.00000 -0.00378 -0.00367 0.99555 D20 -2.95449 -0.00331 0.00000 -0.04668 -0.04663 -3.00112 D21 -1.00659 0.00049 0.00000 -0.00649 -0.00625 -1.01284 D22 -1.11696 -0.00138 0.00000 -0.00770 -0.00771 -1.12466 D23 1.21253 -0.00406 0.00000 -0.05060 -0.05067 1.16186 D24 -3.12276 -0.00026 0.00000 -0.01041 -0.01029 -3.13305 D25 2.95150 -0.00154 0.00000 -0.02829 -0.02841 2.92308 D26 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00006 D27 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D28 -2.95163 0.00154 0.00000 0.02831 0.02843 -2.92319 D29 2.95066 0.00061 0.00000 0.01016 0.01011 2.96077 D30 -0.61841 -0.00355 0.00000 0.01814 0.01811 -0.60030 D31 1.13636 -0.00079 0.00000 0.00654 0.00634 1.14270 D32 0.00056 0.00213 0.00000 0.03805 0.03805 0.03861 D33 2.71467 -0.00202 0.00000 0.04604 0.04606 2.76072 D34 -1.81374 0.00074 0.00000 0.03444 0.03428 -1.77946 D35 2.76330 0.00297 0.00000 -0.01345 -0.01349 2.74980 D36 -1.51537 0.00251 0.00000 -0.01673 -0.01674 -1.53211 D37 0.58864 0.00301 0.00000 -0.01890 -0.01882 0.56983 D38 -0.78690 -0.00100 0.00000 -0.00863 -0.00863 -0.79553 D39 1.21762 -0.00147 0.00000 -0.01191 -0.01188 1.20574 D40 -2.96155 -0.00097 0.00000 -0.01408 -0.01396 -2.97551 D41 0.98596 -0.00061 0.00000 -0.01071 -0.01063 0.97533 D42 2.99048 -0.00108 0.00000 -0.01399 -0.01388 2.97660 D43 -1.18869 -0.00058 0.00000 -0.01616 -0.01596 -1.20465 D44 2.95411 0.00332 0.00000 0.04678 0.04673 3.00084 D45 -0.99955 0.00063 0.00000 0.00385 0.00374 -0.99580 D46 1.00629 -0.00049 0.00000 0.00655 0.00632 1.01260 D47 0.82453 0.00347 0.00000 0.05304 0.05308 0.87761 D48 -3.12913 0.00079 0.00000 0.01011 0.01010 -3.11903 D49 -1.12329 -0.00033 0.00000 0.01281 0.01267 -1.11063 D50 -1.21295 0.00407 0.00000 0.05071 0.05078 -1.16217 D51 1.11658 0.00139 0.00000 0.00779 0.00779 1.12437 D52 3.12241 0.00026 0.00000 0.01048 0.01037 3.13278 D53 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D54 -2.08860 -0.00132 0.00000 -0.00153 -0.00157 -2.09017 D55 2.18081 -0.00176 0.00000 -0.00409 -0.00416 2.17665 D56 -2.18134 0.00177 0.00000 0.00415 0.00422 -2.17712 D57 2.01345 0.00044 0.00000 0.00261 0.00264 2.01609 D58 -0.00032 0.00000 0.00000 0.00005 0.00005 -0.00027 D59 2.08809 0.00132 0.00000 0.00157 0.00161 2.08971 D60 -0.00030 0.00000 0.00000 0.00003 0.00003 -0.00027 D61 -2.01407 -0.00044 0.00000 -0.00253 -0.00256 -2.01663 D62 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00013 D63 -1.80764 -0.00092 0.00000 0.02773 0.02740 -1.78024 D64 1.92013 0.00472 0.00000 0.01438 0.01433 1.93446 D65 1.80770 0.00092 0.00000 -0.02773 -0.02740 1.78031 D66 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D67 -2.55552 0.00564 0.00000 -0.01330 -0.01303 -2.56855 D68 -1.91990 -0.00472 0.00000 -0.01442 -0.01437 -1.93427 D69 2.55548 -0.00564 0.00000 0.01336 0.01308 2.56855 D70 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D71 -1.89241 -0.00059 0.00000 -0.01089 -0.01097 -1.90338 D72 2.77783 -0.00601 0.00000 -0.02784 -0.02793 2.74990 D73 0.09591 0.00020 0.00000 -0.01340 -0.01330 0.08261 D74 1.89235 0.00059 0.00000 0.01087 0.01095 1.90330 D75 -0.09601 -0.00020 0.00000 0.01339 0.01329 -0.08271 D76 -2.77774 0.00601 0.00000 0.02778 0.02787 -2.74987 D77 -0.15178 -0.00085 0.00000 0.01998 0.01998 -0.13180 D78 1.88968 0.00396 0.00000 0.05223 0.05245 1.94212 D79 -2.17492 -0.00392 0.00000 -0.01697 -0.01724 -2.19217 D80 0.15182 0.00085 0.00000 -0.01997 -0.01998 0.13184 D81 -1.88963 -0.00396 0.00000 -0.05223 -0.05245 -1.94208 D82 2.17496 0.00392 0.00000 0.01697 0.01724 2.19220 Item Value Threshold Converged? Maximum Force 0.015506 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.190778 0.001800 NO RMS Displacement 0.039239 0.001200 NO Predicted change in Energy=-3.994142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032180 -1.362002 0.325091 2 1 0 0.880481 -2.436957 0.241365 3 6 0 0.656807 -0.704305 1.485813 4 1 0 0.179939 -1.247898 2.297439 5 6 0 0.656894 0.704977 1.485515 6 1 0 0.180062 1.248979 2.296887 7 6 0 1.032426 1.362103 0.324530 8 1 0 0.880877 2.437035 0.240273 9 6 0 2.098601 0.775965 -0.574957 10 1 0 2.001513 1.169109 -1.598037 11 1 0 3.077013 1.135154 -0.216888 12 6 0 2.098367 -0.776458 -0.574765 13 1 0 3.076758 -1.135876 -0.216872 14 1 0 2.000885 -1.169836 -1.597719 15 6 0 -0.672468 0.693563 -0.964189 16 1 0 -0.320083 1.380015 -1.716875 17 6 0 -0.672462 -0.693795 -0.963978 18 1 0 -0.320092 -1.380412 -1.716525 19 8 0 -1.789256 1.150953 -0.264247 20 8 0 -1.789295 -1.150982 -0.263964 21 6 0 -2.442037 0.000060 0.278308 22 1 0 -2.339583 0.000199 1.370342 23 1 0 -3.493711 0.000038 -0.038595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088830 0.000000 3 C 1.385910 2.144939 0.000000 4 H 2.151626 2.476300 1.087030 0.000000 5 C 2.399963 3.386687 1.409282 2.168047 0.000000 6 H 3.381021 4.278070 2.168051 2.496877 1.087029 7 C 2.724105 3.803007 2.399940 3.381007 1.385902 8 H 3.802995 4.873992 3.386679 4.278082 2.144953 9 C 2.553085 3.531722 2.918346 4.003491 2.515770 10 H 3.323334 4.200455 3.850720 4.933030 3.395837 11 H 3.272747 4.218380 3.484279 4.515952 2.990017 12 C 1.513062 2.215078 2.515807 3.485998 2.918432 13 H 2.127241 2.593535 2.990243 3.837430 3.484623 14 H 2.161600 2.498626 3.395796 4.300488 3.850657 15 C 2.965369 3.696643 3.118255 3.890256 2.787181 16 H 3.676532 4.454809 3.944098 4.823968 3.415473 17 C 2.239197 2.627375 2.787211 3.416206 3.118296 18 H 2.448912 2.528041 3.415614 4.047159 3.944161 19 O 3.823971 4.500692 3.533824 4.024233 3.040429 20 O 2.890023 3.006126 3.040502 3.232346 3.533992 21 C 3.731968 4.120624 3.399563 3.536814 3.399652 22 H 3.783771 4.193224 3.080261 2.960616 3.080398 23 H 4.740370 5.015065 4.477356 4.528809 4.477429 6 7 8 9 10 6 H 0.000000 7 C 2.151630 0.000000 8 H 2.476344 1.088828 0.000000 9 C 3.485974 1.513064 2.215086 0.000000 10 H 4.300522 2.161629 2.498569 1.100309 0.000000 11 H 3.837232 2.127199 2.593628 1.102053 1.750836 12 C 4.003583 2.553117 3.531729 1.552423 2.200385 13 H 4.516344 3.272966 4.218598 2.177189 2.894256 14 H 4.932952 3.323201 4.200256 2.200394 2.338945 15 C 3.416124 2.239287 2.627413 2.799484 2.788921 16 H 4.046924 2.448864 2.527850 2.742058 2.334183 17 C 3.890297 2.965403 3.696645 3.160747 3.320028 18 H 4.824036 3.676493 4.454693 3.435580 3.450209 19 O 3.232217 2.890179 3.006353 3.918237 4.018613 20 O 4.024442 3.824138 4.500883 4.350353 4.640345 21 C 3.536928 3.732183 4.120929 4.684814 4.963112 22 H 2.960835 3.784039 4.193636 4.907491 5.387275 23 H 4.528900 4.740570 5.015351 5.671305 5.830615 11 12 13 14 15 11 H 0.000000 12 C 2.177174 0.000000 13 H 2.271030 1.102051 0.000000 14 H 2.894430 1.100311 1.750827 0.000000 15 C 3.848645 3.160719 4.238162 3.319703 0.000000 16 H 3.721583 3.435650 4.485335 3.450047 1.077927 17 C 4.238132 2.799253 3.848409 2.788373 1.387358 18 H 4.485232 2.741773 3.721201 2.333535 2.234178 19 O 4.866525 4.350281 5.376794 4.639975 1.395112 20 O 5.376764 3.918008 4.866304 4.018049 2.267150 21 C 5.656286 4.684654 5.656204 4.962629 2.270709 22 H 5.757337 4.907345 5.757313 5.386838 2.951281 23 H 6.670435 5.671134 6.670318 5.830099 3.049117 16 17 18 19 20 16 H 0.000000 17 C 2.234214 0.000000 18 H 2.760426 1.077930 0.000000 19 O 2.078717 2.267145 3.267317 0.000000 20 O 3.267335 1.395119 2.078733 2.301935 0.000000 21 C 3.222998 2.270706 3.222997 1.430050 1.430045 22 H 3.938677 2.951266 3.938677 2.073397 2.073400 23 H 3.846151 3.049129 3.846160 2.068983 2.068979 21 22 23 21 C 0.000000 22 H 1.096830 0.000000 23 H 1.098383 1.821295 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042227 -1.362002 0.294695 2 1 0 0.888190 -2.436957 0.215343 3 6 0 0.700328 -0.704324 1.465725 4 1 0 0.246959 -1.247930 2.290699 5 6 0 0.700403 0.704958 1.465445 6 1 0 0.247058 1.248947 2.290179 7 6 0 1.042449 1.362102 0.294168 8 1 0 0.888539 2.437035 0.214312 9 6 0 2.082363 0.775981 -0.635565 10 1 0 1.955944 1.169139 -1.655430 11 1 0 3.070651 1.135169 -0.305727 12 6 0 2.082140 -0.776442 -0.635389 13 1 0 3.070402 -1.135861 -0.305737 14 1 0 1.955332 -1.169805 -1.655129 15 6 0 -0.698737 0.693576 -0.945086 16 1 0 -0.368108 1.380039 -1.707568 17 6 0 -0.698721 -0.693783 -0.944896 18 1 0 -0.368098 -1.380387 -1.707258 19 8 0 -1.794972 1.150951 -0.213365 20 8 0 -1.794997 -1.150984 -0.213115 21 6 0 -2.431905 0.000048 0.347689 22 1 0 -2.298143 0.000172 1.436332 23 1 0 -3.492244 0.000027 0.061109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376816 1.0403997 0.9659219 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 653.9100923070 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000008 -0.013844 0.000000 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) = -500.489127448 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.004620887 0.000733507 -0.006797995 2 1 0.000903524 -0.000171477 0.001924977 3 6 0.002926151 0.004714310 0.004917461 4 1 -0.000905771 -0.000056906 -0.000290910 5 6 0.002925708 -0.004714570 0.004919565 6 1 -0.000905191 0.000056748 -0.000290618 7 6 -0.004624986 -0.000736451 -0.006797811 8 1 0.000905426 0.000173602 0.001927974 9 6 0.004720576 0.002884742 0.000219218 10 1 -0.000434037 0.000038143 0.001382072 11 1 -0.001479611 -0.000606266 -0.001112197 12 6 0.004718643 -0.002885317 0.000221245 13 1 -0.001478918 0.000607908 -0.001109311 14 1 -0.000430579 -0.000036595 0.001381257 15 6 -0.000422658 0.006600361 0.006957534 16 1 -0.000161580 -0.002436237 -0.004638654 17 6 -0.000427362 -0.006598051 0.006962259 18 1 -0.000161589 0.002431835 -0.004635036 19 8 -0.001794868 -0.004429840 -0.000194399 20 8 -0.001799080 0.004431406 -0.000197274 21 6 0.005978759 -0.000001260 -0.006558151 22 1 -0.002963437 -0.000000146 -0.000673081 23 1 -0.000468232 0.000000555 0.002481876 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962259 RMS 0.003206908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003877768 RMS 0.001173509 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 --- -0.04020 0.00021 0.00189 0.00248 0.00411 Eigenvalues --- 0.01344 0.01405 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09235 0.09515 Eigenvalues --- 0.09551 0.10088 0.10656 0.10978 0.11813 Eigenvalues --- 0.11888 0.12698 0.14576 0.18650 0.19094 Eigenvalues --- 0.23560 0.25520 0.25892 0.26146 0.28657 Eigenvalues --- 0.29815 0.29994 0.30416 0.31516 0.31911 Eigenvalues --- 0.32123 0.32741 0.33970 0.35272 0.35274 Eigenvalues --- 0.35975 0.36066 0.37514 0.38794 0.39130 Eigenvalues --- 0.41528 0.41720 0.43852 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D72 1 -0.55908 -0.55902 0.17958 -0.17954 -0.14573 D76 R18 D4 D30 D3 1 0.14572 0.12727 0.11960 -0.11959 0.11605 RFO step: Lambda0=5.922577634D-04 Lambda=-2.36359555D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504250 RMS(Int)= 0.00048811 Iteration 2 RMS(Cart)= 0.00053743 RMS(Int)= 0.00009772 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R2 2.61899 0.00388 0.00000 -0.00455 -0.00460 2.61439 R3 2.85927 0.00121 0.00000 0.00296 0.00296 2.86223 R4 4.23147 0.00084 0.00000 0.11078 0.11082 4.34228 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.66316 -0.00350 0.00000 0.00356 0.00346 2.66662 R7 2.05419 0.00021 0.00000 0.00081 0.00081 2.05499 R8 2.61897 0.00388 0.00000 -0.00453 -0.00458 2.61440 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85928 0.00121 0.00000 0.00297 0.00296 2.86224 R11 4.23164 0.00084 0.00000 0.11049 0.11052 4.34216 R12 2.07928 -0.00123 0.00000 -0.00382 -0.00382 2.07546 R13 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R14 2.93365 0.00109 0.00000 0.01026 0.01025 2.94390 R15 2.08257 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R16 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R17 2.03699 0.00163 0.00000 0.00460 0.00460 2.04159 R18 2.62173 0.00187 0.00000 -0.01007 -0.01000 2.61172 R19 2.63638 -0.00146 0.00000 -0.01135 -0.01136 2.62502 R20 2.03699 0.00163 0.00000 0.00459 0.00459 2.04159 R21 2.63639 -0.00146 0.00000 -0.01138 -0.01139 2.62500 R22 2.70240 -0.00360 0.00000 -0.01189 -0.01185 2.69055 R23 2.70239 -0.00360 0.00000 -0.01187 -0.01183 2.69056 R24 2.07271 -0.00095 0.00000 0.00071 0.00071 2.07342 R25 2.07564 -0.00027 0.00000 0.00266 0.00266 2.07831 A1 2.08884 -0.00032 0.00000 -0.00967 -0.00977 2.07907 A2 2.02028 -0.00020 0.00000 0.00409 0.00412 2.02440 A3 1.71558 0.00007 0.00000 0.01322 0.01330 1.72889 A4 2.10052 -0.00010 0.00000 0.00310 0.00316 2.10368 A5 1.70554 0.00112 0.00000 0.00234 0.00237 1.70791 A6 1.64946 0.00032 0.00000 -0.00911 -0.00919 1.64027 A7 2.10230 -0.00008 0.00000 -0.00572 -0.00588 2.09642 A8 2.06504 -0.00011 0.00000 0.00319 0.00313 2.06817 A9 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A10 2.09470 0.00005 0.00000 -0.00334 -0.00352 2.09118 A11 2.06502 -0.00011 0.00000 0.00319 0.00313 2.06815 A12 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09644 A13 2.08887 -0.00032 0.00000 -0.00970 -0.00980 2.07907 A14 2.10048 -0.00010 0.00000 0.00311 0.00317 2.10365 A15 1.70545 0.00112 0.00000 0.00244 0.00247 1.70792 A16 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02440 A17 1.71554 0.00007 0.00000 0.01324 0.01333 1.72887 A18 1.64958 0.00032 0.00000 -0.00915 -0.00923 1.64036 A19 1.93068 -0.00058 0.00000 -0.00581 -0.00578 1.92490 A20 1.88197 0.00060 0.00000 0.00302 0.00304 1.88501 A21 1.96840 -0.00044 0.00000 0.00025 0.00017 1.96857 A22 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A23 1.93628 0.00055 0.00000 0.00178 0.00179 1.93807 A24 1.90289 0.00005 0.00000 0.00062 0.00066 1.90354 A25 1.96836 -0.00044 0.00000 0.00028 0.00020 1.96855 A26 1.88203 0.00060 0.00000 0.00298 0.00301 1.88504 A27 1.93064 -0.00058 0.00000 -0.00578 -0.00575 1.92489 A28 1.90291 0.00005 0.00000 0.00060 0.00064 1.90355 A29 1.93629 0.00054 0.00000 0.00177 0.00178 1.93807 A30 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A31 1.53363 0.00095 0.00000 0.01031 0.00995 1.54358 A32 1.87387 -0.00033 0.00000 -0.00516 -0.00509 1.86879 A33 1.79553 0.00235 0.00000 0.01198 0.01198 1.80751 A34 2.26131 -0.00151 0.00000 -0.03793 -0.03789 2.22342 A35 1.98585 0.00117 0.00000 0.02800 0.02794 2.01379 A36 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90690 A37 1.87392 -0.00033 0.00000 -0.00524 -0.00517 1.86875 A38 1.53376 0.00095 0.00000 0.01017 0.00981 1.54357 A39 1.79546 0.00235 0.00000 0.01203 0.01202 1.80748 A40 2.26123 -0.00151 0.00000 -0.03784 -0.03780 2.22343 A41 1.90475 -0.00104 0.00000 0.00230 0.00217 1.90691 A42 1.98586 0.00117 0.00000 0.02800 0.02794 2.01380 A43 1.86701 0.00056 0.00000 -0.00234 -0.00279 1.86422 A44 1.86701 0.00056 0.00000 -0.00234 -0.00279 1.86422 A45 1.87083 0.00095 0.00000 0.00812 0.00773 1.87856 A46 1.91240 0.00062 0.00000 0.00446 0.00450 1.91690 A47 1.90458 0.00031 0.00000 0.00992 0.00986 1.91444 A48 1.91241 0.00062 0.00000 0.00444 0.00448 1.91689 A49 1.90458 0.00032 0.00000 0.00992 0.00986 1.91444 A50 1.95702 -0.00267 0.00000 -0.03492 -0.03490 1.92212 D1 -0.03864 -0.00111 0.00000 -0.04820 -0.04816 -0.08680 D2 -2.96078 -0.00040 0.00000 -0.01783 -0.01777 -2.97855 D3 -2.76074 0.00062 0.00000 -0.04241 -0.04242 -2.80316 D4 0.60030 0.00134 0.00000 -0.01204 -0.01203 0.58827 D5 1.77953 -0.00043 0.00000 -0.03382 -0.03376 1.74577 D6 -1.14261 0.00029 0.00000 -0.00345 -0.00337 -1.14598 D7 2.97582 0.00053 0.00000 0.02098 0.02097 2.99679 D8 -1.20538 0.00072 0.00000 0.02392 0.02393 -1.18146 D9 0.79589 0.00059 0.00000 0.02290 0.02292 0.81881 D10 -0.56953 -0.00117 0.00000 0.01223 0.01220 -0.55733 D11 1.53245 -0.00098 0.00000 0.01517 0.01516 1.54761 D12 -2.74947 -0.00111 0.00000 0.01415 0.01415 -2.73532 D13 1.20498 0.00032 0.00000 0.01001 0.00996 1.21494 D14 -2.97623 0.00051 0.00000 0.01295 0.01292 -2.96331 D15 -0.97495 0.00038 0.00000 0.01194 0.01191 -0.96304 D16 3.11877 -0.00030 0.00000 -0.00883 -0.00881 3.10996 D17 -0.87789 -0.00164 0.00000 -0.04664 -0.04665 -0.92454 D18 1.11038 -0.00007 0.00000 -0.01476 -0.01460 1.09579 D19 0.99555 -0.00027 0.00000 -0.00266 -0.00262 0.99293 D20 -3.00112 -0.00161 0.00000 -0.04047 -0.04046 -3.04158 D21 -1.01284 -0.00004 0.00000 -0.00858 -0.00841 -1.02125 D22 -1.12466 -0.00043 0.00000 -0.00436 -0.00437 -1.12903 D23 1.16186 -0.00176 0.00000 -0.04217 -0.04221 1.11965 D24 -3.13305 -0.00020 0.00000 -0.01028 -0.01016 3.13998 D25 2.92308 -0.00073 0.00000 -0.03052 -0.03058 2.89250 D26 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D27 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D28 -2.92319 0.00073 0.00000 0.03060 0.03066 -2.89253 D29 2.96077 0.00040 0.00000 0.01788 0.01781 2.97858 D30 -0.60030 -0.00134 0.00000 0.01198 0.01197 -0.58833 D31 1.14270 -0.00029 0.00000 0.00341 0.00333 1.14603 D32 0.03861 0.00111 0.00000 0.04828 0.04823 0.08684 D33 2.76072 -0.00062 0.00000 0.04238 0.04240 2.80312 D34 -1.77946 0.00043 0.00000 0.03381 0.03375 -1.74571 D35 2.74980 0.00111 0.00000 -0.01426 -0.01426 2.73554 D36 -1.53211 0.00098 0.00000 -0.01528 -0.01527 -1.54738 D37 0.56983 0.00117 0.00000 -0.01231 -0.01228 0.55754 D38 -0.79553 -0.00059 0.00000 -0.02311 -0.02312 -0.81865 D39 1.20574 -0.00072 0.00000 -0.02412 -0.02413 1.18161 D40 -2.97551 -0.00053 0.00000 -0.02115 -0.02115 -2.99665 D41 0.97533 -0.00038 0.00000 -0.01214 -0.01211 0.96322 D42 2.97660 -0.00051 0.00000 -0.01315 -0.01312 2.96349 D43 -1.20465 -0.00032 0.00000 -0.01018 -0.01013 -1.21478 D44 3.00084 0.00161 0.00000 0.04067 0.04067 3.04151 D45 -0.99580 0.00028 0.00000 0.00283 0.00280 -0.99300 D46 1.01260 0.00004 0.00000 0.00876 0.00858 1.02119 D47 0.87761 0.00164 0.00000 0.04684 0.04685 0.92447 D48 -3.11903 0.00031 0.00000 0.00901 0.00899 -3.11005 D49 -1.11063 0.00007 0.00000 0.01493 0.01477 -1.09586 D50 -1.16217 0.00176 0.00000 0.04239 0.04243 -1.11974 D51 1.12437 0.00043 0.00000 0.00455 0.00457 1.12894 D52 3.13278 0.00020 0.00000 0.01048 0.01035 -3.14006 D53 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00013 D54 -2.09017 -0.00050 0.00000 -0.00428 -0.00428 -2.09445 D55 2.17665 -0.00067 0.00000 -0.00599 -0.00601 2.17064 D56 -2.17712 0.00068 0.00000 0.00617 0.00619 -2.17093 D57 2.01609 0.00017 0.00000 0.00183 0.00184 2.01794 D58 -0.00027 0.00000 0.00000 0.00012 0.00012 -0.00015 D59 2.08971 0.00050 0.00000 0.00444 0.00445 2.09415 D60 -0.00027 0.00000 0.00000 0.00010 0.00010 -0.00016 D61 -2.01663 -0.00017 0.00000 -0.00161 -0.00162 -2.01825 D62 0.00013 0.00000 0.00000 -0.00009 -0.00009 0.00003 D63 -1.78024 -0.00026 0.00000 0.00930 0.00925 -1.77099 D64 1.93446 0.00207 0.00000 0.01232 0.01228 1.94674 D65 1.78031 0.00026 0.00000 -0.00926 -0.00921 1.77109 D66 -0.00006 0.00000 0.00000 0.00013 0.00013 0.00007 D67 -2.56855 0.00234 0.00000 0.00315 0.00316 -2.56539 D68 -1.93427 -0.00207 0.00000 -0.01249 -0.01245 -1.94672 D69 2.56855 -0.00234 0.00000 -0.00310 -0.00311 2.56544 D70 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D71 -1.90338 -0.00032 0.00000 -0.03270 -0.03267 -1.93605 D72 2.74990 -0.00275 0.00000 -0.05686 -0.05712 2.69277 D73 0.08261 0.00001 0.00000 -0.03187 -0.03176 0.05085 D74 1.90330 0.00032 0.00000 0.03275 0.03272 1.93602 D75 -0.08271 -0.00002 0.00000 0.03199 0.03188 -0.05083 D76 -2.74987 0.00275 0.00000 0.05678 0.05704 -2.69283 D77 -0.13180 -0.00016 0.00000 0.05045 0.05044 -0.08136 D78 1.94212 0.00147 0.00000 0.06289 0.06287 2.00499 D79 -2.19217 -0.00123 0.00000 0.02884 0.02881 -2.16336 D80 0.13184 0.00016 0.00000 -0.05049 -0.05049 0.08135 D81 -1.94208 -0.00147 0.00000 -0.06294 -0.06293 -2.00501 D82 2.19220 0.00123 0.00000 -0.02889 -0.02885 2.16335 Item Value Threshold Converged? Maximum Force 0.003878 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.217488 0.001800 NO RMS Displacement 0.035018 0.001200 NO Predicted change in Energy=-9.703556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065592 -1.365614 0.348433 2 1 0 0.923348 -2.443278 0.285901 3 6 0 0.706035 -0.705287 1.509766 4 1 0 0.213406 -1.245795 2.314582 5 6 0 0.706093 0.705826 1.509486 6 1 0 0.213495 1.246699 2.314076 7 6 0 1.065721 1.365639 0.347880 8 1 0 0.923601 2.443293 0.284900 9 6 0 2.110477 0.778692 -0.578447 10 1 0 1.982301 1.172915 -1.595498 11 1 0 3.095633 1.137539 -0.249969 12 6 0 2.110334 -0.779153 -0.578214 13 1 0 3.095477 -1.138087 -0.249790 14 1 0 1.981928 -1.173657 -1.595127 15 6 0 -0.701455 0.690905 -0.956564 16 1 0 -0.339187 1.346830 -1.734835 17 6 0 -0.701534 -0.691160 -0.956342 18 1 0 -0.339289 -1.347390 -1.734366 19 8 0 -1.813255 1.149220 -0.261263 20 8 0 -1.813363 -1.149142 -0.260886 21 6 0 -2.486805 0.000155 0.241856 22 1 0 -2.454673 0.000331 1.338591 23 1 0 -3.530062 0.000147 -0.106220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088808 0.000000 3 C 1.383477 2.136745 0.000000 4 H 2.146234 2.460392 1.087457 0.000000 5 C 2.401697 3.385442 1.411113 2.167890 0.000000 6 H 3.378461 4.270048 2.167893 2.492494 1.087456 7 C 2.731253 3.812080 2.401684 3.378453 1.383479 8 H 3.812082 4.886570 3.385437 4.270053 2.136752 9 C 2.559090 3.540828 2.921521 4.008372 2.517354 10 H 3.326162 4.211638 3.846968 4.926244 3.389367 11 H 3.277946 4.222349 3.493258 4.534803 2.998660 12 C 1.514628 2.219221 2.517374 3.490611 2.921567 13 H 2.128397 2.590103 2.998798 3.859267 3.493455 14 H 2.157300 2.504155 3.389341 4.291702 3.846926 15 C 3.009110 3.742567 3.164358 3.910010 2.839510 16 H 3.697400 4.476862 3.978833 4.839922 3.468302 17 C 2.297838 2.693200 2.839566 3.441465 3.164379 18 H 2.512384 2.622347 3.468341 4.087759 3.978831 19 O 3.870901 4.549113 3.594796 4.059363 3.111152 20 O 2.950679 3.076256 3.111202 3.278745 3.594827 21 C 3.807388 4.195408 3.507060 3.624875 3.507058 22 H 3.903649 4.300047 3.243034 3.102262 3.243049 23 H 4.815812 5.094796 4.588416 4.628845 4.588409 6 7 8 9 10 6 H 0.000000 7 C 2.146244 0.000000 8 H 2.460415 1.088808 0.000000 9 C 3.490597 1.514630 2.219220 0.000000 10 H 4.291723 2.157309 2.504117 1.098286 0.000000 11 H 3.859140 2.128379 2.590135 1.098727 1.746771 12 C 4.008419 2.559102 3.540828 1.557845 2.204956 13 H 4.535023 3.278073 4.222466 2.179973 2.896691 14 H 4.926190 3.326069 4.211518 2.204956 2.346572 15 C 3.441384 2.297771 2.693122 2.838599 2.800557 16 H 4.087684 2.512334 2.622250 2.767828 2.332160 17 C 3.910014 3.009088 3.742532 3.195415 3.329605 18 H 4.839912 3.697340 4.476785 3.443505 3.429432 19 O 3.278656 2.950660 3.076248 3.953931 4.023306 20 O 4.059388 3.870897 4.549115 4.383368 4.645450 21 C 3.624856 3.807391 4.195431 4.734345 4.972338 22 H 3.102277 3.903683 4.300123 5.012133 5.447070 23 H 4.628816 4.815807 5.094807 5.713564 5.829192 11 12 13 14 15 11 H 0.000000 12 C 2.179970 0.000000 13 H 2.275626 1.098728 0.000000 14 H 2.896795 1.098286 1.746765 0.000000 15 C 3.888013 3.195369 4.273341 3.329400 0.000000 16 H 3.747883 3.443506 4.491892 3.429279 1.080362 17 C 4.273358 2.838543 3.887963 2.800325 1.382065 18 H 4.491881 2.767713 3.747719 2.331871 2.211512 19 O 4.908915 4.383336 5.415493 4.645252 1.389098 20 O 5.415466 3.953857 4.908865 4.023063 2.259663 21 C 5.718317 4.734292 5.718320 4.972114 2.258499 22 H 5.884102 5.012088 5.884141 5.446868 2.969579 23 H 6.724148 5.713507 6.724133 5.828954 3.033356 16 17 18 19 20 16 H 0.000000 17 C 2.211504 0.000000 18 H 2.694220 1.080361 0.000000 19 O 2.093643 2.259659 3.252025 0.000000 20 O 3.252015 1.389090 2.093643 2.298363 0.000000 21 C 3.214514 2.258492 3.214522 1.423780 1.423783 22 H 3.966647 2.969574 3.966643 2.071448 2.071447 23 H 3.827222 3.033345 3.827238 2.071674 2.071677 21 22 23 21 C 0.000000 22 H 1.097205 0.000000 23 H 1.099793 1.801095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079790 -1.365614 0.295630 2 1 0 0.934963 -2.443275 0.239303 3 6 0 0.771923 -0.705461 1.471820 4 1 0 0.315395 -1.246100 2.297564 5 6 0 0.771912 0.705653 1.471733 6 1 0 0.315361 1.246393 2.297396 7 6 0 1.079785 1.365639 0.295448 8 1 0 0.934975 2.443295 0.238964 9 6 0 2.082571 0.778866 -0.676263 10 1 0 1.909521 1.173221 -1.686595 11 1 0 3.081277 1.137714 -0.391629 12 6 0 2.082501 -0.778979 -0.676238 13 1 0 3.081221 -1.137912 -0.391757 14 1 0 1.909259 -1.173351 -1.686530 15 6 0 -0.743330 0.691000 -0.929651 16 1 0 -0.415865 1.347048 -1.723094 17 6 0 -0.743343 -0.691064 -0.929616 18 1 0 -0.415838 -1.347172 -1.722991 19 8 0 -1.823307 1.149170 -0.185794 20 8 0 -1.823306 -1.149192 -0.185728 21 6 0 -2.473899 0.000006 0.346466 22 1 0 -2.393290 0.000034 1.440706 23 1 0 -3.531531 -0.000003 0.044873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282662 1.0116434 0.9431678 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 650.1559846567 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000062 -0.008536 -0.000015 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) = -500.490150497 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.000536701 0.000003073 -0.000936617 2 1 0.000219963 -0.000046211 0.000260043 3 6 0.000390721 0.000459999 0.000594777 4 1 0.000032141 0.000000413 0.000053172 5 6 0.000391359 -0.000460272 0.000593159 6 1 0.000032227 -0.000000457 0.000053317 7 6 -0.000537184 -0.000003401 -0.000934154 8 1 0.000219851 0.000046328 0.000260780 9 6 0.000500413 0.000109889 0.000201908 10 1 -0.000090799 -0.000019541 0.000022802 11 1 0.000050142 0.000021953 -0.000075261 12 6 0.000501885 -0.000109382 0.000202707 13 1 0.000049996 -0.000021415 -0.000074513 14 1 -0.000089965 0.000019127 0.000022606 15 6 0.000667730 0.001226481 0.000487294 16 1 -0.000239606 -0.000254179 -0.000523325 17 6 0.000669081 -0.001226141 0.000492149 18 1 -0.000240117 0.000253415 -0.000523364 19 8 -0.000622275 -0.000156622 0.000094149 20 8 -0.000625799 0.000157440 0.000094029 21 6 -0.000488637 -0.000000419 0.000084345 22 1 -0.000191372 -0.000000048 -0.000208999 23 1 -0.000063056 -0.000000032 -0.000241005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226481 RMS 0.000400288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852142 RMS 0.000235178 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 0.00243 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02370 0.02528 0.02840 0.03203 0.03484 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07200 0.07239 0.07504 Eigenvalues --- 0.07567 0.07931 0.08525 0.09195 0.09511 Eigenvalues --- 0.09514 0.10061 0.10656 0.10973 0.11802 Eigenvalues --- 0.11865 0.12689 0.14570 0.18643 0.19016 Eigenvalues --- 0.23549 0.25515 0.25891 0.26127 0.28656 Eigenvalues --- 0.29808 0.29981 0.30415 0.31516 0.31909 Eigenvalues --- 0.32071 0.32739 0.33968 0.35271 0.35274 Eigenvalues --- 0.35974 0.36064 0.37505 0.38794 0.39116 Eigenvalues --- 0.41523 0.41715 0.43837 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 -0.56210 -0.56209 0.17461 -0.17457 -0.15437 D76 R18 D30 D4 D10 1 0.15434 0.12456 -0.11761 0.11760 -0.11192 RFO step: Lambda0=7.403738553D-06 Lambda=-1.89167937D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02404265 RMS(Int)= 0.00047917 Iteration 2 RMS(Cart)= 0.00057431 RMS(Int)= 0.00012009 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R2 2.61439 0.00051 0.00000 -0.00035 -0.00037 2.61402 R3 2.86223 0.00019 0.00000 0.00065 0.00068 2.86291 R4 4.34228 0.00050 0.00000 0.02101 0.02100 4.36329 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R6 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R7 2.05499 0.00002 0.00000 0.00001 0.00001 2.05500 R8 2.61440 0.00051 0.00000 -0.00039 -0.00041 2.61399 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86224 0.00019 0.00000 0.00062 0.00065 2.86288 R11 4.34216 0.00050 0.00000 0.02170 0.02170 4.36386 R12 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R14 2.94390 0.00001 0.00000 0.00065 0.00072 2.94462 R15 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R16 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R17 2.04159 0.00014 0.00000 0.00087 0.00087 2.04246 R18 2.61172 0.00085 0.00000 0.00047 0.00047 2.61220 R19 2.62502 0.00072 0.00000 0.00071 0.00072 2.62573 R20 2.04159 0.00014 0.00000 0.00089 0.00089 2.04248 R21 2.62500 0.00072 0.00000 0.00079 0.00080 2.62580 R22 2.69055 0.00007 0.00000 0.00000 -0.00002 2.69053 R23 2.69056 0.00007 0.00000 -0.00005 -0.00007 2.69049 R24 2.07342 -0.00021 0.00000 -0.00030 -0.00030 2.07312 R25 2.07831 0.00014 0.00000 0.00206 0.00206 2.08037 A1 2.07907 -0.00001 0.00000 -0.00176 -0.00179 2.07727 A2 2.02440 0.00000 0.00000 -0.00025 -0.00021 2.02419 A3 1.72889 -0.00001 0.00000 0.00567 0.00568 1.73457 A4 2.10368 -0.00013 0.00000 0.00018 0.00017 2.10385 A5 1.70791 0.00034 0.00000 -0.00020 -0.00017 1.70774 A6 1.64027 -0.00002 0.00000 -0.00090 -0.00094 1.63933 A7 2.09642 0.00003 0.00000 0.00037 0.00036 2.09678 A8 2.06817 0.00000 0.00000 0.00062 0.00064 2.06881 A9 2.09117 -0.00003 0.00000 -0.00045 -0.00047 2.09070 A10 2.09118 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A11 2.06815 0.00000 0.00000 0.00068 0.00070 2.06885 A12 2.09644 0.00003 0.00000 0.00034 0.00033 2.09676 A13 2.07907 -0.00001 0.00000 -0.00175 -0.00178 2.07729 A14 2.10365 -0.00013 0.00000 0.00029 0.00028 2.10393 A15 1.70792 0.00034 0.00000 -0.00034 -0.00030 1.70761 A16 2.02440 0.00000 0.00000 -0.00023 -0.00019 2.02421 A17 1.72887 -0.00001 0.00000 0.00569 0.00570 1.73457 A18 1.64036 -0.00002 0.00000 -0.00111 -0.00116 1.63920 A19 1.92490 -0.00007 0.00000 -0.00137 -0.00136 1.92354 A20 1.88501 0.00007 0.00000 0.00084 0.00085 1.88586 A21 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A22 1.83823 0.00000 0.00000 -0.00005 -0.00005 1.83818 A23 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A24 1.90354 -0.00002 0.00000 0.00127 0.00126 1.90480 A25 1.96855 0.00000 0.00000 0.00044 0.00042 1.96898 A26 1.88504 0.00007 0.00000 0.00079 0.00079 1.88583 A27 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92354 A28 1.90355 -0.00002 0.00000 0.00127 0.00127 1.90481 A29 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A30 1.83822 0.00000 0.00000 -0.00002 -0.00002 1.83820 A31 1.54358 -0.00001 0.00000 0.00351 0.00347 1.54705 A32 1.86879 -0.00012 0.00000 -0.00125 -0.00124 1.86755 A33 1.80751 0.00078 0.00000 0.00146 0.00158 1.80910 A34 2.22342 -0.00006 0.00000 -0.00592 -0.00585 2.21756 A35 2.01379 0.00004 0.00000 0.00363 0.00374 2.01753 A36 1.90690 -0.00029 0.00000 0.00032 0.00011 1.90701 A37 1.86875 -0.00012 0.00000 -0.00107 -0.00106 1.86769 A38 1.54357 -0.00001 0.00000 0.00372 0.00369 1.54725 A39 1.80748 0.00078 0.00000 0.00150 0.00162 1.80910 A40 2.22343 -0.00006 0.00000 -0.00604 -0.00597 2.21746 A41 1.90691 -0.00029 0.00000 0.00026 0.00004 1.90696 A42 2.01380 0.00004 0.00000 0.00356 0.00367 2.01747 A43 1.86422 0.00037 0.00000 0.00223 0.00140 1.86562 A44 1.86422 0.00037 0.00000 0.00223 0.00141 1.86563 A45 1.87856 -0.00015 0.00000 0.00154 0.00089 1.87945 A46 1.91690 0.00009 0.00000 -0.00183 -0.00166 1.91524 A47 1.91444 -0.00002 0.00000 0.00094 0.00109 1.91553 A48 1.91689 0.00009 0.00000 -0.00179 -0.00162 1.91527 A49 1.91444 -0.00002 0.00000 0.00094 0.00109 1.91553 A50 1.92212 0.00001 0.00000 0.00023 0.00022 1.92233 D1 -0.08680 -0.00014 0.00000 -0.00505 -0.00505 -0.09185 D2 -2.97855 -0.00011 0.00000 -0.00741 -0.00739 -2.98594 D3 -2.80316 0.00020 0.00000 -0.00014 -0.00015 -2.80331 D4 0.58827 0.00023 0.00000 -0.00249 -0.00249 0.58578 D5 1.74577 0.00005 0.00000 0.00101 0.00103 1.74680 D6 -1.14598 0.00008 0.00000 -0.00135 -0.00131 -1.14730 D7 2.99679 0.00011 0.00000 0.00738 0.00739 3.00418 D8 -1.18146 0.00013 0.00000 0.00978 0.00978 -1.17167 D9 0.81881 0.00014 0.00000 0.00949 0.00949 0.82830 D10 -0.55733 -0.00022 0.00000 0.00225 0.00226 -0.55507 D11 1.54761 -0.00020 0.00000 0.00465 0.00465 1.55226 D12 -2.73532 -0.00020 0.00000 0.00436 0.00436 -2.73096 D13 1.21494 0.00014 0.00000 0.00150 0.00151 1.21645 D14 -2.96331 0.00016 0.00000 0.00390 0.00391 -2.95940 D15 -0.96304 0.00016 0.00000 0.00361 0.00361 -0.95943 D16 3.10996 -0.00003 0.00000 -0.00065 -0.00070 3.10926 D17 -0.92454 -0.00012 0.00000 -0.00593 -0.00593 -0.93047 D18 1.09579 -0.00001 0.00000 -0.00118 -0.00105 1.09474 D19 0.99293 -0.00011 0.00000 -0.00022 -0.00026 0.99267 D20 -3.04158 -0.00020 0.00000 -0.00550 -0.00549 -3.04707 D21 -1.02125 -0.00009 0.00000 -0.00075 -0.00061 -1.02186 D22 -1.12903 -0.00003 0.00000 -0.00019 -0.00021 -1.12924 D23 1.11965 -0.00012 0.00000 -0.00547 -0.00544 1.11421 D24 3.13998 -0.00001 0.00000 -0.00072 -0.00056 3.13941 D25 2.89250 -0.00002 0.00000 0.00249 0.00247 2.89497 D26 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D27 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D28 -2.89253 0.00002 0.00000 -0.00251 -0.00249 -2.89502 D29 2.97858 0.00011 0.00000 0.00727 0.00725 2.98583 D30 -0.58833 -0.00023 0.00000 0.00273 0.00273 -0.58560 D31 1.14603 -0.00008 0.00000 0.00127 0.00123 1.14726 D32 0.08684 0.00014 0.00000 0.00486 0.00485 0.09169 D33 2.80312 -0.00020 0.00000 0.00031 0.00033 2.80345 D34 -1.74571 -0.00005 0.00000 -0.00115 -0.00117 -1.74688 D35 2.73554 0.00020 0.00000 -0.00496 -0.00496 2.73058 D36 -1.54738 0.00020 0.00000 -0.00527 -0.00527 -1.55265 D37 0.55754 0.00022 0.00000 -0.00285 -0.00285 0.55469 D38 -0.81865 -0.00014 0.00000 -0.00973 -0.00974 -0.82839 D39 1.18161 -0.00013 0.00000 -0.01004 -0.01004 1.17157 D40 -2.99665 -0.00011 0.00000 -0.00762 -0.00763 -3.00428 D41 0.96322 -0.00016 0.00000 -0.00394 -0.00395 0.95928 D42 2.96349 -0.00016 0.00000 -0.00425 -0.00425 2.95923 D43 -1.21478 -0.00014 0.00000 -0.00182 -0.00183 -1.21661 D44 3.04151 0.00020 0.00000 0.00542 0.00540 3.04691 D45 -0.99300 0.00011 0.00000 0.00014 0.00018 -0.99282 D46 1.02119 0.00009 0.00000 0.00065 0.00051 1.02170 D47 0.92447 0.00012 0.00000 0.00587 0.00587 0.93033 D48 -3.11005 0.00003 0.00000 0.00059 0.00065 -3.10940 D49 -1.09586 0.00001 0.00000 0.00110 0.00098 -1.09488 D50 -1.11974 0.00012 0.00000 0.00543 0.00540 -1.11434 D51 1.12894 0.00003 0.00000 0.00016 0.00018 1.12912 D52 -3.14006 0.00001 0.00000 0.00066 0.00051 -3.13955 D53 -0.00013 0.00000 0.00000 0.00036 0.00036 0.00022 D54 -2.09445 -0.00007 0.00000 -0.00179 -0.00178 -2.09624 D55 2.17064 -0.00007 0.00000 -0.00192 -0.00191 2.16873 D56 -2.17093 0.00007 0.00000 0.00266 0.00265 -2.16828 D57 2.01794 0.00000 0.00000 0.00051 0.00051 2.01845 D58 -0.00015 0.00000 0.00000 0.00038 0.00038 0.00023 D59 2.09415 0.00007 0.00000 0.00256 0.00256 2.09671 D60 -0.00016 0.00000 0.00000 0.00042 0.00042 0.00025 D61 -2.01825 0.00000 0.00000 0.00029 0.00029 -2.01797 D62 0.00003 0.00000 0.00000 0.00006 0.00005 0.00009 D63 -1.77099 0.00014 0.00000 -0.00122 -0.00121 -1.77219 D64 1.94674 0.00071 0.00000 0.00138 0.00143 1.94817 D65 1.77109 -0.00014 0.00000 0.00094 0.00093 1.77203 D66 0.00007 0.00000 0.00000 -0.00033 -0.00033 -0.00026 D67 -2.56539 0.00058 0.00000 0.00227 0.00231 -2.56308 D68 -1.94672 -0.00071 0.00000 -0.00117 -0.00121 -1.94793 D69 2.56544 -0.00058 0.00000 -0.00244 -0.00247 2.56297 D70 -0.00001 0.00000 0.00000 0.00016 0.00016 0.00015 D71 -1.93605 -0.00018 0.00000 -0.04173 -0.04171 -1.97776 D72 2.69277 -0.00058 0.00000 -0.04748 -0.04753 2.64524 D73 0.05085 -0.00006 0.00000 -0.04230 -0.04230 0.00855 D74 1.93602 0.00018 0.00000 0.04167 0.04166 1.97768 D75 -0.05083 0.00006 0.00000 0.04204 0.04205 -0.00878 D76 -2.69283 0.00058 0.00000 0.04767 0.04772 -2.64510 D77 -0.08136 0.00009 0.00000 0.06755 0.06754 -0.01382 D78 2.00499 0.00016 0.00000 0.06527 0.06517 2.07016 D79 -2.16336 0.00022 0.00000 0.06498 0.06507 -2.09829 D80 0.08135 -0.00009 0.00000 -0.06745 -0.06744 0.01391 D81 -2.00501 -0.00016 0.00000 -0.06514 -0.06504 -2.07005 D82 2.16335 -0.00022 0.00000 -0.06489 -0.06498 2.09838 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179578 0.001800 NO RMS Displacement 0.024000 0.001200 NO Predicted change in Energy=-9.466685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079151 -1.366491 0.354367 2 1 0 0.941906 -2.445214 0.297944 3 6 0 0.729130 -0.705473 1.517984 4 1 0 0.244774 -1.245522 2.328117 5 6 0 0.729298 0.706017 1.517735 6 1 0 0.245067 1.246458 2.327682 7 6 0 1.079519 1.366578 0.353940 8 1 0 0.942435 2.445299 0.297116 9 6 0 2.114553 0.778879 -0.583321 10 1 0 1.973285 1.171950 -1.599116 11 1 0 3.103423 1.139121 -0.267544 12 6 0 2.114468 -0.779347 -0.582948 13 1 0 3.103213 -1.139555 -0.266752 14 1 0 1.973387 -1.172879 -1.598589 15 6 0 -0.708517 0.691043 -0.941911 16 1 0 -0.352077 1.342225 -1.727465 17 6 0 -0.708487 -0.691272 -0.941662 18 1 0 -0.352188 -1.342634 -1.727139 19 8 0 -1.815379 1.149551 -0.238154 20 8 0 -1.815481 -1.149524 -0.237872 21 6 0 -2.517910 0.000089 0.222607 22 1 0 -2.549701 0.000246 1.319195 23 1 0 -3.540050 0.000083 -0.186264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088882 0.000000 3 C 1.383280 2.135526 0.000000 4 H 2.146278 2.459036 1.087460 0.000000 5 C 2.402314 3.385757 1.411490 2.167945 0.000000 6 H 3.378931 4.270114 2.167941 2.491980 1.087462 7 C 2.733069 3.814687 2.402325 3.378941 1.383262 8 H 3.814671 4.890514 3.385762 4.270112 2.135519 9 C 2.560064 3.542105 2.922016 4.008833 2.517672 10 H 3.325546 4.212654 3.845640 4.924945 3.388119 11 H 3.280631 4.223670 3.496842 4.538265 3.001877 12 C 1.514985 2.219456 2.517644 3.491042 2.921963 13 H 2.129347 2.587446 3.001663 3.862027 3.496570 14 H 2.156660 2.505919 3.388166 4.290968 3.845709 15 C 3.018202 3.754630 3.173038 3.918180 2.849104 16 H 3.703995 4.485685 3.986855 4.847722 3.479289 17 C 2.308952 2.708641 2.848999 3.450703 3.173054 18 H 2.526256 2.644112 3.479374 4.100110 3.986952 19 O 3.880703 4.562057 3.605504 4.070179 3.123339 20 O 2.962552 3.093396 3.123340 3.292137 3.605702 21 C 3.850162 4.237394 3.566382 3.690141 3.566517 22 H 3.995926 4.383440 3.359805 3.221638 3.359965 23 H 4.847352 5.128535 4.650609 4.711532 4.650729 6 7 8 9 10 6 H 0.000000 7 C 2.146252 0.000000 8 H 2.459013 1.088881 0.000000 9 C 3.491067 1.514973 2.219457 0.000000 10 H 4.290924 2.156646 2.505946 1.098318 0.000000 11 H 3.862243 2.129358 2.587434 1.098796 1.746818 12 C 4.008780 2.560053 3.542107 1.558226 2.204561 13 H 4.537968 3.280442 4.223516 2.181296 2.897410 14 H 4.925027 3.325689 4.212810 2.204553 2.344829 15 C 3.450804 2.309253 2.708919 2.847109 2.802722 16 H 4.099996 2.526322 2.644137 2.776813 2.335118 17 C 3.918249 3.018326 3.754756 3.203015 3.331027 18 H 4.847854 3.704120 4.485766 3.448761 3.427441 19 O 3.292164 2.962787 3.093705 3.962437 4.025754 20 O 4.070462 3.880983 4.562353 4.391269 4.647254 21 C 3.690368 3.850459 4.237758 4.766104 4.986258 22 H 3.221928 3.996225 4.383828 5.097166 5.508796 23 H 4.711739 4.847633 5.128880 5.721776 5.810877 11 12 13 14 15 11 H 0.000000 12 C 2.181291 0.000000 13 H 2.278676 1.098793 0.000000 14 H 2.897241 1.098316 1.746828 0.000000 15 C 3.896977 3.203146 4.282081 3.331372 0.000000 16 H 3.756741 3.448888 4.497993 3.427847 1.080825 17 C 4.281989 2.847017 3.896860 2.802846 1.382315 18 H 4.497864 2.776843 3.756830 2.335304 2.208936 19 O 4.918901 4.391267 5.425253 4.647495 1.389477 20 O 5.425347 3.962399 4.918789 4.025869 2.260249 21 C 5.756477 4.766064 5.756326 4.986417 2.259961 22 H 5.981019 5.097096 5.980787 5.508903 2.996625 23 H 6.740901 5.721752 6.740786 5.811066 3.010981 16 17 18 19 20 16 H 0.000000 17 C 2.208987 0.000000 18 H 2.684859 1.080832 0.000000 19 O 2.096765 2.260257 3.250999 0.000000 20 O 3.251038 1.389514 2.096768 2.299075 0.000000 21 C 3.208573 2.259980 3.208546 1.423768 1.423747 22 H 3.989060 2.996621 3.989053 2.070137 2.070146 23 H 3.786796 3.011037 3.786773 2.073273 2.073257 21 22 23 21 C 0.000000 22 H 1.097049 0.000000 23 H 1.100884 1.801998 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091853 -1.366510 0.293819 2 1 0 0.952179 -2.445229 0.243638 3 6 0 0.795365 -0.705590 1.472269 4 1 0 0.348537 -1.245710 2.303644 5 6 0 0.795515 0.705899 1.472129 6 1 0 0.348798 1.246270 2.303403 7 6 0 1.092188 1.366560 0.293602 8 1 0 0.952646 2.445285 0.243190 9 6 0 2.083317 0.778946 -0.690024 10 1 0 1.895778 1.172100 -1.698270 11 1 0 3.085581 1.139171 -0.419732 12 6 0 2.083256 -0.779280 -0.689777 13 1 0 3.085418 -1.139505 -0.419121 14 1 0 1.895915 -1.172728 -1.697942 15 6 0 -0.753190 0.691117 -0.919248 16 1 0 -0.433021 1.342366 -1.720215 17 6 0 -0.753142 -0.691198 -0.919114 18 1 0 -0.433105 -1.342493 -1.720106 19 8 0 -1.826740 1.149557 -0.165611 20 8 0 -1.826818 -1.149518 -0.165514 21 6 0 -2.507477 0.000051 0.326676 22 1 0 -2.489128 0.000117 1.423571 23 1 0 -3.547233 0.000070 -0.035062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294963 1.0021079 0.9342431 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 648.8464770147 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000024 -0.002196 0.000017 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) = -500.490278094 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056329 -0.000022051 0.000094328 2 1 -0.000003789 0.000013053 -0.000035349 3 6 0.000113706 -0.000068243 -0.000102078 4 1 -0.000006560 -0.000015908 -0.000027143 5 6 0.000114156 0.000066165 -0.000096247 6 1 -0.000005646 0.000015922 -0.000026904 7 6 0.000050449 0.000024691 0.000087526 8 1 -0.000001399 -0.000012512 -0.000033883 9 6 -0.000067501 -0.000080863 -0.000036105 10 1 0.000024822 -0.000015373 0.000009796 11 1 -0.000042362 -0.000015329 0.000016455 12 6 -0.000072049 0.000080057 -0.000036557 13 1 -0.000041766 0.000015345 0.000016621 14 1 0.000024785 0.000015356 0.000009518 15 6 -0.000085824 -0.000201739 -0.000084752 16 1 0.000047322 0.000072269 0.000103986 17 6 -0.000099507 0.000201579 -0.000092839 18 1 0.000050002 -0.000072876 0.000106830 19 8 0.000050238 -0.000158475 0.000188777 20 8 0.000058883 0.000156828 0.000189149 21 6 -0.000010300 0.000002137 0.000307991 22 1 -0.000162147 -0.000000202 -0.000377454 23 1 0.000008158 0.000000168 -0.000181665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377454 RMS 0.000100031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372203 RMS 0.000069623 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 --- -0.03892 0.00021 0.00082 0.00189 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07203 0.07504 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09505 Eigenvalues --- 0.09513 0.10050 0.10656 0.10970 0.11802 Eigenvalues --- 0.11868 0.12684 0.14569 0.18639 0.18994 Eigenvalues --- 0.23518 0.25514 0.25891 0.26096 0.28656 Eigenvalues --- 0.29783 0.29952 0.30415 0.31515 0.31908 Eigenvalues --- 0.32059 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35974 0.36064 0.37483 0.38794 0.39112 Eigenvalues --- 0.41521 0.41700 0.43827 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D72 1 -0.56186 -0.56183 0.17439 -0.17435 -0.15278 D76 R18 D30 D4 D10 1 0.15276 0.12467 -0.11759 0.11758 -0.11188 RFO step: Lambda0=2.246123532D-07 Lambda=-1.57675341D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03976617 RMS(Int)= 0.00179164 Iteration 2 RMS(Cart)= 0.00216061 RMS(Int)= 0.00050834 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00050834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R2 2.61402 -0.00015 0.00000 -0.00017 -0.00025 2.61377 R3 2.86291 -0.00005 0.00000 -0.00025 -0.00014 2.86277 R4 4.36329 0.00002 0.00000 -0.00017 -0.00021 4.36308 R5 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R6 2.66733 0.00005 0.00000 -0.00020 -0.00037 2.66696 R7 2.05500 -0.00001 0.00000 -0.00036 -0.00036 2.05465 R8 2.61399 -0.00015 0.00000 0.00016 0.00008 2.61407 R9 2.05769 -0.00001 0.00000 0.00010 0.00010 2.05778 R10 2.86288 -0.00005 0.00000 -0.00003 0.00009 2.86298 R11 4.36386 0.00002 0.00000 -0.00595 -0.00599 4.35786 R12 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07558 R13 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07622 R14 2.94462 -0.00011 0.00000 -0.00090 -0.00059 2.94403 R15 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07627 R16 2.07552 -0.00002 0.00000 0.00010 0.00010 2.07562 R17 2.04246 -0.00002 0.00000 0.00062 0.00062 2.04308 R18 2.61220 -0.00010 0.00000 0.00000 -0.00003 2.61217 R19 2.62573 0.00005 0.00000 0.00041 0.00046 2.62619 R20 2.04248 -0.00002 0.00000 0.00049 0.00049 2.04297 R21 2.62580 0.00005 0.00000 -0.00031 -0.00029 2.62552 R22 2.69053 -0.00012 0.00000 -0.00295 -0.00303 2.68750 R23 2.69049 -0.00011 0.00000 -0.00254 -0.00263 2.68786 R24 2.07312 -0.00037 0.00000 -0.00255 -0.00255 2.07057 R25 2.08037 0.00006 0.00000 0.00405 0.00405 2.08442 A1 2.07727 0.00002 0.00000 0.00000 -0.00011 2.07716 A2 2.02419 0.00000 0.00000 -0.00083 -0.00068 2.02351 A3 1.73457 0.00000 0.00000 0.00172 0.00176 1.73632 A4 2.10385 -0.00002 0.00000 0.00108 0.00104 2.10489 A5 1.70774 0.00006 0.00000 -0.00370 -0.00357 1.70417 A6 1.63933 -0.00007 0.00000 0.00156 0.00139 1.64072 A7 2.09678 -0.00003 0.00000 0.00031 0.00026 2.09705 A8 2.06881 0.00001 0.00000 0.00002 0.00011 2.06892 A9 2.09070 0.00002 0.00000 0.00043 0.00037 2.09107 A10 2.09069 0.00002 0.00000 0.00052 0.00046 2.09116 A11 2.06885 0.00000 0.00000 -0.00035 -0.00027 2.06859 A12 2.09676 -0.00003 0.00000 0.00048 0.00044 2.09720 A13 2.07729 0.00002 0.00000 -0.00018 -0.00028 2.07701 A14 2.10393 -0.00002 0.00000 0.00032 0.00028 2.10421 A15 1.70761 0.00006 0.00000 -0.00233 -0.00221 1.70541 A16 2.02421 0.00000 0.00000 -0.00100 -0.00086 2.02335 A17 1.73457 0.00000 0.00000 0.00168 0.00171 1.73628 A18 1.63920 -0.00007 0.00000 0.00284 0.00267 1.64187 A19 1.92354 0.00002 0.00000 -0.00018 -0.00016 1.92337 A20 1.88586 -0.00003 0.00000 -0.00010 -0.00008 1.88578 A21 1.96898 0.00001 0.00000 0.00001 -0.00003 1.96894 A22 1.83818 0.00001 0.00000 0.00001 0.00001 1.83819 A23 1.93703 -0.00001 0.00000 -0.00011 -0.00007 1.93696 A24 1.90480 0.00000 0.00000 0.00036 0.00035 1.90515 A25 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A26 1.88583 -0.00003 0.00000 0.00017 0.00018 1.88602 A27 1.92354 0.00002 0.00000 -0.00024 -0.00023 1.92332 A28 1.90481 0.00000 0.00000 0.00027 0.00025 1.90507 A29 1.93702 -0.00001 0.00000 -0.00001 0.00003 1.93705 A30 1.83820 0.00001 0.00000 -0.00019 -0.00020 1.83801 A31 1.54705 -0.00014 0.00000 0.00003 -0.00008 1.54697 A32 1.86755 0.00000 0.00000 0.00084 0.00086 1.86841 A33 1.80910 0.00017 0.00000 -0.00688 -0.00634 1.80276 A34 2.21756 0.00009 0.00000 0.00033 0.00058 2.21814 A35 2.01753 -0.00004 0.00000 0.00383 0.00431 2.02183 A36 1.90701 -0.00006 0.00000 -0.00098 -0.00188 1.90513 A37 1.86769 0.00000 0.00000 -0.00064 -0.00061 1.86708 A38 1.54725 -0.00014 0.00000 -0.00201 -0.00212 1.54514 A39 1.80910 0.00017 0.00000 -0.00698 -0.00644 1.80266 A40 2.21746 0.00009 0.00000 0.00140 0.00164 2.21910 A41 1.90696 -0.00005 0.00000 -0.00049 -0.00141 1.90555 A42 2.01747 -0.00004 0.00000 0.00440 0.00487 2.02234 A43 1.86562 0.00010 0.00000 0.00167 -0.00180 1.86381 A44 1.86563 0.00010 0.00000 0.00160 -0.00193 1.86370 A45 1.87945 -0.00010 0.00000 0.00051 -0.00225 1.87721 A46 1.91524 0.00006 0.00000 -0.00181 -0.00109 1.91414 A47 1.91553 -0.00001 0.00000 0.00210 0.00275 1.91828 A48 1.91527 0.00006 0.00000 -0.00221 -0.00149 1.91378 A49 1.91553 -0.00002 0.00000 0.00209 0.00274 1.91827 A50 1.92233 0.00000 0.00000 -0.00064 -0.00068 1.92165 D1 -0.09185 -0.00001 0.00000 0.00195 0.00197 -0.08988 D2 -2.98594 0.00000 0.00000 -0.00153 -0.00146 -2.98740 D3 -2.80331 -0.00002 0.00000 0.00153 0.00149 -2.80182 D4 0.58578 0.00000 0.00000 -0.00195 -0.00194 0.58384 D5 1.74680 0.00003 0.00000 0.00172 0.00182 1.74861 D6 -1.14730 0.00004 0.00000 -0.00176 -0.00161 -1.14891 D7 3.00418 -0.00001 0.00000 0.00224 0.00228 3.00646 D8 -1.17167 -0.00002 0.00000 0.00270 0.00270 -1.16898 D9 0.82830 -0.00002 0.00000 0.00244 0.00244 0.83074 D10 -0.55507 0.00000 0.00000 0.00283 0.00286 -0.55221 D11 1.55226 -0.00001 0.00000 0.00328 0.00328 1.55554 D12 -2.73096 -0.00001 0.00000 0.00302 0.00303 -2.72793 D13 1.21645 0.00003 0.00000 -0.00035 -0.00029 1.21616 D14 -2.95940 0.00001 0.00000 0.00010 0.00013 -2.95927 D15 -0.95943 0.00002 0.00000 -0.00016 -0.00013 -0.95956 D16 3.10926 0.00000 0.00000 0.00174 0.00151 3.11077 D17 -0.93047 0.00004 0.00000 0.00235 0.00234 -0.92813 D18 1.09474 -0.00002 0.00000 0.00573 0.00625 1.10099 D19 0.99267 -0.00003 0.00000 0.00232 0.00216 0.99482 D20 -3.04707 0.00001 0.00000 0.00293 0.00299 -3.04408 D21 -1.02186 -0.00005 0.00000 0.00631 0.00690 -1.01496 D22 -1.12924 -0.00001 0.00000 0.00151 0.00140 -1.12784 D23 1.11421 0.00003 0.00000 0.00212 0.00223 1.11644 D24 3.13941 -0.00003 0.00000 0.00550 0.00615 -3.13762 D25 2.89497 -0.00002 0.00000 0.00346 0.00341 2.89838 D26 -0.00005 0.00000 0.00000 0.00047 0.00047 0.00043 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.89502 0.00002 0.00000 -0.00298 -0.00293 -2.89795 D29 2.98583 0.00000 0.00000 0.00260 0.00253 2.98837 D30 -0.58560 0.00000 0.00000 0.00010 0.00008 -0.58552 D31 1.14726 -0.00004 0.00000 0.00209 0.00195 1.14921 D32 0.09169 0.00001 0.00000 -0.00040 -0.00041 0.09128 D33 2.80345 0.00002 0.00000 -0.00291 -0.00286 2.80058 D34 -1.74688 -0.00003 0.00000 -0.00091 -0.00100 -1.74788 D35 2.73058 0.00001 0.00000 0.00077 0.00077 2.73135 D36 -1.55265 0.00001 0.00000 0.00064 0.00064 -1.55200 D37 0.55469 0.00000 0.00000 0.00103 0.00100 0.55569 D38 -0.82839 0.00002 0.00000 -0.00148 -0.00149 -0.82988 D39 1.17157 0.00002 0.00000 -0.00161 -0.00161 1.16996 D40 -3.00428 0.00001 0.00000 -0.00121 -0.00125 -3.00553 D41 0.95928 -0.00002 0.00000 0.00169 0.00166 0.96094 D42 2.95923 -0.00001 0.00000 0.00156 0.00154 2.96077 D43 -1.21661 -0.00003 0.00000 0.00196 0.00190 -1.21472 D44 3.04691 -0.00001 0.00000 -0.00126 -0.00132 3.04558 D45 -0.99282 0.00003 0.00000 -0.00071 -0.00055 -0.99337 D46 1.02170 0.00005 0.00000 -0.00459 -0.00517 1.01652 D47 0.93033 -0.00004 0.00000 -0.00087 -0.00086 0.92947 D48 -3.10940 0.00000 0.00000 -0.00032 -0.00009 -3.10948 D49 -1.09488 0.00002 0.00000 -0.00420 -0.00471 -1.09959 D50 -1.11434 -0.00003 0.00000 -0.00074 -0.00086 -1.11519 D51 1.12912 0.00001 0.00000 -0.00019 -0.00008 1.12904 D52 -3.13955 0.00003 0.00000 -0.00407 -0.00470 3.13893 D53 0.00022 0.00000 0.00000 -0.00228 -0.00228 -0.00205 D54 -2.09624 0.00002 0.00000 -0.00268 -0.00266 -2.09889 D55 2.16873 0.00003 0.00000 -0.00260 -0.00259 2.16614 D56 -2.16828 -0.00003 0.00000 -0.00197 -0.00199 -2.17026 D57 2.01845 0.00000 0.00000 -0.00237 -0.00236 2.01608 D58 0.00023 0.00000 0.00000 -0.00229 -0.00229 -0.00207 D59 2.09671 -0.00002 0.00000 -0.00214 -0.00216 2.09455 D60 0.00025 0.00000 0.00000 -0.00254 -0.00254 -0.00229 D61 -2.01797 0.00000 0.00000 -0.00246 -0.00247 -2.02044 D62 0.00009 0.00000 0.00000 -0.00093 -0.00093 -0.00084 D63 -1.77219 0.00014 0.00000 0.00163 0.00164 -1.77055 D64 1.94817 0.00017 0.00000 -0.00957 -0.00934 1.93883 D65 1.77203 -0.00014 0.00000 -0.00003 -0.00005 1.77197 D66 -0.00026 0.00000 0.00000 0.00253 0.00253 0.00227 D67 -2.56308 0.00003 0.00000 -0.00867 -0.00846 -2.57154 D68 -1.94793 -0.00018 0.00000 0.00707 0.00685 -1.94109 D69 2.56297 -0.00003 0.00000 0.00963 0.00942 2.57239 D70 0.00015 0.00000 0.00000 -0.00156 -0.00156 -0.00142 D71 -1.97776 -0.00013 0.00000 -0.08293 -0.08277 -2.06053 D72 2.64524 -0.00005 0.00000 -0.08061 -0.08070 2.56454 D73 0.00855 -0.00006 0.00000 -0.08575 -0.08565 -0.07710 D74 1.97768 0.00013 0.00000 0.08387 0.08369 2.06137 D75 -0.00878 0.00007 0.00000 0.08822 0.08811 0.07932 D76 -2.64510 0.00005 0.00000 0.07932 0.07940 -2.56571 D77 -0.01382 0.00010 0.00000 0.13871 0.13862 0.12480 D78 2.07016 0.00016 0.00000 0.13532 0.13489 2.20505 D79 -2.09829 0.00019 0.00000 0.13470 0.13509 -1.96320 D80 0.01391 -0.00010 0.00000 -0.13964 -0.13955 -0.12564 D81 -2.07005 -0.00016 0.00000 -0.13650 -0.13607 -2.20612 D82 2.09838 -0.00019 0.00000 -0.13562 -0.13601 1.96237 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.303310 0.001800 NO RMS Displacement 0.039650 0.001200 NO Predicted change in Energy=-9.099250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095257 -1.366651 0.357363 2 1 0 0.959255 -2.445698 0.303377 3 6 0 0.758977 -0.705709 1.524909 4 1 0 0.287772 -1.246272 2.342188 5 6 0 0.758228 0.705587 1.524569 6 1 0 0.286479 1.246118 2.341541 7 6 0 1.093409 1.365990 0.356215 8 1 0 0.957131 2.444993 0.301894 9 6 0 2.116808 0.778841 -0.594155 10 1 0 1.962683 1.172431 -1.607914 11 1 0 3.109333 1.139226 -0.290612 12 6 0 2.116707 -0.779070 -0.594659 13 1 0 3.109928 -1.139696 -0.293609 14 1 0 1.960439 -1.172080 -1.608334 15 6 0 -0.712005 0.690857 -0.909761 16 1 0 -0.367959 1.342418 -1.700958 17 6 0 -0.713074 -0.691442 -0.909434 18 1 0 -0.368512 -1.344694 -1.698928 19 8 0 -1.802769 1.147894 -0.179913 20 8 0 -1.803069 -1.146877 -0.178121 21 6 0 -2.554721 0.001017 0.196649 22 1 0 -2.710206 0.001684 1.281258 23 1 0 -3.526274 0.000760 -0.325613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088923 0.000000 3 C 1.383146 2.135372 0.000000 4 H 2.146172 2.458915 1.087285 0.000000 5 C 2.402110 3.385605 1.411296 2.167852 0.000000 6 H 3.379000 4.270391 2.167895 2.492390 1.087273 7 C 2.732642 3.814414 2.402005 3.378913 1.383304 8 H 3.814549 4.890692 3.385551 4.270396 2.135423 9 C 2.559705 3.541631 2.921990 4.008562 2.517955 10 H 3.325910 4.213165 3.845893 4.925318 3.388378 11 H 3.279603 4.222243 3.496295 4.536898 3.001770 12 C 1.514912 2.218967 2.518209 3.491182 2.922464 13 H 2.129360 2.586007 3.003719 3.863076 3.498763 14 H 2.156470 2.505815 3.387953 4.290681 3.845261 15 C 3.017472 3.755368 3.168880 3.914996 2.843899 16 H 3.703612 4.486500 3.983846 4.845445 3.475324 17 C 2.308841 2.710168 2.844849 3.447112 3.168721 18 H 2.524171 2.642802 3.474574 4.095244 3.982981 19 O 3.874294 4.558096 3.592325 4.057510 3.107990 20 O 2.955561 3.090180 3.107897 3.276196 3.590407 21 C 3.901113 4.283203 3.639276 3.773438 3.638052 22 H 4.148188 4.517839 3.548943 3.416261 3.547494 23 H 4.867732 5.147888 4.720901 4.818630 4.719842 6 7 8 9 10 6 H 0.000000 7 C 2.146398 0.000000 8 H 2.459113 1.088931 0.000000 9 C 3.490954 1.515022 2.218967 0.000000 10 H 4.291070 2.156595 2.505576 1.098351 0.000000 11 H 3.861109 2.129262 2.586129 1.098690 1.746766 12 C 4.009038 2.559800 3.541610 1.557911 2.204260 13 H 4.539603 3.281324 4.223643 2.181147 2.896463 14 H 4.924564 3.324604 4.211747 2.204338 2.344512 15 C 3.446193 2.306083 2.707603 2.847724 2.805938 16 H 4.096262 2.523512 2.642527 2.777895 2.338684 17 C 3.914344 3.016335 3.754214 3.204586 3.334902 18 H 4.844245 3.702517 4.485794 3.450615 3.432007 19 O 3.276024 2.953446 3.087337 3.958646 4.027209 20 O 4.054791 3.871641 4.555288 4.387131 4.648052 21 C 3.771373 3.898392 4.279860 4.801413 5.003558 22 H 3.413640 4.145422 4.514230 5.236527 5.617282 23 H 4.816815 4.865204 5.144799 5.702797 5.757235 11 12 13 14 15 11 H 0.000000 12 C 2.181195 0.000000 13 H 2.278924 1.098714 0.000000 14 H 2.898014 1.098369 1.746676 0.000000 15 C 3.897050 3.203370 4.282259 3.331740 0.000000 16 H 3.757915 3.449373 4.498580 3.428223 1.081154 17 C 4.283116 2.848583 3.898143 2.804843 1.382300 18 H 4.499847 2.777707 3.757192 2.337095 2.210032 19 O 4.913357 4.387196 5.420386 4.645901 1.389721 20 O 5.419467 3.958968 4.914360 4.026182 2.258979 21 C 5.797797 4.801764 5.799123 5.002078 2.257349 22 H 6.134477 5.237148 6.136523 5.616261 3.044393 23 H 6.732652 5.702959 6.733561 5.755427 2.955938 16 17 18 19 20 16 H 0.000000 17 C 2.209570 0.000000 18 H 2.687113 1.081093 0.000000 19 O 2.100023 2.258935 3.252306 0.000000 20 O 3.251948 1.389363 2.099986 2.294771 0.000000 21 C 3.190956 2.257117 3.191184 1.422166 1.422354 22 H 4.022102 3.044354 4.022160 2.066945 2.066852 23 H 3.696833 2.955348 3.696985 2.075479 2.075634 21 22 23 21 C 0.000000 22 H 1.095698 0.000000 23 H 1.103029 1.802222 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101338 -1.366552 0.289143 2 1 0 0.963766 -2.445602 0.239364 3 6 0 0.811512 -0.707104 1.469914 4 1 0 0.373451 -1.248825 2.304676 5 6 0 0.810133 0.704192 1.471239 6 1 0 0.371043 1.243563 2.306967 7 6 0 1.098251 1.366087 0.291234 8 1 0 0.959446 2.445086 0.243630 9 6 0 2.083264 0.780517 -0.699800 10 1 0 1.888734 1.175187 -1.706164 11 1 0 3.086928 1.141034 -0.435590 12 6 0 2.083824 -0.777393 -0.702103 13 1 0 3.088400 -1.137882 -0.441247 14 1 0 1.887500 -1.169323 -1.709209 15 6 0 -0.755831 0.691526 -0.902652 16 1 0 -0.443838 1.344154 -1.706163 17 6 0 -0.756283 -0.690773 -0.903885 18 1 0 -0.443135 -1.342959 -1.707225 19 8 0 -1.816877 1.147203 -0.129435 20 8 0 -1.816103 -1.147568 -0.130290 21 6 0 -2.552742 -0.000466 0.275432 22 1 0 -2.664929 -0.001110 1.365372 23 1 0 -3.544314 -0.000597 -0.207741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9401429 0.9974775 0.9283553 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 648.5663067570 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000509 -0.000519 -0.000194 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490427067 A.U. after 12 cycles NFock= 12 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 -0.000006330 -0.000062486 0.000115540 2 1 -0.000025445 0.000010401 -0.000006217 3 6 0.000113641 -0.000180940 -0.000113148 4 1 -0.000130990 0.000003730 -0.000060977 5 6 0.000103381 0.000197791 -0.000164284 6 1 -0.000138668 -0.000004961 -0.000063065 7 6 0.000047962 0.000039988 0.000171889 8 1 -0.000046764 -0.000015303 -0.000019323 9 6 -0.000229997 -0.000069371 -0.000068159 10 1 -0.000008006 -0.000021441 0.000004813 11 1 -0.000003504 0.000023624 0.000034144 12 6 -0.000186600 0.000076804 -0.000065554 13 1 -0.000008553 -0.000024436 0.000033009 14 1 -0.000008301 0.000022013 0.000007232 15 6 0.000052182 0.000047739 -0.000628789 16 1 0.000205834 -0.000014439 0.000093156 17 6 0.000196739 -0.000044075 -0.000561021 18 1 0.000184830 0.000020656 0.000071011 19 8 -0.000137916 0.000484172 0.000794529 20 8 -0.000241816 -0.000462959 0.000790396 21 6 -0.000049264 -0.000025661 0.000169052 22 1 0.000090336 0.000003971 -0.000218013 23 1 0.000227250 -0.000004816 -0.000316222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794529 RMS 0.000215812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474127 RMS 0.000107905 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 --- -0.03892 -0.00007 0.00022 0.00189 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02369 0.02528 0.02832 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07203 0.07504 Eigenvalues --- 0.07548 0.07929 0.08524 0.09188 0.09483 Eigenvalues --- 0.09507 0.10036 0.10656 0.10966 0.11804 Eigenvalues --- 0.11871 0.12667 0.14568 0.18627 0.18983 Eigenvalues --- 0.23389 0.25511 0.25890 0.25956 0.28655 Eigenvalues --- 0.29608 0.29902 0.30414 0.31514 0.31907 Eigenvalues --- 0.32015 0.32719 0.33946 0.35271 0.35272 Eigenvalues --- 0.35974 0.36064 0.37398 0.38793 0.39099 Eigenvalues --- 0.41518 0.41638 0.43825 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D67 D72 1 -0.56177 -0.56171 -0.17479 0.17476 -0.15243 D76 R18 D4 D30 D10 1 0.15231 0.12442 0.11765 -0.11762 -0.11196 RFO step: Lambda0=5.977091072D-09 Lambda=-4.54408299D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05914221 RMS(Int)= 0.03295624 Iteration 2 RMS(Cart)= 0.04468777 RMS(Int)= 0.00462448 Iteration 3 RMS(Cart)= 0.00277472 RMS(Int)= 0.00390982 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00390982 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00390982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 -0.00001 0.00000 0.00022 0.00022 2.05798 R2 2.61377 -0.00014 0.00000 0.00018 -0.00029 2.61348 R3 2.86277 -0.00009 0.00000 0.00012 0.00103 2.86380 R4 4.36308 -0.00028 0.00000 -0.04359 -0.04396 4.31912 R5 2.05467 0.00001 0.00000 -0.00095 -0.00095 2.05372 R6 2.66696 0.00020 0.00000 -0.00036 -0.00133 2.66564 R7 2.05465 0.00001 0.00000 -0.00074 -0.00074 2.05390 R8 2.61407 -0.00018 0.00000 -0.00260 -0.00306 2.61101 R9 2.05778 -0.00001 0.00000 0.00005 0.00005 2.05783 R10 2.86298 -0.00011 0.00000 -0.00174 -0.00085 2.86212 R11 4.35786 -0.00028 0.00000 0.00264 0.00222 4.36008 R12 2.07558 -0.00001 0.00000 0.00028 0.00028 2.07586 R13 2.07622 0.00001 0.00000 0.00034 0.00034 2.07657 R14 2.94403 0.00002 0.00000 -0.00047 0.00184 2.94586 R15 2.07627 0.00001 0.00000 -0.00009 -0.00009 2.07618 R16 2.07562 -0.00001 0.00000 0.00008 0.00008 2.07569 R17 2.04308 -0.00001 0.00000 0.00079 0.00079 2.04387 R18 2.61217 0.00021 0.00000 0.00177 0.00124 2.61341 R19 2.62619 0.00041 0.00000 0.00418 0.00419 2.63039 R20 2.04297 -0.00001 0.00000 0.00181 0.00181 2.04478 R21 2.62552 0.00047 0.00000 0.01034 0.01084 2.63636 R22 2.68750 0.00009 0.00000 -0.00329 -0.00414 2.68337 R23 2.68786 0.00005 0.00000 -0.00678 -0.00723 2.68063 R24 2.07057 -0.00023 0.00000 -0.00726 -0.00726 2.06331 R25 2.08442 -0.00005 0.00000 0.00945 0.00945 2.09387 A1 2.07716 0.00001 0.00000 -0.00158 -0.00227 2.07489 A2 2.02351 0.00004 0.00000 -0.00111 0.00000 2.02350 A3 1.73632 0.00000 0.00000 0.00088 0.00116 1.73748 A4 2.10489 -0.00001 0.00000 0.00059 0.00022 2.10512 A5 1.70417 -0.00004 0.00000 -0.00611 -0.00530 1.69887 A6 1.64072 -0.00005 0.00000 0.01062 0.00938 1.65009 A7 2.09705 -0.00003 0.00000 0.00049 0.00019 2.09724 A8 2.06892 0.00001 0.00000 -0.00154 -0.00092 2.06800 A9 2.09107 0.00001 0.00000 -0.00016 -0.00057 2.09050 A10 2.09116 0.00000 0.00000 -0.00093 -0.00135 2.08981 A11 2.06859 0.00002 0.00000 0.00136 0.00201 2.07059 A12 2.09720 -0.00003 0.00000 -0.00066 -0.00096 2.09624 A13 2.07701 0.00001 0.00000 0.00003 -0.00075 2.07626 A14 2.10421 0.00000 0.00000 0.00571 0.00531 2.10953 A15 1.70541 -0.00004 0.00000 -0.01667 -0.01585 1.68955 A16 2.02335 0.00003 0.00000 0.00058 0.00169 2.02503 A17 1.73628 -0.00001 0.00000 0.00056 0.00086 1.73714 A18 1.64187 -0.00005 0.00000 0.00165 0.00040 1.64227 A19 1.92337 0.00000 0.00000 -0.00114 -0.00105 1.92233 A20 1.88578 -0.00004 0.00000 0.00144 0.00154 1.88732 A21 1.96894 0.00004 0.00000 -0.00010 -0.00042 1.96852 A22 1.83819 0.00002 0.00000 -0.00072 -0.00077 1.83742 A23 1.93696 -0.00001 0.00000 0.00017 0.00044 1.93740 A24 1.90515 -0.00001 0.00000 0.00036 0.00028 1.90544 A25 1.96894 0.00003 0.00000 -0.00021 -0.00050 1.96844 A26 1.88602 -0.00004 0.00000 -0.00001 0.00007 1.88609 A27 1.92332 0.00000 0.00000 -0.00109 -0.00100 1.92232 A28 1.90507 0.00000 0.00000 0.00126 0.00117 1.90624 A29 1.93705 -0.00001 0.00000 -0.00055 -0.00029 1.93676 A30 1.83801 0.00001 0.00000 0.00071 0.00067 1.83867 A31 1.54697 -0.00002 0.00000 -0.00980 -0.01021 1.53676 A32 1.86841 0.00001 0.00000 -0.00495 -0.00462 1.86379 A33 1.80276 -0.00020 0.00000 -0.03174 -0.02737 1.77539 A34 2.21814 -0.00001 0.00000 0.00811 0.00939 2.22753 A35 2.02183 0.00005 0.00000 0.02078 0.02420 2.04603 A36 1.90513 0.00006 0.00000 -0.00336 -0.01072 1.89441 A37 1.86708 0.00001 0.00000 0.00694 0.00714 1.87422 A38 1.54514 -0.00001 0.00000 0.00585 0.00533 1.55047 A39 1.80266 -0.00018 0.00000 -0.02938 -0.02479 1.77787 A40 2.21910 -0.00002 0.00000 -0.00041 0.00101 2.22010 A41 1.90555 0.00005 0.00000 -0.00747 -0.01432 1.89123 A42 2.02234 0.00006 0.00000 0.01616 0.01983 2.04218 A43 1.86381 -0.00027 0.00000 -0.01974 -0.04635 1.81746 A44 1.86370 -0.00028 0.00000 -0.01863 -0.04427 1.81942 A45 1.87721 0.00042 0.00000 -0.00770 -0.02935 1.84786 A46 1.91414 -0.00014 0.00000 -0.00765 -0.00158 1.91257 A47 1.91828 -0.00018 0.00000 0.00553 0.01010 1.92838 A48 1.91378 -0.00014 0.00000 -0.00423 0.00183 1.91561 A49 1.91827 -0.00018 0.00000 0.00558 0.01012 1.92839 A50 1.92165 0.00023 0.00000 0.00805 0.00774 1.92939 D1 -0.08988 -0.00003 0.00000 -0.00966 -0.00959 -0.09947 D2 -2.98740 0.00001 0.00000 -0.00407 -0.00361 -2.99101 D3 -2.80182 -0.00013 0.00000 -0.00389 -0.00423 -2.80605 D4 0.58384 -0.00009 0.00000 0.00170 0.00175 0.58559 D5 1.74861 -0.00005 0.00000 -0.01281 -0.01210 1.73651 D6 -1.14891 0.00000 0.00000 -0.00723 -0.00612 -1.15503 D7 3.00646 -0.00001 0.00000 -0.00153 -0.00128 3.00518 D8 -1.16898 -0.00002 0.00000 -0.00008 -0.00007 -1.16905 D9 0.83074 -0.00003 0.00000 0.00018 0.00023 0.83097 D10 -0.55221 0.00008 0.00000 -0.00725 -0.00702 -0.55924 D11 1.55554 0.00007 0.00000 -0.00581 -0.00582 1.54972 D12 -2.72793 0.00007 0.00000 -0.00555 -0.00551 -2.73344 D13 1.21616 0.00000 0.00000 -0.00778 -0.00742 1.20874 D14 -2.95927 -0.00001 0.00000 -0.00634 -0.00622 -2.96549 D15 -0.95956 -0.00001 0.00000 -0.00608 -0.00591 -0.96546 D16 3.11077 0.00000 0.00000 -0.00308 -0.00472 3.10605 D17 -0.92813 -0.00002 0.00000 0.00011 -0.00007 -0.92821 D18 1.10099 0.00002 0.00000 0.01566 0.01943 1.12042 D19 0.99482 -0.00001 0.00000 0.00003 -0.00118 0.99364 D20 -3.04408 -0.00002 0.00000 0.00322 0.00347 -3.04061 D21 -1.01496 0.00002 0.00000 0.01877 0.02297 -0.99199 D22 -1.12784 0.00002 0.00000 -0.00169 -0.00240 -1.13024 D23 1.11644 0.00000 0.00000 0.00149 0.00225 1.11869 D24 -3.13762 0.00005 0.00000 0.01704 0.02176 -3.11587 D25 2.89838 -0.00005 0.00000 -0.00588 -0.00626 2.89212 D26 0.00043 -0.00001 0.00000 -0.00477 -0.00477 -0.00434 D27 0.00000 0.00000 0.00000 -0.00041 -0.00042 -0.00041 D28 -2.89795 0.00005 0.00000 0.00070 0.00108 -2.89688 D29 2.98837 -0.00002 0.00000 -0.00414 -0.00461 2.98376 D30 -0.58552 0.00010 0.00000 0.01246 0.01243 -0.57308 D31 1.14921 0.00001 0.00000 0.00540 0.00423 1.15344 D32 0.09128 0.00002 0.00000 -0.00299 -0.00306 0.08823 D33 2.80058 0.00014 0.00000 0.01361 0.01399 2.81457 D34 -1.74788 0.00005 0.00000 0.00655 0.00578 -1.74209 D35 2.73135 -0.00007 0.00000 -0.01806 -0.01813 2.71322 D36 -1.55200 -0.00007 0.00000 -0.01872 -0.01874 -1.57074 D37 0.55569 -0.00008 0.00000 -0.01734 -0.01759 0.53810 D38 -0.82988 0.00004 0.00000 -0.00213 -0.00217 -0.83205 D39 1.16996 0.00003 0.00000 -0.00279 -0.00279 1.16717 D40 -3.00553 0.00002 0.00000 -0.00141 -0.00164 -3.00717 D41 0.96094 0.00001 0.00000 -0.00054 -0.00069 0.96024 D42 2.96077 0.00000 0.00000 -0.00120 -0.00130 2.95947 D43 -1.21472 -0.00001 0.00000 0.00017 -0.00015 -1.21487 D44 3.04558 0.00002 0.00000 -0.01371 -0.01387 3.03171 D45 -0.99337 0.00000 0.00000 -0.00977 -0.00857 -1.00194 D46 1.01652 -0.00002 0.00000 -0.02982 -0.03416 0.98236 D47 0.92947 0.00002 0.00000 -0.00925 -0.00898 0.92049 D48 -3.10948 0.00001 0.00000 -0.00531 -0.00368 -3.11316 D49 -1.09959 -0.00001 0.00000 -0.02536 -0.02928 -1.12887 D50 -1.11519 0.00000 0.00000 -0.01031 -0.01095 -1.12614 D51 1.12904 -0.00002 0.00000 -0.00637 -0.00565 1.12339 D52 3.13893 -0.00004 0.00000 -0.02642 -0.03124 3.10769 D53 -0.00205 0.00000 0.00000 0.01401 0.01400 0.01194 D54 -2.09889 0.00003 0.00000 0.01329 0.01342 -2.08547 D55 2.16614 0.00002 0.00000 0.01200 0.01208 2.17822 D56 -2.17026 -0.00002 0.00000 0.01545 0.01535 -2.15491 D57 2.01608 0.00001 0.00000 0.01473 0.01478 2.03086 D58 -0.00207 0.00000 0.00000 0.01343 0.01344 0.01137 D59 2.09455 -0.00003 0.00000 0.01602 0.01587 2.11042 D60 -0.00229 0.00000 0.00000 0.01530 0.01529 0.01300 D61 -2.02044 -0.00001 0.00000 0.01400 0.01396 -2.00648 D62 -0.00084 0.00000 0.00000 0.00567 0.00567 0.00483 D63 -1.77055 0.00001 0.00000 -0.00776 -0.00795 -1.77850 D64 1.93883 -0.00018 0.00000 -0.02831 -0.02595 1.91288 D65 1.77197 -0.00003 0.00000 -0.00779 -0.00756 1.76442 D66 0.00227 -0.00001 0.00000 -0.02121 -0.02118 -0.01891 D67 -2.57154 -0.00021 0.00000 -0.04177 -0.03917 -2.61071 D68 -1.94109 0.00020 0.00000 0.04633 0.04409 -1.89700 D69 2.57239 0.00021 0.00000 0.03290 0.03047 2.60286 D70 -0.00142 0.00002 0.00000 0.01235 0.01247 0.01105 D71 -2.06053 -0.00002 0.00000 -0.22383 -0.22022 -2.28075 D72 2.56454 0.00009 0.00000 -0.20231 -0.20064 2.36390 D73 -0.07710 -0.00008 0.00000 -0.24614 -0.24228 -0.31938 D74 2.06137 0.00000 0.00000 0.21735 0.21402 2.27539 D75 0.07932 0.00006 0.00000 0.22670 0.22311 0.30243 D76 -2.56571 -0.00009 0.00000 0.21365 0.21257 -2.35313 D77 0.12480 0.00015 0.00000 0.38296 0.38076 0.50556 D78 2.20505 0.00014 0.00000 0.36906 0.36531 2.57036 D79 -1.96320 0.00022 0.00000 0.37767 0.38044 -1.58276 D80 -0.12564 -0.00014 0.00000 -0.37565 -0.37351 -0.49914 D81 -2.20612 -0.00013 0.00000 -0.35956 -0.35580 -2.56192 D82 1.96237 -0.00021 0.00000 -0.37039 -0.37320 1.58916 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.686897 0.001800 NO RMS Displacement 0.100957 0.001200 NO Predicted change in Energy=-4.864168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116294 -1.363632 0.360861 2 1 0 0.976910 -2.442678 0.313588 3 6 0 0.821033 -0.702932 1.539405 4 1 0 0.369903 -1.241063 2.368858 5 6 0 0.825980 0.707653 1.539389 6 1 0 0.378071 1.248350 2.369047 7 6 0 1.130281 1.368746 0.364904 8 1 0 0.991973 2.447782 0.316131 9 6 0 2.111122 0.778959 -0.627076 10 1 0 1.912048 1.170197 -1.634051 11 1 0 3.116600 1.139955 -0.369755 12 6 0 2.110223 -0.779918 -0.623003 13 1 0 3.111374 -1.141451 -0.350873 14 1 0 1.922116 -1.175506 -1.630291 15 6 0 -0.729920 0.691207 -0.820011 16 1 0 -0.417709 1.352700 -1.616719 17 6 0 -0.722275 -0.691728 -0.819007 18 1 0 -0.416058 -1.344875 -1.625518 19 8 0 -1.764035 1.128719 0.002601 20 8 0 -1.764014 -1.136327 -0.004504 21 6 0 -2.609363 -0.005131 0.129653 22 1 0 -3.073696 -0.006507 1.117857 23 1 0 -3.383040 -0.002893 -0.663536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089037 0.000000 3 C 1.382994 2.133926 0.000000 4 H 2.145734 2.456923 1.086782 0.000000 5 C 2.400715 3.383778 1.410594 2.166453 0.000000 6 H 3.376423 4.266990 2.166107 2.489427 1.086879 7 C 2.732417 3.814854 2.401445 3.377146 1.381687 8 H 3.813703 4.890483 3.384172 4.267111 2.133533 9 C 2.560547 3.542630 2.924717 4.010979 2.519969 10 H 3.321624 4.209589 3.843143 4.920942 3.385884 11 H 3.286787 4.228532 3.508668 4.551219 3.013081 12 C 1.515455 2.219543 2.518719 3.491791 2.922001 13 H 2.129853 2.586626 3.001852 3.862969 3.495040 14 H 2.156253 2.505554 3.388611 4.290321 3.846385 15 C 3.004219 3.744269 3.148956 3.887437 2.826281 16 H 3.693569 4.480618 3.965000 4.820038 3.453096 17 C 2.285581 2.689949 2.818516 3.414250 3.149189 18 H 2.508815 2.627862 3.458211 4.072290 3.971419 19 O 3.825763 4.512690 3.521263 3.970986 3.040920 20 O 2.912273 3.052933 3.042031 3.193339 3.534393 21 C 3.972342 4.340140 3.773850 3.926524 3.781137 22 H 4.468875 4.794704 3.978897 3.866200 3.986877 23 H 4.810926 5.090824 4.797628 4.981271 4.803499 6 7 8 9 10 6 H 0.000000 7 C 2.144039 0.000000 8 H 2.455601 1.088956 0.000000 9 C 3.492927 1.514570 2.219708 0.000000 10 H 4.287655 2.155551 2.506386 1.098497 0.000000 11 H 3.874574 2.130149 2.587449 1.098871 1.746512 12 C 4.008314 2.559884 3.542669 1.558883 2.205547 13 H 4.536525 3.276913 4.221297 2.182835 2.903212 14 H 4.924820 3.328817 4.216863 2.205017 2.345727 15 C 3.421716 2.307256 2.709481 2.848938 2.805724 16 H 4.065770 2.514629 2.631030 2.775529 2.336959 17 C 3.890803 3.013165 3.752827 3.198109 3.327269 18 H 4.828250 3.703603 4.487404 3.448796 3.427205 19 O 3.194213 2.926763 3.071451 3.941531 4.024169 20 O 3.988603 3.845620 4.532560 4.367218 4.635613 21 C 3.938383 3.990967 4.361327 4.844627 4.993516 22 H 3.880057 4.486834 4.816219 5.526670 5.815090 23 H 4.990804 4.827955 5.109432 5.549634 5.509628 11 12 13 14 15 11 H 0.000000 12 C 2.182393 0.000000 13 H 2.281490 1.098665 0.000000 14 H 2.894322 1.098409 1.747114 0.000000 15 C 3.898695 3.204595 4.281853 3.342823 0.000000 16 H 3.753868 3.453400 4.503064 3.444820 1.081570 17 C 4.277131 2.840640 3.888221 2.808029 1.382957 18 H 4.497887 2.776023 3.756178 2.344304 2.212008 19 O 4.894832 4.363960 5.389641 4.643651 1.391941 20 O 5.397708 3.939451 4.887679 4.028929 2.252616 21 C 5.860655 4.841619 5.852261 5.000148 2.217894 22 H 6.468936 5.522841 6.457581 5.820396 3.120163 23 H 6.605886 5.548094 6.600870 5.518543 2.746872 16 17 18 19 20 16 H 0.000000 17 C 2.215579 0.000000 18 H 2.697589 1.082049 0.000000 19 O 2.117772 2.252628 3.253687 0.000000 20 O 3.256843 1.395099 2.118529 2.265057 0.000000 21 C 3.113979 2.220917 3.112254 1.419978 1.418526 22 H 4.047174 3.122523 4.047267 2.061006 2.061905 23 H 3.396966 2.752878 3.395484 2.084577 2.083325 21 22 23 21 C 0.000000 22 H 1.091858 0.000000 23 H 1.108030 1.808056 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099165 -1.364567 0.287086 2 1 0 0.955632 -2.443461 0.249839 3 6 0 0.831119 -0.695366 1.467337 4 1 0 0.396253 -1.226740 2.309732 5 6 0 0.840209 0.715168 1.458017 6 1 0 0.411737 1.262586 2.293512 7 6 0 1.121262 1.367725 0.273012 8 1 0 0.985114 2.446843 0.220170 9 6 0 2.078927 0.768530 -0.735832 10 1 0 1.859513 1.153869 -1.740853 11 1 0 3.090735 1.128084 -0.502414 12 6 0 2.073535 -0.790278 -0.721576 13 1 0 3.079211 -1.153125 -0.468549 14 1 0 1.862767 -1.191781 -1.722014 15 6 0 -0.765837 0.688276 -0.867441 16 1 0 -0.468795 1.343647 -1.674936 17 6 0 -0.762235 -0.694642 -0.857583 18 1 0 -0.475257 -1.353921 -1.666177 19 8 0 -1.780833 1.134269 -0.025791 20 8 0 -1.787618 -1.130764 -0.018125 21 6 0 -2.626577 0.003869 0.126685 22 1 0 -3.069672 0.010302 1.124573 23 1 0 -3.417032 0.003367 -0.649789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9699961 0.9967823 0.9246086 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 649.6602712908 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= 1.07D-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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003717 -0.000947 0.001475 Ang= 0.47 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) = -500.489905548 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 0.000154626 -0.000144109 -0.000021583 2 1 0.000029460 0.000038074 -0.000137529 3 6 0.000188938 -0.000204247 0.000123257 4 1 -0.000167257 0.000014688 -0.000047432 5 6 0.000291641 0.000076105 0.000593525 6 1 -0.000107445 -0.000004134 -0.000031910 7 6 -0.000263333 0.000312805 -0.000476279 8 1 0.000204330 0.000001706 -0.000042566 9 6 -0.000011578 -0.000477273 0.000001748 10 1 -0.000040549 -0.000125066 0.000102304 11 1 -0.000127885 -0.000008757 0.000079135 12 6 -0.000387371 0.000420140 -0.000005476 13 1 -0.000086149 0.000019455 0.000096691 14 1 -0.000016070 0.000120382 0.000082564 15 6 0.003493307 0.001543935 -0.000311606 16 1 -0.000119034 -0.000011344 -0.000133905 17 6 0.001844614 -0.001589862 -0.000747212 18 1 0.000031037 -0.000060245 0.000028821 19 8 -0.005383846 0.001878342 -0.001804760 20 8 -0.004115764 -0.002030567 -0.001715749 21 6 0.001604488 0.000262833 0.003363268 22 1 0.000704184 -0.000126193 0.000695351 23 1 0.002279657 0.000093331 0.000309341 ------------------------------------------------------------------- Cartesian Forces: Max 0.005383846 RMS 0.001221581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754403 RMS 0.000566590 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 --- -0.03890 0.00022 0.00188 0.00294 0.00411 Eigenvalues --- 0.01343 0.01440 0.01497 0.01599 0.02301 Eigenvalues --- 0.02366 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04079 0.04362 0.04640 0.05188 Eigenvalues --- 0.05188 0.05472 0.07198 0.07202 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09514 0.09997 0.10656 0.10956 0.11802 Eigenvalues --- 0.11868 0.12543 0.14557 0.18547 0.18952 Eigenvalues --- 0.22668 0.25192 0.25519 0.25887 0.28325 Eigenvalues --- 0.28656 0.29880 0.30408 0.31510 0.31759 Eigenvalues --- 0.31910 0.32733 0.33952 0.35264 0.35270 Eigenvalues --- 0.35973 0.36063 0.36914 0.38790 0.39040 Eigenvalues --- 0.41408 0.41504 0.43823 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D76 1 -0.56246 -0.56127 0.17512 -0.17467 0.15583 D72 R18 D30 D4 D10 1 -0.15491 0.12361 -0.11775 0.11773 -0.11203 RFO step: Lambda0=1.019987103D-05 Lambda=-1.76951295D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05543862 RMS(Int)= 0.00371865 Iteration 2 RMS(Cart)= 0.00446329 RMS(Int)= 0.00123663 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00123661 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05798 -0.00004 0.00000 -0.00028 -0.00028 2.05770 R2 2.61348 0.00028 0.00000 -0.00025 -0.00042 2.61306 R3 2.86380 -0.00026 0.00000 -0.00198 -0.00168 2.86212 R4 4.31912 -0.00022 0.00000 0.02881 0.02871 4.34783 R5 2.05372 0.00003 0.00000 0.00055 0.00055 2.05427 R6 2.66564 0.00053 0.00000 0.00268 0.00233 2.66797 R7 2.05390 0.00002 0.00000 0.00038 0.00038 2.05429 R8 2.61101 0.00060 0.00000 0.00201 0.00185 2.61286 R9 2.05783 -0.00002 0.00000 -0.00011 -0.00011 2.05772 R10 2.86212 -0.00014 0.00000 -0.00043 -0.00015 2.86197 R11 4.36008 -0.00021 0.00000 -0.00298 -0.00311 4.35697 R12 2.07586 -0.00013 0.00000 -0.00035 -0.00035 2.07551 R13 2.07657 -0.00010 0.00000 -0.00027 -0.00027 2.07629 R14 2.94586 -0.00024 0.00000 -0.00345 -0.00270 2.94316 R15 2.07618 -0.00006 0.00000 0.00012 0.00012 2.07630 R16 2.07569 -0.00012 0.00000 -0.00031 -0.00031 2.07538 R17 2.04387 0.00006 0.00000 -0.00045 -0.00045 2.04342 R18 2.61341 0.00207 0.00000 0.00147 0.00127 2.61468 R19 2.63039 0.00275 0.00000 0.00395 0.00391 2.63430 R20 2.04478 0.00002 0.00000 -0.00116 -0.00116 2.04361 R21 2.63636 0.00204 0.00000 -0.00200 -0.00184 2.63452 R22 2.68337 -0.00061 0.00000 0.00138 0.00114 2.68451 R23 2.68063 -0.00022 0.00000 0.00443 0.00435 2.68498 R24 2.06331 0.00033 0.00000 0.00363 0.00363 2.06695 R25 2.09387 -0.00181 0.00000 -0.00761 -0.00761 2.08627 A1 2.07489 0.00012 0.00000 0.00284 0.00261 2.07750 A2 2.02350 0.00012 0.00000 -0.00032 0.00003 2.02354 A3 1.73748 -0.00011 0.00000 -0.00200 -0.00192 1.73556 A4 2.10512 -0.00023 0.00000 -0.00001 -0.00013 2.10499 A5 1.69887 0.00020 0.00000 0.00074 0.00102 1.69989 A6 1.65009 -0.00013 0.00000 -0.00489 -0.00530 1.64480 A7 2.09724 -0.00004 0.00000 -0.00037 -0.00046 2.09678 A8 2.06800 0.00007 0.00000 0.00065 0.00085 2.06886 A9 2.09050 -0.00003 0.00000 -0.00029 -0.00043 2.09007 A10 2.08981 0.00004 0.00000 0.00043 0.00028 2.09009 A11 2.07059 -0.00005 0.00000 -0.00144 -0.00122 2.06937 A12 2.09624 0.00001 0.00000 0.00023 0.00013 2.09637 A13 2.07626 0.00013 0.00000 0.00175 0.00149 2.07774 A14 2.10953 -0.00029 0.00000 -0.00255 -0.00267 2.10686 A15 1.68955 0.00018 0.00000 0.00776 0.00803 1.69758 A16 2.02503 0.00013 0.00000 -0.00199 -0.00163 2.02341 A17 1.73714 -0.00001 0.00000 -0.00055 -0.00046 1.73668 A18 1.64227 -0.00013 0.00000 -0.00061 -0.00102 1.64125 A19 1.92233 -0.00004 0.00000 0.00015 0.00018 1.92251 A20 1.88732 -0.00013 0.00000 -0.00128 -0.00125 1.88607 A21 1.96852 0.00022 0.00000 0.00109 0.00098 1.96950 A22 1.83742 0.00008 0.00000 0.00061 0.00060 1.83802 A23 1.93740 -0.00008 0.00000 -0.00076 -0.00068 1.93672 A24 1.90544 -0.00006 0.00000 0.00014 0.00012 1.90556 A25 1.96844 0.00030 0.00000 0.00125 0.00115 1.96960 A26 1.88609 -0.00016 0.00000 -0.00109 -0.00106 1.88503 A27 1.92232 -0.00004 0.00000 0.00086 0.00089 1.92321 A28 1.90624 -0.00010 0.00000 -0.00069 -0.00073 1.90551 A29 1.93676 -0.00011 0.00000 -0.00034 -0.00025 1.93650 A30 1.83867 0.00009 0.00000 -0.00013 -0.00015 1.83853 A31 1.53676 0.00033 0.00000 0.00772 0.00756 1.54431 A32 1.86379 -0.00008 0.00000 0.00339 0.00351 1.86730 A33 1.77539 0.00037 0.00000 0.01167 0.01297 1.78836 A34 2.22753 -0.00024 0.00000 -0.00614 -0.00570 2.22183 A35 2.04603 0.00013 0.00000 -0.01543 -0.01428 2.03175 A36 1.89441 -0.00019 0.00000 0.00930 0.00694 1.90134 A37 1.87422 -0.00015 0.00000 -0.00515 -0.00509 1.86913 A38 1.55047 0.00028 0.00000 -0.00270 -0.00293 1.54754 A39 1.77787 0.00014 0.00000 0.00694 0.00842 1.78629 A40 2.22010 -0.00020 0.00000 -0.00031 0.00020 2.22030 A41 1.89123 0.00002 0.00000 0.01239 0.01022 1.90145 A42 2.04218 0.00004 0.00000 -0.01203 -0.01086 2.03132 A43 1.81746 -0.00056 0.00000 0.03920 0.03059 1.84805 A44 1.81942 -0.00051 0.00000 0.03661 0.02845 1.84787 A45 1.84786 0.00237 0.00000 0.03184 0.02510 1.87296 A46 1.91257 -0.00004 0.00000 0.00071 0.00234 1.91490 A47 1.92838 -0.00171 0.00000 -0.01600 -0.01433 1.91405 A48 1.91561 -0.00018 0.00000 -0.00285 -0.00125 1.91436 A49 1.92839 -0.00162 0.00000 -0.01552 -0.01386 1.91453 A50 1.92939 0.00120 0.00000 0.00288 0.00272 1.93211 D1 -0.09947 -0.00008 0.00000 0.00254 0.00256 -0.09690 D2 -2.99101 -0.00008 0.00000 0.00261 0.00276 -2.98825 D3 -2.80605 -0.00013 0.00000 -0.00390 -0.00401 -2.81006 D4 0.58559 -0.00014 0.00000 -0.00383 -0.00381 0.58178 D5 1.73651 -0.00005 0.00000 0.00143 0.00166 1.73817 D6 -1.15503 -0.00006 0.00000 0.00151 0.00186 -1.15317 D7 3.00518 -0.00001 0.00000 -0.00330 -0.00322 3.00196 D8 -1.16905 -0.00005 0.00000 -0.00413 -0.00412 -1.17317 D9 0.83097 -0.00006 0.00000 -0.00443 -0.00441 0.82656 D10 -0.55924 0.00005 0.00000 0.00371 0.00378 -0.55546 D11 1.54972 0.00000 0.00000 0.00288 0.00287 1.55259 D12 -2.73344 0.00000 0.00000 0.00258 0.00258 -2.73086 D13 1.20874 0.00016 0.00000 0.00155 0.00168 1.21042 D14 -2.96549 0.00012 0.00000 0.00072 0.00077 -2.96472 D15 -0.96546 0.00011 0.00000 0.00042 0.00048 -0.96498 D16 3.10605 0.00012 0.00000 0.00368 0.00314 3.10918 D17 -0.92821 -0.00002 0.00000 0.00114 0.00111 -0.92710 D18 1.12042 0.00010 0.00000 -0.01121 -0.00999 1.11043 D19 0.99364 -0.00003 0.00000 0.00101 0.00062 0.99426 D20 -3.04061 -0.00017 0.00000 -0.00153 -0.00141 -3.04202 D21 -0.99199 -0.00005 0.00000 -0.01388 -0.01251 -1.00450 D22 -1.13024 0.00020 0.00000 0.00187 0.00163 -1.12861 D23 1.11869 0.00005 0.00000 -0.00067 -0.00040 1.11829 D24 -3.11587 0.00017 0.00000 -0.01301 -0.01150 -3.12737 D25 2.89212 0.00001 0.00000 0.00102 0.00090 2.89302 D26 -0.00434 0.00004 0.00000 0.00454 0.00454 0.00019 D27 -0.00041 0.00001 0.00000 0.00111 0.00111 0.00069 D28 -2.89688 0.00004 0.00000 0.00462 0.00474 -2.89213 D29 2.98376 0.00010 0.00000 0.00290 0.00275 2.98651 D30 -0.57308 0.00007 0.00000 -0.00518 -0.00520 -0.57828 D31 1.15344 -0.00003 0.00000 -0.00161 -0.00199 1.15145 D32 0.08823 0.00013 0.00000 0.00640 0.00638 0.09461 D33 2.81457 0.00010 0.00000 -0.00168 -0.00157 2.81300 D34 -1.74209 0.00000 0.00000 0.00189 0.00164 -1.74045 D35 2.71322 0.00001 0.00000 0.00574 0.00572 2.71893 D36 -1.57074 0.00001 0.00000 0.00583 0.00583 -1.56491 D37 0.53810 -0.00001 0.00000 0.00582 0.00574 0.54384 D38 -0.83205 -0.00002 0.00000 -0.00127 -0.00128 -0.83333 D39 1.16717 -0.00002 0.00000 -0.00117 -0.00116 1.16600 D40 -3.00717 -0.00005 0.00000 -0.00118 -0.00125 -3.00842 D41 0.96024 -0.00007 0.00000 -0.00257 -0.00263 0.95762 D42 2.95947 -0.00007 0.00000 -0.00247 -0.00251 2.95696 D43 -1.21487 -0.00009 0.00000 -0.00248 -0.00260 -1.21747 D44 3.03171 0.00022 0.00000 0.00637 0.00628 3.03799 D45 -1.00194 0.00007 0.00000 0.00330 0.00369 -0.99825 D46 0.98236 0.00000 0.00000 0.01969 0.01824 1.00060 D47 0.92049 0.00004 0.00000 0.00260 0.00267 0.92316 D48 -3.11316 -0.00011 0.00000 -0.00047 0.00008 -3.11309 D49 -1.12887 -0.00019 0.00000 0.01592 0.01463 -1.11423 D50 -1.12614 -0.00006 0.00000 0.00488 0.00465 -1.12149 D51 1.12339 -0.00021 0.00000 0.00181 0.00206 1.12545 D52 3.10769 -0.00029 0.00000 0.01820 0.01661 3.12430 D53 0.01194 -0.00002 0.00000 -0.00467 -0.00467 0.00728 D54 -2.08547 0.00006 0.00000 -0.00362 -0.00357 -2.08905 D55 2.17822 0.00006 0.00000 -0.00285 -0.00282 2.17540 D56 -2.15491 -0.00007 0.00000 -0.00509 -0.00512 -2.16003 D57 2.03086 0.00001 0.00000 -0.00405 -0.00403 2.02683 D58 0.01137 0.00002 0.00000 -0.00328 -0.00328 0.00809 D59 2.11042 -0.00008 0.00000 -0.00548 -0.00553 2.10489 D60 0.01300 -0.00001 0.00000 -0.00444 -0.00444 0.00856 D61 -2.00648 0.00000 0.00000 -0.00367 -0.00369 -2.01017 D62 0.00483 0.00001 0.00000 -0.00243 -0.00243 0.00240 D63 -1.77850 -0.00015 0.00000 0.00570 0.00570 -1.77280 D64 1.91288 0.00011 0.00000 0.00870 0.00944 1.92232 D65 1.76442 0.00028 0.00000 0.00800 0.00804 1.77245 D66 -0.01891 0.00013 0.00000 0.01613 0.01616 -0.00274 D67 -2.61071 0.00038 0.00000 0.01913 0.01991 -2.59081 D68 -1.89700 -0.00030 0.00000 -0.02133 -0.02199 -1.91899 D69 2.60286 -0.00045 0.00000 -0.01320 -0.01387 2.58900 D70 0.01105 -0.00020 0.00000 -0.01020 -0.01012 0.00093 D71 -2.28075 0.00150 0.00000 0.12067 0.12159 -2.15916 D72 2.36390 0.00089 0.00000 0.10935 0.10973 2.47363 D73 -0.31938 0.00151 0.00000 0.13305 0.13406 -0.18532 D74 2.27539 -0.00134 0.00000 -0.11581 -0.11662 2.15877 D75 0.30243 -0.00124 0.00000 -0.11777 -0.11862 0.18381 D76 -2.35313 -0.00093 0.00000 -0.11830 -0.11837 -2.47151 D77 0.50556 -0.00155 0.00000 -0.20768 -0.20800 0.29755 D78 2.57036 -0.00046 0.00000 -0.19294 -0.19392 2.37644 D79 -1.58276 -0.00010 0.00000 -0.19932 -0.19829 -1.78105 D80 -0.49914 0.00139 0.00000 0.20189 0.20217 -0.29697 D81 -2.56192 0.00021 0.00000 0.18469 0.18572 -2.37620 D82 1.58916 -0.00012 0.00000 0.19321 0.19216 1.78133 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.360491 0.001800 NO RMS Displacement 0.055370 0.001200 NO Predicted change in Energy=-1.166401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106994 -1.366158 0.358491 2 1 0 0.968613 -2.444917 0.305469 3 6 0 0.786207 -0.705234 1.529955 4 1 0 0.318208 -1.243989 2.349983 5 6 0 0.788916 0.706591 1.530282 6 1 0 0.323554 1.246777 2.350882 7 6 0 1.111898 1.367398 0.359476 8 1 0 0.976045 2.446497 0.306710 9 6 0 2.115129 0.777975 -0.609952 10 1 0 1.938596 1.168491 -1.621203 11 1 0 3.113648 1.140386 -0.329211 12 6 0 2.116351 -0.779474 -0.606347 13 1 0 3.113007 -1.138953 -0.315388 14 1 0 1.948613 -1.174690 -1.617191 15 6 0 -0.717897 0.692740 -0.870367 16 1 0 -0.389876 1.348994 -1.664730 17 6 0 -0.716429 -0.690889 -0.871428 18 1 0 -0.388789 -1.343973 -1.668692 19 8 0 -1.784723 1.143456 -0.094476 20 8 0 -1.783067 -1.145232 -0.097188 21 6 0 -2.581527 -0.001631 0.173728 22 1 0 -2.882932 -0.003398 1.225160 23 1 0 -3.466721 -0.001139 -0.486012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088890 0.000000 3 C 1.382769 2.135213 0.000000 4 H 2.145495 2.458717 1.087073 0.000000 5 C 2.402198 3.385921 1.411827 2.167542 0.000000 6 H 3.377992 4.269475 2.167560 2.490772 1.087082 7 C 2.733560 3.815389 2.402477 3.378077 1.382667 8 H 3.815254 4.891420 3.386115 4.269356 2.135279 9 C 2.559595 3.541120 2.923208 4.009798 2.518836 10 H 3.321926 4.208283 3.842998 4.920979 3.386291 11 H 3.283650 4.225919 3.504253 4.547286 3.008367 12 C 1.514566 2.218651 2.517653 3.491271 2.921584 13 H 2.128337 2.586393 3.001233 3.863435 3.494842 14 H 2.155992 2.504096 3.387640 4.289696 3.845868 15 C 3.013201 3.751239 3.158830 3.898088 2.834395 16 H 3.702174 4.485636 3.976057 4.831445 3.465593 17 C 2.300775 2.702049 2.832801 3.428394 3.160257 18 H 2.519391 2.636651 3.466979 4.081616 3.978094 19 O 3.855563 4.540621 3.558948 4.012181 3.074786 20 O 2.934094 3.069700 3.072843 3.227035 3.562725 21 C 3.937164 4.311670 3.698113 3.832493 3.701581 22 H 4.304386 4.652015 3.748074 3.612698 3.752287 23 H 4.847199 5.125494 4.758915 4.890116 4.762014 6 7 8 9 10 6 H 0.000000 7 C 2.145166 0.000000 8 H 2.458397 1.088896 0.000000 9 C 3.492285 1.514490 2.218501 0.000000 10 H 4.288583 2.155477 2.505325 1.098314 0.000000 11 H 3.870251 2.129044 2.584505 1.098726 1.746648 12 C 4.008119 2.559452 3.541307 1.557454 2.203655 13 H 4.536711 3.277449 4.220078 2.181087 2.899774 14 H 4.924421 3.327088 4.214295 2.203443 2.343206 15 C 3.430456 2.305608 2.707511 2.846246 2.801258 16 H 4.079776 2.520530 2.637580 2.777349 2.335863 17 C 3.901205 3.015701 3.754420 3.200571 3.326952 18 H 4.834914 3.703655 4.486942 3.448652 3.425121 19 O 3.230369 2.940516 3.079076 3.950713 4.024254 20 O 4.019031 3.860398 4.547126 4.376938 4.639689 21 C 3.839013 3.943365 4.320571 4.824989 5.002247 22 H 3.621014 4.311283 4.662321 5.381337 5.720335 23 H 4.896065 4.852989 5.133956 5.637325 5.645719 11 12 13 14 15 11 H 0.000000 12 C 2.181117 0.000000 13 H 2.279381 1.098729 0.000000 14 H 2.894094 1.098243 1.746935 0.000000 15 C 3.895379 3.204696 4.282397 3.339958 0.000000 16 H 3.755237 3.454232 4.503420 3.440897 1.081332 17 C 4.279844 2.846534 3.895449 2.809391 1.383630 18 H 4.498146 2.779022 3.759792 2.344090 2.212201 19 O 4.903993 4.379274 5.407952 4.650834 1.394012 20 O 5.408855 3.949491 4.900938 4.029481 2.260649 21 C 5.830281 4.825309 5.827559 5.010552 2.246197 22 H 6.299467 5.380477 6.293969 5.726667 3.092445 23 H 6.680489 5.638349 6.679562 5.655319 2.860984 16 17 18 19 20 16 H 0.000000 17 C 2.212936 0.000000 18 H 2.692970 1.081432 0.000000 19 O 2.110341 2.260470 3.257927 0.000000 20 O 3.258732 1.394128 2.110245 2.288690 0.000000 21 C 3.163455 2.246334 3.162988 1.420582 1.420829 22 H 4.049167 3.092258 4.048736 2.064649 2.064483 23 H 3.560788 2.861539 3.560281 2.071839 2.072395 21 22 23 21 C 0.000000 22 H 1.093781 0.000000 23 H 1.104005 1.808017 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101757 -1.366393 0.288241 2 1 0 0.961228 -2.445127 0.240636 3 6 0 0.815779 -0.703822 1.467761 4 1 0 0.371643 -1.241267 2.301801 5 6 0 0.819354 0.708000 1.466247 6 1 0 0.378526 1.249494 2.299435 7 6 0 1.108347 1.367158 0.285669 8 1 0 0.971665 2.446279 0.235553 9 6 0 2.082430 0.775898 -0.711956 10 1 0 1.876626 1.165283 -1.718096 11 1 0 3.088955 1.138012 -0.460998 12 6 0 2.082811 -0.781546 -0.706444 13 1 0 3.087334 -1.141308 -0.444317 14 1 0 1.885333 -1.177897 -1.711454 15 6 0 -0.757053 0.692166 -0.889275 16 1 0 -0.452012 1.347231 -1.693713 17 6 0 -0.756457 -0.691464 -0.888652 18 1 0 -0.452678 -1.345739 -1.694343 19 8 0 -1.800449 1.144523 -0.083071 20 8 0 -1.800264 -1.144167 -0.082973 21 6 0 -2.589762 0.000280 0.209757 22 1 0 -2.860279 -0.000001 1.269558 23 1 0 -3.493877 0.000529 -0.423805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9524304 0.9972746 0.9259267 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 648.8404851550 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002610 0.001365 -0.001012 Ang= -0.36 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) = -500.490576653 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.000016375 0.000073125 0.000122804 2 1 -0.000036676 -0.000007361 0.000035478 3 6 -0.000089176 0.000094920 -0.000087536 4 1 0.000010085 0.000006278 0.000009400 5 6 -0.000025985 -0.000077075 -0.000141583 6 1 0.000014959 -0.000004944 0.000014853 7 6 -0.000088154 -0.000107001 0.000096709 8 1 -0.000026696 0.000006649 0.000055800 9 6 0.000032047 0.000074202 -0.000002051 10 1 0.000011282 0.000017779 -0.000018898 11 1 0.000007080 0.000006220 -0.000007910 12 6 0.000034206 -0.000066791 -0.000005876 13 1 0.000009541 -0.000006529 -0.000037818 14 1 -0.000016096 -0.000020651 -0.000018137 15 6 -0.000973332 -0.000348077 0.000396239 16 1 0.000051909 0.000004205 0.000041774 17 6 -0.000807580 0.000337181 0.000283418 18 1 0.000097930 -0.000014760 0.000073074 19 8 0.001046911 -0.000049629 0.000142351 20 8 0.000797518 0.000211356 0.000136026 21 6 0.000302041 -0.000129166 -0.001233877 22 1 0.000239153 0.000033786 -0.000129166 23 1 -0.000607341 -0.000033717 0.000274927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233877 RMS 0.000299366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000974264 RMS 0.000151824 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 0.00022 0.00189 0.00405 0.00451 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07200 0.07203 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09194 0.09437 Eigenvalues --- 0.09535 0.10114 0.10658 0.10961 0.11802 Eigenvalues --- 0.11866 0.12628 0.14564 0.18600 0.18974 Eigenvalues --- 0.23121 0.25516 0.25774 0.25889 0.28656 Eigenvalues --- 0.29149 0.29885 0.30412 0.31512 0.31912 Eigenvalues --- 0.31946 0.32746 0.33963 0.35269 0.35271 Eigenvalues --- 0.35973 0.36065 0.37266 0.38792 0.39083 Eigenvalues --- 0.41512 0.41565 0.43826 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 -0.56253 -0.56123 -0.17449 0.17441 0.15670 D72 R18 D4 D30 D10 1 -0.15622 0.12398 0.11774 -0.11753 -0.11210 RFO step: Lambda0=5.949969403D-07 Lambda=-2.23303181D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00653924 RMS(Int)= 0.00002816 Iteration 2 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05770 0.00001 0.00000 0.00004 0.00004 2.05774 R2 2.61306 -0.00008 0.00000 -0.00063 -0.00063 2.61243 R3 2.86212 0.00002 0.00000 -0.00035 -0.00036 2.86176 R4 4.34783 -0.00003 0.00000 0.01258 0.01258 4.36042 R5 2.05427 0.00000 0.00000 0.00007 0.00007 2.05434 R6 2.66797 -0.00015 0.00000 -0.00076 -0.00075 2.66721 R7 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05426 R8 2.61286 -0.00013 0.00000 0.00085 0.00085 2.61372 R9 2.05772 0.00001 0.00000 0.00008 0.00008 2.05780 R10 2.86197 0.00002 0.00000 0.00080 0.00080 2.86277 R11 4.35697 -0.00004 0.00000 -0.01927 -0.01927 4.33770 R12 2.07551 0.00002 0.00000 -0.00007 -0.00007 2.07544 R13 2.07629 0.00001 0.00000 -0.00010 -0.00010 2.07619 R14 2.94316 0.00001 0.00000 0.00038 0.00037 2.94353 R15 2.07630 0.00000 0.00000 0.00008 0.00008 2.07638 R16 2.07538 0.00003 0.00000 0.00027 0.00027 2.07565 R17 2.04342 -0.00001 0.00000 0.00037 0.00037 2.04379 R18 2.61468 -0.00031 0.00000 -0.00044 -0.00044 2.61424 R19 2.63430 -0.00097 0.00000 -0.00111 -0.00112 2.63318 R20 2.04361 -0.00001 0.00000 -0.00033 -0.00033 2.04328 R21 2.63452 -0.00087 0.00000 -0.00454 -0.00454 2.62998 R22 2.68451 -0.00008 0.00000 -0.00067 -0.00067 2.68384 R23 2.68498 -0.00024 0.00000 0.00005 0.00005 2.68503 R24 2.06695 -0.00019 0.00000 -0.00044 -0.00044 2.06650 R25 2.08627 0.00032 0.00000 0.00097 0.00097 2.08724 A1 2.07750 -0.00002 0.00000 -0.00013 -0.00014 2.07736 A2 2.02354 -0.00003 0.00000 0.00044 0.00044 2.02398 A3 1.73556 0.00001 0.00000 0.00046 0.00046 1.73602 A4 2.10499 0.00006 0.00000 0.00268 0.00266 2.10765 A5 1.69989 -0.00007 0.00000 -0.00369 -0.00368 1.69621 A6 1.64480 0.00004 0.00000 -0.00385 -0.00385 1.64095 A7 2.09678 0.00001 0.00000 -0.00038 -0.00038 2.09640 A8 2.06886 -0.00001 0.00000 0.00084 0.00083 2.06969 A9 2.09007 -0.00001 0.00000 0.00002 0.00002 2.09010 A10 2.09009 -0.00001 0.00000 0.00040 0.00040 2.09049 A11 2.06937 0.00001 0.00000 -0.00123 -0.00123 2.06814 A12 2.09637 0.00000 0.00000 0.00078 0.00078 2.09716 A13 2.07774 -0.00002 0.00000 -0.00100 -0.00100 2.07674 A14 2.10686 0.00005 0.00000 -0.00260 -0.00264 2.10422 A15 1.69758 -0.00006 0.00000 0.00415 0.00416 1.70174 A16 2.02341 -0.00002 0.00000 -0.00003 -0.00004 2.02337 A17 1.73668 0.00001 0.00000 -0.00071 -0.00071 1.73597 A18 1.64125 0.00005 0.00000 0.00533 0.00534 1.64659 A19 1.92251 0.00001 0.00000 0.00049 0.00050 1.92302 A20 1.88607 0.00002 0.00000 -0.00085 -0.00084 1.88523 A21 1.96950 -0.00004 0.00000 -0.00025 -0.00030 1.96920 A22 1.83802 -0.00001 0.00000 0.00070 0.00069 1.83871 A23 1.93672 0.00002 0.00000 -0.00022 -0.00021 1.93651 A24 1.90556 0.00001 0.00000 0.00019 0.00020 1.90576 A25 1.96960 -0.00006 0.00000 -0.00047 -0.00051 1.96908 A26 1.88503 0.00003 0.00000 0.00161 0.00162 1.88665 A27 1.92321 0.00001 0.00000 -0.00063 -0.00061 1.92259 A28 1.90551 0.00001 0.00000 -0.00016 -0.00014 1.90537 A29 1.93650 0.00003 0.00000 0.00042 0.00043 1.93694 A30 1.83853 -0.00002 0.00000 -0.00076 -0.00076 1.83777 A31 1.54431 0.00001 0.00000 0.00523 0.00525 1.54956 A32 1.86730 0.00000 0.00000 0.00392 0.00390 1.87121 A33 1.78836 -0.00025 0.00000 -0.00207 -0.00206 1.78630 A34 2.22183 0.00000 0.00000 -0.00322 -0.00325 2.21858 A35 2.03175 -0.00006 0.00000 -0.00056 -0.00057 2.03118 A36 1.90134 0.00017 0.00000 -0.00036 -0.00036 1.90098 A37 1.86913 0.00002 0.00000 -0.00370 -0.00371 1.86542 A38 1.54754 -0.00001 0.00000 -0.00634 -0.00633 1.54121 A39 1.78629 -0.00023 0.00000 -0.00062 -0.00061 1.78568 A40 2.22030 0.00002 0.00000 0.00274 0.00270 2.22300 A41 1.90145 0.00011 0.00000 0.00112 0.00111 1.90256 A42 2.03132 -0.00003 0.00000 0.00216 0.00214 2.03346 A43 1.84805 -0.00023 0.00000 -0.00048 -0.00048 1.84757 A44 1.84787 -0.00020 0.00000 -0.00090 -0.00090 1.84697 A45 1.87296 0.00003 0.00000 0.00008 0.00007 1.87303 A46 1.91490 -0.00031 0.00000 -0.00212 -0.00213 1.91277 A47 1.91405 0.00039 0.00000 0.00407 0.00406 1.91810 A48 1.91436 -0.00025 0.00000 -0.00318 -0.00318 1.91119 A49 1.91453 0.00034 0.00000 0.00363 0.00362 1.91815 A50 1.93211 -0.00019 0.00000 -0.00239 -0.00238 1.92973 D1 -0.09690 0.00003 0.00000 0.00562 0.00562 -0.09129 D2 -2.98825 0.00002 0.00000 0.00349 0.00349 -2.98476 D3 -2.81006 0.00000 0.00000 -0.00236 -0.00237 -2.81243 D4 0.58178 -0.00001 0.00000 -0.00449 -0.00450 0.57728 D5 1.73817 -0.00001 0.00000 0.00387 0.00388 1.74205 D6 -1.15317 -0.00002 0.00000 0.00174 0.00175 -1.15142 D7 3.00196 0.00000 0.00000 0.00604 0.00603 3.00800 D8 -1.17317 0.00000 0.00000 0.00665 0.00664 -1.16653 D9 0.82656 0.00000 0.00000 0.00631 0.00631 0.83287 D10 -0.55546 0.00002 0.00000 0.01363 0.01363 -0.54183 D11 1.55259 0.00002 0.00000 0.01423 0.01424 1.56683 D12 -2.73086 0.00002 0.00000 0.01390 0.01391 -2.71695 D13 1.21042 -0.00002 0.00000 0.00742 0.00741 1.21783 D14 -2.96472 -0.00002 0.00000 0.00803 0.00802 -2.95670 D15 -0.96498 -0.00002 0.00000 0.00769 0.00769 -0.95729 D16 3.10918 -0.00003 0.00000 0.00463 0.00462 3.11381 D17 -0.92710 0.00000 0.00000 0.00437 0.00438 -0.92272 D18 1.11043 -0.00006 0.00000 0.00506 0.00506 1.11549 D19 0.99426 0.00001 0.00000 0.00566 0.00565 0.99992 D20 -3.04202 0.00004 0.00000 0.00540 0.00541 -3.03661 D21 -1.00450 -0.00002 0.00000 0.00609 0.00609 -0.99840 D22 -1.12861 -0.00004 0.00000 0.00430 0.00430 -1.12431 D23 1.11829 -0.00002 0.00000 0.00404 0.00405 1.12234 D24 -3.12737 -0.00008 0.00000 0.00473 0.00473 -3.12263 D25 2.89302 0.00002 0.00000 0.00143 0.00143 2.89445 D26 0.00019 0.00001 0.00000 0.00153 0.00153 0.00172 D27 0.00069 0.00000 0.00000 -0.00063 -0.00063 0.00006 D28 -2.89213 -0.00001 0.00000 -0.00053 -0.00054 -2.89267 D29 2.98651 -0.00001 0.00000 0.00276 0.00276 2.98927 D30 -0.57828 -0.00001 0.00000 -0.00697 -0.00696 -0.58524 D31 1.15145 0.00003 0.00000 0.00135 0.00134 1.15280 D32 0.09461 -0.00002 0.00000 0.00291 0.00291 0.09752 D33 2.81300 -0.00001 0.00000 -0.00682 -0.00681 2.80619 D34 -1.74045 0.00002 0.00000 0.00150 0.00150 -1.73895 D35 2.71893 -0.00001 0.00000 0.01575 0.01575 2.73468 D36 -1.56491 -0.00001 0.00000 0.01637 0.01637 -1.54855 D37 0.54384 -0.00001 0.00000 0.01586 0.01586 0.55970 D38 -0.83333 -0.00001 0.00000 0.00611 0.00611 -0.82722 D39 1.16600 -0.00001 0.00000 0.00673 0.00673 1.17274 D40 -3.00842 -0.00001 0.00000 0.00622 0.00622 -3.00220 D41 0.95762 0.00002 0.00000 0.00805 0.00805 0.96567 D42 2.95696 0.00002 0.00000 0.00866 0.00867 2.96563 D43 -1.21747 0.00002 0.00000 0.00816 0.00816 -1.20931 D44 3.03799 -0.00003 0.00000 0.00618 0.00616 3.04416 D45 -0.99825 -0.00003 0.00000 0.00550 0.00551 -0.99274 D46 1.00060 0.00005 0.00000 0.00570 0.00570 1.00629 D47 0.92316 0.00001 0.00000 0.00626 0.00626 0.92942 D48 -3.11309 0.00001 0.00000 0.00559 0.00560 -3.10749 D49 -1.11423 0.00009 0.00000 0.00579 0.00579 -1.10845 D50 -1.12149 0.00002 0.00000 0.00522 0.00521 -1.11628 D51 1.12545 0.00003 0.00000 0.00455 0.00456 1.13001 D52 3.12430 0.00010 0.00000 0.00474 0.00474 3.12905 D53 0.00728 -0.00001 0.00000 -0.01795 -0.01795 -0.01067 D54 -2.08905 -0.00002 0.00000 -0.01957 -0.01957 -2.10862 D55 2.17540 -0.00002 0.00000 -0.01880 -0.01881 2.15660 D56 -2.16003 0.00000 0.00000 -0.01823 -0.01822 -2.17825 D57 2.02683 -0.00001 0.00000 -0.01985 -0.01984 2.00699 D58 0.00809 -0.00001 0.00000 -0.01908 -0.01908 -0.01099 D59 2.10489 0.00000 0.00000 -0.01906 -0.01906 2.08583 D60 0.00856 -0.00001 0.00000 -0.02068 -0.02068 -0.01212 D61 -2.01017 -0.00001 0.00000 -0.01991 -0.01992 -2.03009 D62 0.00240 0.00000 0.00000 -0.00656 -0.00657 -0.00417 D63 -1.77280 -0.00001 0.00000 0.00375 0.00377 -1.76903 D64 1.92232 -0.00019 0.00000 -0.00853 -0.00853 1.91379 D65 1.77245 0.00002 0.00000 0.00223 0.00222 1.77467 D66 -0.00274 0.00001 0.00000 0.01255 0.01255 0.00981 D67 -2.59081 -0.00018 0.00000 0.00027 0.00025 -2.59055 D68 -1.91899 0.00022 0.00000 -0.00589 -0.00590 -1.92489 D69 2.58900 0.00021 0.00000 0.00442 0.00444 2.59343 D70 0.00093 0.00002 0.00000 -0.00786 -0.00786 -0.00693 D71 -2.15916 -0.00015 0.00000 0.00196 0.00196 -2.15720 D72 2.47363 -0.00002 0.00000 -0.00283 -0.00284 2.47079 D73 -0.18532 -0.00020 0.00000 0.00526 0.00525 -0.18007 D74 2.15877 0.00014 0.00000 0.00307 0.00306 2.16183 D75 0.18381 0.00018 0.00000 0.00708 0.00708 0.19089 D76 -2.47151 0.00000 0.00000 -0.00396 -0.00396 -2.47546 D77 0.29755 0.00031 0.00000 -0.00088 -0.00088 0.29668 D78 2.37644 -0.00015 0.00000 -0.00582 -0.00582 2.37062 D79 -1.78105 -0.00033 0.00000 -0.00753 -0.00754 -1.78859 D80 -0.29697 -0.00030 0.00000 -0.00381 -0.00382 -0.30078 D81 -2.37620 0.00019 0.00000 0.00045 0.00045 -2.37575 D82 1.78133 0.00038 0.00000 0.00312 0.00313 1.78445 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.031853 0.001800 NO RMS Displacement 0.006539 0.001200 NO Predicted change in Energy=-1.095213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112315 -1.367659 0.359986 2 1 0 0.975607 -2.446681 0.307534 3 6 0 0.787656 -0.706525 1.529871 4 1 0 0.323131 -1.246884 2.350865 5 6 0 0.783804 0.704899 1.529162 6 1 0 0.316505 1.243889 2.349425 7 6 0 1.103273 1.365059 0.356495 8 1 0 0.964801 2.443865 0.303646 9 6 0 2.115868 0.779217 -0.606000 10 1 0 1.950355 1.174654 -1.617163 11 1 0 3.111541 1.139068 -0.312355 12 6 0 2.114973 -0.778427 -0.609973 13 1 0 3.113928 -1.140515 -0.330188 14 1 0 1.937909 -1.168986 -1.621190 15 6 0 -0.714655 0.690580 -0.871971 16 1 0 -0.387040 1.341414 -1.671212 17 6 0 -0.719136 -0.692809 -0.870710 18 1 0 -0.389145 -1.350862 -1.662660 19 8 0 -1.781529 1.146517 -0.100269 20 8 0 -1.781696 -1.141954 -0.092168 21 6 0 -2.579292 0.003684 0.172767 22 1 0 -2.875982 0.006516 1.225294 23 1 0 -3.469371 0.001567 -0.481236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088912 0.000000 3 C 1.382438 2.134849 0.000000 4 H 2.144994 2.457731 1.087107 0.000000 5 C 2.402164 3.385502 1.411429 2.167226 0.000000 6 H 3.378072 4.268963 2.167434 2.490782 1.087065 7 C 2.732735 3.814192 2.401642 3.377629 1.383119 8 H 3.814794 4.890560 3.385257 4.269013 2.135101 9 C 2.559165 3.541350 2.921219 4.007748 2.517705 10 H 3.327880 4.215289 3.846365 4.925134 3.388343 11 H 3.276069 4.219487 3.492914 4.534395 2.999674 12 C 1.514378 2.218795 2.519102 3.492380 2.923725 13 H 2.129411 2.585572 3.009935 3.871422 3.506026 14 H 2.155489 2.505695 3.386169 4.288449 3.842932 15 C 3.015276 3.753748 3.158748 3.900954 2.830376 16 H 3.703094 4.485745 3.977549 4.835363 3.466760 17 C 2.307433 2.708594 2.834325 3.431016 3.157816 18 H 2.519079 2.635343 3.462988 4.077565 3.973625 19 O 3.860991 4.547436 3.562560 4.020699 3.070995 20 O 2.937803 3.076491 3.069558 3.226411 3.552657 21 C 3.942537 4.319694 3.698982 3.838241 3.693498 22 H 4.306231 4.657810 3.744788 3.615556 3.738196 23 H 4.855335 5.135553 4.761116 4.895151 4.756667 6 7 8 9 10 6 H 0.000000 7 C 2.146033 0.000000 8 H 2.458748 1.088940 0.000000 9 C 3.491156 1.514912 2.218888 0.000000 10 H 4.290464 2.156183 2.504340 1.098278 0.000000 11 H 3.861125 2.128750 2.586590 1.098674 1.747038 12 C 4.010273 2.559713 3.541294 1.557649 2.203645 13 H 4.548768 3.285144 4.227088 2.181185 2.893132 14 H 4.921047 3.321030 4.207687 2.204036 2.343677 15 C 3.427366 2.295411 2.697529 2.844373 2.809255 16 H 4.082892 2.516582 2.634946 2.777641 2.343959 17 C 3.897771 3.010319 3.748797 3.205336 3.342273 18 H 4.829856 3.698719 4.483246 3.453818 3.442900 19 O 3.226799 2.928904 3.064081 3.947199 4.028488 20 O 4.007003 3.848306 4.534095 4.375606 4.649783 21 C 3.829046 3.930443 4.304906 4.822081 5.009264 22 H 3.603711 4.293590 4.641306 5.373013 5.721681 23 H 4.887623 4.844582 5.122768 5.640496 5.660379 11 12 13 14 15 11 H 0.000000 12 C 2.181400 0.000000 13 H 2.279654 1.098772 0.000000 14 H 2.901305 1.098384 1.746573 0.000000 15 C 3.892825 3.198972 4.278375 3.324968 0.000000 16 H 3.758658 3.446741 4.496120 3.421987 1.081528 17 C 4.282711 2.847365 3.896792 2.801759 1.383396 18 H 4.503096 2.776048 3.753831 2.334519 2.213286 19 O 4.897670 4.375836 5.408224 4.637777 1.393421 20 O 5.403269 3.947697 4.901408 4.021704 2.259391 21 C 5.823232 4.822915 5.828801 4.999855 2.245034 22 H 6.284701 5.375311 6.293984 5.714702 3.088332 23 H 6.680631 5.640023 6.683337 5.648749 2.866334 16 17 18 19 20 16 H 0.000000 17 C 2.211142 0.000000 18 H 2.692290 1.081256 0.000000 19 O 2.109608 2.259508 3.258329 0.000000 20 O 3.256617 1.391723 2.109333 2.288485 0.000000 21 C 3.161606 2.243686 3.162331 1.420226 1.420857 22 H 4.045556 3.087761 4.045629 2.062655 2.062074 23 H 3.565388 2.863152 3.565476 2.074815 2.075393 21 22 23 21 C 0.000000 22 H 1.093547 0.000000 23 H 1.104520 1.806759 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110163 -1.367344 0.282031 2 1 0 0.973845 -2.446365 0.228548 3 6 0 0.818517 -0.712211 1.463927 4 1 0 0.378988 -1.257208 2.295549 5 6 0 0.812217 0.699192 1.469907 6 1 0 0.368036 1.233529 2.305908 7 6 0 1.096321 1.365339 0.291539 8 1 0 0.954516 2.444119 0.247764 9 6 0 2.081512 0.785819 -0.702701 10 1 0 1.885991 1.185603 -1.706771 11 1 0 3.084681 1.146159 -0.436445 12 6 0 2.083183 -0.771789 -0.713904 13 1 0 3.090471 -1.133309 -0.464962 14 1 0 1.877466 -1.158013 -1.721356 15 6 0 -0.755391 0.693156 -0.886700 16 1 0 -0.452271 1.348272 -1.692084 17 6 0 -0.757452 -0.690229 -0.891755 18 1 0 -0.449493 -1.344014 -1.696020 19 8 0 -1.800161 1.143552 -0.082199 20 8 0 -1.796154 -1.144928 -0.084761 21 6 0 -2.587681 -0.002005 0.208580 22 1 0 -2.853649 -0.004573 1.269287 23 1 0 -3.496392 -0.002760 -0.419279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530946 0.9986125 0.9270888 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 649.0895886503 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002688 0.000182 -0.001059 Ang= -0.33 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) = -500.490583389 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000139677 -0.000073282 -0.000102319 2 1 0.000058712 -0.000012102 0.000041703 3 6 0.000049008 0.000012962 0.000107912 4 1 0.000001746 -0.000002620 -0.000004463 5 6 -0.000040125 0.000051888 -0.000104921 6 1 -0.000043218 -0.000007842 -0.000021885 7 6 0.000126576 -0.000042568 0.000122475 8 1 -0.000037445 -0.000008170 -0.000016171 9 6 -0.000123747 0.000029536 -0.000010452 10 1 -0.000006104 -0.000002360 -0.000006490 11 1 0.000009348 0.000001775 -0.000005781 12 6 0.000091077 0.000020896 -0.000012146 13 1 -0.000016609 -0.000007590 0.000004776 14 1 -0.000000339 0.000008029 0.000010043 15 6 -0.000234920 0.000006310 -0.000317597 16 1 0.000054212 0.000011895 0.000039185 17 6 0.000500529 0.000043391 0.000014799 18 1 -0.000025486 0.000029129 -0.000058063 19 8 0.000241270 -0.000033240 0.000103269 20 8 -0.000334630 0.000048859 0.000054985 21 6 -0.000132393 -0.000084485 0.000159567 22 1 -0.000030840 0.000038564 0.000032871 23 1 0.000033054 -0.000028976 -0.000031297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500529 RMS 0.000107356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337434 RMS 0.000042661 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 -0.00003 0.00261 0.00399 0.00474 Eigenvalues --- 0.01344 0.01444 0.01500 0.01602 0.02304 Eigenvalues --- 0.02372 0.02528 0.02837 0.03216 0.03505 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07203 0.07504 Eigenvalues --- 0.07548 0.07946 0.08524 0.09194 0.09443 Eigenvalues --- 0.09549 0.10146 0.10659 0.10960 0.11803 Eigenvalues --- 0.11867 0.12633 0.14564 0.18599 0.18973 Eigenvalues --- 0.23121 0.25517 0.25789 0.25891 0.28657 Eigenvalues --- 0.29173 0.29886 0.30412 0.31512 0.31912 Eigenvalues --- 0.31952 0.32751 0.33968 0.35270 0.35271 Eigenvalues --- 0.35973 0.36065 0.37316 0.38793 0.39092 Eigenvalues --- 0.41516 0.41569 0.43826 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 -0.56274 -0.56107 -0.17475 0.17421 0.15640 D72 R18 D4 D30 D10 1 -0.15627 0.12388 0.11806 -0.11711 -0.11219 RFO step: Lambda0=1.555309527D-10 Lambda=-3.55500579D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.12706746 RMS(Int)= 0.08466416 Iteration 2 RMS(Cart)= 0.06673467 RMS(Int)= 0.01997141 Iteration 3 RMS(Cart)= 0.01610222 RMS(Int)= 0.00574674 Iteration 4 RMS(Cart)= 0.00037619 RMS(Int)= 0.00573398 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00573398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05774 0.00000 0.00000 0.00204 0.00204 2.05979 R2 2.61243 0.00006 0.00000 0.00984 0.00982 2.62225 R3 2.86176 0.00004 0.00000 0.00263 0.00311 2.86487 R4 4.36042 -0.00001 0.00000 -0.05379 -0.05390 4.30652 R5 2.05434 0.00000 0.00000 -0.00131 -0.00131 2.05303 R6 2.66721 0.00001 0.00000 0.00082 0.00032 2.66754 R7 2.05426 0.00000 0.00000 0.00094 0.00094 2.05519 R8 2.61372 -0.00008 0.00000 -0.01032 -0.01071 2.60301 R9 2.05780 0.00000 0.00000 -0.00208 -0.00208 2.05572 R10 2.86277 -0.00005 0.00000 -0.00361 -0.00233 2.86043 R11 4.33770 -0.00004 0.00000 0.03731 0.03634 4.37404 R12 2.07544 0.00000 0.00000 -0.00526 -0.00526 2.07018 R13 2.07619 0.00001 0.00000 0.00280 0.00280 2.07899 R14 2.94353 0.00003 0.00000 0.00040 0.00253 2.94606 R15 2.07638 -0.00001 0.00000 -0.00271 -0.00271 2.07367 R16 2.07565 -0.00001 0.00000 0.00461 0.00461 2.08026 R17 2.04379 0.00000 0.00000 -0.00217 -0.00217 2.04162 R18 2.61424 -0.00006 0.00000 -0.00191 -0.00689 2.60735 R19 2.63318 -0.00001 0.00000 0.00094 0.00010 2.63328 R20 2.04328 0.00002 0.00000 0.00216 0.00216 2.04544 R21 2.62998 0.00034 0.00000 0.02095 0.01963 2.64961 R22 2.68384 0.00011 0.00000 0.00744 0.01034 2.69417 R23 2.68503 -0.00002 0.00000 -0.00512 -0.00265 2.68238 R24 2.06650 0.00004 0.00000 0.00217 0.00217 2.06868 R25 2.08724 -0.00001 0.00000 -0.00028 -0.00028 2.08696 A1 2.07736 -0.00001 0.00000 -0.01378 -0.01385 2.06351 A2 2.02398 0.00002 0.00000 -0.01967 -0.00978 2.01420 A3 1.73602 0.00005 0.00000 0.04945 0.05208 1.78810 A4 2.10765 -0.00001 0.00000 0.04525 0.03532 2.14297 A5 1.69621 -0.00002 0.00000 -0.01525 -0.01024 1.68597 A6 1.64095 -0.00001 0.00000 -0.06122 -0.06869 1.57226 A7 2.09640 0.00000 0.00000 -0.01313 -0.01025 2.08614 A8 2.06969 -0.00002 0.00000 0.00231 -0.00466 2.06502 A9 2.09010 0.00002 0.00000 0.00023 0.00337 2.09346 A10 2.09049 -0.00002 0.00000 -0.00113 0.00259 2.09308 A11 2.06814 0.00003 0.00000 -0.00234 -0.00994 2.05820 A12 2.09716 -0.00001 0.00000 0.00976 0.01325 2.11040 A13 2.07674 -0.00001 0.00000 0.01069 0.01077 2.08751 A14 2.10422 0.00002 0.00000 -0.04348 -0.05215 2.05207 A15 1.70174 -0.00001 0.00000 0.00550 0.01016 1.71190 A16 2.02337 0.00000 0.00000 0.02147 0.03047 2.05384 A17 1.73597 -0.00002 0.00000 -0.04295 -0.04141 1.69455 A18 1.64659 -0.00001 0.00000 0.06328 0.05641 1.70300 A19 1.92302 0.00000 0.00000 0.02465 0.03694 1.95996 A20 1.88523 -0.00001 0.00000 -0.03309 -0.02561 1.85963 A21 1.96920 0.00002 0.00000 0.00650 -0.02593 1.94327 A22 1.83871 0.00000 0.00000 0.01081 0.00618 1.84488 A23 1.93651 0.00000 0.00000 -0.00366 0.00639 1.94290 A24 1.90576 -0.00001 0.00000 -0.00624 0.00225 1.90801 A25 1.96908 -0.00002 0.00000 -0.00886 -0.03914 1.92994 A26 1.88665 0.00000 0.00000 0.03438 0.04527 1.93192 A27 1.92259 0.00000 0.00000 -0.02443 -0.01648 1.90612 A28 1.90537 0.00001 0.00000 0.00780 0.01876 1.92413 A29 1.93694 0.00000 0.00000 0.00315 0.00978 1.94671 A30 1.83777 0.00000 0.00000 -0.01077 -0.01527 1.82250 A31 1.54956 -0.00001 0.00000 0.01569 0.01959 1.56915 A32 1.87121 0.00000 0.00000 -0.01555 -0.02513 1.84608 A33 1.78630 -0.00008 0.00000 -0.08717 -0.08123 1.70508 A34 2.21858 0.00002 0.00000 0.01935 0.01509 2.23367 A35 2.03118 0.00002 0.00000 0.00749 0.00728 2.03846 A36 1.90098 0.00001 0.00000 0.01551 0.01662 1.91761 A37 1.86542 0.00003 0.00000 0.01656 0.00498 1.87040 A38 1.54121 0.00003 0.00000 -0.00253 0.00320 1.54441 A39 1.78568 0.00002 0.00000 0.06258 0.06787 1.85356 A40 2.22300 -0.00002 0.00000 -0.01212 -0.01631 2.20669 A41 1.90256 -0.00006 0.00000 -0.02112 -0.01793 1.88463 A42 2.03346 0.00005 0.00000 -0.00360 -0.00488 2.02857 A43 1.84757 0.00011 0.00000 0.00075 -0.00194 1.84563 A44 1.84697 0.00005 0.00000 0.01390 0.01032 1.85729 A45 1.87303 -0.00010 0.00000 -0.00646 -0.00574 1.86729 A46 1.91277 0.00003 0.00000 -0.00147 -0.00235 1.91042 A47 1.91810 0.00000 0.00000 -0.00289 -0.00239 1.91571 A48 1.91119 0.00007 0.00000 0.01215 0.01118 1.92236 A49 1.91815 -0.00001 0.00000 -0.00469 -0.00412 1.91403 A50 1.92973 0.00001 0.00000 0.00315 0.00315 1.93288 D1 -0.09129 -0.00002 0.00000 -0.04209 -0.04322 -0.13451 D2 -2.98476 0.00000 0.00000 0.00560 0.00340 -2.98136 D3 -2.81243 -0.00001 0.00000 -0.06897 -0.07378 -2.88621 D4 0.57728 0.00001 0.00000 -0.02128 -0.02717 0.55012 D5 1.74205 0.00002 0.00000 0.00299 0.00780 1.74985 D6 -1.15142 0.00004 0.00000 0.05069 0.05441 -1.09701 D7 3.00800 0.00002 0.00000 0.30982 0.30600 -2.96919 D8 -1.16653 0.00003 0.00000 0.33757 0.33488 -0.83165 D9 0.83287 0.00003 0.00000 0.33090 0.33262 1.16549 D10 -0.54183 0.00000 0.00000 0.33666 0.33444 -0.20739 D11 1.56683 0.00001 0.00000 0.36441 0.36333 1.93015 D12 -2.71695 0.00001 0.00000 0.35774 0.36106 -2.35589 D13 1.21783 -0.00003 0.00000 0.28915 0.28365 1.50148 D14 -2.95670 -0.00002 0.00000 0.31690 0.31253 -2.64417 D15 -0.95729 -0.00002 0.00000 0.31023 0.31027 -0.64703 D16 3.11381 -0.00001 0.00000 0.16847 0.17375 -2.99563 D17 -0.92272 -0.00002 0.00000 0.15804 0.15856 -0.76415 D18 1.11549 0.00005 0.00000 0.15859 0.16097 1.27646 D19 0.99992 -0.00001 0.00000 0.17472 0.17796 1.17788 D20 -3.03661 -0.00002 0.00000 0.16430 0.16277 -2.87384 D21 -0.99840 0.00005 0.00000 0.16484 0.16518 -0.83322 D22 -1.12431 0.00001 0.00000 0.14272 0.15472 -0.96960 D23 1.12234 0.00000 0.00000 0.13229 0.13953 1.26188 D24 -3.12263 0.00007 0.00000 0.13284 0.14194 -2.98069 D25 2.89445 -0.00003 0.00000 -0.10518 -0.10459 2.78986 D26 0.00172 -0.00003 0.00000 -0.13462 -0.13424 -0.13252 D27 0.00006 -0.00001 0.00000 -0.05571 -0.05578 -0.05572 D28 -2.89267 -0.00001 0.00000 -0.08516 -0.08544 -2.97810 D29 2.98927 -0.00001 0.00000 0.01036 0.01116 3.00043 D30 -0.58524 0.00003 0.00000 -0.01365 -0.00827 -0.59351 D31 1.15280 0.00002 0.00000 0.05457 0.05080 1.20360 D32 0.09752 -0.00001 0.00000 -0.01759 -0.01719 0.08033 D33 2.80619 0.00003 0.00000 -0.04161 -0.03662 2.76957 D34 -1.73895 0.00002 0.00000 0.02662 0.02245 -1.71651 D35 2.73468 -0.00002 0.00000 0.34880 0.34496 3.07964 D36 -1.54855 -0.00002 0.00000 0.35631 0.35701 -1.19154 D37 0.55970 -0.00002 0.00000 0.32995 0.32782 0.88752 D38 -0.82722 0.00002 0.00000 0.32356 0.32175 -0.50547 D39 1.17274 0.00002 0.00000 0.33107 0.33380 1.50654 D40 -3.00220 0.00001 0.00000 0.30471 0.30462 -2.69758 D41 0.96567 -0.00001 0.00000 0.31177 0.31160 1.27727 D42 2.96563 -0.00001 0.00000 0.31928 0.32365 -2.99390 D43 -1.20931 -0.00001 0.00000 0.29292 0.29447 -0.91484 D44 3.04416 -0.00002 0.00000 0.14845 0.14971 -3.08932 D45 -0.99274 0.00000 0.00000 0.17167 0.16742 -0.82532 D46 1.00629 -0.00003 0.00000 0.14462 0.14477 1.15107 D47 0.92942 0.00000 0.00000 0.14671 0.14622 1.07563 D48 -3.10749 0.00002 0.00000 0.16994 0.16392 -2.94356 D49 -1.10845 -0.00001 0.00000 0.14289 0.14127 -0.96717 D50 -1.11628 0.00000 0.00000 0.11765 0.11049 -1.00579 D51 1.13001 0.00002 0.00000 0.14088 0.12820 1.25821 D52 3.12905 -0.00001 0.00000 0.11383 0.10555 -3.04859 D53 -0.01067 0.00002 0.00000 -0.45269 -0.44765 -0.45832 D54 -2.10862 0.00002 0.00000 -0.49577 -0.49179 -2.60041 D55 2.15660 0.00001 0.00000 -0.48911 -0.49015 1.66645 D56 -2.17825 0.00000 0.00000 -0.48723 -0.48162 -2.65987 D57 2.00699 0.00000 0.00000 -0.53032 -0.52577 1.48122 D58 -0.01099 0.00000 0.00000 -0.52366 -0.52412 -0.53511 D59 2.08583 0.00001 0.00000 -0.49457 -0.49419 1.59164 D60 -0.01212 0.00001 0.00000 -0.53765 -0.53833 -0.55045 D61 -2.03009 0.00000 0.00000 -0.53100 -0.53669 -2.56678 D62 -0.00417 -0.00001 0.00000 -0.20254 -0.20125 -0.20542 D63 -1.76903 -0.00006 0.00000 -0.20746 -0.20213 -1.97116 D64 1.91379 0.00000 0.00000 -0.13224 -0.12895 1.78484 D65 1.77467 -0.00001 0.00000 -0.18532 -0.18918 1.58549 D66 0.00981 -0.00006 0.00000 -0.19024 -0.19005 -0.18024 D67 -2.59055 -0.00001 0.00000 -0.11502 -0.11688 -2.70743 D68 -1.92489 0.00008 0.00000 -0.10185 -0.10401 -2.02890 D69 2.59343 0.00004 0.00000 -0.10677 -0.10489 2.48855 D70 -0.00693 0.00009 0.00000 -0.03155 -0.03171 -0.03864 D71 -2.15720 -0.00003 0.00000 0.08227 0.08825 -2.06895 D72 2.47079 0.00002 0.00000 0.10732 0.10624 2.57703 D73 -0.18007 -0.00007 0.00000 0.03002 0.02934 -0.15073 D74 2.16183 -0.00006 0.00000 0.06117 0.05301 2.21484 D75 0.19089 -0.00007 0.00000 0.02144 0.02253 0.21343 D76 -2.47546 0.00000 0.00000 0.08967 0.09067 -2.38479 D77 0.29668 0.00001 0.00000 -0.01869 -0.01685 0.27983 D78 2.37062 0.00005 0.00000 -0.00870 -0.00809 2.36253 D79 -1.78859 0.00009 0.00000 -0.00759 -0.00722 -1.79581 D80 -0.30078 0.00006 0.00000 -0.00262 -0.00429 -0.30507 D81 -2.37575 0.00004 0.00000 -0.00383 -0.00430 -2.38005 D82 1.78445 0.00000 0.00000 -0.01256 -0.01280 1.77166 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.905481 0.001800 NO RMS Displacement 0.185844 0.001200 NO Predicted change in Energy=-9.063187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189721 -1.353199 0.351334 2 1 0 1.166575 -2.442842 0.336252 3 6 0 0.866887 -0.706151 1.535663 4 1 0 0.480899 -1.281803 2.372286 5 6 0 0.703354 0.695705 1.509734 6 1 0 0.146067 1.191645 2.301101 7 6 0 1.028528 1.361755 0.348692 8 1 0 0.790713 2.418762 0.250858 9 6 0 2.182336 0.822086 -0.469049 10 1 0 2.326108 1.377644 -1.402210 11 1 0 3.093463 0.993817 0.123148 12 6 0 2.021948 -0.705193 -0.737621 13 1 0 3.006897 -1.183604 -0.809348 14 1 0 1.552380 -0.896594 -1.714702 15 6 0 -0.688659 0.558436 -0.979283 16 1 0 -0.283889 1.095790 -1.824639 17 6 0 -0.714924 -0.805679 -0.773826 18 1 0 -0.471225 -1.570015 -1.500456 19 8 0 -1.746506 1.160107 -0.300519 20 8 0 -1.778133 -1.092279 0.094140 21 6 0 -2.559507 0.089970 0.175342 22 1 0 -2.844586 0.282796 1.214529 23 1 0 -3.454629 -0.011528 -0.463475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089993 0.000000 3 C 1.387634 2.131782 0.000000 4 H 2.142843 2.442048 1.086416 0.000000 5 C 2.403425 3.382619 1.411601 2.168876 0.000000 6 H 3.371503 4.255768 2.169587 2.497024 1.087560 7 C 2.719736 3.807121 2.389825 3.373905 1.377454 8 H 3.794337 4.876859 3.379587 4.276754 2.135726 9 C 2.527879 3.512838 2.843376 3.923573 2.473650 10 H 3.438574 4.354638 3.886210 4.972351 3.402615 11 H 3.030641 3.945749 3.137313 4.130686 2.779229 12 C 1.516026 2.214562 2.549899 3.518356 2.958345 13 H 2.162885 2.506963 3.210402 4.063632 3.770445 14 H 2.146745 2.597333 3.327318 4.242632 3.695030 15 C 2.992190 3.765660 3.216187 3.998420 2.855126 16 H 3.592204 4.392632 3.982827 4.883855 3.500394 17 C 2.278911 2.729947 2.801031 3.399222 3.079012 18 H 2.496973 2.611074 3.428531 3.998467 3.946437 19 O 3.919572 4.676832 3.699230 4.250664 3.081314 20 O 2.990382 3.248683 3.036975 3.213891 3.370248 21 C 4.021246 4.508294 3.771533 3.994045 3.576839 22 H 4.438155 4.928477 3.854371 3.853209 3.584064 23 H 4.902446 5.282648 4.811918 5.014331 4.656452 6 7 8 9 10 6 H 0.000000 7 C 2.149320 0.000000 8 H 2.474849 1.087838 0.000000 9 C 3.457846 1.513676 2.237020 0.000000 10 H 4.301359 2.179363 2.484754 1.095492 0.000000 11 H 3.670117 2.109551 2.710985 1.100155 1.750107 12 C 4.043607 2.537564 3.500304 1.558985 2.207352 13 H 4.847788 3.425471 4.360339 2.195107 2.715686 14 H 4.739740 3.103571 3.928760 2.214126 2.422491 15 C 3.443638 2.314642 2.676304 2.927876 3.152584 16 H 4.149191 2.552752 2.685650 2.827509 2.658942 17 C 3.766403 2.999574 3.703234 3.337158 3.796003 18 H 4.739162 3.776756 4.535409 3.718512 4.064901 19 O 3.217336 2.857088 2.885430 3.946956 4.224598 20 O 3.713426 3.736901 4.353268 4.434782 5.018404 21 C 3.612848 3.810707 4.080803 4.841106 5.293015 22 H 3.309177 4.112766 4.325091 5.328716 5.897635 23 H 4.696330 4.758594 4.943633 5.698273 6.018965 11 12 13 14 15 11 H 0.000000 12 C 2.185339 0.000000 13 H 2.370276 1.097337 0.000000 14 H 3.053896 1.100825 1.737141 0.000000 15 C 3.963503 3.000424 4.089097 2.771319 0.000000 16 H 3.900100 3.121223 4.129858 2.711746 1.080377 17 C 4.306572 2.738955 3.741128 2.456456 1.379751 18 H 4.681488 2.746952 3.567111 2.143450 2.202091 19 O 4.861321 4.227487 5.324165 4.136736 1.393474 20 O 5.299537 3.909255 4.870436 3.795065 2.250345 21 C 5.725010 4.738725 5.794520 4.631759 2.247820 22 H 6.079235 5.335744 6.362882 5.413379 3.088173 23 H 6.650741 5.527134 6.576071 5.236320 2.870803 16 17 18 19 20 16 H 0.000000 17 C 2.214856 0.000000 18 H 2.691971 1.082399 0.000000 19 O 2.113369 2.269911 3.243417 0.000000 20 O 3.271411 1.402113 2.116359 2.286919 0.000000 21 C 3.192184 2.259557 3.150360 1.425696 1.419455 22 H 4.056436 3.110273 4.054244 2.066598 2.069644 23 H 3.623881 2.869317 3.522060 2.077731 2.071134 21 22 23 21 C 0.000000 22 H 1.094697 0.000000 23 H 1.104369 1.809551 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192444 -1.365939 0.154090 2 1 0 1.177981 -2.449992 0.041372 3 6 0 0.902515 -0.831812 1.401559 4 1 0 0.548537 -1.484755 2.194443 5 6 0 0.726457 0.564753 1.507506 6 1 0 0.190813 0.981126 2.357510 7 6 0 1.008442 1.336239 0.401760 8 1 0 0.758724 2.395013 0.407310 9 6 0 2.139794 0.885417 -0.497138 10 1 0 2.248748 1.524308 -1.380343 11 1 0 3.068055 1.013405 0.079310 12 6 0 1.983674 -0.613195 -0.897416 13 1 0 2.969786 -1.072071 -1.042894 14 1 0 1.484491 -0.721145 -1.872597 15 6 0 -0.743834 0.636415 -0.938890 16 1 0 -0.371045 1.252215 -1.744516 17 6 0 -0.752001 -0.740867 -0.856776 18 1 0 -0.525430 -1.433892 -1.656757 19 8 0 -1.784278 1.162575 -0.175738 20 8 0 -1.784244 -1.116407 0.014640 21 6 0 -2.572503 0.044847 0.226749 22 1 0 -2.825558 0.140116 1.287527 23 1 0 -3.486860 -0.008819 -0.390261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9629528 1.0071876 0.9400129 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 650.9993747077 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= 1.16D-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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 -0.031199 -0.000878 -0.005041 Ang= -3.62 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) = -500.487036898 A.U. after 15 cycles NFock= 15 Conv=0.48D-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 0.001333864 -0.003404718 0.002330737 2 1 -0.001663545 0.000228742 -0.000552762 3 6 -0.000650376 -0.000382967 -0.003133517 4 1 0.000465619 -0.000214901 0.000406358 5 6 -0.001717319 -0.001375197 0.003328535 6 1 0.000174180 -0.000170924 0.000000012 7 6 0.001635414 0.004473702 -0.002122893 8 1 0.000708904 0.000323602 0.000436431 9 6 0.000483343 -0.005844647 -0.002613108 10 1 -0.001901692 -0.000393806 -0.001227330 11 1 0.000788899 -0.002100130 -0.001198973 12 6 0.001373454 0.006249812 0.000635179 13 1 0.001445774 0.001194779 0.003159318 14 1 0.002547703 0.001384012 -0.000443786 15 6 0.001018034 0.003843027 0.004512669 16 1 -0.001857113 0.000150753 -0.000389217 17 6 -0.010812756 -0.002647370 0.000988339 18 1 0.001248321 -0.000734277 0.001648630 19 8 -0.002265879 -0.000942618 -0.001099566 20 8 0.004259260 -0.000570564 -0.001380577 21 6 0.003076044 0.001077231 -0.003211383 22 1 0.000637923 -0.000921534 -0.000532049 23 1 -0.000328054 0.000777992 0.000458950 ------------------------------------------------------------------- Cartesian Forces: Max 0.010812756 RMS 0.002448460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006695040 RMS 0.001265441 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00123 0.00285 0.00406 0.00484 Eigenvalues --- 0.01344 0.01446 0.01500 0.01602 0.02302 Eigenvalues --- 0.02371 0.02526 0.02836 0.03216 0.03504 Eigenvalues --- 0.03566 0.04063 0.04361 0.04632 0.05176 Eigenvalues --- 0.05181 0.05464 0.07159 0.07189 0.07498 Eigenvalues --- 0.07539 0.07946 0.08515 0.09093 0.09445 Eigenvalues --- 0.09569 0.10139 0.10653 0.10962 0.11760 Eigenvalues --- 0.11845 0.12593 0.14397 0.18085 0.18938 Eigenvalues --- 0.23094 0.25362 0.25408 0.25802 0.28397 Eigenvalues --- 0.29192 0.29870 0.30384 0.31478 0.31877 Eigenvalues --- 0.31921 0.32751 0.33961 0.35269 0.35269 Eigenvalues --- 0.35970 0.36064 0.37338 0.38792 0.39097 Eigenvalues --- 0.41292 0.41418 0.43769 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 0.56194 0.56093 -0.17591 0.17338 0.15626 D76 R18 D4 D63 D30 1 -0.15600 -0.12312 -0.12143 0.11532 0.11346 RFO step: Lambda0=4.457073601D-05 Lambda=-3.96118140D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05321059 RMS(Int)= 0.00204713 Iteration 2 RMS(Cart)= 0.00245372 RMS(Int)= 0.00063363 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00063363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 -0.00018 0.00000 -0.00165 -0.00165 2.05814 R2 2.62225 -0.00165 0.00000 -0.00375 -0.00385 2.61840 R3 2.86487 0.00311 0.00000 0.00278 0.00278 2.86765 R4 4.30652 0.00228 0.00000 0.06845 0.06829 4.37481 R5 2.05303 0.00026 0.00000 0.00138 0.00138 2.05441 R6 2.66754 0.00034 0.00000 0.00042 0.00000 2.66754 R7 2.05519 -0.00017 0.00000 -0.00095 -0.00095 2.05425 R8 2.60301 0.00337 0.00000 0.01705 0.01674 2.61975 R9 2.05572 0.00012 0.00000 0.00056 0.00056 2.05628 R10 2.86043 0.00283 0.00000 0.00579 0.00629 2.86673 R11 4.37404 0.00146 0.00000 -0.07562 -0.07560 4.29844 R12 2.07018 0.00059 0.00000 0.00237 0.00237 2.07255 R13 2.07899 -0.00032 0.00000 -0.00195 -0.00195 2.07705 R14 2.94606 -0.00670 0.00000 -0.02089 -0.02028 2.92577 R15 2.07367 0.00057 0.00000 0.00202 0.00202 2.07569 R16 2.08026 -0.00093 0.00000 -0.00320 -0.00320 2.07706 R17 2.04162 -0.00032 0.00000 0.00195 0.00195 2.04357 R18 2.60735 0.00346 0.00000 0.01251 0.01242 2.61977 R19 2.63328 -0.00184 0.00000 0.00503 0.00516 2.63844 R20 2.04544 -0.00031 0.00000 -0.00187 -0.00187 2.04357 R21 2.64961 -0.00593 0.00000 -0.02572 -0.02582 2.62379 R22 2.69417 -0.00195 0.00000 -0.01442 -0.01437 2.67980 R23 2.68238 0.00019 0.00000 0.00541 0.00528 2.68766 R24 2.06868 -0.00083 0.00000 -0.00195 -0.00195 2.06673 R25 2.08696 -0.00007 0.00000 0.00018 0.00018 2.08714 A1 2.06351 0.00037 0.00000 0.01087 0.01032 2.07382 A2 2.01420 0.00096 0.00000 0.00575 0.00696 2.02116 A3 1.78810 -0.00067 0.00000 -0.01475 -0.01455 1.77355 A4 2.14297 -0.00141 0.00000 -0.01654 -0.01707 2.12590 A5 1.68597 -0.00121 0.00000 -0.02284 -0.02187 1.66410 A6 1.57226 0.00205 0.00000 0.03643 0.03500 1.60726 A7 2.08614 -0.00045 0.00000 0.00147 0.00154 2.08768 A8 2.06502 0.00111 0.00000 0.01084 0.01017 2.07519 A9 2.09346 -0.00041 0.00000 -0.00405 -0.00389 2.08957 A10 2.09308 0.00034 0.00000 -0.00117 -0.00078 2.09230 A11 2.05820 -0.00074 0.00000 0.00120 0.00038 2.05858 A12 2.11040 0.00043 0.00000 -0.00297 -0.00260 2.10781 A13 2.08751 0.00028 0.00000 -0.00248 -0.00247 2.08504 A14 2.05207 -0.00103 0.00000 0.00677 0.00577 2.05784 A15 1.71190 -0.00133 0.00000 -0.00156 -0.00109 1.71081 A16 2.05384 0.00073 0.00000 -0.01026 -0.00937 2.04447 A17 1.69455 0.00020 0.00000 0.01228 0.01230 1.70685 A18 1.70300 0.00120 0.00000 0.00255 0.00216 1.70516 A19 1.95996 0.00013 0.00000 -0.01315 -0.01203 1.94793 A20 1.85963 0.00051 0.00000 0.00500 0.00553 1.86516 A21 1.94327 0.00089 0.00000 0.01889 0.01639 1.95966 A22 1.84488 0.00076 0.00000 0.00760 0.00719 1.85208 A23 1.94290 -0.00046 0.00000 -0.00168 -0.00092 1.94197 A24 1.90801 -0.00187 0.00000 -0.01755 -0.01683 1.89118 A25 1.92994 0.00173 0.00000 0.02787 0.02498 1.95493 A26 1.93192 -0.00042 0.00000 -0.02267 -0.02136 1.91056 A27 1.90612 0.00073 0.00000 0.00984 0.01053 1.91665 A28 1.92413 -0.00099 0.00000 -0.01394 -0.01287 1.91126 A29 1.94671 -0.00198 0.00000 -0.01410 -0.01360 1.93311 A30 1.82250 0.00085 0.00000 0.01136 0.01087 1.83337 A31 1.56915 -0.00006 0.00000 0.02037 0.02090 1.59004 A32 1.84608 -0.00003 0.00000 0.02988 0.02946 1.87553 A33 1.70508 0.00147 0.00000 0.03318 0.03374 1.73881 A34 2.23367 -0.00034 0.00000 -0.01672 -0.01854 2.21513 A35 2.03846 -0.00012 0.00000 -0.00833 -0.00983 2.02863 A36 1.91761 -0.00010 0.00000 -0.01268 -0.01331 1.90429 A37 1.87040 -0.00053 0.00000 -0.01911 -0.01986 1.85054 A38 1.54441 -0.00054 0.00000 -0.02545 -0.02449 1.51992 A39 1.85356 0.00005 0.00000 -0.02214 -0.02202 1.83154 A40 2.20669 0.00019 0.00000 0.02180 0.02015 2.22684 A41 1.88463 0.00086 0.00000 0.00988 0.01013 1.89476 A42 2.02857 -0.00046 0.00000 0.00848 0.00733 2.03591 A43 1.84563 -0.00208 0.00000 0.00184 0.00201 1.84764 A44 1.85729 -0.00153 0.00000 -0.00724 -0.00756 1.84972 A45 1.86729 0.00271 0.00000 0.00534 0.00522 1.87252 A46 1.91042 -0.00061 0.00000 0.00739 0.00745 1.91788 A47 1.91571 -0.00058 0.00000 0.00066 0.00064 1.91635 A48 1.92236 -0.00164 0.00000 -0.01535 -0.01531 1.90706 A49 1.91403 0.00027 0.00000 0.00565 0.00565 1.91968 A50 1.93288 -0.00007 0.00000 -0.00337 -0.00339 1.92950 D1 -0.13451 0.00079 0.00000 0.03362 0.03355 -0.10096 D2 -2.98136 -0.00005 0.00000 0.00352 0.00327 -2.97809 D3 -2.88621 0.00080 0.00000 0.03185 0.03118 -2.85503 D4 0.55012 -0.00003 0.00000 0.00175 0.00090 0.55102 D5 1.74985 -0.00062 0.00000 0.00579 0.00622 1.75606 D6 -1.09701 -0.00146 0.00000 -0.02431 -0.02406 -1.12107 D7 -2.96919 -0.00073 0.00000 -0.09702 -0.09724 -3.06643 D8 -0.83165 -0.00108 0.00000 -0.11112 -0.11141 -0.94306 D9 1.16549 0.00012 0.00000 -0.10437 -0.10431 1.06118 D10 -0.20739 -0.00085 0.00000 -0.09407 -0.09404 -0.30143 D11 1.93015 -0.00120 0.00000 -0.10817 -0.10821 1.82195 D12 -2.35589 0.00000 0.00000 -0.10142 -0.10111 -2.45700 D13 1.50148 -0.00110 0.00000 -0.09912 -0.09939 1.40209 D14 -2.64417 -0.00145 0.00000 -0.11322 -0.11356 -2.75772 D15 -0.64703 -0.00024 0.00000 -0.10647 -0.10646 -0.75348 D16 -2.99563 0.00024 0.00000 -0.03648 -0.03549 -3.03111 D17 -0.76415 0.00013 0.00000 -0.02661 -0.02633 -0.79049 D18 1.27646 -0.00052 0.00000 -0.02829 -0.02801 1.24845 D19 1.17788 0.00042 0.00000 -0.03659 -0.03592 1.14196 D20 -2.87384 0.00031 0.00000 -0.02672 -0.02676 -2.90060 D21 -0.83322 -0.00034 0.00000 -0.02840 -0.02844 -0.86166 D22 -0.96960 0.00165 0.00000 -0.02320 -0.02150 -0.99110 D23 1.26188 0.00155 0.00000 -0.01333 -0.01235 1.24953 D24 -2.98069 0.00090 0.00000 -0.01501 -0.01402 -2.99472 D25 2.78986 0.00082 0.00000 0.03996 0.03998 2.82984 D26 -0.13252 0.00063 0.00000 0.05510 0.05490 -0.07762 D27 -0.05572 -0.00002 0.00000 0.00876 0.00873 -0.04699 D28 -2.97810 -0.00020 0.00000 0.02389 0.02365 -2.95446 D29 3.00043 0.00018 0.00000 0.00047 0.00078 3.00121 D30 -0.59351 0.00033 0.00000 -0.01628 -0.01583 -0.60934 D31 1.20360 0.00069 0.00000 -0.01241 -0.01240 1.19119 D32 0.08033 0.00001 0.00000 0.01551 0.01559 0.09592 D33 2.76957 0.00015 0.00000 -0.00123 -0.00101 2.76856 D34 -1.71651 0.00051 0.00000 0.00263 0.00241 -1.71410 D35 3.07964 -0.00090 0.00000 -0.08057 -0.08064 2.99900 D36 -1.19154 0.00038 0.00000 -0.07534 -0.07506 -1.26660 D37 0.88752 -0.00108 0.00000 -0.08297 -0.08284 0.80468 D38 -0.50547 -0.00086 0.00000 -0.09505 -0.09516 -0.60063 D39 1.50654 0.00042 0.00000 -0.08982 -0.08958 1.41696 D40 -2.69758 -0.00104 0.00000 -0.09745 -0.09736 -2.79494 D41 1.27727 0.00023 0.00000 -0.08197 -0.08212 1.19516 D42 -2.99390 0.00151 0.00000 -0.07674 -0.07654 -3.07044 D43 -0.91484 0.00005 0.00000 -0.08436 -0.08432 -0.99916 D44 -3.08932 -0.00016 0.00000 -0.02904 -0.02899 -3.11830 D45 -0.82532 -0.00055 0.00000 -0.03245 -0.03307 -0.85840 D46 1.15107 -0.00012 0.00000 -0.02592 -0.02561 1.12546 D47 1.07563 -0.00019 0.00000 -0.02909 -0.02917 1.04646 D48 -2.94356 -0.00058 0.00000 -0.03250 -0.03326 -2.97682 D49 -0.96717 -0.00016 0.00000 -0.02596 -0.02580 -0.99297 D50 -1.00579 -0.00125 0.00000 -0.02178 -0.02275 -1.02854 D51 1.25821 -0.00164 0.00000 -0.02519 -0.02684 1.23137 D52 -3.04859 -0.00122 0.00000 -0.01866 -0.01937 -3.06796 D53 -0.45832 0.00100 0.00000 0.12240 0.12317 -0.33515 D54 -2.60041 0.00103 0.00000 0.14169 0.14228 -2.45812 D55 1.66645 0.00178 0.00000 0.14469 0.14469 1.81113 D56 -2.65987 0.00051 0.00000 0.12653 0.12717 -2.53270 D57 1.48122 0.00053 0.00000 0.14582 0.14629 1.62751 D58 -0.53511 0.00128 0.00000 0.14882 0.14869 -0.38642 D59 1.59164 0.00099 0.00000 0.12893 0.12911 1.72075 D60 -0.55045 0.00102 0.00000 0.14821 0.14823 -0.40222 D61 -2.56678 0.00177 0.00000 0.15122 0.15063 -2.41615 D62 -0.20542 0.00050 0.00000 0.04036 0.04067 -0.16476 D63 -1.97116 0.00157 0.00000 0.07961 0.08061 -1.89055 D64 1.78484 0.00071 0.00000 0.01010 0.01036 1.79519 D65 1.58549 0.00024 0.00000 0.08591 0.08517 1.67067 D66 -0.18024 0.00130 0.00000 0.12515 0.12512 -0.05513 D67 -2.70743 0.00045 0.00000 0.05564 0.05486 -2.65257 D68 -2.02890 -0.00111 0.00000 -0.00561 -0.00557 -2.03448 D69 2.48855 -0.00004 0.00000 0.03364 0.03437 2.52292 D70 -0.03864 -0.00090 0.00000 -0.03587 -0.03588 -0.07453 D71 -2.06895 0.00002 0.00000 -0.01831 -0.01817 -2.08712 D72 2.57703 -0.00064 0.00000 -0.05707 -0.05730 2.51973 D73 -0.15073 0.00060 0.00000 0.02539 0.02511 -0.12563 D74 2.21484 0.00039 0.00000 0.00121 0.00067 2.21551 D75 0.21343 0.00057 0.00000 0.02944 0.02953 0.24295 D76 -2.38479 -0.00038 0.00000 -0.03726 -0.03700 -2.42179 D77 0.27983 0.00012 0.00000 -0.00574 -0.00577 0.27406 D78 2.36253 -0.00060 0.00000 -0.01694 -0.01695 2.34557 D79 -1.79581 -0.00146 0.00000 -0.01596 -0.01595 -1.81176 D80 -0.30507 -0.00083 0.00000 -0.01486 -0.01482 -0.31989 D81 -2.38005 -0.00079 0.00000 -0.01839 -0.01834 -2.39838 D82 1.77166 0.00019 0.00000 -0.00789 -0.00787 1.76379 Item Value Threshold Converged? Maximum Force 0.006695 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.305256 0.001800 NO RMS Displacement 0.052872 0.001200 NO Predicted change in Energy=-2.803731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181587 -1.369851 0.346943 2 1 0 1.128581 -2.457254 0.316463 3 6 0 0.839873 -0.717062 1.520392 4 1 0 0.437047 -1.286532 2.354250 5 6 0 0.713714 0.688828 1.507085 6 1 0 0.176852 1.191982 2.307281 7 6 0 1.031323 1.358598 0.335592 8 1 0 0.819401 2.422709 0.253139 9 6 0 2.165870 0.811426 -0.509814 10 1 0 2.235699 1.327650 -1.474951 11 1 0 3.099355 1.036689 0.024919 12 6 0 2.070180 -0.722254 -0.698911 13 1 0 3.075617 -1.161552 -0.647814 14 1 0 1.702020 -0.968533 -1.704842 15 6 0 -0.692434 0.600935 -0.940563 16 1 0 -0.328623 1.152578 -1.796589 17 6 0 -0.741522 -0.777113 -0.797504 18 1 0 -0.470962 -1.526290 -1.528930 19 8 0 -1.763077 1.170675 -0.248823 20 8 0 -1.783029 -1.095229 0.063810 21 6 0 -2.567229 0.085309 0.182800 22 1 0 -2.851203 0.225919 1.229555 23 1 0 -3.465221 0.008000 -0.455538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089120 0.000000 3 C 1.385599 2.135665 0.000000 4 H 2.142559 2.449772 1.087145 0.000000 5 C 2.408940 3.389325 1.411602 2.167090 0.000000 6 H 3.378670 4.264513 2.168695 2.492576 1.087060 7 C 2.732608 3.817139 2.397658 3.380067 1.386312 8 H 3.810970 4.890157 3.385928 4.280108 2.142404 9 C 2.541814 3.527459 2.866405 3.948812 2.488307 10 H 3.421544 4.331324 3.886033 4.973115 3.408383 11 H 3.094021 4.022012 3.227590 4.232141 2.830036 12 C 1.517496 2.219869 2.537516 3.508180 2.949165 13 H 2.149484 2.529748 3.145987 3.998757 3.694060 14 H 2.154467 2.575033 3.347935 4.263508 3.747008 15 C 3.008924 3.774749 3.184553 3.961571 2.824174 16 H 3.638422 4.429370 3.982876 4.874933 3.495110 17 C 2.315048 2.749742 2.806610 3.403246 3.094806 18 H 2.504854 2.613562 3.416358 3.995129 3.940507 19 O 3.934496 4.673660 3.670016 4.201714 3.074066 20 O 2.990741 3.224348 3.023948 3.195536 3.391110 21 C 4.024681 4.487928 3.747171 3.952570 3.589227 22 H 4.425933 4.885881 3.820712 3.790123 3.605543 23 H 4.912767 5.270340 4.792061 4.979801 4.666788 6 7 8 9 10 6 H 0.000000 7 C 2.155328 0.000000 8 H 2.479327 1.088137 0.000000 9 C 3.469445 1.517007 2.234125 0.000000 10 H 4.308427 2.174752 2.488243 1.096746 0.000000 11 H 3.711377 2.115869 2.677934 1.099126 1.755042 12 C 4.035615 2.545460 3.515913 1.548253 2.198122 13 H 4.761780 3.390779 4.330029 2.176999 2.754223 14 H 4.805320 3.166820 4.014129 2.193514 2.368569 15 C 3.413720 2.274634 2.651306 2.898233 3.063926 16 H 4.135071 2.537340 2.670688 2.827485 2.590337 17 C 3.789517 2.998024 3.712033 3.325530 3.708478 18 H 4.746070 3.749118 4.520553 3.668296 3.933688 19 O 3.208964 2.861036 2.913545 3.953961 4.185480 20 O 3.755746 3.743756 4.379997 4.422464 4.938451 21 C 3.642543 3.820233 4.115537 4.838304 5.230646 22 H 3.356171 4.141996 4.387779 5.342214 5.865554 23 H 4.722253 4.761187 4.969006 5.688377 5.939795 11 12 13 14 15 11 H 0.000000 12 C 2.162640 0.000000 13 H 2.298999 1.098406 0.000000 14 H 2.994251 1.099132 1.743942 0.000000 15 C 3.936966 3.072664 4.170164 2.963235 0.000000 16 H 3.883601 3.236379 4.273609 2.937863 1.081410 17 C 4.326499 2.813965 3.839369 2.613580 1.386323 18 H 4.661596 2.791561 3.672550 2.250308 2.218178 19 O 4.871974 4.298793 5.386226 4.324708 1.396204 20 O 5.327688 3.945641 4.910932 3.910211 2.252806 21 C 5.748062 4.789064 5.838346 4.785421 2.245589 22 H 6.125164 5.370105 6.369991 5.547002 3.083882 23 H 6.662034 5.588665 6.647359 5.405068 2.876660 16 17 18 19 20 16 H 0.000000 17 C 2.211869 0.000000 18 H 2.695966 1.081412 0.000000 19 O 2.110347 2.266827 3.252976 0.000000 20 O 3.260217 1.388451 2.108117 2.287456 0.000000 21 C 3.173074 2.244543 3.149858 1.418089 1.422251 22 H 4.047178 3.092862 4.042898 2.064505 2.060434 23 H 3.598155 2.855150 3.531544 2.071675 2.077644 21 22 23 21 C 0.000000 22 H 1.093667 0.000000 23 H 1.104465 1.806666 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196322 -1.374719 0.154375 2 1 0 1.160136 -2.455529 0.025056 3 6 0 0.873330 -0.838715 1.390603 4 1 0 0.500560 -1.489578 2.177561 5 6 0 0.724201 0.559913 1.509843 6 1 0 0.199302 0.977597 2.365250 7 6 0 1.001796 1.340046 0.397999 8 1 0 0.770743 2.403164 0.418901 9 6 0 2.123707 0.893655 -0.520347 10 1 0 2.161228 1.497437 -1.435165 11 1 0 3.066412 1.086010 0.011052 12 6 0 2.048126 -0.617707 -0.847700 13 1 0 3.061481 -1.041310 -0.860660 14 1 0 1.659147 -0.777382 -1.863225 15 6 0 -0.740633 0.671137 -0.902179 16 1 0 -0.407123 1.305568 -1.711942 17 6 0 -0.763905 -0.714893 -0.885619 18 1 0 -0.499515 -1.388718 -1.689056 19 8 0 -1.802844 1.155266 -0.136208 20 8 0 -1.778453 -1.129746 -0.033337 21 6 0 -2.578414 0.020303 0.212112 22 1 0 -2.838567 0.059057 1.273680 23 1 0 -3.490601 -0.014590 -0.409611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9680400 1.0036678 0.9318094 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 650.3142757748 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= 1.14D-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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004065 0.003035 -0.002369 Ang= -0.64 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) = -500.489364209 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 0.000441433 0.001330749 0.000713840 2 1 -0.000705107 0.000064753 -0.000251634 3 6 0.000175738 0.000311492 0.000115170 4 1 0.000048315 0.000036284 0.000024449 5 6 0.000050496 -0.000408651 -0.001080885 6 1 0.000147772 -0.000014792 0.000070692 7 6 -0.000664067 -0.001322456 0.000550977 8 1 0.000574279 0.000155809 0.000432943 9 6 0.000556002 0.000526648 0.001571029 10 1 -0.000854666 -0.000484890 -0.000167931 11 1 0.000487478 0.000948762 -0.000888987 12 6 -0.001365446 -0.000957692 -0.000946941 13 1 0.000080050 0.000409343 0.000874913 14 1 0.000497474 -0.001034931 -0.000607054 15 6 0.000927257 -0.000466802 0.000808250 16 1 -0.000942594 0.000057653 -0.000276421 17 6 0.000311103 0.001035870 -0.001078652 18 1 0.000740909 0.000143029 0.000179047 19 8 0.000564467 0.000673474 -0.000135359 20 8 -0.000970368 -0.000140681 -0.000119970 21 6 -0.000170666 -0.000742981 0.000202290 22 1 0.000050982 0.000084796 -0.000008935 23 1 0.000019159 -0.000204784 0.000019169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571029 RMS 0.000636356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833479 RMS 0.000276296 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00105 0.00276 0.00441 0.00518 Eigenvalues --- 0.01346 0.01450 0.01505 0.01606 0.02306 Eigenvalues --- 0.02377 0.02530 0.02843 0.03220 0.03511 Eigenvalues --- 0.03597 0.04073 0.04364 0.04640 0.05182 Eigenvalues --- 0.05184 0.05468 0.07194 0.07198 0.07504 Eigenvalues --- 0.07547 0.07946 0.08533 0.09166 0.09449 Eigenvalues --- 0.09620 0.10151 0.10669 0.10963 0.11796 Eigenvalues --- 0.11858 0.12609 0.14486 0.18315 0.18956 Eigenvalues --- 0.23104 0.25471 0.25620 0.25796 0.28548 Eigenvalues --- 0.29195 0.29880 0.30401 0.31497 0.31896 Eigenvalues --- 0.31932 0.32751 0.33963 0.35270 0.35270 Eigenvalues --- 0.35971 0.36065 0.37330 0.38793 0.39095 Eigenvalues --- 0.41401 0.41503 0.43812 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 -0.56269 -0.56034 0.17484 -0.17396 -0.15847 D76 R18 D4 D63 D30 1 0.15431 0.12345 0.12031 -0.11503 -0.11442 RFO step: Lambda0=1.488931802D-07 Lambda=-1.36392336D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06336038 RMS(Int)= 0.00218716 Iteration 2 RMS(Cart)= 0.00279625 RMS(Int)= 0.00050026 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00050025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 -0.00002 0.00000 0.00014 0.00014 2.05828 R2 2.61840 -0.00031 0.00000 -0.00551 -0.00541 2.61299 R3 2.86765 -0.00061 0.00000 -0.00482 -0.00473 2.86292 R4 4.37481 -0.00023 0.00000 -0.01137 -0.01137 4.36344 R5 2.05441 -0.00002 0.00000 -0.00010 -0.00010 2.05430 R6 2.66754 -0.00071 0.00000 -0.00407 -0.00397 2.66357 R7 2.05425 -0.00003 0.00000 -0.00011 -0.00011 2.05413 R8 2.61975 -0.00083 0.00000 -0.00788 -0.00787 2.61188 R9 2.05628 0.00001 0.00000 0.00099 0.00099 2.05727 R10 2.86673 -0.00029 0.00000 -0.00196 -0.00202 2.86470 R11 4.29844 -0.00010 0.00000 0.02265 0.02257 4.32101 R12 2.07255 -0.00014 0.00000 0.00096 0.00096 2.07351 R13 2.07705 0.00018 0.00000 0.00030 0.00030 2.07735 R14 2.92577 0.00058 0.00000 0.01336 0.01339 2.93916 R15 2.07569 -0.00005 0.00000 0.00048 0.00048 2.07617 R16 2.07706 0.00062 0.00000 0.00233 0.00233 2.07939 R17 2.04357 -0.00007 0.00000 -0.00001 -0.00001 2.04356 R18 2.61977 -0.00061 0.00000 -0.00493 -0.00565 2.61412 R19 2.63844 -0.00002 0.00000 -0.00505 -0.00519 2.63326 R20 2.04357 -0.00004 0.00000 -0.00079 -0.00079 2.04279 R21 2.62379 0.00061 0.00000 0.00898 0.00873 2.63253 R22 2.67980 0.00058 0.00000 0.01063 0.01114 2.69094 R23 2.68766 -0.00054 0.00000 -0.00751 -0.00709 2.68057 R24 2.06673 -0.00001 0.00000 0.00004 0.00004 2.06677 R25 2.08714 -0.00001 0.00000 -0.00030 -0.00030 2.08684 A1 2.07382 -0.00008 0.00000 -0.00203 -0.00178 2.07204 A2 2.02116 -0.00028 0.00000 -0.00189 -0.00161 2.01955 A3 1.77355 -0.00011 0.00000 -0.02408 -0.02352 1.75003 A4 2.12590 0.00043 0.00000 0.00463 0.00412 2.13002 A5 1.66410 0.00034 0.00000 0.02642 0.02631 1.69042 A6 1.60726 -0.00040 0.00000 -0.00529 -0.00596 1.60131 A7 2.08768 0.00015 0.00000 0.00321 0.00350 2.09118 A8 2.07519 -0.00019 0.00000 -0.00354 -0.00410 2.07109 A9 2.08957 0.00004 0.00000 0.00222 0.00242 2.09199 A10 2.09230 -0.00013 0.00000 -0.00108 -0.00081 2.09149 A11 2.05858 0.00020 0.00000 0.00570 0.00509 2.06366 A12 2.10781 -0.00006 0.00000 -0.00438 -0.00410 2.10370 A13 2.08504 -0.00007 0.00000 -0.00760 -0.00762 2.07742 A14 2.05784 0.00019 0.00000 0.02328 0.02290 2.08074 A15 1.71081 0.00032 0.00000 -0.00243 -0.00232 1.70848 A16 2.04447 -0.00017 0.00000 -0.01243 -0.01189 2.03257 A17 1.70685 0.00004 0.00000 0.01942 0.01989 1.72674 A18 1.70516 -0.00026 0.00000 -0.02444 -0.02509 1.68007 A19 1.94793 0.00001 0.00000 -0.01289 -0.01220 1.93573 A20 1.86516 0.00014 0.00000 0.01105 0.01153 1.87669 A21 1.95966 -0.00021 0.00000 0.00774 0.00535 1.96501 A22 1.85208 -0.00016 0.00000 -0.00853 -0.00877 1.84331 A23 1.94197 -0.00008 0.00000 -0.01123 -0.01065 1.93132 A24 1.89118 0.00033 0.00000 0.01494 0.01553 1.90671 A25 1.95493 -0.00034 0.00000 0.00498 0.00314 1.95807 A26 1.91056 0.00011 0.00000 -0.00741 -0.00695 1.90361 A27 1.91665 -0.00014 0.00000 -0.00223 -0.00167 1.91498 A28 1.91126 -0.00022 0.00000 -0.00900 -0.00817 1.90308 A29 1.93311 0.00068 0.00000 0.01202 0.01229 1.94540 A30 1.83337 -0.00007 0.00000 0.00108 0.00081 1.83418 A31 1.59004 0.00023 0.00000 -0.01567 -0.01492 1.57512 A32 1.87553 -0.00017 0.00000 -0.00147 -0.00331 1.87222 A33 1.73881 0.00006 0.00000 0.01967 0.02071 1.75953 A34 2.21513 0.00004 0.00000 0.00128 0.00135 2.21648 A35 2.02863 -0.00027 0.00000 -0.00224 -0.00207 2.02655 A36 1.90429 0.00014 0.00000 0.00112 0.00095 1.90525 A37 1.85054 0.00006 0.00000 0.01181 0.01012 1.86066 A38 1.51992 -0.00012 0.00000 0.00477 0.00544 1.52537 A39 1.83154 -0.00008 0.00000 -0.01694 -0.01593 1.81561 A40 2.22684 0.00017 0.00000 -0.00204 -0.00199 2.22485 A41 1.89476 -0.00003 0.00000 0.00433 0.00423 1.89899 A42 2.03591 -0.00007 0.00000 -0.00362 -0.00352 2.03239 A43 1.84764 -0.00005 0.00000 0.00015 -0.00047 1.84717 A44 1.84972 0.00008 0.00000 0.00314 0.00225 1.85198 A45 1.87252 -0.00012 0.00000 0.00091 0.00087 1.87338 A46 1.91788 -0.00004 0.00000 -0.00789 -0.00805 1.90983 A47 1.91635 0.00018 0.00000 0.00222 0.00240 1.91875 A48 1.90706 0.00008 0.00000 0.00781 0.00770 1.91476 A49 1.91968 -0.00014 0.00000 -0.00374 -0.00360 1.91608 A50 1.92950 0.00003 0.00000 0.00068 0.00068 1.93018 D1 -0.10096 0.00009 0.00000 0.01423 0.01417 -0.08679 D2 -2.97809 0.00009 0.00000 0.00596 0.00603 -2.97206 D3 -2.85503 -0.00005 0.00000 0.01258 0.01237 -2.84266 D4 0.55102 -0.00005 0.00000 0.00431 0.00424 0.55526 D5 1.75606 0.00014 0.00000 0.00140 0.00196 1.75802 D6 -1.12107 0.00014 0.00000 -0.00686 -0.00618 -1.12724 D7 -3.06643 -0.00006 0.00000 -0.08059 -0.08095 3.13580 D8 -0.94306 -0.00050 0.00000 -0.09382 -0.09400 -1.03705 D9 1.06118 -0.00060 0.00000 -0.09792 -0.09781 0.96338 D10 -0.30143 0.00010 0.00000 -0.07907 -0.07930 -0.38072 D11 1.82195 -0.00033 0.00000 -0.09230 -0.09234 1.72961 D12 -2.45700 -0.00043 0.00000 -0.09640 -0.09615 -2.55315 D13 1.40209 0.00031 0.00000 -0.05060 -0.05138 1.35071 D14 -2.75772 -0.00013 0.00000 -0.06383 -0.06442 -2.82214 D15 -0.75348 -0.00022 0.00000 -0.06793 -0.06823 -0.82171 D16 -3.03111 -0.00027 0.00000 -0.08071 -0.08092 -3.11203 D17 -0.79049 -0.00012 0.00000 -0.07938 -0.07947 -0.86996 D18 1.24845 -0.00023 0.00000 -0.08316 -0.08288 1.16557 D19 1.14196 -0.00026 0.00000 -0.08080 -0.08102 1.06094 D20 -2.90060 -0.00011 0.00000 -0.07948 -0.07957 -2.98017 D21 -0.86166 -0.00021 0.00000 -0.08326 -0.08298 -0.94464 D22 -0.99110 -0.00067 0.00000 -0.08746 -0.08714 -1.07823 D23 1.24953 -0.00052 0.00000 -0.08614 -0.08569 1.16384 D24 -2.99472 -0.00063 0.00000 -0.08992 -0.08910 -3.08382 D25 2.82984 0.00010 0.00000 0.03013 0.03006 2.85990 D26 -0.07762 0.00006 0.00000 0.02959 0.02977 -0.04785 D27 -0.04699 0.00008 0.00000 0.02170 0.02175 -0.02524 D28 -2.95446 0.00004 0.00000 0.02117 0.02146 -2.93299 D29 3.00121 0.00011 0.00000 0.00637 0.00613 3.00734 D30 -0.60934 -0.00004 0.00000 0.01062 0.01091 -0.59843 D31 1.19119 -0.00011 0.00000 -0.01296 -0.01375 1.17745 D32 0.09592 0.00008 0.00000 0.00535 0.00537 0.10129 D33 2.76856 -0.00007 0.00000 0.00959 0.01015 2.77870 D34 -1.71410 -0.00014 0.00000 -0.01398 -0.01451 -1.72861 D35 2.99900 -0.00029 0.00000 -0.10873 -0.10926 2.88974 D36 -1.26660 -0.00040 0.00000 -0.11926 -0.11952 -1.38612 D37 0.80468 -0.00003 0.00000 -0.08961 -0.08973 0.71495 D38 -0.60063 -0.00042 0.00000 -0.10357 -0.10377 -0.70439 D39 1.41696 -0.00052 0.00000 -0.11411 -0.11402 1.30294 D40 -2.79494 -0.00015 0.00000 -0.08446 -0.08424 -2.87918 D41 1.19516 -0.00057 0.00000 -0.09798 -0.09758 1.09757 D42 -3.07044 -0.00067 0.00000 -0.10852 -0.10784 3.10490 D43 -0.99916 -0.00030 0.00000 -0.07887 -0.07805 -1.07721 D44 -3.11830 -0.00012 0.00000 -0.06935 -0.06931 3.09557 D45 -0.85840 -0.00002 0.00000 -0.07501 -0.07493 -0.93332 D46 1.12546 0.00010 0.00000 -0.06604 -0.06625 1.05921 D47 1.04646 -0.00014 0.00000 -0.06568 -0.06580 0.98065 D48 -2.97682 -0.00004 0.00000 -0.07134 -0.07142 -3.04824 D49 -0.99297 0.00008 0.00000 -0.06237 -0.06274 -1.05571 D50 -1.02854 0.00009 0.00000 -0.05163 -0.05199 -1.08053 D51 1.23137 0.00019 0.00000 -0.05729 -0.05761 1.17376 D52 -3.06796 0.00031 0.00000 -0.04832 -0.04893 -3.11689 D53 -0.33515 0.00000 0.00000 0.11380 0.11370 -0.22145 D54 -2.45812 0.00025 0.00000 0.12612 0.12603 -2.33209 D55 1.81113 0.00007 0.00000 0.12322 0.12288 1.93401 D56 -2.53270 0.00022 0.00000 0.13380 0.13405 -2.39866 D57 1.62751 0.00046 0.00000 0.14612 0.14638 1.77389 D58 -0.38642 0.00029 0.00000 0.14322 0.14323 -0.24319 D59 1.72075 0.00025 0.00000 0.14152 0.14149 1.86225 D60 -0.40222 0.00050 0.00000 0.15384 0.15383 -0.24839 D61 -2.41615 0.00033 0.00000 0.15094 0.15068 -2.26547 D62 -0.16476 0.00020 0.00000 0.08904 0.08902 -0.07574 D63 -1.89055 0.00023 0.00000 0.07382 0.07426 -1.81628 D64 1.79519 0.00012 0.00000 0.07723 0.07753 1.87272 D65 1.67067 0.00039 0.00000 0.06716 0.06667 1.73733 D66 -0.05513 0.00043 0.00000 0.05194 0.05191 -0.00322 D67 -2.65257 0.00032 0.00000 0.05535 0.05517 -2.59740 D68 -2.03448 0.00014 0.00000 0.06671 0.06640 -1.96807 D69 2.52292 0.00018 0.00000 0.05149 0.05164 2.57456 D70 -0.07453 0.00007 0.00000 0.05491 0.05491 -0.01962 D71 -2.08712 0.00010 0.00000 -0.04094 -0.03968 -2.12680 D72 2.51973 -0.00014 0.00000 -0.03272 -0.03283 2.48690 D73 -0.12563 -0.00001 0.00000 -0.03346 -0.03370 -0.15933 D74 2.21551 0.00002 0.00000 -0.04463 -0.04601 2.16950 D75 0.24295 0.00000 0.00000 -0.05186 -0.05171 0.19124 D76 -2.42179 -0.00018 0.00000 -0.04908 -0.04904 -2.47083 D77 0.27406 0.00001 0.00000 0.00151 0.00181 0.27586 D78 2.34557 0.00002 0.00000 0.00705 0.00708 2.35266 D79 -1.81176 0.00015 0.00000 0.00422 0.00428 -1.80748 D80 -0.31989 0.00004 0.00000 0.03197 0.03158 -0.28831 D81 -2.39838 0.00012 0.00000 0.03657 0.03646 -2.36193 D82 1.76379 0.00011 0.00000 0.03308 0.03296 1.79675 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.264786 0.001800 NO RMS Displacement 0.063443 0.001200 NO Predicted change in Energy=-1.014621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147312 -1.361140 0.366845 2 1 0 1.047544 -2.445195 0.331963 3 6 0 0.817239 -0.700805 1.536016 4 1 0 0.390139 -1.255264 2.367838 5 6 0 0.746005 0.706809 1.520520 6 1 0 0.243458 1.231766 2.328873 7 6 0 1.066635 1.364974 0.348196 8 1 0 0.895781 2.438048 0.281121 9 6 0 2.149411 0.796169 -0.547416 10 1 0 2.120933 1.261957 -1.540490 11 1 0 3.119492 1.079995 -0.115199 12 6 0 2.074293 -0.752852 -0.665576 13 1 0 3.081563 -1.171540 -0.534578 14 1 0 1.763136 -1.065122 -1.673778 15 6 0 -0.701579 0.644518 -0.909898 16 1 0 -0.363038 1.248882 -1.740302 17 6 0 -0.720340 -0.736862 -0.838885 18 1 0 -0.404311 -1.438784 -1.597820 19 8 0 -1.770154 1.154837 -0.175426 20 8 0 -1.788093 -1.130726 -0.035500 21 6 0 -2.573426 0.031943 0.173283 22 1 0 -2.857187 0.100979 1.227259 23 1 0 -3.470994 -0.002962 -0.469094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089194 0.000000 3 C 1.382734 2.132060 0.000000 4 H 2.142077 2.448041 1.087091 0.000000 5 C 2.401756 3.382118 1.409501 2.166638 0.000000 6 H 3.374859 4.260780 2.166259 2.491657 1.086999 7 C 2.727372 3.810252 2.395947 3.376722 1.382147 8 H 3.808471 4.885865 3.381321 4.272074 2.134416 9 C 2.548345 3.534665 2.890727 3.975188 2.500779 10 H 3.386222 4.289663 3.875170 4.960551 3.401235 11 H 3.175060 4.113379 3.346361 4.366724 2.906594 12 C 1.514992 2.216601 2.535725 3.505766 2.945161 13 H 2.142391 2.551534 3.104209 3.959140 3.634068 14 H 2.151978 2.537651 3.366041 4.272697 3.791812 15 C 3.011832 3.761379 3.177923 3.942660 2.829542 16 H 3.678782 4.464328 3.991064 4.869788 3.486658 17 C 2.309032 2.722994 2.829417 3.432925 3.130678 18 H 2.504689 2.616258 3.443505 4.048614 3.956114 19 O 3.890477 4.599684 3.614837 4.116266 3.067250 20 O 2.971797 3.147013 3.072824 3.245957 3.495624 21 C 3.977693 4.390081 3.727006 3.905854 3.645424 22 H 4.349036 4.746733 3.773539 3.699384 3.665518 23 H 4.885918 5.198401 4.785018 4.952252 4.716506 6 7 8 9 10 6 H 0.000000 7 C 2.149057 0.000000 8 H 2.464535 1.088658 0.000000 9 C 3.477850 1.515936 2.225719 0.000000 10 H 4.300906 2.165477 2.490472 1.097253 0.000000 11 H 3.777313 2.123716 2.635577 1.099284 1.749767 12 C 4.032045 2.555053 3.530859 1.555337 2.197067 13 H 4.693620 3.357548 4.297921 2.177372 2.802958 14 H 4.858635 3.237107 4.104404 2.209594 2.358194 15 C 3.424557 2.286577 2.680827 2.877939 2.957270 16 H 4.114160 2.533627 2.661746 2.817858 2.492029 17 C 3.852154 3.003357 3.734476 3.266590 3.544059 18 H 4.792740 3.716412 4.500054 3.552444 3.697856 19 O 3.214353 2.892354 2.993707 3.953481 4.124977 20 O 3.911371 3.811196 4.476559 4.413493 4.823941 21 C 3.744460 3.880414 4.223313 4.838248 5.146548 22 H 3.479401 4.215070 4.521265 5.357125 5.812915 23 H 4.811479 4.809293 5.058664 5.677473 5.832457 11 12 13 14 15 11 H 0.000000 12 C 2.180524 0.000000 13 H 2.290573 1.098659 0.000000 14 H 2.978321 1.100365 1.745666 0.000000 15 C 3.927056 3.117339 4.213204 3.095352 0.000000 16 H 3.846751 3.332050 4.379210 3.143192 1.081405 17 C 4.309176 2.800047 3.838751 2.640541 1.383331 18 H 4.578165 2.735518 3.654205 2.200732 2.213990 19 O 4.890590 4.319641 5.392604 4.433669 1.393459 20 O 5.383125 3.931642 4.895334 3.911457 2.257560 21 C 5.795770 4.787575 5.824803 4.839521 2.247741 22 H 6.203335 5.350826 6.323932 5.578817 3.083751 23 H 6.688240 5.599210 6.656265 5.474995 2.878055 16 17 18 19 20 16 H 0.000000 17 C 2.209840 0.000000 18 H 2.691756 1.080996 0.000000 19 O 2.106575 2.262921 3.258159 0.000000 20 O 3.255713 1.393074 2.109644 2.289912 0.000000 21 C 3.166790 2.247103 3.163053 1.423985 1.418498 22 H 4.042880 3.088210 4.045806 2.063924 2.062672 23 H 3.583640 2.870793 3.569335 2.078364 2.071717 21 22 23 21 C 0.000000 22 H 1.093688 0.000000 23 H 1.104308 1.806980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146956 -1.366495 0.259844 2 1 0 1.049248 -2.449682 0.200660 3 6 0 0.851135 -0.736994 1.454906 4 1 0 0.451412 -1.313756 2.285167 5 6 0 0.775451 0.670297 1.477175 6 1 0 0.296522 1.172920 2.313574 7 6 0 1.057983 1.358916 0.312567 8 1 0 0.882092 2.432712 0.277902 9 6 0 2.114304 0.816757 -0.629936 10 1 0 2.053957 1.307284 -1.609582 11 1 0 3.096413 1.093127 -0.220659 12 6 0 2.039996 -0.729061 -0.784837 13 1 0 3.052007 -1.147262 -0.695433 14 1 0 1.698855 -1.016983 -1.790585 15 6 0 -0.746046 0.663952 -0.908473 16 1 0 -0.434938 1.290246 -1.733340 17 6 0 -0.758681 -0.718836 -0.871844 18 1 0 -0.464156 -1.400286 -1.657614 19 8 0 -1.792965 1.151750 -0.128896 20 8 0 -1.800083 -1.136660 -0.046280 21 6 0 -2.581927 0.017534 0.215815 22 1 0 -2.833319 0.058993 1.279411 23 1 0 -3.498733 -0.004444 -0.399392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552738 1.0008801 0.9304960 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 649.6088573217 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 0.029422 -0.002193 0.006082 Ang= 3.45 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) = -500.490130005 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 -0.000306682 -0.001720477 -0.001271531 2 1 -0.000051239 -0.000050708 -0.000087199 3 6 -0.000021034 -0.000474370 0.000077894 4 1 0.000008180 -0.000023817 0.000001380 5 6 -0.000128543 0.000477854 0.001281082 6 1 -0.000064180 0.000075672 -0.000018280 7 6 0.000722778 0.001136778 -0.000920855 8 1 0.000052723 -0.000004689 -0.000182896 9 6 -0.000806613 -0.000294096 -0.001263188 10 1 -0.000460696 0.000259046 0.000001630 11 1 -0.000112740 -0.000344199 -0.000112473 12 6 0.001072489 0.000353762 0.001025511 13 1 -0.000135273 -0.000156971 0.000451967 14 1 0.000942388 0.000667580 0.000434363 15 6 0.000941368 0.000819358 0.000342961 16 1 0.000377548 0.000014410 -0.000011142 17 6 -0.002442654 -0.000715840 0.000682617 18 1 -0.000195022 -0.000048691 -0.000040459 19 8 -0.001823350 -0.001621012 0.000245091 20 8 0.002152701 -0.000688350 -0.000194504 21 6 0.000378316 0.002201585 -0.000505556 22 1 -0.000047854 -0.000270953 0.000015547 23 1 -0.000052609 0.000408125 0.000048039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002442654 RMS 0.000778516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608258 RMS 0.000356694 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00114 0.00285 0.00448 0.00515 Eigenvalues --- 0.01346 0.01451 0.01505 0.01608 0.02307 Eigenvalues --- 0.02382 0.02536 0.02845 0.03221 0.03513 Eigenvalues --- 0.03617 0.04080 0.04364 0.04645 0.05186 Eigenvalues --- 0.05186 0.05472 0.07201 0.07224 0.07509 Eigenvalues --- 0.07550 0.07947 0.08542 0.09209 0.09464 Eigenvalues --- 0.09645 0.10161 0.10677 0.10970 0.11807 Eigenvalues --- 0.11868 0.12635 0.14533 0.18477 0.18984 Eigenvalues --- 0.23152 0.25522 0.25769 0.25826 0.28635 Eigenvalues --- 0.29261 0.29886 0.30412 0.31510 0.31908 Eigenvalues --- 0.31965 0.32752 0.33968 0.35270 0.35271 Eigenvalues --- 0.35973 0.36065 0.37366 0.38793 0.39102 Eigenvalues --- 0.41478 0.41571 0.43844 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 0.56221 0.56121 -0.17519 0.17372 0.15797 D76 R18 D4 D30 D10 1 -0.15442 -0.12375 -0.11974 0.11533 0.11466 RFO step: Lambda0=2.219969070D-07 Lambda=-5.87246574D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03621208 RMS(Int)= 0.00095171 Iteration 2 RMS(Cart)= 0.00116720 RMS(Int)= 0.00028365 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00028365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05828 0.00006 0.00000 -0.00020 -0.00020 2.05808 R2 2.61299 0.00058 0.00000 0.00021 0.00017 2.61315 R3 2.86292 0.00044 0.00000 -0.00205 -0.00204 2.86088 R4 4.36344 0.00053 0.00000 0.01045 0.01044 4.37388 R5 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05427 R6 2.66357 0.00104 0.00000 0.00400 0.00397 2.66754 R7 2.05413 0.00005 0.00000 0.00020 0.00020 2.05433 R8 2.61188 0.00110 0.00000 0.00140 0.00141 2.61329 R9 2.05727 0.00000 0.00000 0.00028 0.00028 2.05755 R10 2.86470 -0.00005 0.00000 -0.00272 -0.00266 2.86205 R11 4.32101 -0.00012 0.00000 0.00624 0.00622 4.32723 R12 2.07351 0.00012 0.00000 0.00086 0.00086 2.07436 R13 2.07735 -0.00023 0.00000 -0.00077 -0.00077 2.07657 R14 2.93916 -0.00009 0.00000 0.00450 0.00458 2.94374 R15 2.07617 -0.00001 0.00000 -0.00015 -0.00015 2.07601 R16 2.07939 -0.00085 0.00000 -0.00282 -0.00282 2.07657 R17 2.04356 0.00014 0.00000 0.00006 0.00006 2.04362 R18 2.61412 0.00065 0.00000 -0.00096 -0.00117 2.61295 R19 2.63326 0.00043 0.00000 0.00396 0.00392 2.63717 R20 2.04279 0.00000 0.00000 0.00034 0.00034 2.04313 R21 2.63253 -0.00139 0.00000 -0.00669 -0.00675 2.62577 R22 2.69094 -0.00161 0.00000 -0.01286 -0.01272 2.67822 R23 2.68057 0.00132 0.00000 0.01074 0.01085 2.69143 R24 2.06677 0.00001 0.00000 0.00005 0.00005 2.06682 R25 2.08684 0.00000 0.00000 0.00018 0.00018 2.08702 A1 2.07204 0.00018 0.00000 0.00393 0.00390 2.07594 A2 2.01955 0.00035 0.00000 0.00259 0.00302 2.02256 A3 1.75003 0.00005 0.00000 -0.00650 -0.00649 1.74354 A4 2.13002 -0.00061 0.00000 -0.01222 -0.01273 2.11729 A5 1.69042 -0.00041 0.00000 -0.00163 -0.00127 1.68915 A6 1.60131 0.00055 0.00000 0.02289 0.02256 1.62387 A7 2.09118 -0.00013 0.00000 0.00223 0.00240 2.09357 A8 2.07109 0.00024 0.00000 0.00116 0.00080 2.07189 A9 2.09199 -0.00010 0.00000 -0.00288 -0.00268 2.08931 A10 2.09149 0.00018 0.00000 -0.00051 -0.00033 2.09116 A11 2.06366 -0.00024 0.00000 0.00253 0.00221 2.06588 A12 2.10370 0.00004 0.00000 -0.00358 -0.00344 2.10027 A13 2.07742 0.00011 0.00000 0.00099 0.00099 2.07841 A14 2.08074 -0.00020 0.00000 0.01138 0.01086 2.09160 A15 1.70848 -0.00031 0.00000 -0.00028 0.00007 1.70855 A16 2.03257 0.00010 0.00000 -0.00599 -0.00559 2.02698 A17 1.72674 0.00005 0.00000 0.00308 0.00304 1.72977 A18 1.68007 0.00027 0.00000 -0.01702 -0.01728 1.66279 A19 1.93573 -0.00009 0.00000 -0.00768 -0.00705 1.92868 A20 1.87669 -0.00024 0.00000 0.00194 0.00232 1.87901 A21 1.96501 0.00031 0.00000 0.00559 0.00394 1.96895 A22 1.84331 0.00017 0.00000 -0.00193 -0.00219 1.84112 A23 1.93132 0.00010 0.00000 0.00235 0.00282 1.93414 A24 1.90671 -0.00027 0.00000 -0.00069 -0.00018 1.90653 A25 1.95807 0.00042 0.00000 0.00981 0.00813 1.96620 A26 1.90361 -0.00025 0.00000 -0.01032 -0.00973 1.89389 A27 1.91498 0.00026 0.00000 0.00472 0.00519 1.92017 A28 1.90308 0.00035 0.00000 0.00195 0.00245 1.90553 A29 1.94540 -0.00084 0.00000 -0.00753 -0.00704 1.93836 A30 1.83418 0.00004 0.00000 0.00052 0.00027 1.83445 A31 1.57512 -0.00028 0.00000 -0.01486 -0.01477 1.56035 A32 1.87222 0.00038 0.00000 0.00165 0.00141 1.87363 A33 1.75953 0.00022 0.00000 0.01597 0.01617 1.77569 A34 2.21648 -0.00010 0.00000 0.00269 0.00249 2.21897 A35 2.02655 0.00029 0.00000 0.00165 0.00176 2.02831 A36 1.90525 -0.00033 0.00000 -0.00434 -0.00426 1.90099 A37 1.86066 -0.00013 0.00000 0.00167 0.00143 1.86209 A38 1.52537 0.00003 0.00000 0.00559 0.00571 1.53108 A39 1.81561 -0.00003 0.00000 -0.01597 -0.01582 1.79979 A40 2.22485 -0.00019 0.00000 -0.00257 -0.00279 2.22206 A41 1.89899 0.00024 0.00000 0.00415 0.00428 1.90327 A42 2.03239 0.00001 0.00000 0.00194 0.00200 2.03440 A43 1.84717 0.00012 0.00000 0.00284 0.00269 1.84986 A44 1.85198 -0.00024 0.00000 -0.00493 -0.00512 1.84686 A45 1.87338 0.00022 0.00000 -0.00015 -0.00010 1.87329 A46 1.90983 0.00013 0.00000 0.00684 0.00683 1.91666 A47 1.91875 -0.00033 0.00000 -0.00062 -0.00064 1.91810 A48 1.91476 -0.00023 0.00000 -0.00703 -0.00704 1.90772 A49 1.91608 0.00028 0.00000 0.00176 0.00175 1.91783 A50 1.93018 -0.00006 0.00000 -0.00078 -0.00078 1.92939 D1 -0.08679 0.00002 0.00000 -0.00219 -0.00222 -0.08902 D2 -2.97206 -0.00004 0.00000 -0.00395 -0.00406 -2.97612 D3 -2.84266 0.00016 0.00000 0.01428 0.01403 -2.82863 D4 0.55526 0.00010 0.00000 0.01252 0.01219 0.56745 D5 1.75802 -0.00012 0.00000 -0.00970 -0.00953 1.74849 D6 -1.12724 -0.00018 0.00000 -0.01146 -0.01137 -1.13861 D7 3.13580 -0.00043 0.00000 -0.06470 -0.06475 3.07104 D8 -1.03705 0.00012 0.00000 -0.06294 -0.06310 -1.10015 D9 0.96338 0.00016 0.00000 -0.06545 -0.06536 0.89802 D10 -0.38072 -0.00059 0.00000 -0.08030 -0.08022 -0.46094 D11 1.72961 -0.00005 0.00000 -0.07854 -0.07856 1.65105 D12 -2.55315 0.00000 0.00000 -0.08105 -0.08082 -2.63397 D13 1.35071 -0.00080 0.00000 -0.06922 -0.06930 1.28141 D14 -2.82214 -0.00026 0.00000 -0.06746 -0.06764 -2.88979 D15 -0.82171 -0.00021 0.00000 -0.06997 -0.06991 -0.89162 D16 -3.11203 0.00022 0.00000 -0.01740 -0.01716 -3.12919 D17 -0.86996 0.00000 0.00000 -0.01790 -0.01786 -0.88782 D18 1.16557 0.00002 0.00000 -0.01565 -0.01554 1.15003 D19 1.06094 0.00013 0.00000 -0.01944 -0.01928 1.04166 D20 -2.98017 -0.00008 0.00000 -0.01993 -0.01999 -3.00015 D21 -0.94464 -0.00007 0.00000 -0.01768 -0.01766 -0.96230 D22 -1.07823 0.00070 0.00000 -0.01058 -0.00999 -1.08822 D23 1.16384 0.00049 0.00000 -0.01107 -0.01069 1.15315 D24 -3.08382 0.00050 0.00000 -0.00882 -0.00837 -3.09219 D25 2.85990 0.00001 0.00000 0.01649 0.01656 2.87647 D26 -0.04785 0.00014 0.00000 0.02432 0.02429 -0.02356 D27 -0.02524 -0.00005 0.00000 0.01396 0.01397 -0.01127 D28 -2.93299 0.00008 0.00000 0.02179 0.02170 -2.91130 D29 3.00734 -0.00013 0.00000 -0.00901 -0.00885 2.99850 D30 -0.59843 -0.00010 0.00000 0.00446 0.00478 -0.59364 D31 1.17745 -0.00003 0.00000 -0.01276 -0.01276 1.16469 D32 0.10129 -0.00002 0.00000 -0.00155 -0.00151 0.09977 D33 2.77870 0.00001 0.00000 0.01191 0.01212 2.79082 D34 -1.72861 0.00009 0.00000 -0.00530 -0.00543 -1.73404 D35 2.88974 0.00004 0.00000 -0.07370 -0.07381 2.81592 D36 -1.38612 0.00005 0.00000 -0.07895 -0.07881 -1.46492 D37 0.71495 -0.00025 0.00000 -0.07510 -0.07505 0.63990 D38 -0.70439 0.00008 0.00000 -0.05891 -0.05902 -0.76341 D39 1.30294 0.00009 0.00000 -0.06416 -0.06401 1.23892 D40 -2.87918 -0.00021 0.00000 -0.06031 -0.06025 -2.93944 D41 1.09757 0.00029 0.00000 -0.06592 -0.06596 1.03161 D42 3.10490 0.00031 0.00000 -0.07116 -0.07095 3.03395 D43 -1.07721 0.00000 0.00000 -0.06732 -0.06720 -1.14441 D44 3.09557 0.00003 0.00000 -0.01413 -0.01408 3.08149 D45 -0.93332 -0.00009 0.00000 -0.01681 -0.01694 -0.95027 D46 1.05921 -0.00023 0.00000 -0.01421 -0.01417 1.04503 D47 0.98065 -0.00001 0.00000 -0.01588 -0.01592 0.96474 D48 -3.04824 -0.00013 0.00000 -0.01856 -0.01878 -3.06702 D49 -1.05571 -0.00027 0.00000 -0.01596 -0.01601 -1.07172 D50 -1.08053 -0.00018 0.00000 -0.00630 -0.00672 -1.08725 D51 1.17376 -0.00031 0.00000 -0.00899 -0.00959 1.16418 D52 -3.11689 -0.00044 0.00000 -0.00639 -0.00682 -3.12371 D53 -0.22145 0.00055 0.00000 0.10331 0.10353 -0.11793 D54 -2.33209 0.00036 0.00000 0.10862 0.10884 -2.22326 D55 1.93401 0.00058 0.00000 0.11112 0.11106 2.04507 D56 -2.39866 0.00037 0.00000 0.10742 0.10770 -2.29096 D57 1.77389 0.00017 0.00000 0.11274 0.11301 1.88690 D58 -0.24319 0.00040 0.00000 0.11524 0.11523 -0.12796 D59 1.86225 0.00027 0.00000 0.10883 0.10884 1.97109 D60 -0.24839 0.00007 0.00000 0.11415 0.11415 -0.13424 D61 -2.26547 0.00030 0.00000 0.11664 0.11638 -2.14909 D62 -0.07574 -0.00006 0.00000 0.02224 0.02227 -0.05346 D63 -1.81628 0.00009 0.00000 0.01452 0.01469 -1.80159 D64 1.87272 -0.00006 0.00000 0.00657 0.00670 1.87943 D65 1.73733 -0.00016 0.00000 0.00494 0.00478 1.74211 D66 -0.00322 -0.00002 0.00000 -0.00278 -0.00279 -0.00601 D67 -2.59740 -0.00016 0.00000 -0.01073 -0.01078 -2.60818 D68 -1.96807 -0.00034 0.00000 0.00506 0.00494 -1.96314 D69 2.57456 -0.00020 0.00000 -0.00266 -0.00264 2.57193 D70 -0.01962 -0.00034 0.00000 -0.01061 -0.01063 -0.03024 D71 -2.12680 -0.00023 0.00000 -0.00420 -0.00409 -2.13089 D72 2.48690 -0.00009 0.00000 0.00416 0.00405 2.49095 D73 -0.15933 0.00018 0.00000 0.00340 0.00337 -0.15596 D74 2.16950 0.00007 0.00000 0.00741 0.00725 2.17675 D75 0.19124 0.00013 0.00000 0.01142 0.01142 0.20266 D76 -2.47083 0.00009 0.00000 0.00616 0.00620 -2.46463 D77 0.27586 -0.00010 0.00000 0.00369 0.00370 0.27956 D78 2.35266 -0.00018 0.00000 -0.00102 -0.00101 2.35165 D79 -1.80748 -0.00038 0.00000 0.00202 0.00202 -1.80547 D80 -0.28831 -0.00011 0.00000 -0.00931 -0.00930 -0.29761 D81 -2.36193 -0.00027 0.00000 -0.01353 -0.01353 -2.37545 D82 1.79675 -0.00022 0.00000 -0.00916 -0.00915 1.78759 Item Value Threshold Converged? Maximum Force 0.001608 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.191322 0.001800 NO RMS Displacement 0.036159 0.001200 NO Predicted change in Energy=-3.549087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135573 -1.368867 0.362205 2 1 0 1.019721 -2.450828 0.316940 3 6 0 0.806839 -0.709014 1.532129 4 1 0 0.361915 -1.257930 2.358239 5 6 0 0.763360 0.701902 1.525651 6 1 0 0.276429 1.231406 2.340711 7 6 0 1.080046 1.363612 0.353367 8 1 0 0.921511 2.439141 0.293287 9 6 0 2.131175 0.791275 -0.574728 10 1 0 2.034716 1.224590 -1.578667 11 1 0 3.113879 1.118044 -0.207252 12 6 0 2.098340 -0.764860 -0.637883 13 1 0 3.104471 -1.155675 -0.433335 14 1 0 1.856099 -1.113903 -1.651300 15 6 0 -0.706994 0.663456 -0.895541 16 1 0 -0.365948 1.285680 -1.711649 17 6 0 -0.725386 -0.718404 -0.850604 18 1 0 -0.407374 -1.403596 -1.624120 19 8 0 -1.781929 1.154639 -0.153408 20 8 0 -1.783572 -1.132091 -0.050719 21 6 0 -2.578325 0.028517 0.172487 22 1 0 -2.867588 0.071446 1.226384 23 1 0 -3.473140 0.001087 -0.474244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089087 0.000000 3 C 1.382821 2.134460 0.000000 4 H 2.143596 2.454102 1.087071 0.000000 5 C 2.404211 3.386209 1.411600 2.166864 0.000000 6 H 3.378466 4.266964 2.168034 2.490865 1.087106 7 C 2.733058 3.815092 2.399979 3.377530 1.382895 8 H 3.814643 4.891013 3.385079 4.271476 2.135821 9 C 2.556420 3.541417 2.905784 3.991468 2.508086 10 H 3.361765 4.258197 3.863102 4.945745 3.395046 11 H 3.228422 4.170986 3.418483 4.449753 2.949757 12 C 1.513910 2.217566 2.525876 3.497862 2.935037 13 H 2.134220 2.566421 3.056414 3.914710 3.573376 14 H 2.153687 2.522076 3.376256 4.281324 3.818932 15 C 3.017833 3.761705 3.173160 3.927006 2.832946 16 H 3.688097 4.471773 3.984511 4.854249 3.477965 17 C 2.314557 2.722104 2.832881 3.430741 3.143281 18 H 2.515428 2.626978 3.452342 4.058597 3.965450 19 O 3.891756 4.590193 3.607764 4.089612 3.082646 20 O 2.957698 3.119726 3.065066 3.228317 3.512169 21 C 3.972620 4.371951 3.721815 3.882972 3.667609 22 H 4.341268 4.722302 3.768821 3.671244 3.697407 23 H 4.880232 5.179157 4.779958 4.931099 4.736946 6 7 8 9 10 6 H 0.000000 7 C 2.147746 0.000000 8 H 2.463067 1.088809 0.000000 9 C 3.483329 1.514530 2.220856 0.000000 10 H 4.295712 2.159508 2.493706 1.097706 0.000000 11 H 3.815244 2.123929 2.608125 1.098874 1.748349 12 C 4.021997 2.559276 3.538026 1.557762 2.201597 13 H 4.625074 3.326259 4.268020 2.181263 2.849881 14 H 4.892033 3.280096 4.156801 2.205533 2.346429 15 C 3.429724 2.289869 2.686707 2.859101 2.880712 16 H 4.103317 2.522155 2.647223 2.787947 2.405120 17 C 3.871677 3.007312 3.740434 3.242711 3.453037 18 H 4.809439 3.712185 4.495444 3.516094 3.587929 19 O 3.234711 2.914000 3.026230 3.952458 4.074682 20 O 3.943179 3.819965 4.493274 4.393081 4.740031 21 C 3.781237 3.898573 4.251417 4.829028 5.077132 22 H 3.531582 4.244487 4.564419 5.361883 5.764602 23 H 4.847362 4.824202 5.083913 5.660640 5.749190 11 12 13 14 15 11 H 0.000000 12 C 2.182221 0.000000 13 H 2.284951 1.098579 0.000000 14 H 2.940897 1.098874 1.744597 0.000000 15 C 3.908895 3.158540 4.248545 3.209302 0.000000 16 H 3.794800 3.380888 4.431490 3.270953 1.081438 17 C 4.304230 2.832108 3.877257 2.731592 1.382713 18 H 4.556908 2.767535 3.716516 2.282098 2.212082 19 O 4.896241 4.356109 5.412284 4.541499 1.395532 20 O 5.391905 3.943205 4.903051 3.976103 2.257595 21 C 5.807965 4.812208 5.836394 4.929040 2.246266 22 H 6.239281 5.369856 6.318701 5.656796 3.085646 23 H 6.686382 5.626264 6.678678 5.570409 2.875377 16 17 18 19 20 16 H 0.000000 17 C 2.210644 0.000000 18 H 2.691019 1.081178 0.000000 19 O 2.109571 2.260677 3.255298 0.000000 20 O 3.257908 1.389500 2.107896 2.289036 0.000000 21 C 3.166234 2.244547 3.160976 1.417252 1.424242 22 H 4.045319 3.086547 4.043980 2.062956 2.062665 23 H 3.582736 2.865218 3.562903 2.072152 2.078006 21 22 23 21 C 0.000000 22 H 1.093716 0.000000 23 H 1.104404 1.806593 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140111 -1.371372 0.247361 2 1 0 1.029531 -2.452230 0.172343 3 6 0 0.843210 -0.749935 1.446469 4 1 0 0.427054 -1.326974 2.268396 5 6 0 0.790953 0.660178 1.484747 6 1 0 0.325898 1.161071 2.330105 7 6 0 1.067684 1.359642 0.324329 8 1 0 0.900835 2.435364 0.302218 9 6 0 2.093475 0.823360 -0.652378 10 1 0 1.963789 1.286488 -1.639117 11 1 0 3.084924 1.145638 -0.304972 12 6 0 2.068216 -0.730307 -0.762382 13 1 0 3.082483 -1.120113 -0.600551 14 1 0 1.797299 -1.049887 -1.778255 15 6 0 -0.752329 0.685464 -0.890801 16 1 0 -0.440142 1.334739 -1.697331 17 6 0 -0.760916 -0.697219 -0.887887 18 1 0 -0.462483 -1.356182 -1.691412 19 8 0 -1.807095 1.146151 -0.101659 20 8 0 -1.791663 -1.142605 -0.069410 21 6 0 -2.586296 0.005018 0.213404 22 1 0 -2.843525 0.013661 1.276406 23 1 0 -3.500244 -0.008909 -0.406445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533244 0.9984791 0.9272022 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 649.1109642973 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004361 -0.000130 -0.001076 Ang= -0.51 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) = -500.490467902 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 -0.000287780 -0.000045803 0.000290359 2 1 0.000029142 0.000039086 0.000004429 3 6 -0.000095199 -0.000057337 -0.000161080 4 1 0.000015228 -0.000062076 0.000015855 5 6 -0.000042613 -0.000112698 0.000151588 6 1 -0.000066089 -0.000065309 -0.000031765 7 6 0.000121379 0.000214939 0.000216840 8 1 -0.000049428 -0.000014206 0.000010417 9 6 -0.000126523 -0.000414802 -0.000536947 10 1 -0.000186870 0.000030198 -0.000060907 11 1 0.000058933 -0.000172980 -0.000117750 12 6 0.000529443 0.000481129 0.000019191 13 1 0.000069706 0.000067519 0.000248185 14 1 0.000076830 0.000017754 -0.000019362 15 6 -0.000776407 0.000572168 0.000179451 16 1 -0.000138517 -0.000043403 -0.000067531 17 6 0.000568062 -0.000395271 -0.000666118 18 1 0.000294258 -0.000118795 0.000100056 19 8 0.001560890 0.000990756 -0.000025098 20 8 -0.001469664 0.001098075 0.000290564 21 6 -0.000077217 -0.001960896 0.000201610 22 1 -0.000010002 0.000154408 -0.000020210 23 1 0.000002438 -0.000202458 -0.000021774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960896 RMS 0.000456399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001323455 RMS 0.000189740 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 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00066 0.00279 0.00451 0.00517 Eigenvalues --- 0.01346 0.01451 0.01504 0.01608 0.02307 Eigenvalues --- 0.02389 0.02539 0.02841 0.03221 0.03519 Eigenvalues --- 0.03620 0.04083 0.04363 0.04648 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07226 0.07509 Eigenvalues --- 0.07548 0.07946 0.08542 0.09220 0.09483 Eigenvalues --- 0.09663 0.10161 0.10680 0.10972 0.11810 Eigenvalues --- 0.11867 0.12640 0.14559 0.18567 0.18985 Eigenvalues --- 0.23162 0.25532 0.25812 0.25856 0.28656 Eigenvalues --- 0.29261 0.29889 0.30415 0.31517 0.31912 Eigenvalues --- 0.31963 0.32752 0.33969 0.35270 0.35271 Eigenvalues --- 0.35974 0.36065 0.37359 0.38793 0.39101 Eigenvalues --- 0.41511 0.41586 0.43851 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 0.56275 0.56074 -0.17468 0.17427 0.15681 D76 R18 D4 D30 D10 1 -0.15565 -0.12375 -0.11886 0.11640 0.11429 RFO step: Lambda0=8.390839980D-08 Lambda=-2.44360894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03892573 RMS(Int)= 0.00093045 Iteration 2 RMS(Cart)= 0.00117024 RMS(Int)= 0.00026892 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00026892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 -0.00004 0.00000 -0.00017 -0.00017 2.05791 R2 2.61315 -0.00018 0.00000 -0.00099 -0.00094 2.61222 R3 2.86088 0.00036 0.00000 0.00153 0.00154 2.86241 R4 4.37388 0.00013 0.00000 -0.01902 -0.01901 4.35487 R5 2.05427 0.00004 0.00000 0.00010 0.00010 2.05436 R6 2.66754 -0.00006 0.00000 0.00011 0.00018 2.66772 R7 2.05433 -0.00003 0.00000 -0.00006 -0.00006 2.05428 R8 2.61329 0.00018 0.00000 -0.00081 -0.00079 2.61251 R9 2.05755 -0.00001 0.00000 0.00017 0.00017 2.05772 R10 2.86205 0.00035 0.00000 -0.00062 -0.00064 2.86141 R11 4.32723 -0.00011 0.00000 0.02223 0.02220 4.34943 R12 2.07436 0.00008 0.00000 0.00098 0.00098 2.07535 R13 2.07657 -0.00004 0.00000 -0.00026 -0.00026 2.07631 R14 2.94374 -0.00039 0.00000 0.00218 0.00216 2.94590 R15 2.07601 0.00009 0.00000 0.00015 0.00015 2.07617 R16 2.07657 -0.00001 0.00000 -0.00076 -0.00076 2.07582 R17 2.04362 -0.00002 0.00000 0.00003 0.00003 2.04365 R18 2.61295 0.00034 0.00000 0.00093 0.00064 2.61359 R19 2.63717 -0.00056 0.00000 -0.00742 -0.00751 2.62966 R20 2.04313 0.00009 0.00000 0.00030 0.00030 2.04343 R21 2.62577 0.00071 0.00000 0.00830 0.00823 2.63400 R22 2.67822 0.00132 0.00000 0.01367 0.01386 2.69208 R23 2.69143 -0.00115 0.00000 -0.01378 -0.01358 2.67785 R24 2.06682 -0.00001 0.00000 -0.00019 -0.00019 2.06663 R25 2.08702 0.00002 0.00000 0.00013 0.00013 2.08715 A1 2.07594 -0.00006 0.00000 0.00148 0.00148 2.07742 A2 2.02256 0.00003 0.00000 -0.00109 -0.00078 2.02178 A3 1.74354 0.00003 0.00000 -0.00597 -0.00583 1.73771 A4 2.11729 0.00001 0.00000 -0.00796 -0.00849 2.10880 A5 1.68915 -0.00004 0.00000 0.01023 0.01041 1.69956 A6 1.62387 0.00004 0.00000 0.01463 0.01436 1.63823 A7 2.09357 -0.00007 0.00000 0.00281 0.00295 2.09653 A8 2.07189 0.00005 0.00000 -0.00299 -0.00329 2.06860 A9 2.08931 0.00003 0.00000 0.00145 0.00161 2.09091 A10 2.09116 -0.00002 0.00000 -0.00148 -0.00131 2.08985 A11 2.06588 -0.00003 0.00000 0.00329 0.00295 2.06883 A12 2.10027 0.00005 0.00000 -0.00346 -0.00331 2.09695 A13 2.07841 0.00000 0.00000 -0.00176 -0.00177 2.07664 A14 2.09160 -0.00001 0.00000 0.01432 0.01382 2.10542 A15 1.70855 -0.00003 0.00000 -0.00671 -0.00651 1.70205 A16 2.02698 0.00004 0.00000 -0.00319 -0.00292 2.02406 A17 1.72977 -0.00007 0.00000 0.00334 0.00345 1.73322 A18 1.66279 0.00002 0.00000 -0.01785 -0.01809 1.64469 A19 1.92868 -0.00002 0.00000 -0.00561 -0.00512 1.92356 A20 1.87901 0.00007 0.00000 0.00543 0.00590 1.88491 A21 1.96895 0.00002 0.00000 0.00061 -0.00094 1.96801 A22 1.84112 0.00004 0.00000 -0.00282 -0.00305 1.83807 A23 1.93414 0.00009 0.00000 0.00302 0.00342 1.93756 A24 1.90653 -0.00021 0.00000 -0.00072 -0.00021 1.90632 A25 1.96620 0.00003 0.00000 0.00432 0.00282 1.96902 A26 1.89389 0.00002 0.00000 -0.00699 -0.00656 1.88732 A27 1.92017 -0.00003 0.00000 -0.00003 0.00048 1.92064 A28 1.90553 -0.00002 0.00000 0.00108 0.00162 1.90715 A29 1.93836 -0.00005 0.00000 -0.00146 -0.00109 1.93727 A30 1.83445 0.00006 0.00000 0.00279 0.00256 1.83701 A31 1.56035 0.00005 0.00000 -0.01377 -0.01357 1.54678 A32 1.87363 -0.00004 0.00000 -0.00477 -0.00531 1.86832 A33 1.77569 -0.00017 0.00000 0.00462 0.00496 1.78066 A34 2.21897 -0.00006 0.00000 -0.00014 -0.00029 2.21868 A35 2.02831 0.00000 0.00000 0.00536 0.00542 2.03373 A36 1.90099 0.00014 0.00000 0.00330 0.00326 1.90425 A37 1.86209 -0.00004 0.00000 0.00622 0.00567 1.86776 A38 1.53108 -0.00001 0.00000 0.00887 0.00904 1.54012 A39 1.79979 0.00010 0.00000 -0.00786 -0.00749 1.79230 A40 2.22206 0.00009 0.00000 0.00171 0.00162 2.22368 A41 1.90327 -0.00022 0.00000 -0.00330 -0.00331 1.89995 A42 2.03440 0.00013 0.00000 -0.00291 -0.00283 2.03157 A43 1.84986 -0.00013 0.00000 -0.00408 -0.00440 1.84546 A44 1.84686 0.00020 0.00000 0.00378 0.00349 1.85035 A45 1.87329 0.00001 0.00000 -0.00011 -0.00008 1.87320 A46 1.91666 -0.00011 0.00000 -0.00842 -0.00845 1.90821 A47 1.91810 0.00014 0.00000 0.00001 0.00002 1.91813 A48 1.90772 0.00009 0.00000 0.00851 0.00848 1.91619 A49 1.91783 -0.00014 0.00000 -0.00029 -0.00028 1.91755 A50 1.92939 0.00001 0.00000 0.00032 0.00030 1.92970 D1 -0.08902 0.00001 0.00000 -0.00518 -0.00525 -0.09427 D2 -2.97612 -0.00006 0.00000 -0.01098 -0.01110 -2.98722 D3 -2.82863 0.00003 0.00000 0.01661 0.01639 -2.81224 D4 0.56745 -0.00004 0.00000 0.01081 0.01055 0.57800 D5 1.74849 0.00000 0.00000 -0.00560 -0.00537 1.74312 D6 -1.13861 -0.00006 0.00000 -0.01139 -0.01121 -1.14983 D7 3.07104 -0.00004 0.00000 -0.05568 -0.05585 3.01519 D8 -1.10015 -0.00003 0.00000 -0.05636 -0.05652 -1.15667 D9 0.89802 0.00003 0.00000 -0.05691 -0.05685 0.84117 D10 -0.46094 -0.00008 0.00000 -0.07622 -0.07627 -0.53722 D11 1.65105 -0.00007 0.00000 -0.07689 -0.07695 1.57410 D12 -2.63397 -0.00001 0.00000 -0.07745 -0.07727 -2.71124 D13 1.28141 -0.00010 0.00000 -0.05624 -0.05649 1.22491 D14 -2.88979 -0.00010 0.00000 -0.05692 -0.05717 -2.94695 D15 -0.89162 -0.00004 0.00000 -0.05747 -0.05749 -0.94911 D16 -3.12919 -0.00007 0.00000 -0.03692 -0.03689 3.11711 D17 -0.88782 0.00001 0.00000 -0.03083 -0.03080 -0.91863 D18 1.15003 0.00015 0.00000 -0.03226 -0.03212 1.11791 D19 1.04166 -0.00001 0.00000 -0.03982 -0.03985 1.00181 D20 -3.00015 0.00007 0.00000 -0.03373 -0.03376 -3.03392 D21 -0.96230 0.00021 0.00000 -0.03516 -0.03508 -0.99739 D22 -1.08822 -0.00003 0.00000 -0.03567 -0.03538 -1.12360 D23 1.15315 0.00006 0.00000 -0.02958 -0.02930 1.12385 D24 -3.09219 0.00020 0.00000 -0.03101 -0.03062 -3.12280 D25 2.87647 0.00005 0.00000 0.01291 0.01296 2.88942 D26 -0.02356 0.00005 0.00000 0.02096 0.02098 -0.00258 D27 -0.01127 -0.00001 0.00000 0.00693 0.00693 -0.00435 D28 -2.91130 0.00000 0.00000 0.01497 0.01495 -2.89635 D29 2.99850 -0.00002 0.00000 -0.01237 -0.01230 2.98619 D30 -0.59364 0.00008 0.00000 0.00989 0.01019 -0.58346 D31 1.16469 0.00008 0.00000 -0.01168 -0.01188 1.15280 D32 0.09977 0.00000 0.00000 -0.00457 -0.00453 0.09524 D33 2.79082 0.00009 0.00000 0.01769 0.01795 2.80877 D34 -1.73404 0.00009 0.00000 -0.00388 -0.00411 -1.73815 D35 2.81592 -0.00008 0.00000 -0.07666 -0.07690 2.73903 D36 -1.46492 0.00000 0.00000 -0.07991 -0.07993 -1.54485 D37 0.63990 -0.00020 0.00000 -0.07676 -0.07677 0.56313 D38 -0.76341 0.00001 0.00000 -0.05484 -0.05494 -0.81835 D39 1.23892 0.00008 0.00000 -0.05810 -0.05797 1.18096 D40 -2.93944 -0.00011 0.00000 -0.05494 -0.05481 -2.99425 D41 1.03161 -0.00005 0.00000 -0.06108 -0.06102 0.97060 D42 3.03395 0.00003 0.00000 -0.06434 -0.06404 2.96990 D43 -1.14441 -0.00017 0.00000 -0.06118 -0.06089 -1.20530 D44 3.08149 0.00000 0.00000 -0.03290 -0.03287 3.04862 D45 -0.95027 -0.00005 0.00000 -0.03961 -0.03958 -0.98985 D46 1.04503 0.00001 0.00000 -0.03569 -0.03577 1.00926 D47 0.96474 0.00002 0.00000 -0.03010 -0.03013 0.93460 D48 -3.06702 -0.00003 0.00000 -0.03681 -0.03685 -3.10387 D49 -1.07172 0.00003 0.00000 -0.03289 -0.03304 -1.10476 D50 -1.08725 -0.00001 0.00000 -0.02335 -0.02366 -1.11091 D51 1.16418 -0.00006 0.00000 -0.03007 -0.03037 1.13380 D52 -3.12371 0.00000 0.00000 -0.02615 -0.02656 3.13291 D53 -0.11793 0.00017 0.00000 0.10110 0.10108 -0.01685 D54 -2.22326 0.00013 0.00000 0.10637 0.10642 -2.11684 D55 2.04507 0.00010 0.00000 0.10318 0.10298 2.14805 D56 -2.29096 0.00011 0.00000 0.10572 0.10589 -2.18507 D57 1.88690 0.00008 0.00000 0.11100 0.11124 1.99813 D58 -0.12796 0.00005 0.00000 0.10780 0.10779 -0.02017 D59 1.97109 0.00013 0.00000 0.10784 0.10776 2.07885 D60 -0.13424 0.00009 0.00000 0.11311 0.11310 -0.02113 D61 -2.14909 0.00006 0.00000 0.10991 0.10966 -2.03943 D62 -0.05346 0.00007 0.00000 0.04682 0.04681 -0.00666 D63 -1.80159 0.00008 0.00000 0.02910 0.02926 -1.77233 D64 1.87943 0.00007 0.00000 0.03930 0.03942 1.91885 D65 1.74211 0.00007 0.00000 0.02415 0.02397 1.76608 D66 -0.00601 0.00008 0.00000 0.00643 0.00643 0.00042 D67 -2.60818 0.00007 0.00000 0.01663 0.01658 -2.59159 D68 -1.96314 0.00023 0.00000 0.04228 0.04216 -1.92098 D69 2.57193 0.00024 0.00000 0.02455 0.02461 2.59654 D70 -0.03024 0.00023 0.00000 0.03476 0.03477 0.00453 D71 -2.13089 -0.00003 0.00000 -0.02685 -0.02647 -2.15736 D72 2.49095 0.00001 0.00000 -0.01484 -0.01487 2.47608 D73 -0.15596 -0.00010 0.00000 -0.02883 -0.02891 -0.18487 D74 2.17675 -0.00016 0.00000 -0.02181 -0.02215 2.15460 D75 0.20266 -0.00007 0.00000 -0.02379 -0.02371 0.17895 D76 -2.46463 -0.00009 0.00000 -0.01646 -0.01639 -2.48102 D77 0.27956 0.00010 0.00000 0.01435 0.01441 0.29397 D78 2.35165 0.00016 0.00000 0.01982 0.01983 2.37148 D79 -1.80547 0.00019 0.00000 0.01476 0.01478 -1.79069 D80 -0.29761 0.00004 0.00000 0.00589 0.00583 -0.29178 D81 -2.37545 0.00011 0.00000 0.01131 0.01131 -2.36415 D82 1.78759 0.00013 0.00000 0.00567 0.00566 1.79325 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.187954 0.001800 NO RMS Displacement 0.038892 0.001200 NO Predicted change in Energy=-1.489209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112135 -1.366160 0.361958 2 1 0 0.979377 -2.445814 0.310594 3 6 0 0.789227 -0.705599 1.532519 4 1 0 0.327212 -1.246519 2.354579 5 6 0 0.783313 0.706085 1.530285 6 1 0 0.312945 1.244668 2.349076 7 6 0 1.103704 1.365982 0.358478 8 1 0 0.960796 2.444091 0.304059 9 6 0 2.116614 0.781978 -0.603669 10 1 0 1.954484 1.181239 -1.613819 11 1 0 3.112245 1.139401 -0.306713 12 6 0 2.112079 -0.776901 -0.611323 13 1 0 3.111261 -1.143763 -0.339104 14 1 0 1.927223 -1.165016 -1.622184 15 6 0 -0.715532 0.686554 -0.876920 16 1 0 -0.382315 1.334878 -1.675786 17 6 0 -0.716734 -0.696480 -0.869898 18 1 0 -0.385621 -1.357668 -1.658875 19 8 0 -1.778170 1.146868 -0.105334 20 8 0 -1.786992 -1.142182 -0.096125 21 6 0 -2.579322 0.001833 0.171247 22 1 0 -2.872635 0.011105 1.224753 23 1 0 -3.471476 0.001046 -0.479846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088997 0.000000 3 C 1.382326 2.134855 0.000000 4 H 2.144985 2.457948 1.087123 0.000000 5 C 2.401523 3.385344 1.411698 2.167983 0.000000 6 H 3.376946 4.268395 2.167291 2.491234 1.087077 7 C 2.732157 3.814123 2.401815 3.378242 1.382478 8 H 3.813695 4.889945 3.385128 4.269270 2.134431 9 C 2.560451 3.542291 2.922009 4.008490 2.517381 10 H 3.332040 4.220156 3.849341 4.928510 3.388629 11 H 3.274966 4.217103 3.490446 4.531170 2.997707 12 C 1.514724 2.217705 2.520135 3.493260 2.924269 13 H 2.130129 2.581157 3.014432 3.875231 3.512249 14 H 2.154448 2.504892 3.385003 4.287345 3.840261 15 C 3.014767 3.754282 3.163508 3.907259 2.835763 16 H 3.698836 4.482582 3.978602 4.838479 3.468855 17 C 2.304496 2.707494 2.835420 3.433602 3.158830 18 H 2.515375 2.631747 3.462724 4.077782 3.974446 19 O 3.858437 4.548014 3.564508 4.026426 3.070949 20 O 2.943628 3.085073 3.078959 3.238317 3.559181 21 C 3.941399 4.321427 3.701437 3.843600 3.694627 22 H 4.303448 4.659413 3.744010 3.618997 3.733939 23 H 4.856684 5.140235 4.764719 4.901063 4.758249 6 7 8 9 10 6 H 0.000000 7 C 2.145343 0.000000 8 H 2.457727 1.088900 0.000000 9 C 3.490846 1.514190 2.218672 0.000000 10 H 4.289897 2.155902 2.502093 1.098226 0.000000 11 H 3.860101 2.127923 2.589207 1.098734 1.746622 12 C 4.010933 2.559156 3.540927 1.558904 2.205482 13 H 4.556478 3.288727 4.232122 2.183528 2.892865 14 H 4.917659 3.317703 4.203575 2.205454 2.346429 15 C 3.431662 2.301619 2.700689 2.846897 2.813667 16 H 4.085466 2.519414 2.637060 2.774847 2.342664 17 C 3.897446 3.012748 3.749063 3.206957 3.348829 18 H 4.829474 3.702171 4.485457 3.457271 3.453140 19 O 3.225903 2.927171 3.058157 3.943453 4.026092 20 O 4.010710 3.854046 4.535619 4.381567 4.658361 21 C 3.827895 3.932002 4.302871 4.822959 5.013268 22 H 3.596344 4.289218 4.632741 5.369355 5.720821 23 H 4.885819 4.847485 5.121329 5.643752 5.667433 11 12 13 14 15 11 H 0.000000 12 C 2.182964 0.000000 13 H 2.283394 1.098660 0.000000 14 H 2.906042 1.098474 1.746050 0.000000 15 C 3.896419 3.194938 4.275938 3.311779 0.000000 16 H 3.758261 3.437251 4.487254 3.403866 1.081455 17 C 4.283541 2.841744 3.890417 2.788542 1.383053 18 H 4.505416 2.770048 3.743759 2.321144 2.213400 19 O 4.894565 4.369319 5.404458 4.623373 1.391558 20 O 5.408558 3.949888 4.904276 4.015566 2.258749 21 C 5.823783 4.819552 5.827141 4.988675 2.245264 22 H 6.279907 5.370242 6.291770 5.703240 3.086480 23 H 6.683653 5.639022 6.683025 5.640087 2.867545 16 17 18 19 20 16 H 0.000000 17 C 2.210816 0.000000 18 H 2.692601 1.081336 0.000000 19 O 2.109521 2.260341 3.259660 0.000000 20 O 3.256421 1.393854 2.110086 2.289086 0.000000 21 C 3.164709 2.245186 3.163844 1.424587 1.417055 22 H 4.045639 3.088066 4.046491 2.063236 2.062380 23 H 3.571036 2.868325 3.571934 2.078570 2.071642 21 22 23 21 C 0.000000 22 H 1.093615 0.000000 23 H 1.104474 1.806757 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108416 -1.367154 0.285074 2 1 0 0.974250 -2.446673 0.234533 3 6 0 0.821470 -0.710196 1.466976 4 1 0 0.384916 -1.253687 2.301167 5 6 0 0.815355 0.701487 1.469199 6 1 0 0.370249 1.237503 2.303648 7 6 0 1.099622 1.364984 0.290128 8 1 0 0.955010 2.443226 0.243379 9 6 0 2.082625 0.784083 -0.704372 10 1 0 1.889577 1.186367 -1.707866 11 1 0 3.086856 1.140794 -0.436986 12 6 0 2.078007 -0.774766 -0.716604 13 1 0 3.085097 -1.142262 -0.476246 14 1 0 1.862296 -1.159857 -1.722496 15 6 0 -0.756555 0.688953 -0.890990 16 1 0 -0.448038 1.339752 -1.697725 17 6 0 -0.757409 -0.694097 -0.888123 18 1 0 -0.450568 -1.352833 -1.688875 19 8 0 -1.795092 1.146731 -0.085811 20 8 0 -1.803409 -1.142338 -0.083268 21 6 0 -2.587282 0.000714 0.211723 22 1 0 -2.848172 0.006745 1.273747 23 1 0 -3.498970 0.001728 -0.411723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510229 0.9981285 0.9270080 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 648.9701671150 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.011328 -0.000142 0.003204 Ang= 1.35 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) = -500.490559916 A.U. after 12 cycles NFock= 12 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 0.000266018 -0.000315290 -0.000023047 2 1 -0.000080841 0.000014180 0.000055247 3 6 0.000033907 0.000035942 -0.000057056 4 1 -0.000036225 0.000041105 -0.000026411 5 6 -0.000217637 0.000026226 -0.000069800 6 1 0.000017767 0.000025565 0.000007592 7 6 0.000144233 0.000367173 0.000146703 8 1 0.000040549 0.000025509 0.000015496 9 6 0.000126554 -0.000633858 0.000068950 10 1 -0.000044982 -0.000142827 -0.000042781 11 1 0.000072364 -0.000136553 0.000005705 12 6 -0.000132573 0.000432442 -0.000166210 13 1 0.000034931 0.000161193 0.000126901 14 1 0.000096286 0.000123427 -0.000044407 15 6 0.000691672 -0.000193272 -0.000281587 16 1 0.000054682 0.000122912 0.000140971 17 6 -0.001074346 0.000183931 0.000097753 18 1 -0.000161799 0.000116875 -0.000026862 19 8 -0.001569241 -0.001536304 0.000113809 20 8 0.001729937 -0.001338184 0.000001709 21 6 0.000002574 0.002558179 -0.000054370 22 1 -0.000005235 -0.000246054 0.000015597 23 1 0.000011407 0.000307681 -0.000003901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558179 RMS 0.000530100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608872 RMS 0.000217873 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 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03872 0.00055 0.00088 0.00303 0.00527 Eigenvalues --- 0.01343 0.01448 0.01498 0.01607 0.02307 Eigenvalues --- 0.02428 0.02539 0.02821 0.03205 0.03542 Eigenvalues --- 0.03649 0.04083 0.04361 0.04674 0.05185 Eigenvalues --- 0.05196 0.05471 0.07197 0.07231 0.07512 Eigenvalues --- 0.07542 0.07941 0.08547 0.09218 0.09615 Eigenvalues --- 0.09922 0.10082 0.10670 0.11034 0.11808 Eigenvalues --- 0.11867 0.12670 0.14571 0.18614 0.18983 Eigenvalues --- 0.23434 0.25510 0.25776 0.25892 0.28668 Eigenvalues --- 0.29407 0.29893 0.30416 0.31519 0.31913 Eigenvalues --- 0.31946 0.32737 0.33963 0.35270 0.35271 Eigenvalues --- 0.35974 0.36064 0.37311 0.38795 0.39093 Eigenvalues --- 0.41529 0.41578 0.43854 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D72 1 -0.56279 -0.56068 0.17580 -0.17349 -0.15437 D76 R18 D30 D4 D10 1 0.15146 0.12390 -0.11801 0.11771 -0.11245 RFO step: Lambda0=1.656233436D-06 Lambda=-6.31965832D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00922380 RMS(Int)= 0.00005271 Iteration 2 RMS(Cart)= 0.00006466 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 -0.00001 0.00000 -0.00010 -0.00010 2.05780 R2 2.61222 0.00001 0.00000 0.00127 0.00127 2.61349 R3 2.86241 0.00009 0.00000 -0.00005 -0.00005 2.86236 R4 4.35487 0.00013 0.00000 -0.01423 -0.01424 4.34063 R5 2.05436 -0.00002 0.00000 -0.00012 -0.00012 2.05424 R6 2.66772 0.00001 0.00000 -0.00045 -0.00043 2.66729 R7 2.05428 0.00001 0.00000 0.00007 0.00007 2.05435 R8 2.61251 -0.00007 0.00000 0.00007 0.00008 2.61259 R9 2.05772 0.00002 0.00000 0.00004 0.00004 2.05776 R10 2.86141 0.00022 0.00000 0.00061 0.00061 2.86202 R11 4.34943 0.00018 0.00000 0.00777 0.00777 4.35720 R12 2.07535 -0.00001 0.00000 0.00022 0.00022 2.07556 R13 2.07631 0.00002 0.00000 0.00003 0.00003 2.07634 R14 2.94590 -0.00058 0.00000 -0.00197 -0.00197 2.94393 R15 2.07617 0.00001 0.00000 0.00005 0.00005 2.07622 R16 2.07582 -0.00002 0.00000 -0.00031 -0.00031 2.07550 R17 2.04365 -0.00001 0.00000 -0.00031 -0.00031 2.04334 R18 2.61359 -0.00016 0.00000 0.00048 0.00046 2.61406 R19 2.62966 0.00045 0.00000 0.00184 0.00184 2.63150 R20 2.04343 -0.00010 0.00000 0.00029 0.00029 2.04372 R21 2.63400 -0.00059 0.00000 -0.00166 -0.00167 2.63234 R22 2.69208 -0.00161 0.00000 -0.00967 -0.00967 2.68241 R23 2.67785 0.00154 0.00000 0.00874 0.00875 2.68659 R24 2.06663 0.00001 0.00000 -0.00004 -0.00004 2.06659 R25 2.08715 -0.00001 0.00000 0.00007 0.00007 2.08722 A1 2.07742 0.00002 0.00000 -0.00089 -0.00089 2.07652 A2 2.02178 0.00008 0.00000 0.00155 0.00156 2.02334 A3 1.73771 -0.00001 0.00000 -0.00160 -0.00161 1.73611 A4 2.10880 -0.00009 0.00000 -0.00363 -0.00366 2.10514 A5 1.69956 -0.00014 0.00000 0.00158 0.00160 1.70115 A6 1.63823 0.00014 0.00000 0.00723 0.00722 1.64545 A7 2.09653 0.00000 0.00000 0.00038 0.00039 2.09691 A8 2.06860 0.00004 0.00000 -0.00015 -0.00016 2.06844 A9 2.09091 -0.00004 0.00000 -0.00063 -0.00063 2.09029 A10 2.08985 0.00004 0.00000 0.00040 0.00041 2.09026 A11 2.06883 -0.00001 0.00000 0.00050 0.00049 2.06931 A12 2.09695 -0.00001 0.00000 -0.00048 -0.00047 2.09648 A13 2.07664 -0.00001 0.00000 0.00080 0.00081 2.07745 A14 2.10542 -0.00010 0.00000 0.00172 0.00168 2.10710 A15 1.70205 -0.00014 0.00000 -0.00467 -0.00465 1.69739 A16 2.02406 0.00011 0.00000 -0.00027 -0.00026 2.02380 A17 1.73322 0.00005 0.00000 0.00278 0.00278 1.73600 A18 1.64469 0.00008 0.00000 -0.00340 -0.00340 1.64129 A19 1.92356 0.00005 0.00000 -0.00119 -0.00116 1.92239 A20 1.88491 0.00002 0.00000 0.00147 0.00149 1.88639 A21 1.96801 0.00011 0.00000 0.00123 0.00116 1.96917 A22 1.83807 0.00006 0.00000 -0.00026 -0.00027 1.83780 A23 1.93756 -0.00015 0.00000 -0.00076 -0.00074 1.93683 A24 1.90632 -0.00009 0.00000 -0.00052 -0.00051 1.90581 A25 1.96902 0.00008 0.00000 0.00001 -0.00007 1.96894 A26 1.88732 0.00000 0.00000 -0.00161 -0.00158 1.88574 A27 1.92064 0.00009 0.00000 0.00216 0.00218 1.92283 A28 1.90715 -0.00011 0.00000 -0.00115 -0.00113 1.90602 A29 1.93727 -0.00011 0.00000 -0.00075 -0.00072 1.93655 A30 1.83701 0.00006 0.00000 0.00137 0.00136 1.83836 A31 1.54678 -0.00004 0.00000 -0.00448 -0.00446 1.54232 A32 1.86832 0.00005 0.00000 -0.00175 -0.00177 1.86655 A33 1.78066 0.00011 0.00000 0.00531 0.00533 1.78598 A34 2.21868 0.00006 0.00000 0.00427 0.00426 2.22294 A35 2.03373 0.00005 0.00000 -0.00065 -0.00064 2.03309 A36 1.90425 -0.00017 0.00000 -0.00263 -0.00262 1.90163 A37 1.86776 -0.00003 0.00000 0.00237 0.00235 1.87011 A38 1.54012 0.00006 0.00000 0.00820 0.00823 1.54834 A39 1.79230 -0.00020 0.00000 -0.00686 -0.00686 1.78545 A40 2.22368 -0.00011 0.00000 -0.00492 -0.00495 2.21872 A41 1.89995 0.00021 0.00000 0.00189 0.00190 1.90185 A42 2.03157 -0.00004 0.00000 0.00032 0.00033 2.03190 A43 1.84546 0.00031 0.00000 0.00278 0.00277 1.84823 A44 1.85035 -0.00033 0.00000 -0.00338 -0.00339 1.84696 A45 1.87320 -0.00003 0.00000 -0.00033 -0.00033 1.87287 A46 1.90821 0.00019 0.00000 0.00480 0.00480 1.91301 A47 1.91813 -0.00023 0.00000 -0.00034 -0.00034 1.91779 A48 1.91619 -0.00018 0.00000 -0.00475 -0.00475 1.91144 A49 1.91755 0.00024 0.00000 0.00050 0.00051 1.91806 A50 1.92970 0.00000 0.00000 0.00011 0.00011 1.92980 D1 -0.09427 0.00001 0.00000 -0.00348 -0.00348 -0.09774 D2 -2.98722 0.00001 0.00000 -0.00157 -0.00157 -2.98879 D3 -2.81224 -0.00003 0.00000 0.00408 0.00407 -2.80817 D4 0.57800 -0.00003 0.00000 0.00599 0.00597 0.58397 D5 1.74312 -0.00008 0.00000 -0.00466 -0.00465 1.73847 D6 -1.14983 -0.00009 0.00000 -0.00275 -0.00274 -1.15257 D7 3.01519 0.00001 0.00000 -0.01103 -0.01103 3.00417 D8 -1.15667 -0.00007 0.00000 -0.01358 -0.01358 -1.17026 D9 0.84117 0.00004 0.00000 -0.01170 -0.01170 0.82948 D10 -0.53722 0.00004 0.00000 -0.01888 -0.01887 -0.55609 D11 1.57410 -0.00005 0.00000 -0.02143 -0.02142 1.55268 D12 -2.71124 0.00007 0.00000 -0.01955 -0.01954 -2.73078 D13 1.22491 -0.00005 0.00000 -0.01320 -0.01321 1.21171 D14 -2.94695 -0.00014 0.00000 -0.01575 -0.01576 -2.96272 D15 -0.94911 -0.00003 0.00000 -0.01387 -0.01388 -0.96299 D16 3.11711 0.00004 0.00000 -0.00800 -0.00801 3.10910 D17 -0.91863 -0.00006 0.00000 -0.00975 -0.00973 -0.92835 D18 1.11791 -0.00010 0.00000 -0.00801 -0.00801 1.10989 D19 1.00181 0.00007 0.00000 -0.00710 -0.00710 0.99471 D20 -3.03392 -0.00003 0.00000 -0.00884 -0.00883 -3.04274 D21 -0.99739 -0.00007 0.00000 -0.00711 -0.00711 -1.00450 D22 -1.12360 0.00015 0.00000 -0.00505 -0.00505 -1.12865 D23 1.12385 0.00005 0.00000 -0.00680 -0.00677 1.11708 D24 -3.12280 0.00001 0.00000 -0.00507 -0.00506 -3.12786 D25 2.88942 0.00003 0.00000 0.00294 0.00294 2.89236 D26 -0.00258 -0.00002 0.00000 0.00111 0.00110 -0.00148 D27 -0.00435 0.00002 0.00000 0.00469 0.00469 0.00034 D28 -2.89635 -0.00003 0.00000 0.00286 0.00285 -2.89349 D29 2.98619 0.00003 0.00000 -0.00088 -0.00088 2.98532 D30 -0.58346 0.00007 0.00000 0.00499 0.00500 -0.57846 D31 1.15280 0.00006 0.00000 -0.00154 -0.00154 1.15126 D32 0.09524 -0.00002 0.00000 -0.00285 -0.00285 0.09239 D33 2.80877 0.00002 0.00000 0.00302 0.00303 2.81180 D34 -1.73815 0.00001 0.00000 -0.00351 -0.00352 -1.74167 D35 2.73903 -0.00009 0.00000 -0.01880 -0.01881 2.72022 D36 -1.54485 0.00002 0.00000 -0.01892 -0.01892 -1.56377 D37 0.56313 -0.00001 0.00000 -0.01780 -0.01780 0.54533 D38 -0.81835 -0.00008 0.00000 -0.01286 -0.01287 -0.83122 D39 1.18096 0.00003 0.00000 -0.01298 -0.01298 1.16798 D40 -2.99425 0.00000 0.00000 -0.01187 -0.01187 -3.00611 D41 0.97060 0.00004 0.00000 -0.01153 -0.01154 0.95906 D42 2.96990 0.00015 0.00000 -0.01165 -0.01165 2.95826 D43 -1.20530 0.00012 0.00000 -0.01054 -0.01053 -1.21583 D44 3.04862 -0.00009 0.00000 -0.01044 -0.01045 3.03818 D45 -0.98985 -0.00003 0.00000 -0.00793 -0.00793 -0.99777 D46 1.00926 -0.00014 0.00000 -0.00920 -0.00919 1.00007 D47 0.93460 -0.00005 0.00000 -0.01072 -0.01073 0.92388 D48 -3.10387 0.00001 0.00000 -0.00821 -0.00821 -3.11207 D49 -1.10476 -0.00011 0.00000 -0.00947 -0.00947 -1.11423 D50 -1.11091 -0.00019 0.00000 -0.01015 -0.01017 -1.12108 D51 1.13380 -0.00013 0.00000 -0.00764 -0.00765 1.12616 D52 3.13291 -0.00025 0.00000 -0.00890 -0.00892 3.12400 D53 -0.01685 -0.00001 0.00000 0.02312 0.02313 0.00628 D54 -2.11684 0.00001 0.00000 0.02595 0.02596 -2.09088 D55 2.14805 0.00007 0.00000 0.02540 0.02540 2.17345 D56 -2.18507 -0.00004 0.00000 0.02435 0.02436 -2.16070 D57 1.99813 -0.00002 0.00000 0.02718 0.02719 2.02532 D58 -0.02017 0.00004 0.00000 0.02663 0.02663 0.00647 D59 2.07885 0.00002 0.00000 0.02541 0.02541 2.10426 D60 -0.02113 0.00004 0.00000 0.02824 0.02824 0.00711 D61 -2.03943 0.00011 0.00000 0.02769 0.02768 -2.01175 D62 -0.00666 -0.00005 0.00000 0.00847 0.00847 0.00182 D63 -1.77233 -0.00005 0.00000 -0.00224 -0.00221 -1.77454 D64 1.91885 -0.00019 0.00000 0.00257 0.00257 1.92142 D65 1.76608 -0.00002 0.00000 0.00301 0.00300 1.76908 D66 0.00042 -0.00003 0.00000 -0.00769 -0.00769 -0.00727 D67 -2.59159 -0.00017 0.00000 -0.00289 -0.00290 -2.59450 D68 -1.92098 -0.00012 0.00000 0.00438 0.00437 -1.91661 D69 2.59654 -0.00013 0.00000 -0.00633 -0.00632 2.59022 D70 0.00453 -0.00027 0.00000 -0.00152 -0.00153 0.00300 D71 -2.15736 0.00003 0.00000 -0.00199 -0.00197 -2.15933 D72 2.47608 0.00000 0.00000 0.00056 0.00055 2.47663 D73 -0.18487 0.00008 0.00000 -0.00247 -0.00247 -0.18734 D74 2.15460 0.00006 0.00000 0.00350 0.00348 2.15808 D75 0.17895 0.00010 0.00000 0.00330 0.00330 0.18225 D76 -2.48102 0.00001 0.00000 0.00945 0.00946 -2.47156 D77 0.29397 -0.00006 0.00000 0.00457 0.00458 0.29855 D78 2.37148 -0.00018 0.00000 0.00136 0.00136 2.37284 D79 -1.79069 -0.00020 0.00000 0.00435 0.00436 -1.78633 D80 -0.29178 -0.00007 0.00000 -0.00483 -0.00483 -0.29661 D81 -2.36415 -0.00018 0.00000 -0.00776 -0.00776 -2.37190 D82 1.79325 -0.00023 0.00000 -0.00515 -0.00515 1.78810 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.045204 0.001800 NO RMS Displacement 0.009224 0.001200 NO Predicted change in Energy=-3.118621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104848 -1.364839 0.358329 2 1 0 0.967176 -2.443809 0.306694 3 6 0 0.784161 -0.703815 1.530035 4 1 0 0.316589 -1.242526 2.350319 5 6 0 0.786222 0.707652 1.529581 6 1 0 0.320476 1.248254 2.349730 7 6 0 1.110302 1.367814 0.358888 8 1 0 0.972865 2.446692 0.305219 9 6 0 2.115115 0.778632 -0.609085 10 1 0 1.940226 1.169632 -1.620462 11 1 0 3.113347 1.140762 -0.326873 12 6 0 2.115588 -0.779226 -0.605916 13 1 0 3.111877 -1.139780 -0.315183 14 1 0 1.947462 -1.174145 -1.616883 15 6 0 -0.717719 0.690976 -0.872622 16 1 0 -0.387427 1.347272 -1.665952 17 6 0 -0.714822 -0.692320 -0.871529 18 1 0 -0.386455 -1.344979 -1.668919 19 8 0 -1.782479 1.141695 -0.096554 20 8 0 -1.780266 -1.146711 -0.097753 21 6 0 -2.578914 -0.002047 0.172593 22 1 0 -2.875083 -0.003532 1.225317 23 1 0 -3.469267 -0.002027 -0.481024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088943 0.000000 3 C 1.383000 2.134863 0.000000 4 H 2.145771 2.458200 1.087059 0.000000 5 C 2.401785 3.385248 1.411468 2.167339 0.000000 6 H 3.377747 4.268905 2.167366 2.490783 1.087113 7 C 2.732659 3.814667 2.401999 3.377817 1.382521 8 H 3.814185 4.890505 3.385480 4.268894 2.134985 9 C 2.559491 3.541263 2.923169 4.009718 2.518905 10 H 3.322200 4.209241 3.843426 4.921565 3.386432 11 H 3.283536 4.225708 3.503667 4.546347 3.008242 12 C 1.514697 2.218681 2.518069 3.491471 2.922048 13 H 2.128952 2.585917 3.002193 3.863819 3.496402 14 H 2.155881 2.504627 3.387857 4.289885 3.845760 15 C 3.010542 3.749205 3.158140 3.898150 2.834202 16 H 3.698668 4.483144 3.974155 4.830437 3.463813 17 C 2.296961 2.699081 2.831005 3.427366 3.158858 18 H 2.516766 2.634917 3.466228 4.081549 3.977294 19 O 3.850492 4.536414 3.555185 4.009711 3.070983 20 O 2.929073 3.065041 3.069550 3.224754 3.560020 21 C 3.932150 4.307545 3.693968 3.829519 3.697193 22 H 4.294726 4.643466 3.738089 3.603818 3.742127 23 H 4.846059 5.124921 4.756943 4.887539 4.759765 6 7 8 9 10 6 H 0.000000 7 C 2.145127 0.000000 8 H 2.458026 1.088920 0.000000 9 C 3.492257 1.514515 2.218808 0.000000 10 H 4.288612 2.155430 2.504978 1.098340 0.000000 11 H 3.869870 2.129322 2.585857 1.098750 1.746545 12 C 4.008609 2.559537 3.541543 1.557861 2.204110 13 H 4.538325 3.278521 4.221735 2.181792 2.899983 14 H 4.924339 3.326570 4.213641 2.203883 2.343791 15 C 3.431029 2.305730 2.707014 2.846416 2.802329 16 H 4.078803 2.518649 2.635267 2.775435 2.334865 17 C 3.900535 3.014823 3.753188 3.200174 3.328219 18 H 4.834682 3.702908 4.485726 3.448307 3.426230 19 O 3.227705 2.937132 3.075120 3.947878 4.022637 20 O 4.017356 3.858334 4.544740 4.375202 4.639628 21 C 3.835315 3.939739 4.316138 4.822280 5.001050 22 H 3.611491 4.302858 4.653696 5.373908 5.715065 23 H 4.892700 4.853284 5.132927 5.640137 5.650992 11 12 13 14 15 11 H 0.000000 12 C 2.181683 0.000000 13 H 2.280572 1.098689 0.000000 14 H 2.895205 1.098308 1.746844 0.000000 15 C 3.895795 3.203163 4.281146 3.337033 0.000000 16 H 3.753825 3.451196 4.500570 3.436810 1.081291 17 C 4.279219 2.844173 3.892732 2.806325 1.383299 18 H 4.497622 2.776737 3.756731 2.340739 2.211094 19 O 4.901241 4.375421 5.404410 4.646178 1.392531 20 O 5.406707 3.946004 4.896977 4.025476 2.259761 21 C 5.827291 4.821663 5.823870 5.006407 2.244282 22 H 6.291264 5.372328 6.285530 5.718861 3.088351 23 H 6.682854 5.640056 6.680826 5.657294 2.864370 16 17 18 19 20 16 H 0.000000 17 C 2.213195 0.000000 18 H 2.692253 1.081490 0.000000 19 O 2.109844 2.259222 3.256495 0.000000 20 O 3.258711 1.392972 2.109640 2.288407 0.000000 21 C 3.162835 2.245330 3.162516 1.419470 1.421683 22 H 4.046300 3.088352 4.045906 2.062201 2.063007 23 H 3.566847 2.866350 3.566279 2.073926 2.076035 21 22 23 21 C 0.000000 22 H 1.093594 0.000000 23 H 1.104510 1.806836 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098469 -1.365498 0.289571 2 1 0 0.957871 -2.444371 0.244167 3 6 0 0.813167 -0.701707 1.468839 4 1 0 0.369105 -1.238132 2.303558 5 6 0 0.817140 0.709752 1.465481 6 1 0 0.376371 1.252634 2.297837 7 6 0 1.107665 1.367141 0.284465 8 1 0 0.970186 2.446105 0.232673 9 6 0 2.082868 0.774620 -0.711354 10 1 0 1.878942 1.163871 -1.717956 11 1 0 3.089437 1.135886 -0.459251 12 6 0 2.081308 -0.783227 -0.705062 13 1 0 3.085199 -1.144624 -0.442929 14 1 0 1.883083 -1.179902 -1.709869 15 6 0 -0.756590 0.690474 -0.891573 16 1 0 -0.448799 1.344733 -1.695563 17 6 0 -0.755549 -0.692819 -0.887778 18 1 0 -0.451587 -1.347517 -1.693133 19 8 0 -1.797529 1.144238 -0.085541 20 8 0 -1.798474 -1.144166 -0.082194 21 6 0 -2.587292 0.002164 0.209137 22 1 0 -2.852478 0.003179 1.270091 23 1 0 -3.496420 0.002161 -0.418102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527770 0.9987614 0.9272871 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 649.0965242395 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002252 0.000455 0.000555 Ang= 0.27 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) = -500.490583820 A.U. after 11 cycles NFock= 11 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 0.000123528 -0.000054054 0.000147852 2 1 -0.000042819 0.000006055 -0.000027372 3 6 -0.000057400 -0.000012705 -0.000102556 4 1 -0.000006106 -0.000005712 -0.000000209 5 6 0.000000462 -0.000002857 0.000036623 6 1 0.000004205 -0.000009013 -0.000003441 7 6 -0.000064853 0.000032639 -0.000092125 8 1 0.000043952 0.000006121 0.000044663 9 6 0.000044283 -0.000060482 -0.000012833 10 1 0.000011835 -0.000017238 -0.000015904 11 1 0.000001498 -0.000030294 0.000019531 12 6 -0.000054080 0.000102800 -0.000033906 13 1 0.000014090 0.000034421 0.000017583 14 1 -0.000000178 0.000015468 -0.000004806 15 6 0.000036564 -0.000026318 0.000167035 16 1 -0.000082161 -0.000038076 -0.000044241 17 6 -0.000044666 -0.000056523 -0.000231151 18 1 0.000053936 -0.000046062 0.000049765 19 8 0.000324543 0.000500896 -0.000000433 20 8 -0.000272360 0.000520838 0.000084681 21 6 -0.000042232 -0.000804163 -0.000005257 22 1 0.000001044 0.000048923 0.000009615 23 1 0.000006913 -0.000104664 -0.000003114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804163 RMS 0.000151194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516336 RMS 0.000064155 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 -0.00009 0.00320 0.00464 0.00521 Eigenvalues --- 0.01343 0.01454 0.01501 0.01620 0.02311 Eigenvalues --- 0.02430 0.02541 0.02867 0.03168 0.03541 Eigenvalues --- 0.03653 0.04083 0.04360 0.04696 0.05176 Eigenvalues --- 0.05199 0.05472 0.07077 0.07233 0.07510 Eigenvalues --- 0.07513 0.07951 0.08547 0.09168 0.09639 Eigenvalues --- 0.10017 0.10292 0.10668 0.11077 0.11810 Eigenvalues --- 0.11868 0.12672 0.14572 0.18626 0.18978 Eigenvalues --- 0.23700 0.25495 0.25805 0.25892 0.28669 Eigenvalues --- 0.29424 0.29894 0.30417 0.31519 0.31915 Eigenvalues --- 0.31936 0.32774 0.33991 0.35271 0.35272 Eigenvalues --- 0.35974 0.36065 0.37707 0.38795 0.39192 Eigenvalues --- 0.41535 0.41578 0.43855 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D76 1 -0.56809 -0.56126 0.17177 -0.16996 0.15383 D72 R18 D4 D30 D63 1 -0.15377 0.12255 0.11732 -0.11673 -0.11340 RFO step: Lambda0=1.892646123D-09 Lambda=-8.97957934D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.022 Iteration 1 RMS(Cart)= 0.09474956 RMS(Int)= 0.02626388 Iteration 2 RMS(Cart)= 0.02288534 RMS(Int)= 0.00213443 Iteration 3 RMS(Cart)= 0.00061046 RMS(Int)= 0.00205322 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00205322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 0.00000 0.00000 0.00023 0.00023 2.05803 R2 2.61349 -0.00007 0.00000 -0.00354 -0.00264 2.61085 R3 2.86236 0.00003 0.00000 -0.00179 -0.00232 2.86004 R4 4.34063 0.00001 0.00000 0.14626 0.14602 4.48665 R5 2.05424 0.00001 0.00000 0.00039 0.00039 2.05464 R6 2.66729 0.00000 0.00000 -0.00081 0.00099 2.66828 R7 2.05435 -0.00001 0.00000 -0.00035 -0.00035 2.05400 R8 2.61259 0.00002 0.00000 0.00517 0.00600 2.61858 R9 2.05776 0.00000 0.00000 -0.00030 -0.00030 2.05746 R10 2.86202 0.00004 0.00000 0.00270 0.00233 2.86435 R11 4.35720 0.00000 0.00000 -0.14329 -0.14342 4.21378 R12 2.07556 0.00001 0.00000 -0.00265 -0.00265 2.07291 R13 2.07634 0.00000 0.00000 0.00013 0.00013 2.07647 R14 2.94393 -0.00009 0.00000 -0.00059 -0.00177 2.94216 R15 2.07622 0.00001 0.00000 -0.00006 -0.00006 2.07616 R16 2.07550 0.00000 0.00000 0.00268 0.00268 2.07818 R17 2.04334 -0.00002 0.00000 0.00239 0.00239 2.04574 R18 2.61406 0.00001 0.00000 0.00208 0.00038 2.61444 R19 2.63150 0.00000 0.00000 0.01602 0.01573 2.64724 R20 2.04372 0.00001 0.00000 -0.00235 -0.00235 2.04137 R21 2.63234 0.00001 0.00000 -0.01413 -0.01455 2.61779 R22 2.68241 0.00052 0.00000 -0.02686 -0.02596 2.65645 R23 2.68659 -0.00048 0.00000 0.02701 0.02785 2.71444 R24 2.06659 0.00001 0.00000 -0.00007 -0.00007 2.06652 R25 2.08722 0.00000 0.00000 -0.00051 -0.00051 2.08671 A1 2.07652 0.00000 0.00000 0.00209 0.00259 2.07911 A2 2.02334 0.00002 0.00000 -0.00539 -0.00346 2.01988 A3 1.73611 -0.00001 0.00000 0.02704 0.02771 1.76382 A4 2.10514 -0.00001 0.00000 0.03438 0.02874 2.13387 A5 1.70115 -0.00003 0.00000 -0.03837 -0.03683 1.66433 A6 1.64545 0.00002 0.00000 -0.06165 -0.06263 1.58282 A7 2.09691 -0.00001 0.00000 -0.00877 -0.00772 2.08919 A8 2.06844 0.00002 0.00000 0.01100 0.00880 2.07723 A9 2.09029 0.00000 0.00000 -0.00130 -0.00009 2.09020 A10 2.09026 0.00000 0.00000 0.00072 0.00197 2.09223 A11 2.06931 -0.00001 0.00000 -0.01044 -0.01276 2.05655 A12 2.09648 0.00001 0.00000 0.00802 0.00910 2.10558 A13 2.07745 0.00000 0.00000 -0.00046 -0.00010 2.07735 A14 2.10710 -0.00002 0.00000 -0.03349 -0.03867 2.06843 A15 1.69739 -0.00004 0.00000 0.04238 0.04382 1.74121 A16 2.02380 0.00001 0.00000 0.00401 0.00574 2.02954 A17 1.73600 0.00002 0.00000 -0.02615 -0.02564 1.71036 A18 1.64129 0.00004 0.00000 0.05525 0.05462 1.69591 A19 1.92239 0.00002 0.00000 0.01096 0.01517 1.93756 A20 1.88639 0.00001 0.00000 -0.01776 -0.01457 1.87182 A21 1.96917 -0.00001 0.00000 0.00236 -0.00966 1.95952 A22 1.83780 0.00001 0.00000 0.00938 0.00760 1.84541 A23 1.93683 -0.00001 0.00000 -0.00403 -0.00060 1.93622 A24 1.90581 -0.00002 0.00000 -0.00099 0.00259 1.90840 A25 1.96894 0.00003 0.00000 -0.00085 -0.01215 1.95679 A26 1.88574 -0.00001 0.00000 0.01827 0.02191 1.90766 A27 1.92283 0.00001 0.00000 -0.01229 -0.00889 1.91393 A28 1.90602 -0.00003 0.00000 0.00164 0.00559 1.91161 A29 1.93655 -0.00002 0.00000 0.00244 0.00514 1.94168 A30 1.83836 0.00002 0.00000 -0.00911 -0.01080 1.82756 A31 1.54232 0.00004 0.00000 0.05833 0.06010 1.60242 A32 1.86655 0.00000 0.00000 0.03469 0.03079 1.89734 A33 1.78598 -0.00002 0.00000 -0.02576 -0.02317 1.76281 A34 2.22294 -0.00004 0.00000 -0.01797 -0.02030 2.20265 A35 2.03309 0.00000 0.00000 -0.01269 -0.01306 2.02002 A36 1.90163 0.00003 0.00000 -0.00888 -0.00920 1.89242 A37 1.87011 0.00000 0.00000 -0.03484 -0.03890 1.83121 A38 1.54834 -0.00001 0.00000 -0.06092 -0.05889 1.48945 A39 1.78545 -0.00002 0.00000 0.04036 0.04270 1.82815 A40 2.21872 0.00004 0.00000 0.01713 0.01439 2.23311 A41 1.90185 -0.00003 0.00000 0.00833 0.00853 1.91038 A42 2.03190 0.00001 0.00000 0.00906 0.00932 2.04123 A43 1.84823 -0.00014 0.00000 0.01001 0.00873 1.85696 A44 1.84696 0.00015 0.00000 -0.00908 -0.01056 1.83639 A45 1.87287 -0.00001 0.00000 0.00053 0.00054 1.87341 A46 1.91301 -0.00005 0.00000 0.01821 0.01806 1.93106 A47 1.91779 0.00010 0.00000 -0.00364 -0.00350 1.91428 A48 1.91144 0.00005 0.00000 -0.01277 -0.01300 1.89844 A49 1.91806 -0.00009 0.00000 -0.00419 -0.00401 1.91405 A50 1.92980 0.00001 0.00000 0.00183 0.00177 1.93158 D1 -0.09774 0.00002 0.00000 0.02932 0.02897 -0.06877 D2 -2.98879 0.00001 0.00000 0.02532 0.02449 -2.96429 D3 -2.80817 -0.00001 0.00000 -0.05053 -0.05231 -2.86048 D4 0.58397 -0.00003 0.00000 -0.05453 -0.05679 0.52719 D5 1.73847 -0.00001 0.00000 0.03840 0.03987 1.77835 D6 -1.15257 -0.00003 0.00000 0.03440 0.03540 -1.11717 D7 3.00417 -0.00001 0.00000 0.14697 0.14574 -3.13328 D8 -1.17026 -0.00003 0.00000 0.16099 0.16003 -1.01022 D9 0.82948 -0.00001 0.00000 0.15380 0.15448 0.98396 D10 -0.55609 0.00002 0.00000 0.22589 0.22555 -0.33054 D11 1.55268 0.00000 0.00000 0.23991 0.23983 1.79251 D12 -2.73078 0.00002 0.00000 0.23271 0.23429 -2.49649 D13 1.21171 -0.00001 0.00000 0.14925 0.14687 1.35857 D14 -2.96272 -0.00003 0.00000 0.16327 0.16116 -2.80156 D15 -0.96299 -0.00001 0.00000 0.15608 0.15561 -0.80738 D16 3.10910 -0.00002 0.00000 0.10300 0.10218 -3.07191 D17 -0.92835 0.00001 0.00000 0.09073 0.09190 -0.83646 D18 1.10989 0.00002 0.00000 0.08928 0.08988 1.19977 D19 0.99471 0.00000 0.00000 0.10446 0.10309 1.09780 D20 -3.04274 0.00003 0.00000 0.09220 0.09281 -2.94993 D21 -1.00450 0.00004 0.00000 0.09074 0.09079 -0.91371 D22 -1.12865 0.00001 0.00000 0.08812 0.08842 -1.04023 D23 1.11708 0.00004 0.00000 0.07585 0.07814 1.19523 D24 -3.12786 0.00005 0.00000 0.07439 0.07612 -3.05174 D25 2.89236 0.00002 0.00000 -0.03569 -0.03522 2.85714 D26 -0.00148 0.00002 0.00000 -0.02920 -0.02912 -0.03059 D27 0.00034 0.00000 0.00000 -0.03856 -0.03857 -0.03823 D28 -2.89349 0.00000 0.00000 -0.03207 -0.03247 -2.92596 D29 2.98532 0.00002 0.00000 0.02694 0.02755 3.01287 D30 -0.57846 0.00000 0.00000 -0.05226 -0.04996 -0.62842 D31 1.15126 0.00002 0.00000 0.03206 0.03099 1.18225 D32 0.09239 0.00001 0.00000 0.03454 0.03478 0.12717 D33 2.81180 0.00000 0.00000 -0.04467 -0.04274 2.76906 D34 -1.74167 0.00001 0.00000 0.03966 0.03822 -1.70345 D35 2.72022 -0.00001 0.00000 0.22845 0.22660 2.94683 D36 -1.56377 0.00001 0.00000 0.23555 0.23544 -1.32833 D37 0.54533 0.00000 0.00000 0.22362 0.22297 0.76830 D38 -0.83122 -0.00003 0.00000 0.15089 0.15021 -0.68101 D39 1.16798 -0.00001 0.00000 0.15799 0.15904 1.32702 D40 -3.00611 -0.00003 0.00000 0.14606 0.14658 -2.85953 D41 0.95906 0.00002 0.00000 0.15057 0.15100 1.11006 D42 2.95826 0.00004 0.00000 0.15767 0.15983 3.11809 D43 -1.21583 0.00002 0.00000 0.14574 0.14737 -1.06847 D44 3.03818 0.00001 0.00000 0.09694 0.09640 3.13458 D45 -0.99777 -0.00002 0.00000 0.10646 0.10747 -0.89030 D46 1.00007 0.00000 0.00000 0.09854 0.09832 1.09839 D47 0.92388 0.00002 0.00000 0.09243 0.09152 1.01540 D48 -3.11207 -0.00002 0.00000 0.10195 0.10260 -3.00948 D49 -1.11423 0.00001 0.00000 0.09403 0.09344 -1.02079 D50 -1.12108 -0.00001 0.00000 0.08026 0.07824 -1.04283 D51 1.12616 -0.00004 0.00000 0.08979 0.08932 1.21547 D52 3.12400 -0.00001 0.00000 0.08187 0.08017 -3.07902 D53 0.00628 -0.00001 0.00000 -0.28728 -0.28638 -0.28010 D54 -2.09088 0.00000 0.00000 -0.31094 -0.31000 -2.40088 D55 2.17345 0.00001 0.00000 -0.30225 -0.30315 1.87030 D56 -2.16070 -0.00002 0.00000 -0.30040 -0.29866 -2.45936 D57 2.02532 -0.00001 0.00000 -0.32406 -0.32228 1.70304 D58 0.00647 0.00000 0.00000 -0.31536 -0.31543 -0.30896 D59 2.10426 -0.00001 0.00000 -0.30889 -0.30909 1.79517 D60 0.00711 -0.00001 0.00000 -0.33255 -0.33272 -0.32561 D61 -2.01175 0.00000 0.00000 -0.32385 -0.32586 -2.33761 D62 0.00182 0.00002 0.00000 -0.12409 -0.12372 -0.12190 D63 -1.77454 0.00003 0.00000 -0.02136 -0.01949 -1.79403 D64 1.92142 -0.00001 0.00000 -0.09053 -0.08976 1.83166 D65 1.76908 0.00005 0.00000 -0.02509 -0.02674 1.74235 D66 -0.00727 0.00006 0.00000 0.07764 0.07749 0.07022 D67 -2.59450 0.00002 0.00000 0.00847 0.00722 -2.58728 D68 -1.91661 0.00003 0.00000 -0.10701 -0.10733 -2.02394 D69 2.59022 0.00004 0.00000 -0.00428 -0.00311 2.58712 D70 0.00300 0.00000 0.00000 -0.07345 -0.07338 -0.07038 D71 -2.15933 0.00003 0.00000 0.03322 0.03580 -2.12353 D72 2.47663 0.00000 0.00000 -0.01709 -0.01762 2.45901 D73 -0.18734 0.00004 0.00000 0.05682 0.05620 -0.13114 D74 2.15808 0.00003 0.00000 0.03725 0.03458 2.19266 D75 0.18225 0.00005 0.00000 0.05439 0.05485 0.23709 D76 -2.47156 0.00000 0.00000 -0.00938 -0.00859 -2.48014 D77 0.29855 -0.00001 0.00000 -0.02292 -0.02244 0.27611 D78 2.37284 0.00002 0.00000 -0.02784 -0.02770 2.34514 D79 -1.78633 0.00006 0.00000 -0.01615 -0.01599 -1.80232 D80 -0.29661 -0.00002 0.00000 -0.01929 -0.01966 -0.31627 D81 -2.37190 0.00002 0.00000 -0.03433 -0.03435 -2.40625 D82 1.78810 0.00004 0.00000 -0.02571 -0.02579 1.76231 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.534413 0.001800 NO RMS Displacement 0.109284 0.001200 NO Predicted change in Energy=-8.178057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199025 -1.380121 0.379785 2 1 0 1.122601 -2.465885 0.343242 3 6 0 0.852405 -0.720396 1.543161 4 1 0 0.448684 -1.282757 2.381559 5 6 0 0.742807 0.687228 1.525660 6 1 0 0.224519 1.200007 2.331794 7 6 0 1.027483 1.343596 0.338946 8 1 0 0.833550 2.412518 0.266839 9 6 0 2.138286 0.802246 -0.538860 10 1 0 2.130641 1.283498 -1.524562 11 1 0 3.091063 1.090852 -0.073749 12 6 0 2.079892 -0.747533 -0.675910 13 1 0 3.094555 -1.161585 -0.597982 14 1 0 1.732281 -1.046465 -1.675513 15 6 0 -0.681390 0.633681 -0.905215 16 1 0 -0.343510 1.208047 -1.758369 17 6 0 -0.747172 -0.745815 -0.823109 18 1 0 -0.423790 -1.471046 -1.555498 19 8 0 -1.766381 1.171450 -0.200942 20 8 0 -1.802706 -1.109431 -0.002981 21 6 0 -2.583158 0.085516 0.159203 22 1 0 -2.891366 0.165263 1.205391 23 1 0 -3.464499 0.046760 -0.504936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089063 0.000000 3 C 1.381604 2.135309 0.000000 4 H 2.139998 2.451263 1.087268 0.000000 5 C 2.407301 3.388876 1.411993 2.167929 0.000000 6 H 3.378914 4.266105 2.168900 2.493360 1.086930 7 C 2.729419 3.810670 2.396007 3.377130 1.385694 8 H 3.811882 4.887556 3.382973 4.274953 2.137636 9 C 2.547322 3.534176 2.882142 3.966213 2.494561 10 H 3.404308 4.308446 3.880774 4.967135 3.403744 11 H 3.145029 4.086453 3.302515 4.317954 2.869726 12 C 1.513468 2.215358 2.536088 3.506483 2.948432 13 H 2.144020 2.544740 3.131514 3.986600 3.668608 14 H 2.149403 2.542013 3.352665 4.261840 3.772566 15 C 3.040161 3.797411 3.190705 3.968965 2.817864 16 H 3.694555 4.479289 4.006147 4.895986 3.498026 17 C 2.374232 2.795543 2.856314 3.462409 3.128956 18 H 2.527274 2.643150 3.434216 4.036964 3.938607 19 O 3.954920 4.676810 3.671378 4.195111 3.084096 20 O 3.038120 3.243032 3.097018 3.284026 3.470498 21 C 4.062223 4.502906 3.790505 4.000388 3.645724 22 H 4.449847 4.876286 3.861904 3.825711 3.685408 23 H 4.956529 5.298517 4.839307 5.041078 4.715394 6 7 8 9 10 6 H 0.000000 7 C 2.153326 0.000000 8 H 2.470859 1.088763 0.000000 9 C 3.472949 1.515747 2.223616 0.000000 10 H 4.302529 2.166387 2.483194 1.096937 0.000000 11 H 3.743745 2.119566 2.638024 1.098820 1.750537 12 C 4.035047 2.551533 3.525347 1.556923 2.201789 13 H 4.732632 3.380318 4.316743 2.185080 2.786774 14 H 4.835131 3.204244 4.067557 2.207839 2.368587 15 C 3.408757 2.229834 2.614004 2.848368 2.951842 16 H 4.129426 2.509328 2.633950 2.794851 2.486319 17 C 3.831947 2.977484 3.696179 3.286816 3.590537 18 H 4.760868 3.690165 4.470334 3.572904 3.756805 19 O 3.221685 2.850753 2.918684 3.936614 4.117197 20 O 3.859315 3.760880 4.407581 4.412833 4.848973 21 C 3.720926 3.827767 4.135266 4.826286 5.146857 22 H 3.471054 4.182891 4.450398 5.361489 5.824402 23 H 4.794358 4.750981 4.966455 5.653593 5.820202 11 12 13 14 15 11 H 0.000000 12 C 2.182825 0.000000 13 H 2.312639 1.098659 0.000000 14 H 2.996674 1.099726 1.740722 0.000000 15 C 3.889954 3.095967 4.192270 3.040075 0.000000 16 H 3.827267 3.296801 4.333814 3.065714 1.082558 17 C 4.320524 2.830894 3.870711 2.639066 1.383502 18 H 4.594898 2.750558 3.659419 2.200753 2.217904 19 O 4.859777 4.324571 5.406421 4.397061 1.400858 20 O 5.366118 3.957066 4.933549 3.911197 2.260490 21 C 5.767300 4.809930 5.862168 4.823959 2.247264 22 H 6.187275 5.393135 6.390925 5.580861 3.091613 23 H 6.652176 5.603607 6.670078 5.438007 2.872351 16 17 18 19 20 16 H 0.000000 17 C 2.203459 0.000000 18 H 2.687962 1.080245 0.000000 19 O 2.109853 2.258713 3.258858 0.000000 20 O 3.252898 1.385273 2.107721 2.289743 0.000000 21 C 3.154867 2.242074 3.166379 1.405732 1.436421 22 H 4.045102 3.089085 4.048327 2.062954 2.066443 23 H 3.558125 2.848382 3.557152 2.059355 2.085736 21 22 23 21 C 0.000000 22 H 1.093555 0.000000 23 H 1.104240 1.807691 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228767 -1.373387 0.189145 2 1 0 1.177144 -2.454495 0.068314 3 6 0 0.907529 -0.817386 1.412459 4 1 0 0.547105 -1.454971 2.216032 5 6 0 0.763686 0.583774 1.511386 6 1 0 0.261905 1.017063 2.372717 7 6 0 0.990682 1.339454 0.372277 8 1 0 0.768779 2.405172 0.392471 9 6 0 2.082610 0.899182 -0.582366 10 1 0 2.028807 1.456635 -1.525563 11 1 0 3.043951 1.175355 -0.127441 12 6 0 2.056587 -0.635874 -0.841085 13 1 0 3.082991 -1.027574 -0.830210 14 1 0 1.681332 -0.863845 -1.849356 15 6 0 -0.743348 0.684988 -0.867471 16 1 0 -0.449513 1.333949 -1.682604 17 6 0 -0.773132 -0.697940 -0.893976 18 1 0 -0.458398 -1.353981 -1.692400 19 8 0 -1.815499 1.136128 -0.086850 20 8 0 -1.790183 -1.153421 -0.071101 21 6 0 -2.592863 0.003668 0.212018 22 1 0 -2.865944 -0.007970 1.270862 23 1 0 -3.495813 -0.005856 -0.423542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9567839 0.9961705 0.9262222 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 649.1261461598 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= 1.14D-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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999292 -0.035595 -0.002308 -0.012000 Ang= -4.31 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) = -500.489696798 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 -0.000529538 -0.000730737 -0.000361346 2 1 -0.000245566 -0.000011351 0.000363382 3 6 -0.000027159 0.000437140 -0.000276411 4 1 -0.000005122 0.000006115 0.000028940 5 6 -0.001111904 -0.000732913 -0.000250554 6 1 0.000175170 -0.000029070 0.000073474 7 6 0.000525232 0.001370377 0.000479511 8 1 0.000089581 0.000058076 0.000263228 9 6 -0.000065229 -0.001971241 -0.000861365 10 1 -0.000533611 -0.000350973 -0.000375021 11 1 0.000296494 -0.000642239 -0.000272099 12 6 0.000444896 0.001746159 -0.000199934 13 1 0.000310588 0.000683344 0.001047198 14 1 0.000712498 0.000395499 -0.000280039 15 6 -0.001791599 0.000137502 0.000118485 16 1 0.000225462 0.000053976 0.000368516 17 6 0.000925069 -0.001754874 -0.000242945 18 1 -0.000132766 -0.000244001 0.000098621 19 8 0.004396804 0.005130132 0.000183185 20 8 -0.002631753 0.005532137 -0.000269527 21 6 -0.000805121 -0.008346715 -0.000112083 22 1 0.000263013 0.000660615 0.000018038 23 1 -0.000485439 -0.001396958 0.000458747 ------------------------------------------------------------------- Cartesian Forces: Max 0.008346715 RMS 0.001620615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005733883 RMS 0.000739122 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03852 0.00089 0.00386 0.00451 0.00489 Eigenvalues --- 0.01341 0.01450 0.01499 0.01619 0.02310 Eigenvalues --- 0.02429 0.02535 0.02850 0.03160 0.03551 Eigenvalues --- 0.03641 0.04077 0.04356 0.04674 0.05165 Eigenvalues --- 0.05188 0.05471 0.07058 0.07214 0.07507 Eigenvalues --- 0.07511 0.07951 0.08540 0.09121 0.09593 Eigenvalues --- 0.10104 0.10300 0.10665 0.11130 0.11796 Eigenvalues --- 0.11860 0.12645 0.14515 0.18420 0.18954 Eigenvalues --- 0.23871 0.25430 0.25712 0.25807 0.28546 Eigenvalues --- 0.29472 0.29887 0.30402 0.31505 0.31905 Eigenvalues --- 0.31913 0.32774 0.33987 0.35270 0.35271 Eigenvalues --- 0.35972 0.36065 0.37710 0.38795 0.39191 Eigenvalues --- 0.41460 0.41532 0.43831 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D72 D69 1 0.58531 0.54120 -0.17931 0.16744 0.16240 D76 R18 D30 D65 D4 1 -0.14380 -0.12229 0.12032 -0.11586 -0.11338 RFO step: Lambda0=1.160153927D-07 Lambda=-1.20019282D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04629828 RMS(Int)= 0.00134194 Iteration 2 RMS(Cart)= 0.00166632 RMS(Int)= 0.00037738 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00037738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05803 0.00002 0.00000 -0.00013 -0.00013 2.05790 R2 2.61085 -0.00011 0.00000 0.00129 0.00147 2.61232 R3 2.86004 0.00096 0.00000 0.00254 0.00243 2.86248 R4 4.48665 -0.00012 0.00000 -0.06841 -0.06849 4.41815 R5 2.05464 0.00002 0.00000 -0.00012 -0.00012 2.05452 R6 2.66828 -0.00049 0.00000 -0.00185 -0.00153 2.66675 R7 2.05400 -0.00004 0.00000 0.00011 0.00011 2.05411 R8 2.61858 0.00006 0.00000 -0.00244 -0.00231 2.61627 R9 2.05746 0.00002 0.00000 -0.00001 -0.00001 2.05745 R10 2.86435 0.00102 0.00000 0.00055 0.00048 2.86483 R11 4.21378 -0.00014 0.00000 0.06469 0.06472 4.27849 R12 2.07291 0.00018 0.00000 0.00133 0.00133 2.07424 R13 2.07647 -0.00003 0.00000 -0.00005 -0.00005 2.07642 R14 2.94216 -0.00203 0.00000 -0.00338 -0.00361 2.93855 R15 2.07616 0.00010 0.00000 0.00015 0.00015 2.07632 R16 2.07818 -0.00008 0.00000 -0.00127 -0.00127 2.07691 R17 2.04574 -0.00019 0.00000 -0.00131 -0.00131 2.04442 R18 2.61444 0.00069 0.00000 0.00166 0.00143 2.61587 R19 2.64724 -0.00029 0.00000 -0.00872 -0.00874 2.63850 R20 2.04137 0.00006 0.00000 0.00097 0.00097 2.04234 R21 2.61779 -0.00033 0.00000 0.00713 0.00705 2.62484 R22 2.65645 0.00573 0.00000 0.02838 0.02851 2.68496 R23 2.71444 -0.00492 0.00000 -0.02961 -0.02952 2.68492 R24 2.06652 -0.00001 0.00000 0.00009 0.00009 2.06660 R25 2.08671 0.00016 0.00000 0.00040 0.00040 2.08712 A1 2.07911 -0.00012 0.00000 -0.00223 -0.00220 2.07691 A2 2.01988 0.00046 0.00000 0.00300 0.00331 2.02320 A3 1.76382 0.00002 0.00000 -0.01077 -0.01069 1.75314 A4 2.13387 -0.00038 0.00000 -0.01212 -0.01311 2.12076 A5 1.66433 -0.00047 0.00000 0.01122 0.01156 1.67589 A6 1.58282 0.00057 0.00000 0.03229 0.03201 1.61483 A7 2.08919 -0.00010 0.00000 0.00278 0.00296 2.09215 A8 2.07723 0.00028 0.00000 -0.00237 -0.00275 2.07449 A9 2.09020 -0.00013 0.00000 -0.00073 -0.00051 2.08968 A10 2.09223 0.00001 0.00000 -0.00144 -0.00120 2.09103 A11 2.05655 0.00000 0.00000 0.00739 0.00694 2.06349 A12 2.10558 0.00005 0.00000 -0.00409 -0.00389 2.10170 A13 2.07735 -0.00003 0.00000 -0.00017 -0.00007 2.07728 A14 2.06843 -0.00020 0.00000 0.01732 0.01623 2.08466 A15 1.74121 -0.00055 0.00000 -0.02384 -0.02354 1.71767 A16 2.02954 0.00032 0.00000 -0.00105 -0.00072 2.02882 A17 1.71036 0.00013 0.00000 0.01174 0.01177 1.72213 A18 1.69591 0.00027 0.00000 -0.02081 -0.02076 1.67515 A19 1.93756 0.00019 0.00000 -0.00644 -0.00565 1.93192 A20 1.87182 0.00007 0.00000 0.00426 0.00483 1.87666 A21 1.95952 0.00036 0.00000 0.01048 0.00831 1.96783 A22 1.84541 0.00026 0.00000 -0.00052 -0.00086 1.84455 A23 1.93622 -0.00028 0.00000 -0.00115 -0.00054 1.93568 A24 1.90840 -0.00060 0.00000 -0.00724 -0.00658 1.90181 A25 1.95679 0.00022 0.00000 0.01137 0.00924 1.96603 A26 1.90766 0.00006 0.00000 -0.01216 -0.01143 1.89623 A27 1.91393 0.00031 0.00000 0.00446 0.00507 1.91901 A28 1.91161 -0.00041 0.00000 -0.00718 -0.00645 1.90517 A29 1.94168 -0.00043 0.00000 -0.00477 -0.00425 1.93744 A30 1.82756 0.00025 0.00000 0.00761 0.00729 1.83485 A31 1.60242 -0.00009 0.00000 -0.02765 -0.02737 1.57505 A32 1.89734 0.00006 0.00000 -0.01320 -0.01377 1.88357 A33 1.76281 -0.00047 0.00000 0.00371 0.00415 1.76696 A34 2.20265 -0.00016 0.00000 0.00901 0.00847 2.21112 A35 2.02002 0.00012 0.00000 0.00662 0.00638 2.02640 A36 1.89242 0.00031 0.00000 0.00839 0.00828 1.90070 A37 1.83121 -0.00016 0.00000 0.02035 0.01961 1.85082 A38 1.48945 0.00015 0.00000 0.02690 0.02711 1.51656 A39 1.82815 0.00001 0.00000 -0.02059 -0.02020 1.80795 A40 2.23311 0.00025 0.00000 -0.00034 -0.00106 2.23205 A41 1.91038 -0.00036 0.00000 -0.00874 -0.00862 1.90176 A42 2.04123 0.00013 0.00000 -0.00508 -0.00499 2.03624 A43 1.85696 -0.00155 0.00000 -0.00877 -0.00893 1.84802 A44 1.83639 0.00167 0.00000 0.01288 0.01263 1.84902 A45 1.87341 -0.00015 0.00000 -0.00075 -0.00078 1.87264 A46 1.93106 -0.00082 0.00000 -0.01723 -0.01722 1.91385 A47 1.91428 0.00164 0.00000 0.00536 0.00536 1.91964 A48 1.89844 0.00038 0.00000 0.01228 0.01223 1.91068 A49 1.91405 -0.00091 0.00000 0.00233 0.00235 1.91640 A50 1.93158 -0.00015 0.00000 -0.00178 -0.00182 1.92976 D1 -0.06877 0.00008 0.00000 -0.01205 -0.01209 -0.08086 D2 -2.96429 -0.00010 0.00000 -0.01050 -0.01063 -2.97492 D3 -2.86048 0.00011 0.00000 0.02547 0.02508 -2.83540 D4 0.52719 -0.00006 0.00000 0.02702 0.02654 0.55373 D5 1.77835 -0.00021 0.00000 -0.01846 -0.01820 1.76015 D6 -1.11717 -0.00039 0.00000 -0.01691 -0.01674 -1.13392 D7 -3.13328 0.00003 0.00000 -0.05933 -0.05948 3.09043 D8 -1.01022 -0.00030 0.00000 -0.06932 -0.06949 -1.07972 D9 0.98396 0.00020 0.00000 -0.06448 -0.06436 0.91960 D10 -0.33054 -0.00011 0.00000 -0.09651 -0.09648 -0.42702 D11 1.79251 -0.00043 0.00000 -0.10651 -0.10649 1.68602 D12 -2.49649 0.00007 0.00000 -0.10167 -0.10135 -2.59785 D13 1.35857 -0.00033 0.00000 -0.06370 -0.06406 1.29452 D14 -2.80156 -0.00066 0.00000 -0.07369 -0.07407 -2.87563 D15 -0.80738 -0.00016 0.00000 -0.06885 -0.06894 -0.87631 D16 -3.07191 -0.00036 0.00000 -0.04055 -0.04072 -3.11263 D17 -0.83646 -0.00007 0.00000 -0.03138 -0.03111 -0.86756 D18 1.19977 0.00010 0.00000 -0.03066 -0.03056 1.16921 D19 1.09780 -0.00010 0.00000 -0.03897 -0.03921 1.05859 D20 -2.94993 0.00018 0.00000 -0.02980 -0.02960 -2.97953 D21 -0.91371 0.00036 0.00000 -0.02908 -0.02905 -0.94276 D22 -1.04023 0.00025 0.00000 -0.03143 -0.03142 -1.07165 D23 1.19523 0.00053 0.00000 -0.02226 -0.02181 1.17342 D24 -3.05174 0.00070 0.00000 -0.02154 -0.02126 -3.07299 D25 2.85714 0.00028 0.00000 0.01701 0.01709 2.87424 D26 -0.03059 0.00002 0.00000 0.00955 0.00951 -0.02108 D27 -0.03823 0.00010 0.00000 0.01805 0.01805 -0.02018 D28 -2.92596 -0.00016 0.00000 0.01059 0.01046 -2.91550 D29 3.01287 0.00012 0.00000 -0.01123 -0.01104 3.00182 D30 -0.62842 0.00039 0.00000 0.02315 0.02355 -0.60487 D31 1.18225 0.00031 0.00000 -0.01035 -0.01046 1.17179 D32 0.12717 -0.00013 0.00000 -0.01917 -0.01910 0.10807 D33 2.76906 0.00013 0.00000 0.01521 0.01549 2.78455 D34 -1.70345 0.00006 0.00000 -0.01829 -0.01852 -1.72197 D35 2.94683 -0.00044 0.00000 -0.09463 -0.09491 2.85191 D36 -1.32833 0.00001 0.00000 -0.09618 -0.09615 -1.42449 D37 0.76830 -0.00048 0.00000 -0.09608 -0.09611 0.67219 D38 -0.68101 -0.00027 0.00000 -0.06113 -0.06125 -0.74225 D39 1.32702 0.00018 0.00000 -0.06268 -0.06249 1.26453 D40 -2.85953 -0.00031 0.00000 -0.06257 -0.06244 -2.92197 D41 1.11006 0.00010 0.00000 -0.05910 -0.05905 1.05100 D42 3.11809 0.00055 0.00000 -0.06065 -0.06030 3.05779 D43 -1.06847 0.00006 0.00000 -0.06055 -0.06025 -1.12872 D44 3.13458 -0.00009 0.00000 -0.03664 -0.03669 3.09788 D45 -0.89030 -0.00029 0.00000 -0.04375 -0.04355 -0.93386 D46 1.09839 -0.00014 0.00000 -0.03747 -0.03746 1.06093 D47 1.01540 0.00005 0.00000 -0.03340 -0.03354 0.98186 D48 -3.00948 -0.00015 0.00000 -0.04051 -0.04040 -3.04988 D49 -1.02079 0.00000 0.00000 -0.03424 -0.03431 -1.05510 D50 -1.04283 -0.00037 0.00000 -0.03017 -0.03054 -1.07337 D51 1.21547 -0.00057 0.00000 -0.03728 -0.03740 1.17807 D52 -3.07902 -0.00041 0.00000 -0.03101 -0.03131 -3.11033 D53 -0.28010 0.00038 0.00000 0.12161 0.12182 -0.15828 D54 -2.40088 0.00044 0.00000 0.13445 0.13467 -2.26621 D55 1.87030 0.00063 0.00000 0.13221 0.13207 2.00237 D56 -2.45936 0.00009 0.00000 0.12308 0.12342 -2.33595 D57 1.70304 0.00014 0.00000 0.13592 0.13627 1.83931 D58 -0.30896 0.00033 0.00000 0.13369 0.13367 -0.17529 D59 1.79517 0.00029 0.00000 0.12872 0.12869 1.92386 D60 -0.32561 0.00035 0.00000 0.14156 0.14154 -0.18407 D61 -2.33761 0.00054 0.00000 0.13932 0.13895 -2.19867 D62 -0.12190 0.00018 0.00000 0.04874 0.04882 -0.07308 D63 -1.79403 0.00002 0.00000 -0.00301 -0.00274 -1.79677 D64 1.83166 -0.00004 0.00000 0.03136 0.03144 1.86310 D65 1.74235 0.00002 0.00000 0.00470 0.00445 1.74680 D66 0.07022 -0.00014 0.00000 -0.04705 -0.04711 0.02310 D67 -2.58728 -0.00020 0.00000 -0.01268 -0.01294 -2.60022 D68 -2.02394 0.00054 0.00000 0.04667 0.04666 -1.97728 D69 2.58712 0.00039 0.00000 -0.00508 -0.00490 2.58221 D70 -0.07038 0.00033 0.00000 0.02929 0.02927 -0.04111 D71 -2.12353 0.00005 0.00000 -0.00858 -0.00824 -2.13177 D72 2.45901 0.00036 0.00000 0.01934 0.01923 2.47824 D73 -0.13114 0.00002 0.00000 -0.01856 -0.01870 -0.14984 D74 2.19266 0.00003 0.00000 -0.01286 -0.01325 2.17942 D75 0.23709 0.00036 0.00000 -0.02235 -0.02228 0.21482 D76 -2.48014 0.00025 0.00000 0.00613 0.00619 -2.47395 D77 0.27611 0.00016 0.00000 0.00473 0.00481 0.28092 D78 2.34514 0.00006 0.00000 0.00945 0.00948 2.35462 D79 -1.80232 0.00043 0.00000 -0.00060 -0.00055 -1.80287 D80 -0.31627 -0.00029 0.00000 0.01031 0.01029 -0.30598 D81 -2.40625 0.00057 0.00000 0.02448 0.02453 -2.38172 D82 1.76231 0.00107 0.00000 0.01759 0.01758 1.77989 Item Value Threshold Converged? Maximum Force 0.005734 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.245189 0.001800 NO RMS Displacement 0.046158 0.001200 NO Predicted change in Energy=-7.920890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156189 -1.375476 0.365905 2 1 0 1.054554 -2.458908 0.324041 3 6 0 0.815636 -0.714971 1.531554 4 1 0 0.382217 -1.268604 2.360802 5 6 0 0.751957 0.694744 1.521919 6 1 0 0.253739 1.218674 2.333595 7 6 0 1.059948 1.356155 0.345297 8 1 0 0.889245 2.429616 0.282576 9 6 0 2.131675 0.793362 -0.567350 10 1 0 2.061421 1.238175 -1.568359 11 1 0 3.105401 1.110476 -0.169045 12 6 0 2.099433 -0.759299 -0.646570 13 1 0 3.110557 -1.150520 -0.468234 14 1 0 1.835675 -1.096767 -1.658731 15 6 0 -0.698858 0.657668 -0.897595 16 1 0 -0.360221 1.264928 -1.726442 17 6 0 -0.734566 -0.725162 -0.845835 18 1 0 -0.416934 -1.426157 -1.604622 19 8 0 -1.771069 1.165692 -0.161563 20 8 0 -1.792352 -1.119378 -0.036505 21 6 0 -2.578344 0.045469 0.173308 22 1 0 -2.870090 0.103745 1.225662 23 1 0 -3.471396 0.016164 -0.475858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088994 0.000000 3 C 1.382382 2.134593 0.000000 4 H 2.142445 2.453010 1.087204 0.000000 5 C 2.405324 3.387034 1.411186 2.166834 0.000000 6 H 3.378733 4.266641 2.167483 2.490742 1.086988 7 C 2.733403 3.815126 2.399262 3.378008 1.384471 8 H 3.815354 4.891494 3.384345 4.272345 2.136492 9 C 2.554681 3.540060 2.900418 3.985772 2.505672 10 H 3.375203 4.273568 3.869913 4.953986 3.399975 11 H 3.203991 4.146036 3.386343 4.413148 2.927608 12 C 1.514757 2.218677 2.528700 3.500358 2.938073 13 H 2.136808 2.562563 3.074983 3.932077 3.595651 14 H 2.153725 2.529222 3.371078 4.277700 3.807951 15 C 3.028416 3.778874 3.174680 3.936547 2.821398 16 H 3.694475 4.480292 3.989633 4.865754 3.480502 17 C 2.337986 2.752351 2.838170 3.438758 3.135625 18 H 2.521956 2.636587 3.443924 4.048216 3.954717 19 O 3.912109 4.621437 3.618644 4.113972 3.069457 20 O 2.986874 3.166893 3.069846 3.240078 3.491881 21 C 4.000364 4.415039 3.733926 3.908560 3.651194 22 H 4.374723 4.773148 3.787934 3.708017 3.681885 23 H 4.905077 5.220158 4.789876 4.954555 4.721048 6 7 8 9 10 6 H 0.000000 7 C 2.149931 0.000000 8 H 2.465143 1.088757 0.000000 9 C 3.481813 1.516001 2.223361 0.000000 10 H 4.300389 2.163088 2.493890 1.097641 0.000000 11 H 3.795641 2.123390 2.618289 1.098795 1.750509 12 C 4.024965 2.557240 3.535116 1.555015 2.200237 13 H 4.650241 3.339199 4.279640 2.178695 2.831400 14 H 4.878776 3.261090 4.135188 2.202571 2.347570 15 C 3.415079 2.264081 2.656064 2.852962 2.899319 16 H 4.106457 2.513424 2.637009 2.788443 2.426943 17 C 3.855388 2.995155 3.723264 3.255581 3.492031 18 H 4.791084 3.704676 4.487160 3.535196 3.638987 19 O 3.213794 2.882332 2.978596 3.941409 4.083174 20 O 3.907729 3.796004 4.459611 4.397541 4.770346 21 C 3.750192 3.871000 4.209545 4.826199 5.097389 22 H 3.496983 4.217674 4.520142 5.357996 5.780423 23 H 4.818266 4.796139 5.041345 5.657457 5.770523 11 12 13 14 15 11 H 0.000000 12 C 2.176249 0.000000 13 H 2.280712 1.098740 0.000000 14 H 2.950135 1.099056 1.745135 0.000000 15 C 3.899770 3.146623 4.238577 3.175094 0.000000 16 H 3.802614 3.363557 4.411777 3.225546 1.081862 17 C 4.309636 2.841201 3.886964 2.721219 1.384258 18 H 4.571896 2.773926 3.716255 2.277207 2.218489 19 O 4.876788 4.349898 5.411946 4.513185 1.396234 20 O 5.383103 3.955734 4.921980 3.974256 2.257232 21 C 5.792789 4.816788 5.848552 4.913719 2.248130 22 H 6.218136 5.380173 6.341184 5.648467 3.086957 23 H 6.674273 5.627133 6.684559 5.550028 2.876866 16 17 18 19 20 16 H 0.000000 17 C 2.208180 0.000000 18 H 2.694438 1.080760 0.000000 19 O 2.109310 2.262276 3.260948 0.000000 20 O 3.254504 1.389004 2.108288 2.288588 0.000000 21 C 3.164838 2.243220 3.162026 1.420820 1.420800 22 H 4.045084 3.088470 4.045872 2.063970 2.061701 23 H 3.578098 2.859490 3.561480 2.076369 2.074048 21 22 23 21 C 0.000000 22 H 1.093600 0.000000 23 H 1.104454 1.806768 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170892 -1.374651 0.226038 2 1 0 1.082991 -2.456138 0.133483 3 6 0 0.855532 -0.777436 1.432215 4 1 0 0.454218 -1.377642 2.245058 5 6 0 0.772210 0.629922 1.494234 6 1 0 0.290791 1.105733 2.344753 7 6 0 1.036516 1.352919 0.343504 8 1 0 0.849299 2.425449 0.338924 9 6 0 2.088726 0.851964 -0.626114 10 1 0 1.983102 1.344281 -1.601451 11 1 0 3.069232 1.163883 -0.240546 12 6 0 2.075544 -0.695244 -0.781185 13 1 0 3.096739 -1.079353 -0.651377 14 1 0 1.786954 -0.986564 -1.800877 15 6 0 -0.748123 0.689687 -0.881751 16 1 0 -0.442267 1.341991 -1.688831 17 6 0 -0.763274 -0.694398 -0.897545 18 1 0 -0.458363 -1.352380 -1.698876 19 8 0 -1.805229 1.144612 -0.091156 20 8 0 -1.791405 -1.143901 -0.078871 21 6 0 -2.586873 -0.002833 0.210725 22 1 0 -2.848480 -0.000745 1.272572 23 1 0 -3.498048 -0.013779 -0.413341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559532 0.9988533 0.9273420 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 649.2258148719 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.013088 0.002506 0.005112 Ang= 1.64 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) = -500.490393710 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 -0.000332238 0.000449208 -0.000011748 2 1 -0.000045149 0.000013019 -0.000038775 3 6 0.000222104 -0.000217786 0.000050247 4 1 -0.000044959 -0.000000460 -0.000021747 5 6 -0.000111987 0.000089430 -0.000168380 6 1 0.000007491 0.000003090 -0.000008646 7 6 0.000251685 -0.000200358 0.000166505 8 1 0.000113759 0.000010944 0.000002601 9 6 0.000021714 0.000375987 0.000369595 10 1 -0.000254821 -0.000043434 0.000061058 11 1 0.000032766 0.000322989 -0.000320035 12 6 -0.000191882 -0.000533504 -0.000119708 13 1 -0.000074164 -0.000020421 0.000179475 14 1 0.000213756 -0.000254127 -0.000020763 15 6 -0.000336345 -0.000270021 -0.000182970 16 1 0.000010063 0.000022038 -0.000004503 17 6 0.000412272 0.000505769 -0.000021454 18 1 0.000027065 0.000121024 -0.000119541 19 8 -0.000281729 -0.000671947 0.000139916 20 8 0.000106369 -0.000595256 0.000180592 21 6 0.000224741 0.000737838 -0.000109878 22 1 -0.000003989 -0.000050892 0.000021244 23 1 0.000033478 0.000206870 -0.000023084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737838 RMS 0.000238709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693240 RMS 0.000114504 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03848 0.00089 0.00379 0.00455 0.00500 Eigenvalues --- 0.01340 0.01454 0.01497 0.01618 0.02313 Eigenvalues --- 0.02431 0.02533 0.02843 0.03164 0.03554 Eigenvalues --- 0.03642 0.04082 0.04357 0.04681 0.05170 Eigenvalues --- 0.05200 0.05479 0.07046 0.07221 0.07508 Eigenvalues --- 0.07512 0.07951 0.08547 0.09151 0.09620 Eigenvalues --- 0.10128 0.10308 0.10669 0.11153 0.11806 Eigenvalues --- 0.11869 0.12666 0.14555 0.18574 0.18977 Eigenvalues --- 0.23967 0.25467 0.25822 0.25832 0.28616 Eigenvalues --- 0.29499 0.29893 0.30410 0.31515 0.31912 Eigenvalues --- 0.31941 0.32774 0.33990 0.35271 0.35272 Eigenvalues --- 0.35973 0.36066 0.37723 0.38795 0.39196 Eigenvalues --- 0.41506 0.41572 0.43849 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D72 D69 1 0.58227 0.54442 -0.18003 0.16611 0.16298 D76 R18 D30 D65 D37 1 -0.14542 -0.12220 0.12096 -0.11828 -0.11330 RFO step: Lambda0=6.285603399D-08 Lambda=-2.69719519D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03995091 RMS(Int)= 0.00090595 Iteration 2 RMS(Cart)= 0.00111249 RMS(Int)= 0.00024648 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00024648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05790 -0.00001 0.00000 0.00003 0.00003 2.05793 R2 2.61232 -0.00013 0.00000 -0.00037 -0.00024 2.61208 R3 2.86248 -0.00020 0.00000 -0.00078 -0.00083 2.86164 R4 4.41815 -0.00017 0.00000 -0.04985 -0.04984 4.36831 R5 2.05452 0.00000 0.00000 -0.00018 -0.00018 2.05434 R6 2.66675 0.00007 0.00000 0.00029 0.00051 2.66727 R7 2.05411 -0.00001 0.00000 0.00005 0.00005 2.05416 R8 2.61627 -0.00010 0.00000 -0.00286 -0.00278 2.61350 R9 2.05745 -0.00001 0.00000 0.00025 0.00025 2.05770 R10 2.86483 -0.00025 0.00000 -0.00286 -0.00291 2.86192 R11 4.27849 0.00008 0.00000 0.04762 0.04756 4.32605 R12 2.07424 -0.00006 0.00000 0.00061 0.00061 2.07485 R13 2.07642 0.00001 0.00000 -0.00005 -0.00005 2.07637 R14 2.93855 0.00050 0.00000 0.00652 0.00638 2.94493 R15 2.07632 -0.00003 0.00000 -0.00014 -0.00014 2.07618 R16 2.07691 0.00005 0.00000 -0.00069 -0.00069 2.07623 R17 2.04442 0.00002 0.00000 -0.00051 -0.00051 2.04391 R18 2.61587 -0.00037 0.00000 -0.00231 -0.00256 2.61331 R19 2.63850 -0.00011 0.00000 -0.00437 -0.00443 2.63407 R20 2.04234 0.00001 0.00000 0.00092 0.00092 2.04326 R21 2.62484 0.00019 0.00000 0.00633 0.00628 2.63112 R22 2.68496 -0.00069 0.00000 -0.00600 -0.00587 2.67909 R23 2.68492 0.00036 0.00000 0.00359 0.00373 2.68865 R24 2.06660 0.00002 0.00000 0.00007 0.00007 2.06667 R25 2.08712 -0.00002 0.00000 0.00008 0.00008 2.08719 A1 2.07691 -0.00002 0.00000 -0.00033 -0.00025 2.07666 A2 2.02320 -0.00011 0.00000 -0.00209 -0.00185 2.02134 A3 1.75314 0.00001 0.00000 -0.01119 -0.01106 1.74208 A4 2.12076 0.00012 0.00000 -0.00627 -0.00691 2.11385 A5 1.67589 0.00006 0.00000 0.01708 0.01717 1.69306 A6 1.61483 -0.00005 0.00000 0.01651 0.01638 1.63120 A7 2.09215 0.00002 0.00000 0.00272 0.00285 2.09499 A8 2.07449 -0.00006 0.00000 -0.00401 -0.00425 2.07024 A9 2.08968 0.00003 0.00000 0.00063 0.00075 2.09043 A10 2.09103 -0.00001 0.00000 -0.00064 -0.00048 2.09055 A11 2.06349 0.00002 0.00000 0.00360 0.00330 2.06679 A12 2.10170 -0.00002 0.00000 -0.00341 -0.00328 2.09842 A13 2.07728 -0.00001 0.00000 -0.00045 -0.00040 2.07688 A14 2.08466 0.00010 0.00000 0.01561 0.01508 2.09974 A15 1.71767 -0.00002 0.00000 -0.01287 -0.01273 1.70494 A16 2.02882 -0.00007 0.00000 -0.00437 -0.00420 2.02462 A17 1.72213 0.00002 0.00000 0.00880 0.00891 1.73103 A18 1.67515 -0.00004 0.00000 -0.01957 -0.01967 1.65548 A19 1.93192 -0.00004 0.00000 -0.00752 -0.00709 1.92482 A20 1.87666 -0.00001 0.00000 0.00568 0.00605 1.88271 A21 1.96783 -0.00009 0.00000 0.00205 0.00070 1.96853 A22 1.84455 -0.00007 0.00000 -0.00515 -0.00534 1.83921 A23 1.93568 0.00005 0.00000 -0.00029 0.00005 1.93574 A24 1.90181 0.00017 0.00000 0.00522 0.00564 1.90745 A25 1.96603 -0.00008 0.00000 0.00293 0.00163 1.96766 A26 1.89623 -0.00002 0.00000 -0.00629 -0.00592 1.89031 A27 1.91901 -0.00006 0.00000 0.00019 0.00062 1.91963 A28 1.90517 0.00007 0.00000 0.00089 0.00136 1.90653 A29 1.93744 0.00015 0.00000 0.00080 0.00111 1.93855 A30 1.83485 -0.00005 0.00000 0.00117 0.00096 1.83581 A31 1.57505 0.00002 0.00000 -0.01866 -0.01838 1.55667 A32 1.88357 -0.00002 0.00000 -0.00941 -0.01004 1.87353 A33 1.76696 -0.00007 0.00000 0.00990 0.01028 1.77725 A34 2.21112 0.00001 0.00000 0.00703 0.00688 2.21800 A35 2.02640 0.00002 0.00000 0.00498 0.00499 2.03139 A36 1.90070 0.00002 0.00000 -0.00018 -0.00025 1.90046 A37 1.85082 0.00009 0.00000 0.01261 0.01206 1.86288 A38 1.51656 0.00006 0.00000 0.01977 0.02011 1.53667 A39 1.80795 -0.00015 0.00000 -0.01627 -0.01594 1.79201 A40 2.23205 -0.00006 0.00000 -0.00916 -0.00940 2.22266 A41 1.90176 0.00004 0.00000 0.00103 0.00102 1.90278 A42 2.03624 0.00001 0.00000 -0.00178 -0.00173 2.03450 A43 1.84802 0.00017 0.00000 0.00130 0.00106 1.84909 A44 1.84902 -0.00025 0.00000 -0.00347 -0.00368 1.84534 A45 1.87264 0.00003 0.00000 0.00035 0.00034 1.87297 A46 1.91385 0.00005 0.00000 0.00136 0.00133 1.91518 A47 1.91964 -0.00022 0.00000 -0.00294 -0.00290 1.91674 A48 1.91068 -0.00007 0.00000 -0.00112 -0.00115 1.90952 A49 1.91640 0.00018 0.00000 0.00213 0.00217 1.91858 A50 1.92976 0.00002 0.00000 0.00022 0.00022 1.92998 D1 -0.08086 -0.00004 0.00000 -0.01120 -0.01125 -0.09211 D2 -2.97492 0.00000 0.00000 -0.00830 -0.00840 -2.98332 D3 -2.83540 -0.00001 0.00000 0.01512 0.01497 -2.82043 D4 0.55373 0.00004 0.00000 0.01802 0.01782 0.57155 D5 1.76015 0.00000 0.00000 -0.01410 -0.01391 1.74624 D6 -1.13392 0.00004 0.00000 -0.01120 -0.01105 -1.14497 D7 3.09043 -0.00004 0.00000 -0.05063 -0.05078 3.03965 D8 -1.07972 -0.00002 0.00000 -0.05196 -0.05209 -1.13181 D9 0.91960 -0.00013 0.00000 -0.05395 -0.05389 0.86572 D10 -0.42702 -0.00006 0.00000 -0.07579 -0.07584 -0.50286 D11 1.68602 -0.00004 0.00000 -0.07711 -0.07715 1.60887 D12 -2.59785 -0.00015 0.00000 -0.07910 -0.07894 -2.67679 D13 1.29452 -0.00001 0.00000 -0.04614 -0.04639 1.24813 D14 -2.87563 0.00001 0.00000 -0.04746 -0.04770 -2.92333 D15 -0.87631 -0.00009 0.00000 -0.04945 -0.04950 -0.92581 D16 -3.11263 -0.00002 0.00000 -0.03990 -0.04004 3.13051 D17 -0.86756 -0.00006 0.00000 -0.04111 -0.04097 -0.90853 D18 1.16921 -0.00004 0.00000 -0.03912 -0.03903 1.13018 D19 1.05859 -0.00003 0.00000 -0.04169 -0.04188 1.01671 D20 -2.97953 -0.00006 0.00000 -0.04290 -0.04281 -3.02234 D21 -0.94276 -0.00004 0.00000 -0.04091 -0.04087 -0.98363 D22 -1.07165 -0.00015 0.00000 -0.03987 -0.03988 -1.11153 D23 1.17342 -0.00018 0.00000 -0.04107 -0.04081 1.13261 D24 -3.07299 -0.00016 0.00000 -0.03908 -0.03887 -3.11186 D25 2.87424 -0.00003 0.00000 0.00929 0.00935 2.88359 D26 -0.02108 -0.00001 0.00000 0.01180 0.01186 -0.00922 D27 -0.02018 0.00001 0.00000 0.01188 0.01189 -0.00829 D28 -2.91550 0.00003 0.00000 0.01439 0.01440 -2.90110 D29 3.00182 -0.00004 0.00000 -0.00985 -0.00981 2.99202 D30 -0.60487 -0.00001 0.00000 0.01447 0.01476 -0.59011 D31 1.17179 -0.00004 0.00000 -0.01223 -0.01242 1.15937 D32 0.10807 -0.00002 0.00000 -0.00773 -0.00770 0.10037 D33 2.78455 0.00001 0.00000 0.01659 0.01687 2.80142 D34 -1.72197 -0.00002 0.00000 -0.01011 -0.01031 -1.73228 D35 2.85191 -0.00008 0.00000 -0.07884 -0.07909 2.77282 D36 -1.42449 -0.00019 0.00000 -0.08571 -0.08577 -1.51026 D37 0.67219 -0.00005 0.00000 -0.07417 -0.07422 0.59797 D38 -0.74225 -0.00004 0.00000 -0.05435 -0.05444 -0.79669 D39 1.26453 -0.00015 0.00000 -0.06122 -0.06112 1.20342 D40 -2.92197 -0.00001 0.00000 -0.04969 -0.04957 -2.97154 D41 1.05100 -0.00006 0.00000 -0.05566 -0.05553 0.99547 D42 3.05779 -0.00017 0.00000 -0.06253 -0.06221 2.99558 D43 -1.12872 -0.00003 0.00000 -0.05100 -0.05066 -1.17938 D44 3.09788 -0.00005 0.00000 -0.04018 -0.04021 3.05768 D45 -0.93386 -0.00004 0.00000 -0.04290 -0.04274 -0.97659 D46 1.06093 -0.00006 0.00000 -0.04213 -0.04217 1.01876 D47 0.98186 -0.00004 0.00000 -0.03860 -0.03869 0.94317 D48 -3.04988 -0.00003 0.00000 -0.04132 -0.04121 -3.09109 D49 -1.05510 -0.00005 0.00000 -0.04055 -0.04065 -1.09574 D50 -1.07337 0.00004 0.00000 -0.03139 -0.03158 -1.10495 D51 1.17807 0.00005 0.00000 -0.03411 -0.03411 1.14396 D52 -3.11033 0.00003 0.00000 -0.03334 -0.03354 3.13931 D53 -0.15828 0.00005 0.00000 0.09658 0.09655 -0.06174 D54 -2.26621 0.00008 0.00000 0.10200 0.10202 -2.16419 D55 2.00237 0.00002 0.00000 0.09960 0.09942 2.10179 D56 -2.33595 0.00014 0.00000 0.10519 0.10534 -2.23061 D57 1.83931 0.00017 0.00000 0.11061 0.11082 1.95013 D58 -0.17529 0.00011 0.00000 0.10822 0.10821 -0.06708 D59 1.92386 0.00010 0.00000 0.10850 0.10845 2.03231 D60 -0.18407 0.00013 0.00000 0.11392 0.11392 -0.07014 D61 -2.19867 0.00007 0.00000 0.11153 0.11132 -2.08735 D62 -0.07308 0.00006 0.00000 0.04940 0.04943 -0.02365 D63 -1.79677 -0.00006 0.00000 0.01634 0.01661 -1.78016 D64 1.86310 -0.00005 0.00000 0.03725 0.03736 1.90046 D65 1.74680 0.00007 0.00000 0.01984 0.01961 1.76641 D66 0.02310 -0.00006 0.00000 -0.01322 -0.01320 0.00990 D67 -2.60022 -0.00005 0.00000 0.00768 0.00755 -2.59267 D68 -1.97728 0.00015 0.00000 0.04254 0.04246 -1.93482 D69 2.58221 0.00002 0.00000 0.00948 0.00964 2.59186 D70 -0.04111 0.00003 0.00000 0.03038 0.03039 -0.01071 D71 -2.13177 -0.00002 0.00000 -0.02223 -0.02177 -2.15354 D72 2.47824 0.00000 0.00000 -0.00725 -0.00731 2.47093 D73 -0.14984 -0.00007 0.00000 -0.02826 -0.02836 -0.17820 D74 2.17942 -0.00003 0.00000 -0.01363 -0.01405 2.16537 D75 0.21482 -0.00008 0.00000 -0.02063 -0.02057 0.19425 D76 -2.47395 -0.00004 0.00000 0.00024 0.00036 -2.47359 D77 0.28092 0.00004 0.00000 0.01594 0.01603 0.29695 D78 2.35462 0.00001 0.00000 0.01556 0.01558 2.37020 D79 -1.80287 -0.00008 0.00000 0.01482 0.01485 -1.78803 D80 -0.30598 0.00003 0.00000 0.00309 0.00301 -0.30297 D81 -2.38172 -0.00001 0.00000 0.00188 0.00186 -2.37985 D82 1.77989 -0.00011 0.00000 0.00096 0.00094 1.78083 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.181620 0.001800 NO RMS Displacement 0.039924 0.001200 NO Predicted change in Energy=-1.647092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123576 -1.367614 0.363606 2 1 0 0.999249 -2.448459 0.316137 3 6 0 0.795626 -0.706365 1.532292 4 1 0 0.340071 -1.250448 2.355851 5 6 0 0.773054 0.704902 1.526988 6 1 0 0.293510 1.240257 2.342486 7 6 0 1.091469 1.363854 0.353493 8 1 0 0.941929 2.440871 0.295608 9 6 0 2.122877 0.784958 -0.592378 10 1 0 1.988469 1.197592 -1.600935 11 1 0 3.112768 1.131837 -0.265154 12 6 0 2.107314 -0.773070 -0.622259 13 1 0 3.110238 -1.149812 -0.378783 14 1 0 1.897330 -1.146664 -1.633920 15 6 0 -0.710116 0.678071 -0.881272 16 1 0 -0.380021 1.316786 -1.689308 17 6 0 -0.720581 -0.704665 -0.862420 18 1 0 -0.393771 -1.373859 -1.646298 19 8 0 -1.776374 1.147857 -0.116205 20 8 0 -1.783330 -1.139724 -0.075102 21 6 0 -2.577479 0.014457 0.172839 22 1 0 -2.875329 0.031462 1.224996 23 1 0 -3.466660 0.007405 -0.482309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089007 0.000000 3 C 1.382255 2.134335 0.000000 4 H 2.143980 2.455642 1.087109 0.000000 5 C 2.402425 3.385412 1.411458 2.167460 0.000000 6 H 3.377272 4.267409 2.167457 2.491176 1.087016 7 C 2.731675 3.813611 2.400603 3.377663 1.383002 8 H 3.813420 4.889709 3.384655 4.269973 2.135042 9 C 2.558529 3.541599 2.915452 4.001666 2.513989 10 H 3.344807 4.236437 3.855520 4.936220 3.391736 11 H 3.255684 4.198021 3.461062 4.498089 2.977971 12 C 1.514316 2.217052 2.523304 3.495737 2.929832 13 H 2.131995 2.574037 3.034185 3.893864 3.540390 14 H 2.153514 2.510765 3.381199 4.284168 3.831923 15 C 3.016119 3.759110 3.163733 3.911655 2.828467 16 H 3.698819 4.483444 3.981707 4.844846 3.471101 17 C 2.311612 2.718019 2.834348 3.432219 3.150729 18 H 2.518352 2.635607 3.458850 4.070744 3.968938 19 O 3.868788 4.563386 3.573635 4.042558 3.065269 20 O 2.948643 3.099774 3.069613 3.229648 3.536161 21 C 3.955290 4.345052 3.707496 3.857153 3.679199 22 H 4.323268 4.689178 3.756957 3.641556 3.722286 23 H 4.865852 5.158792 4.768140 4.912082 4.743305 6 7 8 9 10 6 H 0.000000 7 C 2.146650 0.000000 8 H 2.460006 1.088889 0.000000 9 C 3.488166 1.514462 2.219280 0.000000 10 H 4.292466 2.156859 2.497571 1.097961 0.000000 11 H 3.841843 2.126548 2.596260 1.098766 1.747193 12 C 4.016601 2.559390 3.539777 1.558392 2.203506 13 H 4.588212 3.306081 4.248456 2.182622 2.874426 14 H 4.907283 3.301806 4.184050 2.206092 2.346258 15 C 3.422854 2.289247 2.687333 2.849690 2.840806 16 H 4.088381 2.518041 2.636476 2.783989 2.373133 17 C 3.883622 3.006782 3.741572 3.221358 3.391597 18 H 4.818335 3.701375 4.484112 3.479189 3.505636 19 O 3.215295 2.914068 3.038198 3.944945 4.047337 20 O 3.977726 3.836152 4.514989 4.385251 4.692299 21 C 3.801648 3.913398 4.276539 4.824166 5.039242 22 H 3.570926 4.274373 4.608738 5.371467 5.744760 23 H 4.861920 4.828567 5.095347 5.644433 5.694409 11 12 13 14 15 11 H 0.000000 12 C 2.183377 0.000000 13 H 2.284479 1.098668 0.000000 14 H 2.922735 1.098692 1.745430 0.000000 15 C 3.898711 3.179750 4.264828 3.270308 0.000000 16 H 3.776506 3.419492 4.470290 3.355291 1.081593 17 C 4.292322 2.838898 3.886802 2.764784 1.382904 18 H 4.525693 2.768579 3.732944 2.302372 2.212636 19 O 4.891437 4.362234 5.406219 4.589595 1.393891 20 O 5.400730 3.946001 4.902992 3.997151 2.259663 21 C 5.815436 4.816603 5.831804 4.963516 2.244678 22 H 6.268068 5.374602 6.308290 5.686796 3.089112 23 H 6.678352 5.630090 6.678732 5.606288 2.864873 16 17 18 19 20 16 H 0.000000 17 C 2.210427 0.000000 18 H 2.691024 1.081245 0.000000 19 O 2.110211 2.259065 3.257580 0.000000 20 O 3.257204 1.392330 2.110533 2.287961 0.000000 21 C 3.161088 2.244319 3.163109 1.417714 1.422773 22 H 4.046206 3.089033 4.046898 2.062246 2.062618 23 H 3.563519 2.862251 3.564464 2.071649 2.077336 21 22 23 21 C 0.000000 22 H 1.093635 0.000000 23 H 1.104496 1.806970 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123029 -1.368234 0.273512 2 1 0 1.000762 -2.448786 0.215247 3 6 0 0.826922 -0.723664 1.459883 4 1 0 0.397059 -1.280193 2.288919 5 6 0 0.799795 0.687463 1.474044 6 1 0 0.342346 1.210293 2.310102 7 6 0 1.082106 1.362999 0.300739 8 1 0 0.927590 2.440157 0.261553 9 6 0 2.087554 0.800294 -0.682130 10 1 0 1.922769 1.225764 -1.680799 11 1 0 3.085399 1.146284 -0.379009 12 6 0 2.076005 -0.757247 -0.732314 13 1 0 3.086718 -1.133657 -0.522919 14 1 0 1.838043 -1.118155 -1.742384 15 6 0 -0.752256 0.687299 -0.890562 16 1 0 -0.447646 1.337805 -1.699201 17 6 0 -0.757849 -0.695594 -0.889848 18 1 0 -0.451738 -1.353205 -1.691680 19 8 0 -1.797423 1.143175 -0.088856 20 8 0 -1.796038 -1.144761 -0.078064 21 6 0 -2.586295 0.003244 0.208050 22 1 0 -2.853668 0.005279 1.268495 23 1 0 -3.494010 0.001743 -0.421206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534126 0.9995562 0.9280563 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 649.2409005962 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.016073 -0.000020 0.004795 Ang= 1.92 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) = -500.490552032 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000045243 -0.000379727 -0.000251391 2 1 -0.000107862 0.000002239 0.000020606 3 6 -0.000000413 0.000174866 0.000069727 4 1 0.000013285 0.000010424 0.000007346 5 6 -0.000112510 -0.000094379 0.000042360 6 1 0.000029525 0.000011580 0.000029669 7 6 0.000034784 0.000304010 0.000125377 8 1 0.000014762 0.000012545 0.000023871 9 6 -0.000078032 -0.000474126 -0.000296995 10 1 -0.000098600 -0.000042931 -0.000089837 11 1 0.000060636 -0.000209355 0.000001776 12 6 0.000194376 0.000429395 0.000063718 13 1 0.000040660 0.000116908 0.000174793 14 1 0.000130943 0.000165191 -0.000021450 15 6 -0.000055032 0.000216090 0.000098739 16 1 0.000019628 0.000027975 0.000064049 17 6 -0.000231651 -0.000709916 0.000131875 18 1 -0.000086139 -0.000068299 0.000035217 19 8 0.000598875 0.001140370 0.000032786 20 8 -0.000088278 0.000937728 -0.000298099 21 6 -0.000274182 -0.001324229 0.000027042 22 1 0.000012632 0.000125605 -0.000018545 23 1 -0.000062650 -0.000371965 0.000027366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324229 RMS 0.000303938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135777 RMS 0.000152302 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03843 0.00070 0.00116 0.00382 0.00485 Eigenvalues --- 0.01341 0.01452 0.01497 0.01617 0.02313 Eigenvalues --- 0.02430 0.02532 0.02838 0.03157 0.03552 Eigenvalues --- 0.03640 0.04083 0.04356 0.04684 0.05167 Eigenvalues --- 0.05202 0.05474 0.06989 0.07222 0.07500 Eigenvalues --- 0.07511 0.07950 0.08546 0.09148 0.09590 Eigenvalues --- 0.10120 0.10305 0.10666 0.11166 0.11806 Eigenvalues --- 0.11868 0.12671 0.14570 0.18632 0.18959 Eigenvalues --- 0.23981 0.25435 0.25791 0.25884 0.28625 Eigenvalues --- 0.29483 0.29894 0.30410 0.31518 0.31873 Eigenvalues --- 0.31915 0.32770 0.33990 0.35271 0.35272 Eigenvalues --- 0.35974 0.36064 0.37717 0.38795 0.39196 Eigenvalues --- 0.41525 0.41563 0.43853 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 -0.58033 -0.54584 0.18081 -0.16381 -0.16113 D76 R18 D30 D65 D37 1 0.14380 0.12220 -0.12165 0.11976 0.11299 RFO step: Lambda0=4.081096809D-08 Lambda=-6.55806780D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01921525 RMS(Int)= 0.00023610 Iteration 2 RMS(Cart)= 0.00029475 RMS(Int)= 0.00006772 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05793 0.00001 0.00000 -0.00011 -0.00011 2.05781 R2 2.61208 0.00018 0.00000 0.00071 0.00073 2.61281 R3 2.86164 0.00018 0.00000 0.00017 0.00016 2.86180 R4 4.36831 0.00006 0.00000 -0.01491 -0.01492 4.35340 R5 2.05434 0.00000 0.00000 -0.00004 -0.00004 2.05430 R6 2.66727 -0.00003 0.00000 0.00015 0.00018 2.66745 R7 2.05416 0.00002 0.00000 0.00013 0.00013 2.05430 R8 2.61350 0.00006 0.00000 -0.00061 -0.00059 2.61290 R9 2.05770 0.00001 0.00000 0.00008 0.00008 2.05778 R10 2.86192 0.00026 0.00000 0.00019 0.00018 2.86210 R11 4.32605 0.00003 0.00000 0.01857 0.01857 4.34461 R12 2.07485 0.00008 0.00000 0.00063 0.00063 2.07547 R13 2.07637 -0.00001 0.00000 -0.00010 -0.00010 2.07627 R14 2.94493 -0.00049 0.00000 -0.00040 -0.00042 2.94451 R15 2.07618 0.00004 0.00000 0.00012 0.00012 2.07630 R16 2.07623 -0.00006 0.00000 -0.00061 -0.00061 2.07561 R17 2.04391 -0.00002 0.00000 -0.00029 -0.00029 2.04362 R18 2.61331 0.00044 0.00000 0.00067 0.00061 2.61392 R19 2.63407 0.00013 0.00000 -0.00169 -0.00170 2.63237 R20 2.04326 -0.00001 0.00000 0.00026 0.00026 2.04351 R21 2.63112 -0.00045 0.00000 -0.00021 -0.00023 2.63090 R22 2.67909 0.00114 0.00000 0.00700 0.00703 2.68612 R23 2.68865 -0.00067 0.00000 -0.00520 -0.00517 2.68348 R24 2.06667 -0.00002 0.00000 -0.00009 -0.00009 2.06658 R25 2.08719 0.00004 0.00000 -0.00001 -0.00001 2.08719 A1 2.07666 0.00002 0.00000 0.00024 0.00026 2.07692 A2 2.02134 0.00012 0.00000 0.00201 0.00210 2.02345 A3 1.74208 -0.00004 0.00000 -0.00555 -0.00554 1.73653 A4 2.11385 -0.00015 0.00000 -0.00624 -0.00640 2.10745 A5 1.69306 -0.00004 0.00000 0.00472 0.00479 1.69784 A6 1.63120 0.00010 0.00000 0.01050 0.01045 1.64165 A7 2.09499 -0.00002 0.00000 0.00143 0.00147 2.09646 A8 2.07024 0.00007 0.00000 -0.00107 -0.00115 2.06909 A9 2.09043 -0.00004 0.00000 -0.00029 -0.00024 2.09019 A10 2.09055 0.00002 0.00000 -0.00018 -0.00014 2.09041 A11 2.06679 -0.00002 0.00000 0.00179 0.00171 2.06850 A12 2.09842 0.00001 0.00000 -0.00147 -0.00143 2.09699 A13 2.07688 0.00001 0.00000 0.00008 0.00009 2.07697 A14 2.09974 -0.00009 0.00000 0.00572 0.00556 2.10529 A15 1.70494 -0.00002 0.00000 -0.00437 -0.00431 1.70063 A16 2.02462 0.00008 0.00000 -0.00128 -0.00120 2.02342 A17 1.73103 0.00001 0.00000 0.00423 0.00424 1.73527 A18 1.65548 0.00001 0.00000 -0.01028 -0.01032 1.64516 A19 1.92482 0.00003 0.00000 -0.00224 -0.00210 1.92272 A20 1.88271 0.00001 0.00000 0.00281 0.00293 1.88564 A21 1.96853 0.00012 0.00000 0.00091 0.00051 1.96904 A22 1.83921 0.00008 0.00000 -0.00095 -0.00101 1.83820 A23 1.93574 -0.00005 0.00000 0.00063 0.00075 1.93649 A24 1.90745 -0.00018 0.00000 -0.00123 -0.00110 1.90635 A25 1.96766 0.00008 0.00000 0.00153 0.00112 1.96878 A26 1.89031 0.00000 0.00000 -0.00384 -0.00371 1.88660 A27 1.91963 0.00008 0.00000 0.00252 0.00264 1.92227 A28 1.90653 -0.00006 0.00000 -0.00065 -0.00053 1.90600 A29 1.93855 -0.00015 0.00000 -0.00154 -0.00143 1.93712 A30 1.83581 0.00006 0.00000 0.00190 0.00184 1.83765 A31 1.55667 -0.00003 0.00000 -0.00918 -0.00913 1.54753 A32 1.87353 0.00001 0.00000 -0.00447 -0.00457 1.86896 A33 1.77725 0.00003 0.00000 0.00682 0.00689 1.78414 A34 2.21800 -0.00003 0.00000 0.00192 0.00185 2.21984 A35 2.03139 -0.00002 0.00000 0.00068 0.00069 2.03208 A36 1.90046 0.00004 0.00000 0.00181 0.00183 1.90228 A37 1.86288 -0.00007 0.00000 0.00485 0.00475 1.86763 A38 1.53667 0.00000 0.00000 0.00788 0.00792 1.54459 A39 1.79201 0.00009 0.00000 -0.00615 -0.00609 1.78592 A40 2.22266 0.00006 0.00000 -0.00147 -0.00154 2.22112 A41 1.90278 -0.00004 0.00000 -0.00120 -0.00118 1.90160 A42 2.03450 -0.00002 0.00000 -0.00142 -0.00141 2.03310 A43 1.84909 -0.00038 0.00000 -0.00228 -0.00231 1.84677 A44 1.84534 0.00039 0.00000 0.00285 0.00281 1.84815 A45 1.87297 -0.00002 0.00000 0.00001 0.00002 1.87300 A46 1.91518 -0.00015 0.00000 -0.00372 -0.00372 1.91146 A47 1.91674 0.00038 0.00000 0.00183 0.00184 1.91857 A48 1.90952 0.00012 0.00000 0.00312 0.00312 1.91264 A49 1.91858 -0.00031 0.00000 -0.00119 -0.00119 1.91738 A50 1.92998 -0.00002 0.00000 -0.00006 -0.00006 1.92992 D1 -0.09211 0.00003 0.00000 -0.00183 -0.00184 -0.09395 D2 -2.98332 0.00000 0.00000 -0.00211 -0.00214 -2.98546 D3 -2.82043 0.00002 0.00000 0.00867 0.00861 -2.81182 D4 0.57155 -0.00001 0.00000 0.00839 0.00831 0.57986 D5 1.74624 -0.00004 0.00000 -0.00543 -0.00538 1.74086 D6 -1.14497 -0.00007 0.00000 -0.00571 -0.00568 -1.15064 D7 3.03965 -0.00004 0.00000 -0.03035 -0.03036 3.00929 D8 -1.13181 -0.00006 0.00000 -0.03283 -0.03286 -1.16467 D9 0.86572 0.00005 0.00000 -0.03136 -0.03133 0.83439 D10 -0.50286 -0.00005 0.00000 -0.04085 -0.04084 -0.54370 D11 1.60887 -0.00008 0.00000 -0.04334 -0.04334 1.56553 D12 -2.67679 0.00004 0.00000 -0.04187 -0.04181 -2.71860 D13 1.24813 -0.00006 0.00000 -0.02979 -0.02984 1.21828 D14 -2.92333 -0.00009 0.00000 -0.03228 -0.03234 -2.95567 D15 -0.92581 0.00002 0.00000 -0.03081 -0.03081 -0.95662 D16 3.13051 -0.00004 0.00000 -0.01634 -0.01633 3.11418 D17 -0.90853 0.00001 0.00000 -0.01414 -0.01412 -0.92265 D18 1.13018 -0.00001 0.00000 -0.01421 -0.01419 1.11599 D19 1.01671 -0.00004 0.00000 -0.01653 -0.01653 1.00018 D20 -3.02234 0.00001 0.00000 -0.01432 -0.01432 -3.03666 D21 -0.98363 -0.00001 0.00000 -0.01440 -0.01439 -0.99802 D22 -1.11153 0.00010 0.00000 -0.01278 -0.01272 -1.12425 D23 1.13261 0.00015 0.00000 -0.01058 -0.01050 1.12210 D24 -3.11186 0.00013 0.00000 -0.01065 -0.01058 -3.12244 D25 2.88359 0.00005 0.00000 0.00831 0.00832 2.89191 D26 -0.00922 0.00001 0.00000 0.00790 0.00789 -0.00133 D27 -0.00829 0.00002 0.00000 0.00777 0.00777 -0.00052 D28 -2.90110 -0.00002 0.00000 0.00736 0.00734 -2.89376 D29 2.99202 0.00004 0.00000 -0.00363 -0.00361 2.98841 D30 -0.59011 0.00005 0.00000 0.00750 0.00757 -0.58254 D31 1.15937 0.00003 0.00000 -0.00598 -0.00600 1.15337 D32 0.10037 0.00000 0.00000 -0.00424 -0.00423 0.09613 D33 2.80142 0.00001 0.00000 0.00689 0.00695 2.80837 D34 -1.73228 -0.00001 0.00000 -0.00659 -0.00663 -1.73891 D35 2.77282 -0.00003 0.00000 -0.04051 -0.04055 2.73227 D36 -1.51026 0.00008 0.00000 -0.04125 -0.04124 -1.55150 D37 0.59797 -0.00007 0.00000 -0.04030 -0.04030 0.55767 D38 -0.79669 -0.00003 0.00000 -0.02943 -0.02945 -0.82615 D39 1.20342 0.00008 0.00000 -0.03017 -0.03014 1.17328 D40 -2.97154 -0.00007 0.00000 -0.02922 -0.02920 -3.00074 D41 0.99547 0.00000 0.00000 -0.03024 -0.03023 0.96524 D42 2.99558 0.00011 0.00000 -0.03098 -0.03092 2.96466 D43 -1.17938 -0.00004 0.00000 -0.03003 -0.02998 -1.20936 D44 3.05768 0.00000 0.00000 -0.01339 -0.01340 3.04428 D45 -0.97659 -0.00004 0.00000 -0.01595 -0.01594 -0.99253 D46 1.01876 0.00002 0.00000 -0.01261 -0.01261 1.00615 D47 0.94317 -0.00001 0.00000 -0.01337 -0.01340 0.92978 D48 -3.09109 -0.00005 0.00000 -0.01593 -0.01594 -3.10703 D49 -1.09574 0.00002 0.00000 -0.01259 -0.01261 -1.10835 D50 -1.10495 -0.00009 0.00000 -0.01049 -0.01058 -1.11553 D51 1.14396 -0.00013 0.00000 -0.01305 -0.01312 1.13085 D52 3.13931 -0.00007 0.00000 -0.00971 -0.00979 3.12953 D53 -0.06174 0.00010 0.00000 0.05266 0.05267 -0.00907 D54 -2.16419 0.00009 0.00000 0.05697 0.05700 -2.10719 D55 2.10179 0.00014 0.00000 0.05593 0.05590 2.15769 D56 -2.23061 0.00002 0.00000 0.05443 0.05448 -2.17612 D57 1.95013 0.00001 0.00000 0.05875 0.05881 2.00894 D58 -0.06708 0.00006 0.00000 0.05771 0.05771 -0.00937 D59 2.03231 0.00006 0.00000 0.05595 0.05594 2.08824 D60 -0.07014 0.00005 0.00000 0.06027 0.06027 -0.00988 D61 -2.08735 0.00010 0.00000 0.05923 0.05916 -2.02819 D62 -0.02365 0.00000 0.00000 0.01914 0.01914 -0.00451 D63 -1.78016 0.00004 0.00000 0.00523 0.00528 -1.77488 D64 1.90046 0.00005 0.00000 0.01386 0.01388 1.91434 D65 1.76641 -0.00004 0.00000 0.00396 0.00391 1.77032 D66 0.00990 -0.00001 0.00000 -0.00994 -0.00995 -0.00005 D67 -2.59267 0.00001 0.00000 -0.00132 -0.00134 -2.59401 D68 -1.93482 -0.00005 0.00000 0.01259 0.01256 -1.92225 D69 2.59186 -0.00002 0.00000 -0.00132 -0.00130 2.59056 D70 -0.01071 0.00000 0.00000 0.00731 0.00731 -0.00340 D71 -2.15354 0.00003 0.00000 -0.00214 -0.00209 -2.15562 D72 2.47093 0.00005 0.00000 0.00467 0.00464 2.47558 D73 -0.17820 0.00007 0.00000 -0.00332 -0.00333 -0.18153 D74 2.16537 0.00005 0.00000 -0.00498 -0.00505 2.16032 D75 0.19425 0.00011 0.00000 -0.00709 -0.00709 0.18716 D76 -2.47359 0.00009 0.00000 0.00051 0.00053 -2.47306 D77 0.29695 -0.00002 0.00000 -0.00124 -0.00123 0.29572 D78 2.37020 0.00002 0.00000 0.00046 0.00046 2.37066 D79 -1.78803 0.00014 0.00000 -0.00084 -0.00084 -1.78886 D80 -0.30297 -0.00008 0.00000 0.00500 0.00499 -0.29797 D81 -2.37985 0.00004 0.00000 0.00771 0.00771 -2.37215 D82 1.78083 0.00019 0.00000 0.00654 0.00654 1.78738 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.096218 0.001800 NO RMS Displacement 0.019209 0.001200 NO Predicted change in Energy=-3.465892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110708 -1.366452 0.360235 2 1 0 0.974960 -2.445673 0.308650 3 6 0 0.786583 -0.705288 1.530489 4 1 0 0.321312 -1.245347 2.351232 5 6 0 0.782238 0.706257 1.528847 6 1 0 0.313280 1.245560 2.347985 7 6 0 1.103968 1.366002 0.357073 8 1 0 0.964459 2.444607 0.303074 9 6 0 2.115985 0.780020 -0.605391 10 1 0 1.949661 1.175099 -1.616577 11 1 0 3.111881 1.140446 -0.313061 12 6 0 2.114837 -0.778145 -0.608802 13 1 0 3.113166 -1.140942 -0.327867 14 1 0 1.938492 -1.169225 -1.619924 15 6 0 -0.715287 0.688978 -0.874867 16 1 0 -0.385225 1.339789 -1.672998 17 6 0 -0.716929 -0.694244 -0.870617 18 1 0 -0.388794 -1.351788 -1.663931 19 8 0 -1.780884 1.145963 -0.102802 20 8 0 -1.780618 -1.142785 -0.092397 21 6 0 -2.578027 0.001858 0.173000 22 1 0 -2.872783 0.007147 1.226102 23 1 0 -3.469165 -0.002208 -0.479501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088947 0.000000 3 C 1.382638 2.134787 0.000000 4 H 2.145200 2.457678 1.087088 0.000000 5 C 2.402014 3.385364 1.411554 2.167379 0.000000 6 H 3.377817 4.268713 2.167516 2.490922 1.087086 7 C 2.732465 3.814165 2.401642 3.377628 1.382689 8 H 3.814293 4.890294 3.385266 4.268999 2.134849 9 C 2.559366 3.541539 2.921546 4.008064 2.517795 10 H 3.327327 4.215036 3.846118 4.924793 3.387680 11 H 3.277584 4.220569 3.494627 4.536269 3.001396 12 C 1.514401 2.218487 2.519152 3.492393 2.923835 13 H 2.129360 2.584454 3.009363 3.870777 3.506103 14 H 2.155262 2.505416 3.386330 4.288490 3.843060 15 C 3.014055 3.752824 3.159957 3.901778 2.832088 16 H 3.700756 4.484057 3.977161 4.834931 3.466431 17 C 2.303719 2.705673 2.833016 3.429573 3.156950 18 H 2.519120 2.635808 3.464648 4.078862 3.975009 19 O 3.858489 4.545748 3.561834 4.019935 3.070051 20 O 2.935075 3.074340 3.068498 3.224895 3.551847 21 C 3.938794 4.316542 3.696408 3.834890 3.691325 22 H 4.301709 4.654371 3.740478 3.610665 3.733576 23 H 4.851964 5.132442 4.758758 4.891438 4.754977 6 7 8 9 10 6 H 0.000000 7 C 2.145560 0.000000 8 H 2.458335 1.088929 0.000000 9 C 3.491261 1.514559 2.218597 0.000000 10 H 4.289576 2.155674 2.503464 1.098293 0.000000 11 H 3.863209 2.128772 2.586867 1.098714 1.746742 12 C 4.010433 2.559714 3.541330 1.558169 2.204100 13 H 4.549169 3.284933 4.227433 2.182082 2.894574 14 H 4.921057 3.321494 4.207902 2.204617 2.344353 15 C 3.428485 2.299071 2.700246 2.845524 2.808629 16 H 4.082290 2.517851 2.635741 2.776541 2.341367 17 C 3.896610 3.011230 3.749267 3.204560 3.340899 18 H 4.830589 3.701240 4.484754 3.455290 3.443221 19 O 3.225182 2.929552 3.064004 3.946150 4.026082 20 O 4.005504 3.849269 4.534448 4.375369 4.648730 21 C 3.825834 3.930886 4.305014 4.821325 5.007898 22 H 3.597678 4.291416 4.638709 5.370243 5.718471 23 H 4.884515 4.846174 5.124095 5.641066 5.660625 11 12 13 14 15 11 H 0.000000 12 C 2.182327 0.000000 13 H 2.281436 1.098730 0.000000 14 H 2.901605 1.098366 1.746445 0.000000 15 C 3.894440 3.198881 4.278419 3.324240 0.000000 16 H 3.757515 3.445064 4.494680 3.420180 1.081439 17 C 4.282143 2.845081 3.894066 2.799702 1.383229 18 H 4.504531 2.776784 3.754097 2.334850 2.212226 19 O 4.897284 4.374342 5.406692 4.636325 1.392989 20 O 5.403552 3.946416 4.899446 4.020673 2.258881 21 C 5.823031 4.821057 5.826366 4.998496 2.244986 22 H 6.282483 5.372142 6.290033 5.712450 3.087678 23 H 6.681581 5.639137 6.681825 5.648473 2.866687 16 17 18 19 20 16 H 0.000000 17 C 2.211591 0.000000 18 H 2.691595 1.081381 0.000000 19 O 2.109727 2.260066 3.257883 0.000000 20 O 3.257084 1.392210 2.109639 2.288771 0.000000 21 C 3.163250 2.244411 3.162186 1.421436 1.420037 22 H 4.045821 3.088023 4.045887 2.062797 2.062428 23 H 3.568764 2.864732 3.565520 2.076172 2.074116 21 22 23 21 C 0.000000 22 H 1.093587 0.000000 23 H 1.104492 1.806887 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107307 -1.367055 0.282394 2 1 0 0.970989 -2.446159 0.229880 3 6 0 0.817094 -0.711525 1.464657 4 1 0 0.376531 -1.255751 2.296211 5 6 0 0.811545 0.700009 1.469593 6 1 0 0.366366 1.235137 2.304584 7 6 0 1.098238 1.365378 0.291918 8 1 0 0.956322 2.444083 0.246962 9 6 0 2.082079 0.784739 -0.702470 10 1 0 1.885853 1.184251 -1.706529 11 1 0 3.085823 1.144782 -0.437819 12 6 0 2.082107 -0.773394 -0.712966 13 1 0 3.088542 -1.136512 -0.463081 14 1 0 1.876511 -1.160044 -1.720260 15 6 0 -0.755802 0.692225 -0.889237 16 1 0 -0.449818 1.346971 -1.693719 17 6 0 -0.756186 -0.691003 -0.891262 18 1 0 -0.450914 -1.344623 -1.696851 19 8 0 -1.798677 1.144681 -0.084183 20 8 0 -1.796230 -1.144089 -0.084249 21 6 0 -2.586452 -0.001424 0.209640 22 1 0 -2.850207 -0.001201 1.270944 23 1 0 -3.496336 -0.003374 -0.416466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525829 0.9990969 0.9275740 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 649.1302848358 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003409 -0.000134 0.001204 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) = -500.490584336 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.000036752 -0.000124336 0.000017289 2 1 0.000016371 -0.000001159 0.000017830 3 6 -0.000048936 0.000056288 -0.000027301 4 1 0.000006625 -0.000003812 0.000001023 5 6 -0.000026058 -0.000081379 0.000038340 6 1 -0.000005423 -0.000011681 -0.000004531 7 6 0.000104899 0.000159336 -0.000011289 8 1 -0.000023257 0.000001102 0.000009480 9 6 -0.000026088 -0.000217618 -0.000115408 10 1 0.000005129 -0.000032866 -0.000015649 11 1 0.000023050 -0.000080909 0.000028009 12 6 0.000078983 0.000230508 -0.000016976 13 1 0.000015199 0.000059193 0.000035972 14 1 0.000007087 0.000053969 -0.000018081 15 6 -0.000010244 0.000162133 -0.000088066 16 1 -0.000009797 0.000017247 0.000019923 17 6 0.000131983 0.000096099 -0.000085647 18 1 0.000015250 -0.000021144 0.000035860 19 8 -0.000176309 -0.000527290 -0.000001768 20 8 -0.000028035 -0.000297949 0.000144462 21 6 -0.000008722 0.000464740 0.000040236 22 1 -0.000022560 -0.000051868 0.000004625 23 1 0.000017606 0.000151396 -0.000008332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527290 RMS 0.000116927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356317 RMS 0.000059928 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03823 0.00058 0.00324 0.00446 0.00495 Eigenvalues --- 0.01343 0.01440 0.01493 0.01616 0.02307 Eigenvalues --- 0.02418 0.02526 0.02820 0.03145 0.03439 Eigenvalues --- 0.03630 0.04082 0.04355 0.04674 0.05152 Eigenvalues --- 0.05204 0.05466 0.06927 0.07213 0.07493 Eigenvalues --- 0.07512 0.07955 0.08546 0.09148 0.09501 Eigenvalues --- 0.10222 0.10339 0.10665 0.11235 0.11804 Eigenvalues --- 0.11869 0.12683 0.14572 0.18649 0.18947 Eigenvalues --- 0.24119 0.25406 0.25831 0.25893 0.28596 Eigenvalues --- 0.29522 0.29896 0.30407 0.31519 0.31899 Eigenvalues --- 0.31916 0.32782 0.33999 0.35271 0.35272 Eigenvalues --- 0.35974 0.36065 0.37777 0.38795 0.39217 Eigenvalues --- 0.41533 0.41579 0.43849 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 -0.56938 -0.55918 0.17624 -0.16619 -0.15886 D76 R18 D30 D65 D4 1 0.15023 0.12183 -0.11902 0.11598 0.11502 RFO step: Lambda0=2.059057269D-08 Lambda=-5.27994244D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00442244 RMS(Int)= 0.00001121 Iteration 2 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 0.00000 0.00000 -0.00003 -0.00003 2.05778 R2 2.61281 -0.00002 0.00000 0.00040 0.00040 2.61321 R3 2.86180 0.00012 0.00000 0.00051 0.00051 2.86231 R4 4.35340 0.00002 0.00000 -0.00889 -0.00890 4.34450 R5 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R6 2.66745 -0.00006 0.00000 -0.00016 -0.00016 2.66729 R7 2.05430 -0.00001 0.00000 0.00001 0.00001 2.05430 R8 2.61290 0.00006 0.00000 0.00005 0.00005 2.61295 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05776 R10 2.86210 0.00009 0.00000 -0.00001 -0.00001 2.86209 R11 4.34461 0.00003 0.00000 0.00800 0.00800 4.35261 R12 2.07547 0.00000 0.00000 0.00005 0.00005 2.07553 R13 2.07627 0.00000 0.00000 0.00004 0.00004 2.07631 R14 2.94451 -0.00023 0.00000 -0.00087 -0.00087 2.94364 R15 2.07630 0.00000 0.00000 -0.00004 -0.00004 2.07626 R16 2.07561 0.00000 0.00000 -0.00011 -0.00011 2.07550 R17 2.04362 -0.00001 0.00000 -0.00015 -0.00015 2.04347 R18 2.61392 0.00001 0.00000 0.00025 0.00024 2.61417 R19 2.63237 -0.00004 0.00000 -0.00073 -0.00073 2.63164 R20 2.04351 -0.00001 0.00000 0.00010 0.00010 2.04362 R21 2.63090 0.00026 0.00000 0.00170 0.00169 2.63259 R22 2.68612 -0.00036 0.00000 -0.00210 -0.00210 2.68402 R23 2.68348 0.00028 0.00000 0.00126 0.00126 2.68474 R24 2.06658 0.00001 0.00000 0.00006 0.00006 2.06664 R25 2.08719 -0.00001 0.00000 0.00001 0.00001 2.08719 A1 2.07692 0.00000 0.00000 -0.00001 -0.00001 2.07691 A2 2.02345 0.00004 0.00000 0.00009 0.00009 2.02353 A3 1.73653 0.00001 0.00000 -0.00065 -0.00065 1.73588 A4 2.10745 -0.00003 0.00000 -0.00178 -0.00179 2.10566 A5 1.69784 -0.00003 0.00000 0.00178 0.00179 1.69963 A6 1.64165 0.00002 0.00000 0.00294 0.00294 1.64459 A7 2.09646 -0.00001 0.00000 0.00030 0.00030 2.09676 A8 2.06909 0.00001 0.00000 -0.00038 -0.00038 2.06870 A9 2.09019 0.00000 0.00000 0.00010 0.00010 2.09029 A10 2.09041 -0.00001 0.00000 -0.00023 -0.00023 2.09018 A11 2.06850 0.00001 0.00000 0.00064 0.00063 2.06914 A12 2.09699 0.00000 0.00000 -0.00040 -0.00040 2.09659 A13 2.07697 -0.00001 0.00000 0.00013 0.00013 2.07711 A14 2.10529 -0.00003 0.00000 0.00110 0.00109 2.10638 A15 1.70063 -0.00004 0.00000 -0.00287 -0.00287 1.69776 A16 2.02342 0.00004 0.00000 0.00041 0.00041 2.02383 A17 1.73527 0.00000 0.00000 0.00110 0.00110 1.73637 A18 1.64516 0.00002 0.00000 -0.00207 -0.00207 1.64309 A19 1.92272 0.00003 0.00000 0.00001 0.00001 1.92273 A20 1.88564 0.00001 0.00000 0.00044 0.00045 1.88608 A21 1.96904 0.00002 0.00000 0.00013 0.00011 1.96915 A22 1.83820 0.00002 0.00000 -0.00006 -0.00007 1.83813 A23 1.93649 -0.00002 0.00000 0.00028 0.00028 1.93676 A24 1.90635 -0.00006 0.00000 -0.00081 -0.00080 1.90555 A25 1.96878 0.00004 0.00000 0.00043 0.00041 1.96919 A26 1.88660 0.00000 0.00000 -0.00078 -0.00078 1.88582 A27 1.92227 0.00002 0.00000 0.00050 0.00051 1.92278 A28 1.90600 -0.00004 0.00000 -0.00033 -0.00032 1.90568 A29 1.93712 -0.00005 0.00000 -0.00052 -0.00052 1.93660 A30 1.83765 0.00003 0.00000 0.00071 0.00070 1.83835 A31 1.54753 -0.00002 0.00000 -0.00255 -0.00254 1.54499 A32 1.86896 -0.00001 0.00000 -0.00145 -0.00146 1.86751 A33 1.78414 0.00005 0.00000 0.00110 0.00111 1.78524 A34 2.21984 0.00003 0.00000 0.00171 0.00171 2.22155 A35 2.03208 0.00003 0.00000 0.00063 0.00063 2.03271 A36 1.90228 -0.00007 0.00000 -0.00058 -0.00058 1.90170 A37 1.86763 0.00001 0.00000 0.00163 0.00162 1.86925 A38 1.54459 -0.00002 0.00000 0.00251 0.00252 1.54711 A39 1.78592 0.00003 0.00000 -0.00102 -0.00102 1.78490 A40 2.22112 0.00000 0.00000 -0.00081 -0.00082 2.22030 A41 1.90160 -0.00002 0.00000 -0.00005 -0.00005 1.90155 A42 2.03310 0.00001 0.00000 -0.00100 -0.00100 2.03210 A43 1.84677 0.00022 0.00000 0.00114 0.00114 1.84791 A44 1.84815 -0.00010 0.00000 -0.00060 -0.00060 1.84754 A45 1.87300 -0.00004 0.00000 -0.00022 -0.00022 1.87278 A46 1.91146 0.00008 0.00000 0.00103 0.00103 1.91249 A47 1.91857 -0.00014 0.00000 -0.00105 -0.00105 1.91752 A48 1.91264 -0.00003 0.00000 -0.00048 -0.00048 1.91216 A49 1.91738 0.00014 0.00000 0.00078 0.00079 1.91817 A50 1.92992 0.00000 0.00000 -0.00007 -0.00007 1.92985 D1 -0.09395 0.00000 0.00000 -0.00220 -0.00220 -0.09615 D2 -2.98546 -0.00002 0.00000 -0.00227 -0.00227 -2.98773 D3 -2.81182 0.00000 0.00000 0.00231 0.00231 -2.80951 D4 0.57986 -0.00002 0.00000 0.00224 0.00224 0.58209 D5 1.74086 0.00000 0.00000 -0.00189 -0.00188 1.73898 D6 -1.15064 -0.00002 0.00000 -0.00196 -0.00196 -1.15260 D7 3.00929 0.00000 0.00000 -0.00440 -0.00440 3.00488 D8 -1.16467 -0.00002 0.00000 -0.00508 -0.00508 -1.16976 D9 0.83439 0.00003 0.00000 -0.00441 -0.00441 0.82998 D10 -0.54370 0.00000 0.00000 -0.00878 -0.00878 -0.55248 D11 1.56553 -0.00002 0.00000 -0.00946 -0.00946 1.55607 D12 -2.71860 0.00002 0.00000 -0.00879 -0.00879 -2.72739 D13 1.21828 -0.00003 0.00000 -0.00519 -0.00520 1.21309 D14 -2.95567 -0.00005 0.00000 -0.00587 -0.00588 -2.96155 D15 -0.95662 0.00000 0.00000 -0.00520 -0.00520 -0.96182 D16 3.11418 0.00001 0.00000 -0.00423 -0.00423 3.10995 D17 -0.92265 0.00000 0.00000 -0.00382 -0.00382 -0.92647 D18 1.11599 0.00001 0.00000 -0.00435 -0.00435 1.11164 D19 1.00018 0.00002 0.00000 -0.00455 -0.00455 0.99563 D20 -3.03666 0.00001 0.00000 -0.00414 -0.00413 -3.04079 D21 -0.99802 0.00002 0.00000 -0.00466 -0.00466 -1.00268 D22 -1.12425 0.00005 0.00000 -0.00359 -0.00359 -1.12784 D23 1.12210 0.00005 0.00000 -0.00318 -0.00318 1.11892 D24 -3.12244 0.00006 0.00000 -0.00371 -0.00371 -3.12615 D25 2.89191 0.00001 0.00000 0.00070 0.00070 2.89261 D26 -0.00133 0.00000 0.00000 0.00072 0.00072 -0.00061 D27 -0.00052 -0.00001 0.00000 0.00060 0.00060 0.00008 D28 -2.89376 -0.00001 0.00000 0.00062 0.00062 -2.89314 D29 2.98841 -0.00001 0.00000 -0.00195 -0.00194 2.98647 D30 -0.58254 0.00002 0.00000 0.00246 0.00246 -0.58008 D31 1.15337 0.00002 0.00000 -0.00153 -0.00153 1.15184 D32 0.09613 -0.00001 0.00000 -0.00196 -0.00195 0.09418 D33 2.80837 0.00002 0.00000 0.00245 0.00245 2.81082 D34 -1.73891 0.00001 0.00000 -0.00154 -0.00154 -1.74045 D35 2.73227 -0.00003 0.00000 -0.00849 -0.00850 2.72377 D36 -1.55150 0.00002 0.00000 -0.00832 -0.00832 -1.55982 D37 0.55767 -0.00003 0.00000 -0.00895 -0.00895 0.54872 D38 -0.82615 -0.00001 0.00000 -0.00429 -0.00429 -0.83044 D39 1.17328 0.00004 0.00000 -0.00412 -0.00412 1.16916 D40 -3.00074 -0.00002 0.00000 -0.00475 -0.00475 -3.00549 D41 0.96524 0.00001 0.00000 -0.00404 -0.00404 0.96120 D42 2.96466 0.00006 0.00000 -0.00387 -0.00387 2.96079 D43 -1.20936 0.00000 0.00000 -0.00450 -0.00450 -1.21386 D44 3.04428 -0.00002 0.00000 -0.00527 -0.00527 3.03901 D45 -0.99253 0.00001 0.00000 -0.00471 -0.00471 -0.99724 D46 1.00615 -0.00005 0.00000 -0.00542 -0.00542 1.00073 D47 0.92978 0.00000 0.00000 -0.00490 -0.00490 0.92487 D48 -3.10703 0.00002 0.00000 -0.00435 -0.00434 -3.11138 D49 -1.10835 -0.00003 0.00000 -0.00505 -0.00505 -1.11341 D50 -1.11553 -0.00005 0.00000 -0.00504 -0.00504 -1.12057 D51 1.13085 -0.00003 0.00000 -0.00449 -0.00448 1.12636 D52 3.12953 -0.00008 0.00000 -0.00519 -0.00520 3.12433 D53 -0.00907 0.00002 0.00000 0.01122 0.01122 0.00215 D54 -2.10719 0.00001 0.00000 0.01216 0.01216 -2.09503 D55 2.15769 0.00003 0.00000 0.01180 0.01180 2.16949 D56 -2.17612 -0.00002 0.00000 0.01091 0.01091 -2.16521 D57 2.00894 -0.00002 0.00000 0.01185 0.01185 2.02079 D58 -0.00937 0.00000 0.00000 0.01149 0.01149 0.00212 D59 2.08824 0.00000 0.00000 0.01131 0.01131 2.09955 D60 -0.00988 0.00000 0.00000 0.01224 0.01224 0.00237 D61 -2.02819 0.00002 0.00000 0.01188 0.01188 -2.01630 D62 -0.00451 0.00000 0.00000 0.00550 0.00550 0.00099 D63 -1.77488 0.00002 0.00000 0.00115 0.00115 -1.77373 D64 1.91434 0.00003 0.00000 0.00508 0.00508 1.91942 D65 1.77032 -0.00002 0.00000 0.00168 0.00167 1.77200 D66 -0.00005 0.00000 0.00000 -0.00268 -0.00268 -0.00272 D67 -2.59401 0.00001 0.00000 0.00126 0.00125 -2.59276 D68 -1.92225 -0.00002 0.00000 0.00519 0.00518 -1.91707 D69 2.59056 0.00000 0.00000 0.00083 0.00083 2.59139 D70 -0.00340 0.00001 0.00000 0.00477 0.00476 0.00136 D71 -2.15562 -0.00003 0.00000 -0.00315 -0.00315 -2.15877 D72 2.47558 -0.00003 0.00000 -0.00097 -0.00097 2.47461 D73 -0.18153 -0.00004 0.00000 -0.00449 -0.00449 -0.18602 D74 2.16032 -0.00003 0.00000 -0.00202 -0.00203 2.15829 D75 0.18716 -0.00004 0.00000 -0.00336 -0.00336 0.18380 D76 -2.47306 -0.00003 0.00000 0.00007 0.00007 -2.47299 D77 0.29572 0.00002 0.00000 0.00247 0.00248 0.29820 D78 2.37066 0.00000 0.00000 0.00234 0.00234 2.37300 D79 -1.78886 -0.00004 0.00000 0.00225 0.00225 -1.78661 D80 -0.29797 0.00003 0.00000 0.00065 0.00065 -0.29733 D81 -2.37215 -0.00002 0.00000 -0.00020 -0.00020 -2.37234 D82 1.78738 -0.00009 0.00000 -0.00030 -0.00030 1.78707 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.020154 0.001800 NO RMS Displacement 0.004422 0.001200 NO Predicted change in Energy=-2.637487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106353 -1.365244 0.358834 2 1 0 0.968854 -2.444214 0.306996 3 6 0 0.783811 -0.703818 1.529630 4 1 0 0.316210 -1.242657 2.349834 5 6 0 0.784581 0.707650 1.528646 6 1 0 0.317605 1.248052 2.348195 7 6 0 1.108455 1.367555 0.357521 8 1 0 0.970991 2.446435 0.303947 9 6 0 2.115761 0.778863 -0.608216 10 1 0 1.944117 1.170630 -1.619833 11 1 0 3.113238 1.140211 -0.322401 12 6 0 2.115782 -0.778841 -0.606262 13 1 0 3.112518 -1.139567 -0.317201 14 1 0 1.946283 -1.172980 -1.617305 15 6 0 -0.717097 0.690681 -0.873093 16 1 0 -0.388504 1.345458 -1.668472 17 6 0 -0.715328 -0.692675 -0.871850 18 1 0 -0.386893 -1.347015 -1.667759 19 8 0 -1.781589 1.142474 -0.097156 20 8 0 -1.780161 -1.145753 -0.096224 21 6 0 -2.578281 -0.001790 0.173509 22 1 0 -2.874022 -0.001695 1.226382 23 1 0 -3.468862 -0.002133 -0.479771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088930 0.000000 3 C 1.382853 2.134960 0.000000 4 H 2.145562 2.458226 1.087076 0.000000 5 C 2.401851 3.385356 1.411468 2.167353 0.000000 6 H 3.377721 4.268893 2.167301 2.490710 1.087089 7 C 2.732800 3.814659 2.402045 3.377894 1.382716 8 H 3.814477 4.890651 3.385474 4.268934 2.134950 9 C 2.559549 3.541361 2.922811 4.009363 2.518590 10 H 3.323798 4.210809 3.844344 4.922631 3.387003 11 H 3.281611 4.224053 3.500956 4.543376 3.006015 12 C 1.514670 2.218772 2.518295 3.491718 2.922257 13 H 2.129003 2.585928 3.003921 3.865624 3.498379 14 H 2.155823 2.504863 3.387425 4.289544 3.844909 15 C 3.011552 3.750015 3.157599 3.897792 2.832610 16 H 3.700334 4.484028 3.975136 4.831329 3.464749 17 C 2.299012 2.700748 2.831015 3.427215 3.158008 18 H 2.517378 2.634683 3.465190 4.079988 3.976305 19 O 3.851855 4.537908 3.554786 4.009660 3.068800 20 O 2.930396 3.066867 3.068006 3.222943 3.557135 21 C 3.933177 4.308761 3.692637 3.828083 3.694393 22 H 4.295962 4.645306 3.736934 3.602737 3.738972 23 H 4.847053 5.126021 4.755553 4.885933 4.757027 6 7 8 9 10 6 H 0.000000 7 C 2.145346 0.000000 8 H 2.458046 1.088921 0.000000 9 C 3.491973 1.514553 2.218859 0.000000 10 H 4.289147 2.155699 2.505110 1.098322 0.000000 11 H 3.867723 2.129116 2.586070 1.098737 1.746739 12 C 4.008810 2.559414 3.541389 1.557706 2.203913 13 H 4.540551 3.279813 4.222721 2.181419 2.898106 14 H 4.923330 3.325088 4.212193 2.203787 2.343613 15 C 3.428990 2.303304 2.705131 2.846581 2.805357 16 H 4.079423 2.519131 2.636439 2.777861 2.339669 17 C 3.898982 3.013649 3.752356 3.201561 3.332271 18 H 4.833071 3.702257 4.485725 3.450401 3.431390 19 O 3.224516 2.934237 3.072116 3.947497 4.024950 20 O 4.013242 3.855737 4.542333 4.375443 4.642980 21 C 3.831125 3.937129 4.313716 4.822297 5.004271 22 H 3.606496 4.299987 4.650629 5.373356 5.717494 23 H 4.888526 4.850663 5.130496 5.640432 5.654685 11 12 13 14 15 11 H 0.000000 12 C 2.181343 0.000000 13 H 2.279783 1.098709 0.000000 14 H 2.896448 1.098309 1.746852 0.000000 15 C 3.895742 3.202483 4.280745 3.334767 0.000000 16 H 3.757157 3.451432 4.500937 3.434585 1.081357 17 C 4.280103 2.844845 3.893553 2.805453 1.383357 18 H 4.499688 2.777224 3.756716 2.340201 2.211952 19 O 4.900008 4.374945 5.404481 4.644266 1.392602 20 O 5.405751 3.946281 4.897671 4.025023 2.259673 21 C 5.826103 4.821419 5.824133 5.005035 2.244749 22 H 6.288875 5.372214 6.286180 5.717849 3.088609 23 H 6.682347 5.639816 6.680925 5.655852 2.864770 16 17 18 19 20 16 H 0.000000 17 C 2.212556 0.000000 18 H 2.692473 1.081435 0.000000 19 O 2.109721 2.259388 3.257227 0.000000 20 O 3.258037 1.393107 2.109840 2.288228 0.000000 21 C 3.162767 2.245148 3.162606 1.420323 1.420705 22 H 4.046331 3.088687 4.046201 2.062592 2.062688 23 H 3.566177 2.865750 3.566309 2.074466 2.075256 21 22 23 21 C 0.000000 22 H 1.093620 0.000000 23 H 1.104495 1.806873 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100350 -1.366056 0.288376 2 1 0 0.960343 -2.444911 0.241049 3 6 0 0.812456 -0.703786 1.467697 4 1 0 0.368239 -1.241791 2.301337 5 6 0 0.814592 0.707680 1.466021 6 1 0 0.372047 1.248915 2.298476 7 6 0 1.105113 1.366738 0.285707 8 1 0 0.967223 2.445732 0.235618 9 6 0 2.083486 0.776609 -0.708478 10 1 0 1.883045 1.168096 -1.714893 11 1 0 3.089168 1.137084 -0.451801 12 6 0 2.082024 -0.781094 -0.705787 13 1 0 3.086347 -1.142689 -0.445501 14 1 0 1.882967 -1.175514 -1.711317 15 6 0 -0.755933 0.691145 -0.891277 16 1 0 -0.449833 1.345238 -1.696136 17 6 0 -0.755496 -0.692211 -0.889429 18 1 0 -0.450862 -1.347234 -1.694192 19 8 0 -1.797093 1.144349 -0.085094 20 8 0 -1.797899 -1.143877 -0.083117 21 6 0 -2.586754 0.001005 0.209041 22 1 0 -2.851921 0.001864 1.270026 23 1 0 -3.495856 0.001262 -0.418210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531154 0.9990596 0.9274837 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 649.1357188584 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002321 0.000131 0.000793 Ang= 0.28 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) = -500.490586174 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 0.000042276 -0.000004590 0.000014106 2 1 -0.000010831 0.000001499 0.000001261 3 6 -0.000016251 0.000013468 -0.000019784 4 1 0.000002549 0.000002373 0.000000972 5 6 -0.000003059 -0.000003788 -0.000014404 6 1 0.000004616 0.000001224 0.000001809 7 6 -0.000041424 -0.000010836 0.000005486 8 1 0.000013596 0.000001793 0.000010300 9 6 0.000018068 -0.000021622 0.000002202 10 1 -0.000003722 -0.000003559 -0.000006044 11 1 -0.000001028 0.000000153 -0.000001847 12 6 -0.000003707 0.000014493 -0.000008257 13 1 0.000005831 0.000006206 -0.000003373 14 1 0.000000544 -0.000000923 -0.000004737 15 6 0.000019793 -0.000042002 0.000043820 16 1 -0.000010201 -0.000005120 -0.000006454 17 6 -0.000120099 -0.000054689 0.000000411 18 1 0.000012800 -0.000000533 0.000011439 19 8 0.000079241 0.000180690 0.000052152 20 8 0.000039462 0.000119355 -0.000022005 21 6 -0.000026408 -0.000154251 -0.000055317 22 1 0.000013623 0.000017009 -0.000004870 23 1 -0.000015671 -0.000056350 0.000003134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180690 RMS 0.000041359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129016 RMS 0.000019777 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03799 0.00031 0.00383 0.00469 0.00492 Eigenvalues --- 0.01343 0.01449 0.01493 0.01616 0.02306 Eigenvalues --- 0.02413 0.02524 0.02772 0.03133 0.03431 Eigenvalues --- 0.03629 0.04081 0.04353 0.04672 0.05123 Eigenvalues --- 0.05204 0.05464 0.06668 0.07206 0.07473 Eigenvalues --- 0.07511 0.07959 0.08545 0.09120 0.09484 Eigenvalues --- 0.10289 0.10361 0.10665 0.11271 0.11804 Eigenvalues --- 0.11869 0.12684 0.14572 0.18655 0.18934 Eigenvalues --- 0.24220 0.25390 0.25829 0.25893 0.28592 Eigenvalues --- 0.29544 0.29897 0.30406 0.31519 0.31891 Eigenvalues --- 0.31916 0.32788 0.34001 0.35271 0.35272 Eigenvalues --- 0.35974 0.36065 0.37814 0.38796 0.39235 Eigenvalues --- 0.41535 0.41578 0.43849 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 -0.56701 -0.56281 0.17354 -0.16723 -0.15829 D76 R18 D30 D4 D65 1 0.15397 0.12156 -0.11755 0.11519 0.11372 RFO step: Lambda0=4.054561756D-10 Lambda=-6.75992520D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075915 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R2 2.61321 0.00000 0.00000 -0.00015 -0.00015 2.61306 R3 2.86231 0.00000 0.00000 -0.00008 -0.00008 2.86223 R4 4.34450 0.00001 0.00000 0.00337 0.00337 4.34787 R5 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.66729 -0.00001 0.00000 -0.00005 -0.00005 2.66724 R7 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R8 2.61295 -0.00002 0.00000 0.00009 0.00009 2.61304 R9 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R10 2.86209 0.00002 0.00000 0.00014 0.00014 2.86223 R11 4.35261 -0.00001 0.00000 -0.00342 -0.00342 4.34920 R12 2.07553 0.00000 0.00000 0.00002 0.00002 2.07555 R13 2.07631 0.00000 0.00000 -0.00003 -0.00003 2.07628 R14 2.94364 -0.00002 0.00000 -0.00006 -0.00006 2.94358 R15 2.07626 0.00000 0.00000 0.00003 0.00003 2.07629 R16 2.07550 0.00000 0.00000 0.00000 0.00000 2.07551 R17 2.04347 0.00000 0.00000 0.00008 0.00008 2.04354 R18 2.61417 0.00001 0.00000 0.00005 0.00005 2.61422 R19 2.63164 0.00002 0.00000 0.00039 0.00039 2.63202 R20 2.04362 0.00000 0.00000 -0.00006 -0.00006 2.04355 R21 2.63259 -0.00010 0.00000 -0.00053 -0.00053 2.63206 R22 2.68402 0.00013 0.00000 0.00059 0.00059 2.68461 R23 2.68474 -0.00009 0.00000 -0.00041 -0.00041 2.68434 R24 2.06664 -0.00001 0.00000 -0.00007 -0.00007 2.06657 R25 2.08719 0.00001 0.00000 0.00003 0.00003 2.08723 A1 2.07691 0.00000 0.00000 0.00008 0.00008 2.07699 A2 2.02353 0.00000 0.00000 0.00022 0.00022 2.02375 A3 1.73588 0.00000 0.00000 0.00003 0.00003 1.73591 A4 2.10566 0.00000 0.00000 0.00017 0.00017 2.10583 A5 1.69963 -0.00001 0.00000 -0.00082 -0.00082 1.69881 A6 1.64459 0.00001 0.00000 -0.00031 -0.00031 1.64428 A7 2.09676 0.00000 0.00000 -0.00001 -0.00001 2.09675 A8 2.06870 0.00001 0.00000 0.00016 0.00016 2.06887 A9 2.09029 -0.00001 0.00000 -0.00003 -0.00003 2.09025 A10 2.09018 0.00000 0.00000 0.00006 0.00006 2.09025 A11 2.06914 0.00000 0.00000 -0.00016 -0.00016 2.06898 A12 2.09659 0.00000 0.00000 0.00003 0.00003 2.09662 A13 2.07711 0.00000 0.00000 -0.00018 -0.00018 2.07693 A14 2.10638 0.00000 0.00000 -0.00007 -0.00007 2.10631 A15 1.69776 -0.00001 0.00000 0.00065 0.00065 1.69841 A16 2.02383 0.00000 0.00000 -0.00024 -0.00024 2.02359 A17 1.73637 0.00000 0.00000 0.00014 0.00014 1.73652 A18 1.64309 0.00001 0.00000 0.00037 0.00037 1.64346 A19 1.92273 0.00000 0.00000 -0.00010 -0.00010 1.92264 A20 1.88608 0.00000 0.00000 0.00002 0.00002 1.88611 A21 1.96915 0.00001 0.00000 0.00000 0.00000 1.96914 A22 1.83813 0.00000 0.00000 0.00004 0.00004 1.83817 A23 1.93676 0.00000 0.00000 -0.00007 -0.00007 1.93670 A24 1.90555 0.00000 0.00000 0.00011 0.00011 1.90566 A25 1.96919 -0.00001 0.00000 -0.00001 -0.00001 1.96918 A26 1.88582 0.00001 0.00000 0.00001 0.00001 1.88584 A27 1.92278 0.00000 0.00000 0.00006 0.00006 1.92284 A28 1.90568 0.00000 0.00000 -0.00007 -0.00007 1.90561 A29 1.93660 0.00000 0.00000 0.00006 0.00006 1.93666 A30 1.83835 0.00000 0.00000 -0.00006 -0.00006 1.83829 A31 1.54499 0.00000 0.00000 0.00073 0.00073 1.54572 A32 1.86751 0.00000 0.00000 0.00067 0.00067 1.86818 A33 1.78524 -0.00001 0.00000 0.00017 0.00017 1.78542 A34 2.22155 -0.00001 0.00000 -0.00064 -0.00064 2.22091 A35 2.03271 -0.00001 0.00000 -0.00020 -0.00020 2.03251 A36 1.90170 0.00002 0.00000 -0.00003 -0.00003 1.90167 A37 1.86925 -0.00001 0.00000 -0.00070 -0.00070 1.86855 A38 1.54711 0.00000 0.00000 -0.00090 -0.00089 1.54622 A39 1.78490 0.00000 0.00000 -0.00020 -0.00020 1.78471 A40 2.22030 0.00001 0.00000 0.00052 0.00052 2.22082 A41 1.90155 0.00000 0.00000 0.00006 0.00006 1.90161 A42 2.03210 0.00000 0.00000 0.00042 0.00042 2.03252 A43 1.84791 -0.00008 0.00000 -0.00055 -0.00055 1.84736 A44 1.84754 0.00004 0.00000 -0.00006 -0.00006 1.84749 A45 1.87278 0.00001 0.00000 -0.00005 -0.00005 1.87273 A46 1.91249 -0.00004 0.00000 -0.00038 -0.00038 1.91211 A47 1.91752 0.00006 0.00000 0.00046 0.00046 1.91798 A48 1.91216 0.00000 0.00000 0.00009 0.00009 1.91225 A49 1.91817 -0.00004 0.00000 -0.00027 -0.00027 1.91790 A50 1.92985 0.00000 0.00000 0.00014 0.00014 1.92998 D1 -0.09615 0.00001 0.00000 0.00099 0.00099 -0.09516 D2 -2.98773 0.00000 0.00000 0.00044 0.00044 -2.98729 D3 -2.80951 0.00000 0.00000 -0.00029 -0.00029 -2.80981 D4 0.58209 0.00000 0.00000 -0.00084 -0.00084 0.58126 D5 1.73898 -0.00001 0.00000 0.00055 0.00055 1.73953 D6 -1.15260 -0.00001 0.00000 0.00000 0.00000 -1.15260 D7 3.00488 0.00000 0.00000 -0.00099 -0.00099 3.00389 D8 -1.16976 0.00000 0.00000 -0.00108 -0.00108 -1.17084 D9 0.82998 0.00000 0.00000 -0.00111 -0.00111 0.82886 D10 -0.55248 0.00001 0.00000 0.00022 0.00022 -0.55226 D11 1.55607 0.00000 0.00000 0.00013 0.00013 1.55620 D12 -2.72739 0.00001 0.00000 0.00010 0.00010 -2.72729 D13 1.21309 0.00000 0.00000 -0.00091 -0.00091 1.21218 D14 -2.96155 -0.00001 0.00000 -0.00100 -0.00100 -2.96255 D15 -0.96182 0.00000 0.00000 -0.00103 -0.00103 -0.96285 D16 3.10995 -0.00001 0.00000 -0.00014 -0.00014 3.10981 D17 -0.92647 0.00000 0.00000 -0.00006 -0.00006 -0.92653 D18 1.11164 0.00000 0.00000 0.00015 0.00015 1.11179 D19 0.99563 0.00000 0.00000 0.00000 0.00000 0.99563 D20 -3.04079 0.00000 0.00000 0.00007 0.00007 -3.04072 D21 -1.00268 0.00000 0.00000 0.00028 0.00028 -1.00240 D22 -1.12784 0.00000 0.00000 0.00002 0.00002 -1.12782 D23 1.11892 0.00000 0.00000 0.00010 0.00010 1.11902 D24 -3.12615 0.00000 0.00000 0.00031 0.00031 -3.12584 D25 2.89261 0.00001 0.00000 0.00080 0.00080 2.89341 D26 -0.00061 0.00000 0.00000 0.00109 0.00109 0.00048 D27 0.00008 0.00000 0.00000 0.00025 0.00025 0.00033 D28 -2.89314 0.00000 0.00000 0.00055 0.00055 -2.89260 D29 2.98647 0.00001 0.00000 0.00066 0.00066 2.98713 D30 -0.58008 0.00000 0.00000 -0.00068 -0.00068 -0.58076 D31 1.15184 0.00001 0.00000 0.00015 0.00015 1.15199 D32 0.09418 0.00000 0.00000 0.00095 0.00095 0.09513 D33 2.81082 0.00000 0.00000 -0.00039 -0.00039 2.81042 D34 -1.74045 0.00000 0.00000 0.00044 0.00044 -1.74001 D35 2.72377 0.00000 0.00000 -0.00009 -0.00009 2.72368 D36 -1.55982 0.00000 0.00000 -0.00008 -0.00008 -1.55990 D37 0.54872 0.00000 0.00000 0.00007 0.00007 0.54879 D38 -0.83044 -0.00001 0.00000 -0.00139 -0.00139 -0.83183 D39 1.16916 -0.00001 0.00000 -0.00138 -0.00138 1.16778 D40 -3.00549 -0.00001 0.00000 -0.00123 -0.00123 -3.00672 D41 0.96120 0.00000 0.00000 -0.00108 -0.00108 0.96012 D42 2.96079 0.00000 0.00000 -0.00107 -0.00107 2.95972 D43 -1.21386 0.00000 0.00000 -0.00091 -0.00092 -1.21477 D44 3.03901 0.00000 0.00000 0.00019 0.00019 3.03920 D45 -0.99724 -0.00001 0.00000 -0.00009 -0.00009 -0.99732 D46 1.00073 0.00001 0.00000 0.00021 0.00021 1.00094 D47 0.92487 0.00000 0.00000 0.00016 0.00016 0.92503 D48 -3.11138 -0.00001 0.00000 -0.00011 -0.00011 -3.11149 D49 -1.11341 0.00001 0.00000 0.00018 0.00018 -1.11323 D50 -1.12057 0.00000 0.00000 0.00030 0.00030 -1.12028 D51 1.12636 -0.00001 0.00000 0.00002 0.00002 1.12639 D52 3.12433 0.00001 0.00000 0.00032 0.00032 3.12465 D53 0.00215 0.00000 0.00000 0.00014 0.00014 0.00229 D54 -2.09503 0.00000 0.00000 0.00018 0.00018 -2.09485 D55 2.16949 0.00000 0.00000 0.00026 0.00026 2.16974 D56 -2.16521 0.00000 0.00000 0.00032 0.00032 -2.16490 D57 2.02079 0.00000 0.00000 0.00036 0.00036 2.02115 D58 0.00212 0.00000 0.00000 0.00044 0.00044 0.00256 D59 2.09955 0.00000 0.00000 0.00024 0.00024 2.09979 D60 0.00237 0.00000 0.00000 0.00028 0.00028 0.00265 D61 -2.01630 0.00000 0.00000 0.00036 0.00036 -2.01594 D62 0.00099 0.00000 0.00000 0.00001 0.00001 0.00100 D63 -1.77373 0.00001 0.00000 0.00155 0.00155 -1.77218 D64 1.91942 -0.00001 0.00000 -0.00052 -0.00052 1.91890 D65 1.77200 0.00000 0.00000 0.00125 0.00125 1.77324 D66 -0.00272 0.00001 0.00000 0.00279 0.00279 0.00006 D67 -2.59276 0.00000 0.00000 0.00071 0.00071 -2.59204 D68 -1.91707 0.00000 0.00000 -0.00049 -0.00049 -1.91757 D69 2.59139 0.00001 0.00000 0.00105 0.00105 2.59244 D70 0.00136 0.00000 0.00000 -0.00103 -0.00103 0.00033 D71 -2.15877 0.00000 0.00000 -0.00102 -0.00102 -2.15979 D72 2.47461 0.00000 0.00000 -0.00189 -0.00190 2.47271 D73 -0.18602 0.00000 0.00000 -0.00020 -0.00020 -0.18622 D74 2.15829 0.00002 0.00000 0.00107 0.00107 2.15936 D75 0.18380 0.00003 0.00000 0.00192 0.00192 0.18572 D76 -2.47299 0.00001 0.00000 0.00005 0.00005 -2.47294 D77 0.29820 0.00001 0.00000 0.00138 0.00138 0.29959 D78 2.37300 0.00000 0.00000 0.00126 0.00126 2.37426 D79 -1.78661 0.00002 0.00000 0.00148 0.00148 -1.78514 D80 -0.29733 -0.00003 0.00000 -0.00207 -0.00207 -0.29940 D81 -2.37234 0.00000 0.00000 -0.00164 -0.00164 -2.37399 D82 1.78707 0.00003 0.00000 -0.00170 -0.00170 1.78537 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003214 0.001800 NO RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-3.378042D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107389 -1.365746 0.359269 2 1 0 0.969720 -2.444685 0.307348 3 6 0 0.784263 -0.704198 1.529738 4 1 0 0.316861 -1.243084 2.350031 5 6 0 0.784746 0.707242 1.528719 6 1 0 0.317985 1.247625 2.348393 7 6 0 1.107744 1.367011 0.357222 8 1 0 0.970594 2.445954 0.303939 9 6 0 2.115219 0.778627 -0.608645 10 1 0 1.942845 1.169868 -1.620354 11 1 0 3.112514 1.140842 -0.323354 12 6 0 2.116270 -0.779046 -0.606152 13 1 0 3.113314 -1.138946 -0.317058 14 1 0 1.947012 -1.173711 -1.617033 15 6 0 -0.716756 0.691203 -0.872158 16 1 0 -0.388721 1.345729 -1.668028 17 6 0 -0.715925 -0.692180 -0.871784 18 1 0 -0.387032 -1.346669 -1.667335 19 8 0 -1.781313 1.143256 -0.096092 20 8 0 -1.780234 -1.145012 -0.095800 21 6 0 -2.578648 -0.001310 0.173043 22 1 0 -2.875685 -0.001249 1.225512 23 1 0 -3.468343 -0.001893 -0.481472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088924 0.000000 3 C 1.382771 2.134930 0.000000 4 H 2.145487 2.458175 1.087080 0.000000 5 C 2.401872 3.385351 1.411441 2.167312 0.000000 6 H 3.377793 4.268931 2.167308 2.490709 1.087081 7 C 2.732758 3.814520 2.401946 3.377777 1.382761 8 H 3.814556 4.890640 3.385375 4.268825 2.134888 9 C 2.559476 3.541320 2.922824 4.009385 2.518646 10 H 3.323587 4.210463 3.844154 4.922410 3.387016 11 H 3.281689 4.224376 3.501268 4.543761 3.006108 12 C 1.514628 2.218876 2.518308 3.491737 2.922274 13 H 2.128989 2.586471 3.004022 3.865794 3.498219 14 H 2.155832 2.504738 3.387417 4.289499 3.845075 15 C 3.012467 3.750897 3.157421 3.897734 2.831779 16 H 3.701402 4.484942 3.975399 4.831624 3.464661 17 C 2.300795 2.702411 2.831611 3.427862 3.157976 18 H 2.518091 2.635486 3.464964 4.079881 3.975723 19 O 3.853186 4.539191 3.555079 4.010046 3.068350 20 O 2.931583 3.068212 3.068116 3.223278 3.556547 21 C 3.934874 4.310340 3.693757 3.829523 3.694904 22 H 4.298500 4.647638 3.739239 3.605418 3.740674 23 H 4.848120 5.126975 4.756349 4.887303 4.757363 6 7 8 9 10 6 H 0.000000 7 C 2.145399 0.000000 8 H 2.457984 1.088930 0.000000 9 C 3.492003 1.514629 2.218773 0.000000 10 H 4.289192 2.155705 2.505309 1.098334 0.000000 11 H 3.867690 2.129187 2.585466 1.098721 1.746762 12 C 4.008811 2.559448 3.541394 1.557676 2.203848 13 H 4.540288 3.279754 4.222369 2.181354 2.898137 14 H 4.923535 3.325255 4.212541 2.203807 2.343585 15 C 3.428154 2.301497 2.703610 2.845552 2.803996 16 H 4.079301 2.518233 2.635695 2.777339 2.338675 17 C 3.898892 3.012721 3.751608 3.201233 3.331162 18 H 4.832544 3.700979 4.484760 3.449489 3.429796 19 O 3.223887 2.932952 3.070837 3.946977 4.024107 20 O 4.012644 3.854336 4.541133 4.374695 4.641579 21 C 3.831771 3.936459 4.313161 4.822004 5.003182 22 H 3.608334 4.300438 4.651018 5.374148 5.717403 23 H 4.889346 4.849523 5.129619 5.639287 5.652525 11 12 13 14 15 11 H 0.000000 12 C 2.181387 0.000000 13 H 2.279797 1.098727 0.000000 14 H 2.896404 1.098311 1.746826 0.000000 15 C 3.894441 3.202878 4.281007 3.335926 0.000000 16 H 3.756165 3.452134 4.501442 3.435960 1.081397 17 C 4.279917 2.845951 3.894919 2.806867 1.383383 18 H 4.498980 2.777558 3.757502 2.340985 2.212227 19 O 4.899101 4.375678 5.405057 4.645643 1.392807 20 O 5.405173 3.946788 4.898552 4.025834 2.259514 21 C 5.825826 4.822268 5.825191 5.006046 2.244696 22 H 6.289824 5.373972 6.288242 5.719540 3.088800 23 H 6.681207 5.639807 6.681178 5.655858 2.864306 16 17 18 19 20 16 H 0.000000 17 C 2.212270 0.000000 18 H 2.692399 1.081401 0.000000 19 O 2.109808 2.259552 3.257691 0.000000 20 O 3.257606 1.392825 2.109834 2.288267 0.000000 21 C 3.162252 2.244705 3.162303 1.420637 1.420491 22 H 4.046222 3.088786 4.046247 2.062566 2.062540 23 H 3.564838 2.864375 3.564993 2.075079 2.074891 21 22 23 21 C 0.000000 22 H 1.093582 0.000000 23 H 1.104513 1.806942 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102087 -1.366271 0.287597 2 1 0 0.962495 -2.445132 0.239334 3 6 0 0.813187 -0.704965 1.467116 4 1 0 0.369425 -1.243914 2.300393 5 6 0 0.814269 0.706475 1.466526 6 1 0 0.371611 1.246794 2.299505 7 6 0 1.103601 1.366486 0.286398 8 1 0 0.965451 2.445507 0.237436 9 6 0 2.082505 0.777978 -0.708341 10 1 0 1.881165 1.169624 -1.714528 11 1 0 3.087783 1.139664 -0.451851 12 6 0 2.082933 -0.779697 -0.706369 13 1 0 3.087748 -1.140126 -0.446297 14 1 0 1.884381 -1.173957 -1.712064 15 6 0 -0.755937 0.691876 -0.890000 16 1 0 -0.450727 1.346519 -1.694804 17 6 0 -0.755712 -0.691507 -0.890085 18 1 0 -0.450220 -1.345880 -1.695006 19 8 0 -1.797440 1.144140 -0.083377 20 8 0 -1.797374 -1.144127 -0.083835 21 6 0 -2.587181 -0.000165 0.208309 22 1 0 -2.853705 -0.000318 1.268916 23 1 0 -3.495405 -0.000146 -0.420244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532384 0.9990174 0.9274221 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 649.1349600235 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000433 -0.000019 -0.000219 Ang= -0.06 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) = -500.490586474 A.U. after 8 cycles NFock= 8 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 -0.000000098 -0.000009561 0.000000260 2 1 0.000006498 -0.000000869 0.000004206 3 6 -0.000001300 -0.000001732 0.000000365 4 1 0.000001173 -0.000000038 -0.000000604 5 6 -0.000004781 0.000001252 -0.000004688 6 1 -0.000000150 -0.000000386 -0.000000643 7 6 0.000010502 0.000010856 0.000003808 8 1 -0.000005986 -0.000000476 -0.000002277 9 6 -0.000006896 -0.000005899 -0.000005525 10 1 0.000003340 -0.000000753 -0.000000965 11 1 0.000000409 -0.000003976 0.000003513 12 6 0.000003411 0.000006896 -0.000001955 13 1 0.000000311 0.000000153 -0.000003549 14 1 -0.000005531 0.000003701 -0.000001348 15 6 -0.000012787 0.000008866 -0.000022056 16 1 0.000005858 -0.000000267 0.000003431 17 6 0.000005010 0.000022357 -0.000003727 18 1 -0.000004035 0.000000998 -0.000001824 19 8 0.000003270 -0.000055396 0.000010128 20 8 0.000004737 -0.000022198 0.000023315 21 6 0.000001218 0.000035613 -0.000002905 22 1 -0.000005292 -0.000002318 0.000002586 23 1 0.000001118 0.000013178 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055396 RMS 0.000010655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032369 RMS 0.000005199 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03773 0.00063 0.00236 0.00450 0.00525 Eigenvalues --- 0.01343 0.01453 0.01494 0.01615 0.02306 Eigenvalues --- 0.02410 0.02525 0.02741 0.03129 0.03432 Eigenvalues --- 0.03629 0.04081 0.04352 0.04673 0.05095 Eigenvalues --- 0.05204 0.05464 0.06448 0.07206 0.07463 Eigenvalues --- 0.07511 0.07964 0.08545 0.09089 0.09477 Eigenvalues --- 0.10325 0.10376 0.10665 0.11339 0.11805 Eigenvalues --- 0.11870 0.12687 0.14572 0.18663 0.18930 Eigenvalues --- 0.24399 0.25387 0.25818 0.25894 0.28586 Eigenvalues --- 0.29556 0.29898 0.30406 0.31519 0.31874 Eigenvalues --- 0.31916 0.32791 0.34002 0.35271 0.35272 Eigenvalues --- 0.35974 0.36065 0.37851 0.38796 0.39252 Eigenvalues --- 0.41535 0.41568 0.43848 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D76 1 -0.56813 -0.56145 0.17164 -0.17039 0.15577 D72 R18 D4 D30 D63 1 -0.15494 0.12150 0.11636 -0.11541 -0.11487 RFO step: Lambda0=9.322553805D-10 Lambda=-1.50490254D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092122 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61306 0.00000 0.00000 -0.00004 -0.00004 2.61302 R3 2.86223 0.00000 0.00000 -0.00001 -0.00001 2.86222 R4 4.34787 0.00000 0.00000 0.00136 0.00136 4.34923 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66724 0.00000 0.00000 0.00000 0.00000 2.66724 R7 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R8 2.61304 0.00000 0.00000 0.00006 0.00006 2.61310 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86225 R11 4.34920 0.00000 0.00000 -0.00165 -0.00165 4.34755 R12 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R14 2.94358 0.00000 0.00000 -0.00002 -0.00002 2.94356 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07551 0.00000 0.00000 0.00002 0.00002 2.07552 R17 2.04354 0.00000 0.00000 0.00002 0.00002 2.04357 R18 2.61422 -0.00001 0.00000 0.00002 0.00002 2.61424 R19 2.63202 -0.00001 0.00000 0.00013 0.00013 2.63216 R20 2.04355 0.00000 0.00000 -0.00002 -0.00002 2.04354 R21 2.63206 0.00002 0.00000 0.00006 0.00006 2.63211 R22 2.68461 -0.00003 0.00000 -0.00030 -0.00030 2.68431 R23 2.68434 0.00002 0.00000 0.00014 0.00014 2.68447 R24 2.06657 0.00000 0.00000 0.00000 0.00000 2.06657 R25 2.08723 0.00000 0.00000 0.00001 0.00001 2.08724 A1 2.07699 0.00000 0.00000 0.00002 0.00002 2.07701 A2 2.02375 0.00000 0.00000 -0.00002 -0.00002 2.02373 A3 1.73591 0.00000 0.00000 0.00033 0.00033 1.73624 A4 2.10583 0.00000 0.00000 0.00027 0.00027 2.10610 A5 1.69881 0.00000 0.00000 -0.00047 -0.00047 1.69834 A6 1.64428 0.00000 0.00000 -0.00049 -0.00049 1.64379 A7 2.09675 0.00000 0.00000 -0.00008 -0.00008 2.09668 A8 2.06887 0.00000 0.00000 0.00011 0.00011 2.06897 A9 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09025 A10 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A11 2.06898 0.00000 0.00000 -0.00008 -0.00008 2.06890 A12 2.09662 0.00000 0.00000 0.00006 0.00006 2.09668 A13 2.07693 0.00000 0.00000 -0.00003 -0.00003 2.07690 A14 2.10631 0.00000 0.00000 -0.00029 -0.00029 2.10603 A15 1.69841 0.00000 0.00000 0.00027 0.00027 1.69868 A16 2.02359 0.00000 0.00000 0.00007 0.00007 2.02365 A17 1.73652 0.00000 0.00000 -0.00026 -0.00026 1.73625 A18 1.64346 0.00000 0.00000 0.00059 0.00059 1.64405 A19 1.92264 0.00000 0.00000 0.00011 0.00011 1.92275 A20 1.88611 0.00000 0.00000 -0.00015 -0.00015 1.88596 A21 1.96914 0.00000 0.00000 0.00002 0.00002 1.96916 A22 1.83817 0.00000 0.00000 0.00010 0.00010 1.83827 A23 1.93670 0.00000 0.00000 -0.00004 -0.00004 1.93666 A24 1.90566 0.00000 0.00000 -0.00004 -0.00004 1.90562 A25 1.96918 0.00000 0.00000 0.00002 0.00002 1.96919 A26 1.88584 0.00000 0.00000 0.00013 0.00013 1.88597 A27 1.92284 0.00000 0.00000 -0.00010 -0.00010 1.92274 A28 1.90561 0.00000 0.00000 -0.00001 -0.00001 1.90560 A29 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A30 1.83829 0.00000 0.00000 -0.00005 -0.00005 1.83824 A31 1.54572 0.00000 0.00000 0.00054 0.00054 1.54626 A32 1.86818 0.00000 0.00000 0.00036 0.00036 1.86854 A33 1.78542 0.00000 0.00000 -0.00049 -0.00049 1.78493 A34 2.22091 0.00000 0.00000 -0.00014 -0.00014 2.22077 A35 2.03251 0.00001 0.00000 0.00006 0.00006 2.03257 A36 1.90167 -0.00001 0.00000 -0.00018 -0.00018 1.90149 A37 1.86855 0.00000 0.00000 -0.00033 -0.00033 1.86822 A38 1.54622 0.00000 0.00000 -0.00041 -0.00041 1.54581 A39 1.78471 0.00000 0.00000 0.00010 0.00010 1.78481 A40 2.22082 0.00000 0.00000 0.00022 0.00022 2.22104 A41 1.90161 0.00000 0.00000 0.00002 0.00002 1.90163 A42 2.03252 0.00000 0.00000 0.00013 0.00013 2.03265 A43 1.84736 0.00002 0.00000 0.00001 0.00001 1.84736 A44 1.84749 -0.00001 0.00000 -0.00024 -0.00024 1.84725 A45 1.87273 -0.00001 0.00000 -0.00011 -0.00011 1.87262 A46 1.91211 0.00001 0.00000 0.00017 0.00017 1.91228 A47 1.91798 -0.00001 0.00000 -0.00008 -0.00008 1.91790 A48 1.91225 0.00000 0.00000 -0.00007 -0.00007 1.91218 A49 1.91790 0.00001 0.00000 0.00006 0.00006 1.91796 A50 1.92998 0.00000 0.00000 0.00003 0.00003 1.93001 D1 -0.09516 0.00000 0.00000 0.00025 0.00025 -0.09492 D2 -2.98729 0.00000 0.00000 0.00017 0.00017 -2.98712 D3 -2.80981 0.00000 0.00000 -0.00046 -0.00046 -2.81026 D4 0.58126 0.00000 0.00000 -0.00054 -0.00054 0.58072 D5 1.73953 0.00000 0.00000 0.00035 0.00035 1.73988 D6 -1.15260 0.00000 0.00000 0.00027 0.00027 -1.15232 D7 3.00389 0.00000 0.00000 0.00119 0.00119 3.00508 D8 -1.17084 0.00000 0.00000 0.00128 0.00128 -1.16955 D9 0.82886 0.00000 0.00000 0.00124 0.00124 0.83011 D10 -0.55226 0.00000 0.00000 0.00188 0.00188 -0.55038 D11 1.55620 0.00000 0.00000 0.00197 0.00197 1.55817 D12 -2.72729 0.00000 0.00000 0.00194 0.00194 -2.72535 D13 1.21218 0.00000 0.00000 0.00108 0.00108 1.21325 D14 -2.96255 0.00000 0.00000 0.00117 0.00117 -2.96138 D15 -0.96285 0.00000 0.00000 0.00113 0.00113 -0.96172 D16 3.10981 0.00000 0.00000 0.00075 0.00075 3.11057 D17 -0.92653 0.00000 0.00000 0.00077 0.00077 -0.92577 D18 1.11179 0.00000 0.00000 0.00081 0.00081 1.11260 D19 0.99563 0.00000 0.00000 0.00078 0.00078 0.99640 D20 -3.04072 0.00000 0.00000 0.00079 0.00079 -3.03993 D21 -1.00240 0.00000 0.00000 0.00083 0.00083 -1.00156 D22 -1.12782 0.00000 0.00000 0.00067 0.00067 -1.12714 D23 1.11902 0.00000 0.00000 0.00069 0.00069 1.11971 D24 -3.12584 0.00000 0.00000 0.00073 0.00073 -3.12511 D25 2.89341 0.00000 0.00000 -0.00027 -0.00027 2.89314 D26 0.00048 0.00000 0.00000 -0.00017 -0.00017 0.00031 D27 0.00033 0.00000 0.00000 -0.00034 -0.00034 0.00000 D28 -2.89260 0.00000 0.00000 -0.00024 -0.00024 -2.89283 D29 2.98713 0.00000 0.00000 0.00020 0.00020 2.98733 D30 -0.58076 0.00000 0.00000 -0.00044 -0.00044 -0.58121 D31 1.15199 0.00000 0.00000 0.00036 0.00036 1.15235 D32 0.09513 0.00000 0.00000 0.00032 0.00032 0.09545 D33 2.81042 0.00000 0.00000 -0.00033 -0.00033 2.81009 D34 -1.74001 0.00000 0.00000 0.00047 0.00047 -1.73954 D35 2.72368 0.00000 0.00000 0.00184 0.00184 2.72552 D36 -1.55990 0.00000 0.00000 0.00193 0.00193 -1.55797 D37 0.54879 0.00000 0.00000 0.00179 0.00179 0.55058 D38 -0.83183 0.00000 0.00000 0.00119 0.00119 -0.83063 D39 1.16778 0.00000 0.00000 0.00128 0.00128 1.16906 D40 -3.00672 0.00000 0.00000 0.00115 0.00115 -3.00557 D41 0.96012 0.00000 0.00000 0.00121 0.00121 0.96133 D42 2.95972 0.00000 0.00000 0.00130 0.00130 2.96103 D43 -1.21477 0.00000 0.00000 0.00117 0.00117 -1.21361 D44 3.03920 0.00000 0.00000 0.00059 0.00059 3.03979 D45 -0.99732 0.00000 0.00000 0.00072 0.00072 -0.99660 D46 1.00094 -0.00001 0.00000 0.00045 0.00045 1.00139 D47 0.92503 0.00000 0.00000 0.00062 0.00062 0.92565 D48 -3.11149 0.00000 0.00000 0.00075 0.00075 -3.11074 D49 -1.11323 0.00000 0.00000 0.00047 0.00047 -1.11275 D50 -1.12028 0.00000 0.00000 0.00046 0.00046 -1.11982 D51 1.12639 0.00000 0.00000 0.00059 0.00059 1.12698 D52 3.12465 -0.00001 0.00000 0.00032 0.00032 3.12497 D53 0.00229 0.00000 0.00000 -0.00233 -0.00233 -0.00003 D54 -2.09485 0.00000 0.00000 -0.00250 -0.00250 -2.09735 D55 2.16974 0.00000 0.00000 -0.00244 -0.00244 2.16730 D56 -2.16490 0.00000 0.00000 -0.00245 -0.00245 -2.16735 D57 2.02115 0.00000 0.00000 -0.00263 -0.00263 2.01852 D58 0.00256 0.00000 0.00000 -0.00257 -0.00257 -0.00001 D59 2.09979 0.00000 0.00000 -0.00252 -0.00252 2.09727 D60 0.00265 0.00000 0.00000 -0.00270 -0.00270 -0.00005 D61 -2.01594 0.00000 0.00000 -0.00264 -0.00264 -2.01858 D62 0.00100 0.00000 0.00000 -0.00089 -0.00090 0.00011 D63 -1.77218 0.00000 0.00000 -0.00018 -0.00018 -1.77236 D64 1.91890 0.00000 0.00000 -0.00092 -0.00092 1.91797 D65 1.77324 0.00000 0.00000 0.00006 0.00006 1.77331 D66 0.00006 0.00000 0.00000 0.00078 0.00078 0.00084 D67 -2.59204 0.00000 0.00000 0.00003 0.00003 -2.59201 D68 -1.91757 0.00000 0.00000 -0.00043 -0.00043 -1.91799 D69 2.59244 0.00000 0.00000 0.00029 0.00029 2.59273 D70 0.00033 0.00000 0.00000 -0.00046 -0.00046 -0.00012 D71 -2.15979 -0.00001 0.00000 -0.00061 -0.00061 -2.16041 D72 2.47271 0.00000 0.00000 -0.00099 -0.00099 2.47172 D73 -0.18622 -0.00001 0.00000 -0.00050 -0.00050 -0.18673 D74 2.15936 0.00000 0.00000 0.00087 0.00087 2.16023 D75 0.18572 0.00000 0.00000 0.00118 0.00118 0.18690 D76 -2.47294 0.00000 0.00000 0.00049 0.00049 -2.47246 D77 0.29959 0.00001 0.00000 0.00125 0.00125 0.30083 D78 2.37426 0.00000 0.00000 0.00119 0.00119 2.37546 D79 -1.78514 0.00000 0.00000 0.00129 0.00129 -1.78385 D80 -0.29940 0.00000 0.00000 -0.00149 -0.00149 -0.30089 D81 -2.37399 0.00000 0.00000 -0.00159 -0.00159 -2.37558 D82 1.78537 -0.00001 0.00000 -0.00162 -0.00162 1.78375 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004268 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-7.478056D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108253 -1.365967 0.359476 2 1 0 0.971122 -2.444984 0.307750 3 6 0 0.784840 -0.704353 1.529806 4 1 0 0.317940 -1.243426 2.350261 5 6 0 0.784388 0.707087 1.528591 6 1 0 0.317140 1.247263 2.348118 7 6 0 1.107035 1.366826 0.356943 8 1 0 0.969367 2.445696 0.303517 9 6 0 2.115425 0.778817 -0.608208 10 1 0 1.944391 1.170740 -1.619867 11 1 0 3.112452 1.140550 -0.321372 12 6 0 2.116087 -0.778845 -0.606772 13 1 0 3.113446 -1.139183 -0.319317 14 1 0 1.945375 -1.172791 -1.617697 15 6 0 -0.716480 0.690816 -0.872154 16 1 0 -0.388642 1.344797 -1.668571 17 6 0 -0.716243 -0.692578 -0.871270 18 1 0 -0.387584 -1.347687 -1.666396 19 8 0 -1.780839 1.143402 -0.096001 20 8 0 -1.780286 -1.144703 -0.094456 21 6 0 -2.578743 -0.000610 0.172967 22 1 0 -2.876890 -0.000023 1.225120 23 1 0 -3.467735 -0.001216 -0.482516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088924 0.000000 3 C 1.382751 2.134927 0.000000 4 H 2.145423 2.458096 1.087080 0.000000 5 C 2.401932 3.385391 1.411441 2.167307 0.000000 6 H 3.377800 4.268897 2.167299 2.490691 1.087076 7 C 2.732795 3.814550 2.401916 3.377782 1.382793 8 H 3.814604 4.890682 3.385358 4.268858 2.134897 9 C 2.559474 3.541370 2.922560 4.009110 2.518475 10 H 3.324426 4.211463 3.844603 4.922953 3.387236 11 H 3.280701 4.223404 3.499758 4.542056 3.005019 12 C 1.514621 2.218855 2.518478 3.491879 2.922532 13 H 2.129082 2.586094 3.005119 3.866830 3.499713 14 H 2.155761 2.504993 3.387189 4.289316 3.844602 15 C 3.012793 3.751455 3.157510 3.898112 2.831333 16 H 3.701609 4.485224 3.975637 4.832098 3.464753 17 C 2.301516 2.703371 2.831705 3.428008 3.157577 18 H 2.518337 2.635792 3.464702 4.079482 3.975369 19 O 3.853731 4.540134 3.555300 4.010738 3.067582 20 O 2.932349 3.069649 3.067899 3.223188 3.555412 21 C 3.936105 4.312154 3.694585 3.830923 3.694482 22 H 4.300757 4.650440 3.741281 3.608176 3.741263 23 H 4.848831 5.128349 4.756914 4.888665 4.756762 6 7 8 9 10 6 H 0.000000 7 C 2.145462 0.000000 8 H 2.458055 1.088929 0.000000 9 C 3.491867 1.514636 2.218824 0.000000 10 H 4.289371 2.155781 2.505113 1.098321 0.000000 11 H 3.866696 2.129087 2.585867 1.098722 1.746816 12 C 4.009077 2.559461 3.541364 1.557663 2.203797 13 H 4.541989 3.280716 4.223312 2.181337 2.897217 14 H 4.922957 3.324406 4.211545 2.203806 2.343533 15 C 3.427559 2.300626 2.702571 2.845540 2.805287 16 H 4.079391 2.517984 2.635393 2.777598 2.340023 17 C 3.898118 3.012308 3.751023 3.201960 3.333366 18 H 4.831845 3.700861 4.484599 3.450628 3.432600 19 O 3.222735 2.931706 3.069074 3.946663 4.024954 20 O 4.010843 3.853332 4.539817 4.374978 4.643422 21 C 3.830745 3.935567 4.311674 4.822131 5.004504 22 H 3.608140 4.300427 4.650224 5.375025 5.719212 23 H 4.888401 4.848170 5.127679 5.638787 5.653154 11 12 13 14 15 11 H 0.000000 12 C 2.181346 0.000000 13 H 2.279734 1.098726 0.000000 14 H 2.897253 1.098320 1.746800 0.000000 15 C 3.894399 3.202150 4.280521 3.333817 0.000000 16 H 3.756903 3.451222 4.500585 3.433435 1.081410 17 C 4.280380 2.845962 3.894950 2.805703 1.383394 18 H 4.500073 2.777544 3.757035 2.340012 2.212348 19 O 4.898480 4.375152 5.405007 4.643812 1.392878 20 O 5.404883 3.946903 4.898899 4.025122 2.259563 21 C 5.825489 4.822352 5.825780 5.004811 2.244632 22 H 6.290053 5.375148 6.290239 5.719374 3.089205 23 H 6.680453 5.639079 6.680834 5.653581 2.863586 16 17 18 19 20 16 H 0.000000 17 C 2.212218 0.000000 18 H 2.692484 1.081392 0.000000 19 O 2.109917 2.259476 3.257733 0.000000 20 O 3.257625 1.392855 2.109933 2.288105 0.000000 21 C 3.161949 2.244584 3.162128 1.420477 1.420563 22 H 4.046402 3.089156 4.046444 2.062549 2.062551 23 H 3.563606 2.863532 3.563970 2.074888 2.075003 21 22 23 21 C 0.000000 22 H 1.093580 0.000000 23 H 1.104520 1.806965 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103163 -1.366443 0.286946 2 1 0 0.964357 -2.445383 0.238177 3 6 0 0.813675 -0.705864 1.466706 4 1 0 0.370430 -1.245614 2.299740 5 6 0 0.813509 0.705577 1.466821 6 1 0 0.370135 1.245076 2.299945 7 6 0 1.102493 1.366352 0.286999 8 1 0 0.963590 2.445299 0.238559 9 6 0 2.082588 0.779048 -0.707289 10 1 0 1.882633 1.171955 -1.713246 11 1 0 3.087531 1.140311 -0.448894 12 6 0 2.082938 -0.778615 -0.707326 13 1 0 3.088067 -1.139423 -0.448996 14 1 0 1.883148 -1.171577 -1.713293 15 6 0 -0.755754 0.691861 -0.889802 16 1 0 -0.450796 1.346524 -1.694703 17 6 0 -0.755805 -0.691533 -0.890216 18 1 0 -0.450287 -1.345960 -1.695072 19 8 0 -1.797259 1.143930 -0.082951 20 8 0 -1.797181 -1.144175 -0.083558 21 6 0 -2.587361 -0.000174 0.207774 22 1 0 -2.855140 -0.000515 1.268063 23 1 0 -3.494828 0.000013 -0.421884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533794 0.9990623 0.9274447 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 649.1448017654 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000273 0.000025 -0.000102 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) = -500.490586527 A.U. after 8 cycles NFock= 8 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 -0.000007072 0.000006093 -0.000006751 2 1 0.000003420 -0.000000474 0.000003255 3 6 0.000006403 -0.000000027 0.000000402 4 1 0.000000677 0.000000846 -0.000000174 5 6 -0.000005280 -0.000001472 -0.000005855 6 1 0.000001611 0.000000480 0.000000057 7 6 0.000009446 0.000003501 0.000012874 8 1 -0.000002450 -0.000000511 -0.000003591 9 6 -0.000001592 -0.000003017 -0.000000802 10 1 -0.000000873 0.000001170 -0.000000892 11 1 -0.000000448 0.000000284 -0.000002273 12 6 0.000001290 -0.000001844 -0.000001231 13 1 -0.000000010 -0.000001030 -0.000002334 14 1 -0.000000628 0.000000132 -0.000001493 15 6 -0.000019211 -0.000015822 -0.000004260 16 1 0.000004775 0.000001276 0.000004264 17 6 -0.000010037 -0.000008249 0.000017965 18 1 -0.000007161 0.000001843 -0.000003107 19 8 0.000014638 0.000028446 0.000010934 20 8 0.000010548 0.000013062 -0.000006786 21 6 0.000001446 -0.000018131 -0.000011370 22 1 0.000004671 0.000002905 -0.000000617 23 1 -0.000004160 -0.000009463 0.000001786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028446 RMS 0.000007514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023804 RMS 0.000003512 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03765 0.00063 0.00242 0.00418 0.00502 Eigenvalues --- 0.01344 0.01454 0.01494 0.01615 0.02304 Eigenvalues --- 0.02407 0.02523 0.02726 0.03126 0.03413 Eigenvalues --- 0.03628 0.04081 0.04351 0.04673 0.05079 Eigenvalues --- 0.05204 0.05462 0.06351 0.07204 0.07460 Eigenvalues --- 0.07511 0.07967 0.08545 0.09081 0.09470 Eigenvalues --- 0.10337 0.10389 0.10666 0.11347 0.11805 Eigenvalues --- 0.11870 0.12687 0.14572 0.18663 0.18912 Eigenvalues --- 0.24407 0.25386 0.25814 0.25893 0.28582 Eigenvalues --- 0.29561 0.29898 0.30406 0.31519 0.31877 Eigenvalues --- 0.31916 0.32794 0.34000 0.35271 0.35272 Eigenvalues --- 0.35974 0.36066 0.37850 0.38796 0.39250 Eigenvalues --- 0.41536 0.41573 0.43847 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 -0.56969 -0.55932 -0.17171 0.17119 0.15531 D72 R18 D4 D63 D30 1 -0.15270 0.12138 0.11703 -0.11494 -0.11492 RFO step: Lambda0=2.554233873D-10 Lambda=-3.07172849D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019671 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61302 0.00000 0.00000 0.00003 0.00003 2.61305 R3 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R4 4.34923 0.00000 0.00000 -0.00068 -0.00068 4.34855 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61310 0.00000 0.00000 -0.00004 -0.00004 2.61306 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R11 4.34755 0.00000 0.00000 0.00063 0.00063 4.34818 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R18 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R19 2.63216 0.00000 0.00000 -0.00001 -0.00001 2.63215 R20 2.04354 0.00000 0.00000 0.00002 0.00002 2.04355 R21 2.63211 -0.00002 0.00000 -0.00003 -0.00003 2.63209 R22 2.68431 0.00002 0.00000 0.00011 0.00011 2.68442 R23 2.68447 -0.00001 0.00000 -0.00008 -0.00008 2.68439 R24 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 R25 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 A1 2.07701 0.00000 0.00000 -0.00006 -0.00006 2.07695 A2 2.02373 0.00000 0.00000 -0.00004 -0.00004 2.02369 A3 1.73624 0.00000 0.00000 0.00005 0.00005 1.73629 A4 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A5 1.69834 0.00000 0.00000 0.00012 0.00012 1.69845 A6 1.64379 0.00000 0.00000 0.00008 0.00008 1.64387 A7 2.09668 0.00000 0.00000 0.00000 0.00000 2.09667 A8 2.06897 0.00000 0.00000 -0.00002 -0.00002 2.06895 A9 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A10 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A11 2.06890 0.00000 0.00000 0.00002 0.00002 2.06892 A12 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A13 2.07690 0.00000 0.00000 0.00006 0.00006 2.07696 A14 2.10603 0.00000 0.00000 0.00001 0.00001 2.10604 A15 1.69868 0.00000 0.00000 -0.00015 -0.00015 1.69853 A16 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A17 1.73625 0.00000 0.00000 -0.00003 -0.00003 1.73622 A18 1.64405 0.00000 0.00000 -0.00007 -0.00007 1.64399 A19 1.92275 0.00000 0.00000 0.00000 0.00000 1.92275 A20 1.88596 0.00000 0.00000 -0.00001 -0.00001 1.88595 A21 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A22 1.83827 0.00000 0.00000 -0.00001 -0.00001 1.83825 A23 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A26 1.88597 0.00000 0.00000 0.00001 0.00001 1.88598 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.90560 0.00000 0.00000 0.00001 0.00001 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A31 1.54626 0.00000 0.00000 -0.00016 -0.00016 1.54610 A32 1.86854 0.00000 0.00000 -0.00012 -0.00012 1.86842 A33 1.78493 0.00000 0.00000 -0.00010 -0.00010 1.78482 A34 2.22077 0.00000 0.00000 0.00010 0.00010 2.22087 A35 2.03257 0.00000 0.00000 0.00005 0.00005 2.03261 A36 1.90149 0.00001 0.00000 0.00006 0.00006 1.90156 A37 1.86822 0.00000 0.00000 0.00012 0.00012 1.86834 A38 1.54581 0.00000 0.00000 0.00020 0.00020 1.54601 A39 1.78481 0.00000 0.00000 0.00004 0.00004 1.78485 A40 2.22104 0.00000 0.00000 -0.00014 -0.00014 2.22090 A41 1.90163 0.00000 0.00000 -0.00006 -0.00006 1.90157 A42 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 A43 1.84736 -0.00002 0.00000 -0.00015 -0.00015 1.84722 A44 1.84725 0.00000 0.00000 -0.00001 -0.00001 1.84724 A45 1.87262 0.00001 0.00000 -0.00001 -0.00001 1.87261 A46 1.91228 -0.00001 0.00000 -0.00009 -0.00009 1.91220 A47 1.91790 0.00001 0.00000 0.00006 0.00006 1.91796 A48 1.91218 0.00000 0.00000 0.00003 0.00003 1.91221 A49 1.91796 -0.00001 0.00000 -0.00004 -0.00004 1.91792 A50 1.93001 0.00000 0.00000 0.00004 0.00004 1.93005 D1 -0.09492 0.00000 0.00000 -0.00026 -0.00026 -0.09517 D2 -2.98712 0.00000 0.00000 -0.00010 -0.00010 -2.98722 D3 -2.81026 0.00000 0.00000 0.00003 0.00003 -2.81023 D4 0.58072 0.00000 0.00000 0.00019 0.00019 0.58091 D5 1.73988 0.00000 0.00000 -0.00014 -0.00014 1.73974 D6 -1.15232 0.00000 0.00000 0.00002 0.00002 -1.15230 D7 3.00508 0.00000 0.00000 0.00036 0.00036 3.00544 D8 -1.16955 0.00000 0.00000 0.00037 0.00037 -1.16919 D9 0.83011 0.00000 0.00000 0.00038 0.00038 0.83049 D10 -0.55038 0.00000 0.00000 0.00008 0.00008 -0.55030 D11 1.55817 0.00000 0.00000 0.00009 0.00009 1.55826 D12 -2.72535 0.00000 0.00000 0.00010 0.00010 -2.72525 D13 1.21325 0.00000 0.00000 0.00026 0.00026 1.21352 D14 -2.96138 0.00000 0.00000 0.00027 0.00027 -2.96111 D15 -0.96172 0.00000 0.00000 0.00028 0.00028 -0.96144 D16 3.11057 0.00000 0.00000 0.00013 0.00013 3.11069 D17 -0.92577 0.00000 0.00000 0.00008 0.00008 -0.92569 D18 1.11260 0.00000 0.00000 0.00013 0.00013 1.11273 D19 0.99640 0.00000 0.00000 0.00015 0.00015 0.99655 D20 -3.03993 0.00000 0.00000 0.00010 0.00010 -3.03983 D21 -1.00156 0.00000 0.00000 0.00015 0.00015 -1.00141 D22 -1.12714 0.00000 0.00000 0.00012 0.00012 -1.12702 D23 1.11971 0.00000 0.00000 0.00007 0.00007 1.11978 D24 -3.12511 0.00000 0.00000 0.00012 0.00012 -3.12499 D25 2.89314 0.00000 0.00000 -0.00017 -0.00017 2.89297 D26 0.00031 0.00000 0.00000 -0.00032 -0.00032 -0.00001 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D28 -2.89283 0.00000 0.00000 -0.00016 -0.00016 -2.89300 D29 2.98733 0.00000 0.00000 -0.00007 -0.00007 2.98726 D30 -0.58121 0.00000 0.00000 0.00021 0.00021 -0.58100 D31 1.15235 0.00000 0.00000 0.00004 0.00004 1.15239 D32 0.09545 0.00000 0.00000 -0.00022 -0.00022 0.09523 D33 2.81009 0.00000 0.00000 0.00006 0.00006 2.81015 D34 -1.73954 0.00000 0.00000 -0.00011 -0.00011 -1.73965 D35 2.72552 0.00000 0.00000 0.00008 0.00008 2.72559 D36 -1.55797 0.00000 0.00000 0.00006 0.00006 -1.55792 D37 0.55058 0.00000 0.00000 0.00006 0.00006 0.55064 D38 -0.83063 0.00000 0.00000 0.00035 0.00035 -0.83028 D39 1.16906 0.00000 0.00000 0.00033 0.00033 1.16940 D40 -3.00557 0.00000 0.00000 0.00034 0.00034 -3.00524 D41 0.96133 0.00000 0.00000 0.00029 0.00029 0.96162 D42 2.96103 0.00000 0.00000 0.00027 0.00027 2.96130 D43 -1.21361 0.00000 0.00000 0.00027 0.00027 -1.21334 D44 3.03979 0.00000 0.00000 0.00012 0.00012 3.03991 D45 -0.99660 0.00000 0.00000 0.00014 0.00014 -0.99647 D46 1.00139 0.00000 0.00000 0.00012 0.00012 1.00150 D47 0.92565 0.00000 0.00000 0.00010 0.00010 0.92575 D48 -3.11074 0.00000 0.00000 0.00012 0.00012 -3.11062 D49 -1.11275 0.00000 0.00000 0.00010 0.00010 -1.11265 D50 -1.11982 0.00000 0.00000 0.00009 0.00009 -1.11972 D51 1.12698 0.00000 0.00000 0.00011 0.00011 1.12709 D52 3.12497 0.00000 0.00000 0.00009 0.00009 3.12506 D53 -0.00003 0.00000 0.00000 -0.00018 -0.00018 -0.00021 D54 -2.09735 0.00000 0.00000 -0.00018 -0.00018 -2.09754 D55 2.16730 0.00000 0.00000 -0.00020 -0.00020 2.16711 D56 -2.16735 0.00000 0.00000 -0.00019 -0.00019 -2.16754 D57 2.01852 0.00000 0.00000 -0.00020 -0.00020 2.01832 D58 -0.00001 0.00000 0.00000 -0.00021 -0.00021 -0.00023 D59 2.09727 0.00000 0.00000 -0.00018 -0.00018 2.09709 D60 -0.00005 0.00000 0.00000 -0.00019 -0.00019 -0.00024 D61 -2.01858 0.00000 0.00000 -0.00020 -0.00020 -2.01878 D62 0.00011 0.00000 0.00000 -0.00017 -0.00017 -0.00006 D63 -1.77236 0.00000 0.00000 -0.00047 -0.00047 -1.77283 D64 1.91797 0.00000 0.00000 -0.00009 -0.00009 1.91789 D65 1.77331 0.00000 0.00000 -0.00043 -0.00043 1.77288 D66 0.00084 0.00000 0.00000 -0.00074 -0.00074 0.00010 D67 -2.59201 0.00000 0.00000 -0.00035 -0.00035 -2.59236 D68 -1.91799 0.00000 0.00000 -0.00002 -0.00002 -1.91801 D69 2.59273 0.00000 0.00000 -0.00032 -0.00032 2.59240 D70 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D71 -2.16041 0.00000 0.00000 -0.00015 -0.00015 -2.16055 D72 2.47172 0.00000 0.00000 0.00007 0.00007 2.47179 D73 -0.18673 0.00000 0.00000 -0.00031 -0.00031 -0.18703 D74 2.16023 0.00000 0.00000 0.00036 0.00036 2.16059 D75 0.18690 0.00000 0.00000 0.00023 0.00023 0.18713 D76 -2.47246 0.00000 0.00000 0.00062 0.00062 -2.47184 D77 0.30083 0.00000 0.00000 0.00045 0.00045 0.30128 D78 2.37546 0.00000 0.00000 0.00043 0.00043 2.37589 D79 -1.78385 0.00000 0.00000 0.00046 0.00046 -1.78339 D80 -0.30089 -0.00001 0.00000 -0.00043 -0.00043 -0.30132 D81 -2.37558 0.00000 0.00000 -0.00034 -0.00034 -2.37592 D82 1.78375 0.00001 0.00000 -0.00038 -0.00038 1.78337 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.523135D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3015 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0871 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3828 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,15) 2.3006 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4206 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0041 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.951 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.4792 -DE/DX = 0.0 ! ! A4 A(3,1,12) 120.6705 -DE/DX = 0.0 ! ! A5 A(3,1,17) 97.3076 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.1822 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.1306 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.5433 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7623 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7618 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.5393 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1311 -DE/DX = 0.0 ! ! A13 A(5,7,8) 118.9975 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.6664 -DE/DX = 0.0 ! ! A15 A(5,7,15) 97.3272 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.9469 -DE/DX = 0.0 ! ! A17 A(8,7,15) 99.4801 -DE/DX = 0.0 ! ! A18 A(9,7,15) 94.1974 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.1654 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.0577 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8247 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3249 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9623 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.184 -DE/DX = 0.0 ! ! A25 A(1,12,9) 112.8265 -DE/DX = 0.0 ! ! A26 A(1,12,13) 108.0581 -DE/DX = 0.0 ! ! A27 A(1,12,14) 110.1649 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1831 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9631 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3233 -DE/DX = 0.0 ! ! A31 A(7,15,16) 88.5941 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.0593 -DE/DX = 0.0 ! ! A33 A(7,15,19) 102.2689 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2408 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4575 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9476 -DE/DX = 0.0 ! ! A37 A(1,17,15) 107.0414 -DE/DX = 0.0 ! ! A38 A(1,17,18) 88.5683 -DE/DX = 0.0 ! ! A39 A(1,17,20) 102.2619 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2564 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9552 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4621 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8461 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8396 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2931 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5657 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8876 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5599 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.891 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5816 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.4383 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -171.1492 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -161.0162 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 33.2729 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 99.6877 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -66.0232 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 172.1783 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) -67.0105 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) 47.5617 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -31.5345 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) 89.2767 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -156.1511 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 69.5142 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -169.6746 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -55.1024 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) 178.2223 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) -53.0426 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) 63.7473 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 57.0896 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) -174.1753 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) -57.3854 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -64.5805 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 64.1546 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) -179.0555 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 165.7648 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0178 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0001 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -165.7471 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 171.1617 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -33.3007 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 66.0246 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 5.4688 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 161.0065 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -99.6683 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 156.1606 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -89.2652 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 31.5459 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -47.5918 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 66.9824 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -172.2066 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 55.0802 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 169.6544 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -69.5345 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) 174.167 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -57.101 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) 57.3754 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 53.0357 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -178.2324 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -63.756 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -64.1608 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 64.5711 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) 179.0475 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) -0.0019 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) -120.1694 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) 124.1773 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -124.18 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.6526 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0008 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 120.1646 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0029 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6562 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0061 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) -101.5488 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) 109.8918 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) 101.6031 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0483 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -148.5111 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) -109.8928 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 148.5523 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0071 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) -123.7822 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) 141.6191 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -10.6986 -DE/DX = 0.0 ! ! D74 D(1,17,20,21) 123.7718 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 10.7087 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) -141.6613 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 17.2364 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 136.1037 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -102.207 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -17.2397 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -136.1106 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 102.2016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108253 -1.365967 0.359476 2 1 0 0.971122 -2.444984 0.307750 3 6 0 0.784840 -0.704353 1.529806 4 1 0 0.317940 -1.243426 2.350261 5 6 0 0.784388 0.707087 1.528591 6 1 0 0.317140 1.247263 2.348118 7 6 0 1.107035 1.366826 0.356943 8 1 0 0.969367 2.445696 0.303517 9 6 0 2.115425 0.778817 -0.608208 10 1 0 1.944391 1.170740 -1.619867 11 1 0 3.112452 1.140550 -0.321372 12 6 0 2.116087 -0.778845 -0.606772 13 1 0 3.113446 -1.139183 -0.319317 14 1 0 1.945375 -1.172791 -1.617697 15 6 0 -0.716480 0.690816 -0.872154 16 1 0 -0.388642 1.344797 -1.668571 17 6 0 -0.716243 -0.692578 -0.871270 18 1 0 -0.387584 -1.347687 -1.666396 19 8 0 -1.780839 1.143402 -0.096001 20 8 0 -1.780286 -1.144703 -0.094456 21 6 0 -2.578743 -0.000610 0.172967 22 1 0 -2.876890 -0.000023 1.225120 23 1 0 -3.467735 -0.001216 -0.482516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088924 0.000000 3 C 1.382751 2.134927 0.000000 4 H 2.145423 2.458096 1.087080 0.000000 5 C 2.401932 3.385391 1.411441 2.167307 0.000000 6 H 3.377800 4.268897 2.167299 2.490691 1.087076 7 C 2.732795 3.814550 2.401916 3.377782 1.382793 8 H 3.814604 4.890682 3.385358 4.268858 2.134897 9 C 2.559474 3.541370 2.922560 4.009110 2.518475 10 H 3.324426 4.211463 3.844603 4.922953 3.387236 11 H 3.280701 4.223404 3.499758 4.542056 3.005019 12 C 1.514621 2.218855 2.518478 3.491879 2.922532 13 H 2.129082 2.586094 3.005119 3.866830 3.499713 14 H 2.155761 2.504993 3.387189 4.289316 3.844602 15 C 3.012793 3.751455 3.157510 3.898112 2.831333 16 H 3.701609 4.485224 3.975637 4.832098 3.464753 17 C 2.301516 2.703371 2.831705 3.428008 3.157577 18 H 2.518337 2.635792 3.464702 4.079482 3.975369 19 O 3.853731 4.540134 3.555300 4.010738 3.067582 20 O 2.932349 3.069649 3.067899 3.223188 3.555412 21 C 3.936105 4.312154 3.694585 3.830923 3.694482 22 H 4.300757 4.650440 3.741281 3.608176 3.741263 23 H 4.848831 5.128349 4.756914 4.888665 4.756762 6 7 8 9 10 6 H 0.000000 7 C 2.145462 0.000000 8 H 2.458055 1.088929 0.000000 9 C 3.491867 1.514636 2.218824 0.000000 10 H 4.289371 2.155781 2.505113 1.098321 0.000000 11 H 3.866696 2.129087 2.585867 1.098722 1.746816 12 C 4.009077 2.559461 3.541364 1.557663 2.203797 13 H 4.541989 3.280716 4.223312 2.181337 2.897217 14 H 4.922957 3.324406 4.211545 2.203806 2.343533 15 C 3.427559 2.300626 2.702571 2.845540 2.805287 16 H 4.079391 2.517984 2.635393 2.777598 2.340023 17 C 3.898118 3.012308 3.751023 3.201960 3.333366 18 H 4.831845 3.700861 4.484599 3.450628 3.432600 19 O 3.222735 2.931706 3.069074 3.946663 4.024954 20 O 4.010843 3.853332 4.539817 4.374978 4.643422 21 C 3.830745 3.935567 4.311674 4.822131 5.004504 22 H 3.608140 4.300427 4.650224 5.375025 5.719212 23 H 4.888401 4.848170 5.127679 5.638787 5.653154 11 12 13 14 15 11 H 0.000000 12 C 2.181346 0.000000 13 H 2.279734 1.098726 0.000000 14 H 2.897253 1.098320 1.746800 0.000000 15 C 3.894399 3.202150 4.280521 3.333817 0.000000 16 H 3.756903 3.451222 4.500585 3.433435 1.081410 17 C 4.280380 2.845962 3.894950 2.805703 1.383394 18 H 4.500073 2.777544 3.757035 2.340012 2.212348 19 O 4.898480 4.375152 5.405007 4.643812 1.392878 20 O 5.404883 3.946903 4.898899 4.025122 2.259563 21 C 5.825489 4.822352 5.825780 5.004811 2.244632 22 H 6.290053 5.375148 6.290239 5.719374 3.089205 23 H 6.680453 5.639079 6.680834 5.653581 2.863586 16 17 18 19 20 16 H 0.000000 17 C 2.212218 0.000000 18 H 2.692484 1.081392 0.000000 19 O 2.109917 2.259476 3.257733 0.000000 20 O 3.257625 1.392855 2.109933 2.288105 0.000000 21 C 3.161949 2.244584 3.162128 1.420477 1.420563 22 H 4.046402 3.089156 4.046444 2.062549 2.062551 23 H 3.563606 2.863532 3.563970 2.074888 2.075003 21 22 23 21 C 0.000000 22 H 1.093580 0.000000 23 H 1.104520 1.806965 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103163 -1.366443 0.286946 2 1 0 0.964357 -2.445383 0.238177 3 6 0 0.813675 -0.705864 1.466706 4 1 0 0.370430 -1.245614 2.299740 5 6 0 0.813509 0.705577 1.466821 6 1 0 0.370135 1.245076 2.299945 7 6 0 1.102493 1.366352 0.286999 8 1 0 0.963590 2.445299 0.238559 9 6 0 2.082588 0.779048 -0.707289 10 1 0 1.882633 1.171955 -1.713246 11 1 0 3.087531 1.140311 -0.448894 12 6 0 2.082938 -0.778615 -0.707326 13 1 0 3.088067 -1.139423 -0.448996 14 1 0 1.883148 -1.171577 -1.713293 15 6 0 -0.755754 0.691861 -0.889802 16 1 0 -0.450796 1.346524 -1.694703 17 6 0 -0.755805 -0.691533 -0.890216 18 1 0 -0.450287 -1.345960 -1.695072 19 8 0 -1.797259 1.143930 -0.082951 20 8 0 -1.797181 -1.144175 -0.083558 21 6 0 -2.587361 -0.000174 0.207774 22 1 0 -2.855140 -0.000515 1.268063 23 1 0 -3.494828 0.000013 -0.421884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533794 0.9990623 0.9274447 ********************************************************************** 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 -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36267 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81305 0.82472 0.83567 Alpha virt. eigenvalues -- 0.84780 0.84911 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98561 1.01138 Alpha virt. eigenvalues -- 1.05343 1.07608 1.12047 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19962 1.20298 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31435 1.32931 1.39993 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48674 1.53314 1.56378 1.58417 Alpha virt. eigenvalues -- 1.62902 1.64399 1.67991 1.73241 1.74684 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85799 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96312 1.98887 Alpha virt. eigenvalues -- 2.01309 2.01545 2.02324 2.05921 2.07781 Alpha virt. eigenvalues -- 2.09881 2.11358 2.18128 2.18379 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27814 2.27960 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55045 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70149 2.75473 Alpha virt. eigenvalues -- 2.76766 2.80345 2.88866 2.89670 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01194 4.12426 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28833 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996679 0.361730 0.567612 -0.049079 -0.040460 0.005863 2 H 0.361730 0.610152 -0.038389 -0.007911 0.007058 -0.000146 3 C 0.567612 -0.038389 4.863658 0.366954 0.513829 -0.050067 4 H -0.049079 -0.007911 0.366954 0.612047 -0.050076 -0.007056 5 C -0.040460 0.007058 0.513829 -0.050076 4.863856 0.366954 6 H 0.005863 -0.000146 -0.050067 -0.007056 0.366954 0.612033 7 C -0.023076 0.000196 -0.040446 0.005863 0.567522 -0.049074 8 H 0.000197 -0.000003 0.007059 -0.000146 -0.038391 -0.007911 9 C -0.035092 0.005215 -0.030118 -0.000116 -0.024793 0.005622 10 H 0.001629 -0.000165 0.000899 0.000016 0.003490 -0.000185 11 H 0.002204 -0.000109 0.001827 -0.000002 -0.005807 -0.000064 12 C 0.371262 -0.053193 -0.024801 0.005622 -0.030117 -0.000116 13 H -0.034299 -0.000540 -0.005806 -0.000064 0.001827 -0.000002 14 H -0.037703 -0.001213 0.003489 -0.000185 0.000899 0.000016 15 C -0.005092 0.000943 -0.027118 0.000248 -0.014309 0.000045 16 H 0.001566 -0.000045 0.001155 0.000012 -0.000239 -0.000105 17 C 0.108625 -0.008918 -0.014240 0.000048 -0.027156 0.000247 18 H -0.025363 0.000008 -0.000245 -0.000105 0.001156 0.000012 19 O -0.000063 -0.000014 0.002491 -0.000013 0.001627 0.000456 20 O -0.020428 0.000695 0.001623 0.000453 0.002498 -0.000013 21 C 0.001060 -0.000073 0.002092 0.000109 0.002095 0.000109 22 H 0.000223 0.000003 -0.000027 0.000088 -0.000028 0.000088 23 H -0.000104 0.000000 0.000173 0.000002 0.000173 0.000002 7 8 9 10 11 12 1 C -0.023076 0.000197 -0.035092 0.001629 0.002204 0.371262 2 H 0.000196 -0.000003 0.005215 -0.000165 -0.000109 -0.053193 3 C -0.040446 0.007059 -0.030118 0.000899 0.001827 -0.024801 4 H 0.005863 -0.000146 -0.000116 0.000016 -0.000002 0.005622 5 C 0.567522 -0.038391 -0.024793 0.003490 -0.005807 -0.030117 6 H -0.049074 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 7 C 4.996804 0.361725 0.371212 -0.037715 -0.034280 -0.035090 8 H 0.361725 0.610161 -0.053190 -0.001210 -0.000544 0.005215 9 C 0.371212 -0.053190 5.075137 0.356905 0.368635 0.329146 10 H -0.037715 -0.001210 0.356905 0.625256 -0.043447 -0.028746 11 H -0.034280 -0.000544 0.368635 -0.043447 0.601465 -0.035149 12 C -0.035090 0.005215 0.329146 -0.028746 -0.035149 5.075041 13 H 0.002207 -0.000109 -0.035162 0.004712 -0.010679 0.368645 14 H 0.001629 -0.000165 -0.028743 -0.011487 0.004711 0.356915 15 C 0.108722 -0.008932 -0.016359 -0.005287 0.002108 -0.008669 16 H -0.025401 0.000006 -0.002067 0.007914 -0.000275 0.000176 17 C -0.005106 0.000946 -0.008684 0.000464 0.000388 -0.016299 18 H 0.001566 -0.000045 0.000178 -0.000511 0.000014 -0.002065 19 O -0.020459 0.000695 0.000368 0.000142 -0.000024 0.000172 20 O -0.000064 -0.000014 0.000172 -0.000004 -0.000001 0.000366 21 C 0.001063 -0.000074 0.000003 -0.000011 0.000000 0.000003 22 H 0.000224 0.000003 -0.000003 -0.000001 0.000000 -0.000003 23 H -0.000105 0.000000 0.000003 0.000001 0.000000 0.000003 13 14 15 16 17 18 1 C -0.034299 -0.037703 -0.005092 0.001566 0.108625 -0.025363 2 H -0.000540 -0.001213 0.000943 -0.000045 -0.008918 0.000008 3 C -0.005806 0.003489 -0.027118 0.001155 -0.014240 -0.000245 4 H -0.000064 -0.000185 0.000248 0.000012 0.000048 -0.000105 5 C 0.001827 0.000899 -0.014309 -0.000239 -0.027156 0.001156 6 H -0.000002 0.000016 0.000045 -0.000105 0.000247 0.000012 7 C 0.002207 0.001629 0.108722 -0.025401 -0.005106 0.001566 8 H -0.000109 -0.000165 -0.008932 0.000006 0.000946 -0.000045 9 C -0.035162 -0.028743 -0.016359 -0.002067 -0.008684 0.000178 10 H 0.004712 -0.011487 -0.005287 0.007914 0.000464 -0.000511 11 H -0.010679 0.004711 0.002108 -0.000275 0.000388 0.000014 12 C 0.368645 0.356915 -0.008669 0.000176 -0.016299 -0.002065 13 H 0.601486 -0.043452 0.000388 0.000014 0.002105 -0.000275 14 H -0.043452 0.625241 0.000463 -0.000510 -0.005289 0.007909 15 C 0.000388 0.000463 4.925806 0.363409 0.511400 -0.045548 16 H 0.000014 -0.000510 0.363409 0.566959 -0.045545 -0.000242 17 C 0.002105 -0.005289 0.511400 -0.045545 4.925733 0.363422 18 H -0.000275 0.007909 -0.045548 -0.000242 0.363422 0.566901 19 O -0.000001 -0.000004 0.232655 -0.034865 -0.040895 0.002096 20 O -0.000024 0.000142 -0.040892 0.002095 0.232669 -0.034862 21 C 0.000000 -0.000011 -0.062516 0.005510 -0.062492 0.005512 22 H 0.000000 -0.000001 0.005083 -0.000316 0.005084 -0.000316 23 H 0.000000 0.000001 0.005055 0.000721 0.005052 0.000719 19 20 21 22 23 1 C -0.000063 -0.020428 0.001060 0.000223 -0.000104 2 H -0.000014 0.000695 -0.000073 0.000003 0.000000 3 C 0.002491 0.001623 0.002092 -0.000027 0.000173 4 H -0.000013 0.000453 0.000109 0.000088 0.000002 5 C 0.001627 0.002498 0.002095 -0.000028 0.000173 6 H 0.000456 -0.000013 0.000109 0.000088 0.000002 7 C -0.020459 -0.000064 0.001063 0.000224 -0.000105 8 H 0.000695 -0.000014 -0.000074 0.000003 0.000000 9 C 0.000368 0.000172 0.000003 -0.000003 0.000003 10 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 11 H -0.000024 -0.000001 0.000000 0.000000 0.000000 12 C 0.000172 0.000366 0.000003 -0.000003 0.000003 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 C 0.232655 -0.040892 -0.062516 0.005083 0.005055 16 H -0.034865 0.002095 0.005510 -0.000316 0.000721 17 C -0.040895 0.232669 -0.062492 0.005084 0.005052 18 H 0.002096 -0.034862 0.005512 -0.000316 0.000719 19 O 8.198875 -0.046008 0.265693 -0.034094 -0.050470 20 O -0.046008 8.198837 0.265645 -0.034089 -0.050453 21 C 0.265693 0.265645 4.653354 0.370044 0.344936 22 H -0.034094 -0.034089 0.370044 0.603135 -0.067667 23 H -0.050470 -0.050453 0.344936 -0.067667 0.685934 Mulliken charges: 1 1 C -0.147893 2 H 0.124720 3 C -0.101603 4 H 0.123294 5 C -0.101608 6 H 0.123294 7 C -0.147917 8 H 0.124726 9 C -0.278270 10 H 0.127339 11 H 0.149026 12 C -0.278321 13 H 0.149028 14 H 0.127349 15 C 0.078397 16 H 0.160075 17 C 0.078442 18 H 0.160083 19 O -0.478361 20 O -0.478341 21 C 0.207948 22 H 0.152568 23 H 0.126025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023173 3 C 0.021691 5 C 0.021686 7 C -0.023190 9 C -0.001905 12 C -0.001945 15 C 0.238472 17 C 0.238525 19 O -0.478361 20 O -0.478341 21 C 0.486541 Electronic spatial extent (au): = 1485.1580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1279 Y= 0.0001 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5591 YY= -66.3032 ZZ= -62.1435 XY= 0.0001 XZ= -2.8257 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4428 YY= -2.3012 ZZ= 1.8584 XY= 0.0001 XZ= -2.8257 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7644 YYY= 0.0011 ZZZ= -0.9069 XYY= 4.0791 XXY= -0.0015 XXZ= 0.4519 XZZ= -11.0210 YZZ= -0.0030 YYZ= -2.8069 XYZ= 0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8853 YYYY= -453.5210 ZZZZ= -374.8324 XXXY= 0.0126 XXXZ= -18.8554 YYYX= -0.0047 YYYZ= -0.0003 ZZZX= -10.3950 ZZZY= 0.0025 XXYY= -281.2190 XXZZ= -255.2273 YYZZ= -134.5019 XXYZ= -0.0055 YYXZ= -1.1876 ZZXY= -0.0011 N-N= 6.491448017654D+02 E-N=-2.463397241007D+03 KE= 4.958692050905D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|FHT14|08-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||diene+dioxole2_opt631Gd_opt+freqPM6+631Gd ||0,1|C,1.1082528359,-1.3659674903,0.3594757317|H,0.9711218642,-2.4449 835442,0.3077503693|C,0.7848399023,-0.7043533942,1.5298056874|H,0.3179 396701,-1.2434264356,2.3502614478|C,0.7843875316,0.7070873102,1.528590 8198|H,0.3171399715,1.247263157,2.3481179558|C,1.1070354087,1.36682648 25,0.3569432699|H,0.9693666297,2.4456960838,0.3035169054|C,2.115424703 9,0.7788169988,-0.6082084832|H,1.9443910115,1.1707399422,-1.619866869| H,3.1124521557,1.1405496098,-0.3213724132|C,2.1160872842,-0.7788448017 ,-0.6067721113|H,3.1134464331,-1.1391834206,-0.3193169583|H,1.94537519 21,-1.1727914198,-1.6176971605|C,-0.7164801464,0.6908155792,-0.8721542 512|H,-0.3886416987,1.3447966442,-1.6685707317|C,-0.7162432166,-0.6925 781975,-0.8712704551|H,-0.3875837661,-1.3476865685,-1.666396349|O,-1.7 808393467,1.1434017252,-0.0960006653|O,-1.7802859266,-1.1447028695,-0. 0944560218|C,-2.5787429688,-0.0006097114,0.1729672997|H,-2.8768899694, -0.0000226129,1.2251203415|H,-3.4677345553,-0.0012160668,-0.4825163587 ||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.297e-009|R MSF=7.514e-006|Dipole=0.0625646,-0.0003444,-0.4247195|Quadrupole=0.450 802,-1.7109131,1.2601111,-0.0014629,-2.1275913,0.0012849|PG=C01 [X(C9H 12O2)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 45 minutes 31.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 21:39:52 2018. 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=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.chk" ----------------------------------------- diene+dioxole2_opt631Gd_opt+freqPM6+631Gd ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1082528359,-1.3659674903,0.3594757317 H,0,0.9711218642,-2.4449835442,0.3077503693 C,0,0.7848399023,-0.7043533942,1.5298056874 H,0,0.3179396701,-1.2434264356,2.3502614478 C,0,0.7843875316,0.7070873102,1.5285908198 H,0,0.3171399715,1.247263157,2.3481179558 C,0,1.1070354087,1.3668264825,0.3569432699 H,0,0.9693666297,2.4456960838,0.3035169054 C,0,2.1154247039,0.7788169988,-0.6082084832 H,0,1.9443910115,1.1707399422,-1.619866869 H,0,3.1124521557,1.1405496098,-0.3213724132 C,0,2.1160872842,-0.7788448017,-0.6067721113 H,0,3.1134464331,-1.1391834206,-0.3193169583 H,0,1.9453751921,-1.1727914198,-1.6176971605 C,0,-0.7164801464,0.6908155792,-0.8721542512 H,0,-0.3886416987,1.3447966442,-1.6685707317 C,0,-0.7162432166,-0.6925781975,-0.8712704551 H,0,-0.3875837661,-1.3476865685,-1.666396349 O,0,-1.7808393467,1.1434017252,-0.0960006653 O,0,-1.7802859266,-1.1447028695,-0.0944560218 C,0,-2.5787429688,-0.0006097114,0.1729672997 H,0,-2.8768899694,-0.0000226129,1.2251203415 H,0,-3.4677345553,-0.0012160668,-0.4825163587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3015 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4114 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0871 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.3006 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4206 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0041 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.951 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 99.4792 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 120.6705 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 97.3076 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 94.1822 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.1306 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.5433 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 119.7623 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 119.7618 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.5393 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.1311 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 118.9975 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.6664 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 97.3272 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.9469 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 99.4801 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 94.1974 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 110.1654 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.0577 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8247 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3249 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9623 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.184 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 112.8265 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 108.0581 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 110.1649 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1831 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9631 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3233 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 88.5941 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.0593 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 102.2689 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2408 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 116.4575 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 108.9476 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 107.0414 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 88.5683 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 102.2619 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.2564 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 108.9552 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 116.4621 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 105.8461 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 105.8396 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2931 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5657 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.8876 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5599 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.891 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5816 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -5.4383 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -171.1492 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -161.0162 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 33.2729 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 99.6877 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -66.0232 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 172.1783 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) -67.0105 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) 47.5617 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -31.5345 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) 89.2767 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -156.1511 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 69.5142 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -169.6746 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -55.1024 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) 178.2223 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) -53.0426 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) 63.7473 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 57.0896 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) -174.1753 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) -57.3854 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -64.5805 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 64.1546 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) -179.0555 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 165.7648 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0178 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -165.7471 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 171.1617 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -33.3007 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 66.0246 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 5.4688 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 161.0065 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -99.6683 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 156.1606 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -89.2652 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 31.5459 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -47.5918 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 66.9824 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -172.2066 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 55.0802 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) 169.6544 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -69.5345 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) 174.167 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -57.101 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) 57.3754 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 53.0357 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -178.2324 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) -63.756 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -64.1608 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 64.5711 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) 179.0475 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) -0.0019 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) -120.1694 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) 124.1773 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -124.18 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.6526 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0008 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 120.1646 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0029 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.6562 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) 0.0061 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) -101.5488 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) 109.8918 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) 101.6031 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0483 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -148.5111 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) -109.8928 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 148.5523 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0071 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) -123.7822 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) 141.6191 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -10.6986 calculate D2E/DX2 analytically ! ! D74 D(1,17,20,21) 123.7718 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 10.7087 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) -141.6613 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 17.2364 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 136.1037 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -102.207 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -17.2397 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -136.1106 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 102.2016 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 1.108253 -1.365967 0.359476 2 1 0 0.971122 -2.444984 0.307750 3 6 0 0.784840 -0.704353 1.529806 4 1 0 0.317940 -1.243426 2.350261 5 6 0 0.784388 0.707087 1.528591 6 1 0 0.317140 1.247263 2.348118 7 6 0 1.107035 1.366826 0.356943 8 1 0 0.969367 2.445696 0.303517 9 6 0 2.115425 0.778817 -0.608208 10 1 0 1.944391 1.170740 -1.619867 11 1 0 3.112452 1.140550 -0.321372 12 6 0 2.116087 -0.778845 -0.606772 13 1 0 3.113446 -1.139183 -0.319317 14 1 0 1.945375 -1.172791 -1.617697 15 6 0 -0.716480 0.690816 -0.872154 16 1 0 -0.388642 1.344797 -1.668571 17 6 0 -0.716243 -0.692578 -0.871270 18 1 0 -0.387584 -1.347687 -1.666396 19 8 0 -1.780839 1.143402 -0.096001 20 8 0 -1.780286 -1.144703 -0.094456 21 6 0 -2.578743 -0.000610 0.172967 22 1 0 -2.876890 -0.000023 1.225120 23 1 0 -3.467735 -0.001216 -0.482516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088924 0.000000 3 C 1.382751 2.134927 0.000000 4 H 2.145423 2.458096 1.087080 0.000000 5 C 2.401932 3.385391 1.411441 2.167307 0.000000 6 H 3.377800 4.268897 2.167299 2.490691 1.087076 7 C 2.732795 3.814550 2.401916 3.377782 1.382793 8 H 3.814604 4.890682 3.385358 4.268858 2.134897 9 C 2.559474 3.541370 2.922560 4.009110 2.518475 10 H 3.324426 4.211463 3.844603 4.922953 3.387236 11 H 3.280701 4.223404 3.499758 4.542056 3.005019 12 C 1.514621 2.218855 2.518478 3.491879 2.922532 13 H 2.129082 2.586094 3.005119 3.866830 3.499713 14 H 2.155761 2.504993 3.387189 4.289316 3.844602 15 C 3.012793 3.751455 3.157510 3.898112 2.831333 16 H 3.701609 4.485224 3.975637 4.832098 3.464753 17 C 2.301516 2.703371 2.831705 3.428008 3.157577 18 H 2.518337 2.635792 3.464702 4.079482 3.975369 19 O 3.853731 4.540134 3.555300 4.010738 3.067582 20 O 2.932349 3.069649 3.067899 3.223188 3.555412 21 C 3.936105 4.312154 3.694585 3.830923 3.694482 22 H 4.300757 4.650440 3.741281 3.608176 3.741263 23 H 4.848831 5.128349 4.756914 4.888665 4.756762 6 7 8 9 10 6 H 0.000000 7 C 2.145462 0.000000 8 H 2.458055 1.088929 0.000000 9 C 3.491867 1.514636 2.218824 0.000000 10 H 4.289371 2.155781 2.505113 1.098321 0.000000 11 H 3.866696 2.129087 2.585867 1.098722 1.746816 12 C 4.009077 2.559461 3.541364 1.557663 2.203797 13 H 4.541989 3.280716 4.223312 2.181337 2.897217 14 H 4.922957 3.324406 4.211545 2.203806 2.343533 15 C 3.427559 2.300626 2.702571 2.845540 2.805287 16 H 4.079391 2.517984 2.635393 2.777598 2.340023 17 C 3.898118 3.012308 3.751023 3.201960 3.333366 18 H 4.831845 3.700861 4.484599 3.450628 3.432600 19 O 3.222735 2.931706 3.069074 3.946663 4.024954 20 O 4.010843 3.853332 4.539817 4.374978 4.643422 21 C 3.830745 3.935567 4.311674 4.822131 5.004504 22 H 3.608140 4.300427 4.650224 5.375025 5.719212 23 H 4.888401 4.848170 5.127679 5.638787 5.653154 11 12 13 14 15 11 H 0.000000 12 C 2.181346 0.000000 13 H 2.279734 1.098726 0.000000 14 H 2.897253 1.098320 1.746800 0.000000 15 C 3.894399 3.202150 4.280521 3.333817 0.000000 16 H 3.756903 3.451222 4.500585 3.433435 1.081410 17 C 4.280380 2.845962 3.894950 2.805703 1.383394 18 H 4.500073 2.777544 3.757035 2.340012 2.212348 19 O 4.898480 4.375152 5.405007 4.643812 1.392878 20 O 5.404883 3.946903 4.898899 4.025122 2.259563 21 C 5.825489 4.822352 5.825780 5.004811 2.244632 22 H 6.290053 5.375148 6.290239 5.719374 3.089205 23 H 6.680453 5.639079 6.680834 5.653581 2.863586 16 17 18 19 20 16 H 0.000000 17 C 2.212218 0.000000 18 H 2.692484 1.081392 0.000000 19 O 2.109917 2.259476 3.257733 0.000000 20 O 3.257625 1.392855 2.109933 2.288105 0.000000 21 C 3.161949 2.244584 3.162128 1.420477 1.420563 22 H 4.046402 3.089156 4.046444 2.062549 2.062551 23 H 3.563606 2.863532 3.563970 2.074888 2.075003 21 22 23 21 C 0.000000 22 H 1.093580 0.000000 23 H 1.104520 1.806965 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103163 -1.366443 0.286946 2 1 0 0.964357 -2.445383 0.238177 3 6 0 0.813675 -0.705864 1.466706 4 1 0 0.370430 -1.245614 2.299740 5 6 0 0.813509 0.705577 1.466821 6 1 0 0.370135 1.245076 2.299945 7 6 0 1.102493 1.366352 0.286999 8 1 0 0.963590 2.445299 0.238559 9 6 0 2.082588 0.779048 -0.707289 10 1 0 1.882633 1.171955 -1.713246 11 1 0 3.087531 1.140311 -0.448894 12 6 0 2.082938 -0.778615 -0.707326 13 1 0 3.088067 -1.139423 -0.448996 14 1 0 1.883148 -1.171577 -1.713293 15 6 0 -0.755754 0.691861 -0.889802 16 1 0 -0.450796 1.346524 -1.694703 17 6 0 -0.755805 -0.691533 -0.890216 18 1 0 -0.450287 -1.345960 -1.695072 19 8 0 -1.797259 1.143930 -0.082951 20 8 0 -1.797181 -1.144175 -0.083558 21 6 0 -2.587361 -0.000174 0.207774 22 1 0 -2.855140 -0.000515 1.268063 23 1 0 -3.494828 0.000013 -0.421884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533794 0.9990623 0.9274447 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 649.1448017654 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\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd_opt+freqPM6+631Gd.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) = -500.490586527 A.U. after 1 cycles NFock= 1 Conv=0.24D-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 6.58D+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 8.85D-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. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.77D-13 9.40D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 406 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 -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36267 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81305 0.82472 0.83567 Alpha virt. eigenvalues -- 0.84780 0.84911 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98561 1.01138 Alpha virt. eigenvalues -- 1.05343 1.07608 1.12047 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19962 1.20298 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31435 1.32931 1.39993 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48674 1.53314 1.56378 1.58417 Alpha virt. eigenvalues -- 1.62902 1.64399 1.67991 1.73241 1.74684 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85799 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96312 1.98887 Alpha virt. eigenvalues -- 2.01309 2.01545 2.02324 2.05921 2.07781 Alpha virt. eigenvalues -- 2.09881 2.11358 2.18128 2.18379 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27814 2.27960 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55045 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70149 2.75473 Alpha virt. eigenvalues -- 2.76766 2.80345 2.88866 2.89670 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01194 4.12426 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28833 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996678 0.361730 0.567612 -0.049079 -0.040460 0.005863 2 H 0.361730 0.610152 -0.038389 -0.007911 0.007058 -0.000146 3 C 0.567612 -0.038389 4.863658 0.366954 0.513829 -0.050067 4 H -0.049079 -0.007911 0.366954 0.612047 -0.050076 -0.007056 5 C -0.040460 0.007058 0.513829 -0.050076 4.863857 0.366954 6 H 0.005863 -0.000146 -0.050067 -0.007056 0.366954 0.612033 7 C -0.023076 0.000196 -0.040446 0.005863 0.567522 -0.049074 8 H 0.000197 -0.000003 0.007059 -0.000146 -0.038391 -0.007911 9 C -0.035092 0.005215 -0.030118 -0.000116 -0.024793 0.005622 10 H 0.001629 -0.000165 0.000899 0.000016 0.003490 -0.000185 11 H 0.002204 -0.000109 0.001827 -0.000002 -0.005807 -0.000064 12 C 0.371263 -0.053193 -0.024801 0.005622 -0.030117 -0.000116 13 H -0.034299 -0.000540 -0.005806 -0.000064 0.001827 -0.000002 14 H -0.037703 -0.001213 0.003489 -0.000185 0.000899 0.000016 15 C -0.005092 0.000943 -0.027118 0.000248 -0.014309 0.000045 16 H 0.001566 -0.000045 0.001155 0.000012 -0.000239 -0.000105 17 C 0.108625 -0.008918 -0.014240 0.000048 -0.027156 0.000247 18 H -0.025363 0.000008 -0.000245 -0.000105 0.001156 0.000012 19 O -0.000063 -0.000014 0.002491 -0.000013 0.001627 0.000456 20 O -0.020428 0.000695 0.001623 0.000453 0.002498 -0.000013 21 C 0.001060 -0.000073 0.002092 0.000109 0.002095 0.000109 22 H 0.000223 0.000003 -0.000027 0.000088 -0.000028 0.000088 23 H -0.000104 0.000000 0.000173 0.000002 0.000173 0.000002 7 8 9 10 11 12 1 C -0.023076 0.000197 -0.035092 0.001629 0.002204 0.371263 2 H 0.000196 -0.000003 0.005215 -0.000165 -0.000109 -0.053193 3 C -0.040446 0.007059 -0.030118 0.000899 0.001827 -0.024801 4 H 0.005863 -0.000146 -0.000116 0.000016 -0.000002 0.005622 5 C 0.567522 -0.038391 -0.024793 0.003490 -0.005807 -0.030117 6 H -0.049074 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 7 C 4.996803 0.361725 0.371212 -0.037715 -0.034280 -0.035090 8 H 0.361725 0.610161 -0.053190 -0.001210 -0.000544 0.005215 9 C 0.371212 -0.053190 5.075136 0.356905 0.368635 0.329146 10 H -0.037715 -0.001210 0.356905 0.625256 -0.043447 -0.028746 11 H -0.034280 -0.000544 0.368635 -0.043447 0.601465 -0.035149 12 C -0.035090 0.005215 0.329146 -0.028746 -0.035149 5.075041 13 H 0.002207 -0.000109 -0.035162 0.004712 -0.010679 0.368645 14 H 0.001629 -0.000165 -0.028743 -0.011487 0.004711 0.356915 15 C 0.108722 -0.008932 -0.016359 -0.005287 0.002108 -0.008669 16 H -0.025401 0.000006 -0.002067 0.007914 -0.000275 0.000176 17 C -0.005106 0.000946 -0.008684 0.000464 0.000388 -0.016299 18 H 0.001566 -0.000045 0.000178 -0.000511 0.000014 -0.002065 19 O -0.020459 0.000695 0.000368 0.000142 -0.000024 0.000172 20 O -0.000064 -0.000014 0.000172 -0.000004 -0.000001 0.000366 21 C 0.001063 -0.000074 0.000003 -0.000011 0.000000 0.000003 22 H 0.000224 0.000003 -0.000003 -0.000001 0.000000 -0.000003 23 H -0.000105 0.000000 0.000003 0.000001 0.000000 0.000003 13 14 15 16 17 18 1 C -0.034299 -0.037703 -0.005092 0.001566 0.108625 -0.025363 2 H -0.000540 -0.001213 0.000943 -0.000045 -0.008918 0.000008 3 C -0.005806 0.003489 -0.027118 0.001155 -0.014240 -0.000245 4 H -0.000064 -0.000185 0.000248 0.000012 0.000048 -0.000105 5 C 0.001827 0.000899 -0.014309 -0.000239 -0.027156 0.001156 6 H -0.000002 0.000016 0.000045 -0.000105 0.000247 0.000012 7 C 0.002207 0.001629 0.108722 -0.025401 -0.005106 0.001566 8 H -0.000109 -0.000165 -0.008932 0.000006 0.000946 -0.000045 9 C -0.035162 -0.028743 -0.016359 -0.002067 -0.008684 0.000178 10 H 0.004712 -0.011487 -0.005287 0.007914 0.000464 -0.000511 11 H -0.010679 0.004711 0.002108 -0.000275 0.000388 0.000014 12 C 0.368645 0.356915 -0.008669 0.000176 -0.016299 -0.002065 13 H 0.601486 -0.043452 0.000388 0.000014 0.002105 -0.000275 14 H -0.043452 0.625241 0.000463 -0.000510 -0.005289 0.007909 15 C 0.000388 0.000463 4.925806 0.363409 0.511400 -0.045548 16 H 0.000014 -0.000510 0.363409 0.566959 -0.045545 -0.000242 17 C 0.002105 -0.005289 0.511400 -0.045545 4.925733 0.363422 18 H -0.000275 0.007909 -0.045548 -0.000242 0.363422 0.566901 19 O -0.000001 -0.000004 0.232655 -0.034865 -0.040895 0.002096 20 O -0.000024 0.000142 -0.040892 0.002095 0.232669 -0.034862 21 C 0.000000 -0.000011 -0.062516 0.005510 -0.062492 0.005512 22 H 0.000000 -0.000001 0.005083 -0.000316 0.005084 -0.000316 23 H 0.000000 0.000001 0.005055 0.000721 0.005052 0.000719 19 20 21 22 23 1 C -0.000063 -0.020428 0.001060 0.000223 -0.000104 2 H -0.000014 0.000695 -0.000073 0.000003 0.000000 3 C 0.002491 0.001623 0.002092 -0.000027 0.000173 4 H -0.000013 0.000453 0.000109 0.000088 0.000002 5 C 0.001627 0.002498 0.002095 -0.000028 0.000173 6 H 0.000456 -0.000013 0.000109 0.000088 0.000002 7 C -0.020459 -0.000064 0.001063 0.000224 -0.000105 8 H 0.000695 -0.000014 -0.000074 0.000003 0.000000 9 C 0.000368 0.000172 0.000003 -0.000003 0.000003 10 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 11 H -0.000024 -0.000001 0.000000 0.000000 0.000000 12 C 0.000172 0.000366 0.000003 -0.000003 0.000003 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 C 0.232655 -0.040892 -0.062516 0.005083 0.005055 16 H -0.034865 0.002095 0.005510 -0.000316 0.000721 17 C -0.040895 0.232669 -0.062492 0.005084 0.005052 18 H 0.002096 -0.034862 0.005512 -0.000316 0.000719 19 O 8.198875 -0.046008 0.265693 -0.034094 -0.050470 20 O -0.046008 8.198838 0.265645 -0.034089 -0.050453 21 C 0.265693 0.265645 4.653353 0.370044 0.344936 22 H -0.034094 -0.034089 0.370044 0.603135 -0.067667 23 H -0.050470 -0.050453 0.344936 -0.067667 0.685934 Mulliken charges: 1 1 C -0.147892 2 H 0.124720 3 C -0.101604 4 H 0.123294 5 C -0.101609 6 H 0.123294 7 C -0.147916 8 H 0.124726 9 C -0.278270 10 H 0.127339 11 H 0.149026 12 C -0.278321 13 H 0.149028 14 H 0.127349 15 C 0.078397 16 H 0.160075 17 C 0.078443 18 H 0.160083 19 O -0.478361 20 O -0.478341 21 C 0.207949 22 H 0.152568 23 H 0.126025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023172 3 C 0.021691 5 C 0.021685 7 C -0.023190 9 C -0.001904 12 C -0.001945 15 C 0.238472 17 C 0.238525 19 O -0.478361 20 O -0.478341 21 C 0.486541 APT charges: 1 1 C 0.096261 2 H -0.023346 3 C -0.067908 4 H 0.007974 5 C -0.068213 6 H 0.007990 7 C 0.096478 8 H -0.023347 9 C 0.094276 10 H -0.045920 11 H -0.051914 12 C 0.094295 13 H -0.051925 14 H -0.045909 15 C 0.311525 16 H 0.010303 17 C 0.311613 18 H 0.010299 19 O -0.647139 20 O -0.647163 21 C 0.812945 22 H -0.052781 23 H -0.128395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072915 3 C -0.059933 5 C -0.060223 7 C 0.073130 9 C -0.003558 12 C -0.003539 15 C 0.321828 17 C 0.321911 19 O -0.647139 20 O -0.647163 21 C 0.631770 Electronic spatial extent (au): = 1485.1580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1279 Y= 0.0001 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5591 YY= -66.3032 ZZ= -62.1435 XY= 0.0001 XZ= -2.8257 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4428 YY= -2.3012 ZZ= 1.8584 XY= 0.0001 XZ= -2.8257 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7644 YYY= 0.0011 ZZZ= -0.9069 XYY= 4.0791 XXY= -0.0015 XXZ= 0.4519 XZZ= -11.0210 YZZ= -0.0030 YYZ= -2.8069 XYZ= 0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8853 YYYY= -453.5210 ZZZZ= -374.8324 XXXY= 0.0126 XXXZ= -18.8554 YYYX= -0.0047 YYYZ= -0.0003 ZZZX= -10.3950 ZZZY= 0.0025 XXYY= -281.2190 XXZZ= -255.2273 YYZZ= -134.5019 XXYZ= -0.0055 YYXZ= -1.1876 ZZXY= -0.0011 N-N= 6.491448017654D+02 E-N=-2.463397244010D+03 KE= 4.958692065260D+02 Exact polarizability: 113.354 -0.002 96.188 1.768 0.000 95.221 Approx polarizability: 162.473 -0.002 176.003 16.887 0.014 166.128 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 --- -520.9028 -6.4033 -4.5860 -4.3941 -0.0010 0.0007 Low frequencies --- 0.0008 65.8758 110.9307 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1869236 6.7609474 5.4695710 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 -- -520.9028 65.8652 110.9300 Red. masses -- 7.0577 3.4204 2.2860 Frc consts -- 1.1283 0.0087 0.0166 IR Inten -- 0.5118 0.3405 1.2919 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 2 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 3 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 4 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 5 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 6 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.03 7 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 8 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 9 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 10 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 11 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 12 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 13 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 14 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 15 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 16 1 0.21 0.16 0.19 0.08 -0.19 -0.14 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 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 23 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8547 162.6141 167.5333 Red. masses -- 4.4014 2.6032 4.6640 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0285 0.0363 1.0788 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 2 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 3 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 4 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 5 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 6 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 7 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 8 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 9 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 10 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 11 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 12 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 13 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 14 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 15 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 17 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 18 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 19 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 20 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 23 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.25 7 8 9 A A A Frequencies -- 232.5581 264.5552 391.1332 Red. masses -- 4.1732 4.1080 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7802 3.5637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 2 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 3 6 -0.04 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 4 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 5 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 6 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 7 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 8 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 9 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 10 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 11 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 12 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 13 1 0.02 0.21 0.29 0.18 -0.01 0.28 -0.05 0.02 0.30 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 15 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 16 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 17 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 18 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 19 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 20 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 22 1 0.00 0.12 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 23 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 10 11 12 A A A Frequencies -- 527.5191 549.2855 582.5664 Red. masses -- 3.2833 5.4811 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0234 0.0083 1.1355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 -0.07 0.03 -0.04 2 1 0.04 0.00 0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 3 6 0.23 -0.03 0.08 0.07 0.18 -0.20 0.12 0.03 0.03 4 1 0.52 -0.08 0.21 0.04 0.02 -0.31 0.28 0.00 0.09 5 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 -0.12 0.03 -0.02 6 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 -0.28 0.01 -0.09 7 6 0.09 0.02 0.05 -0.08 0.06 0.16 0.07 0.03 0.04 8 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 9 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 10 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 11 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 0.07 -0.02 -0.16 12 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 13 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 14 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 15 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 16 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 17 6 0.12 0.01 0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 18 1 0.05 0.05 0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 19 8 0.03 0.01 0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 20 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 23 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 597.3766 700.9891 744.6447 Red. masses -- 5.4915 1.1695 6.5831 Frc consts -- 1.1546 0.3386 2.1507 IR Inten -- 2.4065 19.8419 1.5279 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 2 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 3 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 4 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 5 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 6 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 7 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 8 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 9 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 10 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 11 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 12 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 13 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 14 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 15 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 16 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 17 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 18 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 19 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 20 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 22 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 23 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 781.1899 817.5798 818.3503 Red. masses -- 1.1467 1.6016 1.5544 Frc consts -- 0.4123 0.6308 0.6133 IR Inten -- 15.4431 1.0269 26.5651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 2 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 3 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 4 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 5 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 6 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 7 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 8 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 9 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 10 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 11 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 12 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 13 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 14 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 15 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 16 1 0.38 0.18 0.33 0.00 -0.02 0.04 -0.40 -0.20 -0.48 17 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 18 1 0.38 -0.18 0.34 0.00 -0.02 -0.04 0.40 -0.20 0.48 19 8 0.00 -0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 20 8 0.00 0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 23 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 19 20 21 A A A Frequencies -- 837.5978 849.3896 866.8416 Red. masses -- 1.9910 1.6200 3.8497 Frc consts -- 0.8230 0.6886 1.7043 IR Inten -- 0.6363 1.7948 11.9633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 2 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 3 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 4 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 5 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 6 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 7 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 8 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 9 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 10 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 11 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 12 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 13 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 14 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 15 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 16 1 -0.10 -0.06 -0.09 0.17 0.10 0.16 0.31 0.38 0.16 17 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 18 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8639 961.4489 961.7353 Red. masses -- 2.1421 1.2965 1.7584 Frc consts -- 1.0819 0.7061 0.9582 IR Inten -- 0.6569 0.1812 0.7965 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.03 -0.07 0.01 -0.01 0.02 0.10 0.00 2 1 0.26 0.11 -0.08 0.39 -0.08 0.35 -0.08 0.12 -0.14 3 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.13 -0.04 0.03 4 1 -0.10 -0.23 -0.24 -0.28 0.09 -0.12 0.56 -0.13 0.33 5 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 6 1 0.10 -0.23 0.24 -0.34 -0.10 -0.15 -0.51 -0.11 -0.31 7 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 8 1 -0.26 0.11 0.08 0.40 0.09 0.36 0.01 0.10 0.08 9 6 0.10 -0.04 -0.11 0.01 0.03 -0.01 -0.07 -0.04 0.01 10 1 0.21 -0.25 -0.21 0.00 -0.03 -0.03 0.09 -0.06 -0.02 11 1 0.16 -0.21 -0.12 -0.03 0.15 0.00 -0.08 -0.08 0.11 12 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.06 -0.03 -0.01 13 1 -0.16 -0.21 0.12 -0.02 -0.16 -0.02 0.08 -0.06 -0.11 14 1 -0.21 -0.25 0.21 -0.02 0.02 -0.03 -0.09 -0.06 0.03 15 6 -0.02 -0.01 0.00 -0.01 0.03 -0.03 0.00 -0.01 0.02 16 1 0.05 0.03 0.06 0.08 0.16 0.12 -0.04 -0.02 0.00 17 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.01 18 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.01 -0.02 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 972.1201 1008.1311 1016.8628 Red. masses -- 3.5424 1.7772 5.8235 Frc consts -- 1.9724 1.0642 3.5478 IR Inten -- 61.9960 6.3587 2.3200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.06 -0.08 0.02 0.03 0.02 0.02 2 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 -0.12 0.05 0.04 3 6 0.02 0.02 -0.02 0.00 0.06 -0.10 -0.01 0.04 -0.03 4 1 0.01 0.02 -0.02 0.33 -0.04 0.01 0.08 0.05 0.02 5 6 -0.02 0.02 0.02 0.00 0.06 0.10 -0.01 -0.04 -0.03 6 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 0.08 -0.05 0.02 7 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 0.03 -0.02 0.02 8 1 0.07 -0.03 0.00 0.51 0.01 0.25 -0.12 -0.05 0.04 9 6 0.03 0.02 -0.01 0.06 0.03 -0.06 -0.02 0.03 0.01 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 -0.02 0.05 0.05 -0.05 0.01 -0.04 -0.02 12 6 -0.03 0.02 0.01 -0.06 0.03 0.06 -0.02 -0.03 0.01 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 0.00 -0.04 0.00 0.07 -0.05 -0.09 0.05 15 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 0.21 0.04 -0.18 16 1 -0.38 0.25 0.15 0.12 0.01 0.07 0.22 0.12 -0.13 17 6 0.05 0.00 -0.08 0.02 -0.02 0.02 0.21 -0.04 -0.18 18 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 0.22 -0.12 -0.13 19 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 0.18 0.07 20 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 -0.18 0.07 21 6 0.00 0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 0.14 22 1 0.00 0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 0.16 23 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.42 0.00 0.20 28 29 30 A A A Frequencies -- 1024.9428 1051.8547 1072.3540 Red. masses -- 2.8536 2.0158 1.8901 Frc consts -- 1.7662 1.3140 1.2806 IR Inten -- 4.6126 5.3974 82.5597 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.04 0.08 0.04 0.04 0.04 -0.01 0.01 2 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 -0.13 0.02 -0.06 3 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 -0.01 0.03 -0.01 4 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 0.03 0.10 0.05 5 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 -0.01 -0.03 -0.01 6 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 0.03 -0.10 0.05 7 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 0.04 0.01 0.01 8 1 -0.19 -0.16 0.33 0.12 0.07 0.08 -0.14 -0.02 -0.06 9 6 -0.03 0.15 0.05 0.10 -0.01 0.14 -0.01 -0.01 0.01 10 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 -0.02 0.05 0.04 11 1 -0.04 0.18 0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 12 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 -0.01 0.01 0.01 13 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 0.05 0.14 -0.04 14 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 -0.02 -0.05 0.04 15 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 16 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 17 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 18 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 19 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 20 8 0.01 0.02 -0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 0.14 0.00 -0.01 22 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 23 1 0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 -0.12 31 32 33 A A A Frequencies -- 1080.2050 1111.3700 1163.9585 Red. masses -- 3.0204 1.7462 1.5056 Frc consts -- 2.0765 1.2708 1.2018 IR Inten -- 1.4161 4.7914 9.4187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 2 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 0.01 0.00 -0.05 3 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 4 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 0.03 0.02 5 6 -0.01 0.00 0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 6 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 -0.03 0.02 7 6 0.01 -0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 8 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 0.01 0.00 -0.05 9 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 10 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 -0.02 0.04 0.02 11 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 0.01 -0.02 -0.01 12 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 13 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 0.01 0.02 -0.01 14 1 -0.03 0.03 0.01 0.11 0.18 -0.08 -0.02 -0.04 0.02 15 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 -0.02 0.03 0.01 16 1 -0.60 -0.08 -0.08 0.05 -0.08 -0.02 -0.07 0.13 0.07 17 6 0.13 0.00 -0.18 -0.02 0.01 0.01 -0.02 -0.03 0.01 18 1 0.60 -0.07 0.07 0.05 0.08 -0.02 -0.07 -0.13 0.07 19 8 0.12 0.05 -0.09 0.01 0.00 0.00 0.03 0.02 0.04 20 8 -0.12 0.05 0.09 0.01 0.00 0.00 0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 -0.01 23 1 0.00 0.28 0.00 -0.03 0.00 0.02 -0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6566 1191.3242 1198.8614 Red. masses -- 1.1788 1.1627 1.9787 Frc consts -- 0.9796 0.9723 1.6756 IR Inten -- 65.2140 0.0073 235.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.02 0.04 0.06 0.01 0.00 0.00 2 1 -0.22 0.02 0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 3 6 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 4 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 5 6 0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 6 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 0.03 0.21 -0.12 7 6 0.00 0.00 0.02 0.02 0.04 -0.06 0.01 0.00 0.00 8 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 9 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 11 1 -0.03 0.01 0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 12 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 14 1 0.14 0.28 -0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 15 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 16 1 0.03 -0.06 -0.07 0.03 0.00 0.01 -0.37 0.35 0.20 17 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 18 1 0.03 0.06 -0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 19 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 20 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 21 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 0.04 23 1 -0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 37 38 39 A A A Frequencies -- 1212.5266 1233.9289 1290.5954 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9328 0.9895 1.0718 IR Inten -- 0.3206 4.8101 3.6968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 4 1 0.00 -0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 7 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 8 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 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 -0.25 0.43 0.28 -0.16 0.48 0.15 12 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 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 0.15 0.22 -0.15 -0.09 -0.42 0.14 15 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 0.01 16 1 -0.03 0.08 0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 17 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 -0.01 18 1 0.03 0.08 -0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 19 8 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 40 41 42 A A A Frequencies -- 1305.0043 1324.0146 1370.2903 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5262 9.8618 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 2 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 3 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 4 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 5 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 6 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 7 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 8 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 9 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 10 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 11 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 12 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 13 1 0.02 0.07 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 14 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 15 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 16 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 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 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 19 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1398 1459.6587 1461.2627 Red. masses -- 1.5824 1.3464 2.8435 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7884 5.4431 58.7606 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 2 1 -0.15 0.05 0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 3 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 0.05 4 1 -0.06 0.40 0.25 0.00 0.01 0.01 -0.01 -0.11 -0.08 5 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 6 1 0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 7 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.06 0.06 -0.05 8 1 0.15 0.05 -0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 9 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 10 1 -0.11 0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 11 1 -0.06 0.18 0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 12 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 13 1 0.06 0.18 -0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 14 1 0.11 0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 15 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 16 1 0.00 0.00 0.00 -0.11 0.15 0.05 0.41 -0.16 -0.17 17 6 0.00 0.00 0.00 -0.04 -0.03 0.04 -0.07 -0.23 0.01 18 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.18 19 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 22 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.01 0.03 23 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.01 -0.07 46 47 48 A A A Frequencies -- 1483.5608 1518.1585 1539.0056 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.7014 0.8048 9.8852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 2 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 3 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 4 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 5 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 6 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 7 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 8 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 9 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 10 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 11 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 12 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 13 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 14 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 15 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 17 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 23 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 49 50 51 A A A Frequencies -- 1568.9776 1573.5017 1613.1420 Red. masses -- 2.7094 1.2313 3.8025 Frc consts -- 3.9296 1.7962 5.8299 IR Inten -- 18.6098 1.2470 1.7832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.09 -0.01 0.02 0.02 -0.08 0.09 0.21 2 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 -0.24 3 6 0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 -0.12 -0.22 4 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 5 6 0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 -0.12 0.21 6 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 7 6 -0.03 -0.08 0.09 -0.01 -0.02 0.02 0.08 0.09 -0.21 8 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 0.24 9 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 10 1 0.31 0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 11 1 0.06 0.04 -0.26 0.01 0.00 -0.06 -0.03 -0.05 0.13 12 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 13 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 0.03 -0.05 -0.13 14 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 15 6 0.00 0.13 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 16 1 0.08 -0.05 -0.13 0.04 -0.02 -0.04 0.02 0.01 0.02 17 6 0.00 -0.13 0.01 -0.01 -0.05 0.01 0.01 0.00 0.00 18 1 0.08 0.05 -0.13 0.04 0.02 -0.04 -0.02 0.01 -0.02 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 0.38 0.00 0.12 -0.67 0.00 -0.19 0.00 0.00 0.00 23 1 0.23 0.00 -0.35 -0.38 0.00 0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7804 3016.5000 3032.3288 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5610 5.6902 5.7451 IR Inten -- 203.7227 36.2111 76.4878 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 10 1 0.00 0.00 0.01 0.09 -0.13 0.36 -0.10 0.16 -0.43 11 1 -0.01 0.00 0.00 -0.53 -0.18 -0.15 0.48 0.16 0.14 12 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 13 1 -0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 14 1 0.00 0.00 0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 3033.4224 3058.2880 3111.3414 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2499 IR Inten -- 3.7419 54.7763 40.9825 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 1 0.00 0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 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 0.37 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 12 6 0.04 0.01 0.05 -0.04 0.00 -0.05 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 -0.11 -0.21 -0.54 0.10 0.19 0.49 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3534 3163.3325 3182.7989 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9945 2.4086 29.6957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 2 1 0.08 0.62 0.03 0.09 0.67 0.03 -0.04 -0.31 -0.02 3 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 4 1 -0.13 -0.16 0.24 -0.09 -0.11 0.16 -0.26 -0.31 0.49 5 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 6 1 0.13 -0.16 -0.24 -0.08 0.10 0.16 0.26 -0.31 -0.49 7 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 8 1 -0.09 0.63 -0.03 0.09 -0.66 0.03 0.04 -0.31 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3198.6304 3240.2598 3259.6430 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9029 IR Inten -- 25.2848 0.3581 8.2220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 16 1 0.00 0.00 0.00 -0.21 -0.44 0.52 -0.20 -0.44 0.51 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 0.21 -0.43 -0.51 -0.21 0.44 0.52 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.907141806.435121945.92866 X 0.99964 0.00000 -0.02685 Y 0.00000 1.00000 -0.00005 Z 0.02685 0.00005 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): 1.95338 0.99906 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507883.6 (Joules/Mol) 121.38710 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.60 189.71 233.97 241.04 (Kelvin) 334.60 380.64 562.75 758.98 790.30 838.18 859.49 1008.57 1071.38 1123.96 1176.31 1177.42 1205.11 1222.08 1247.19 1332.11 1383.31 1383.72 1398.66 1450.47 1463.04 1474.66 1513.38 1542.88 1554.17 1599.01 1674.67 1708.77 1714.05 1724.89 1744.55 1775.35 1856.88 1877.61 1904.96 1971.54 2021.68 2100.12 2102.43 2134.51 2184.29 2214.28 2257.41 2263.92 2320.95 4268.53 4340.07 4362.84 4364.41 4400.19 4476.52 4547.04 4551.32 4579.33 4602.11 4662.01 4689.89 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158435 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.638 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 25.106 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.253 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 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 0.133456D-72 -72.874660 -167.800106 Total V=0 0.126646D+17 16.102593 37.077591 Vib (Bot) 0.280624D-86 -86.551875 -199.293057 Vib (Bot) 1 0.313299D+01 0.495959 1.141989 Vib (Bot) 2 0.184595D+01 0.266220 0.612993 Vib (Bot) 3 0.154541D+01 0.189045 0.435291 Vib (Bot) 4 0.124222D+01 0.094197 0.216897 Vib (Bot) 5 0.120386D+01 0.080577 0.185535 Vib (Bot) 6 0.845969D+00 -0.072645 -0.167272 Vib (Bot) 7 0.732526D+00 -0.135177 -0.311257 Vib (Bot) 8 0.458630D+00 -0.338538 -0.779512 Vib (Bot) 9 0.303872D+00 -0.517309 -1.191149 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252117 Vib (Bot) 11 0.260898D+00 -0.583530 -1.343626 Vib (Bot) 12 0.250633D+00 -0.600961 -1.383764 Vib (V=0) 0.266305D+03 2.425379 5.584641 Vib (V=0) 1 0.367264D+01 0.564978 1.300911 Vib (V=0) 2 0.241247D+01 0.382461 0.880650 Vib (V=0) 3 0.212428D+01 0.327213 0.753435 Vib (V=0) 4 0.183907D+01 0.264598 0.609259 Vib (V=0) 5 0.180357D+01 0.256132 0.589766 Vib (V=0) 6 0.148268D+01 0.171048 0.393853 Vib (V=0) 7 0.138690D+01 0.142046 0.327072 Vib (V=0) 8 0.117848D+01 0.071324 0.164229 Vib (V=0) 9 0.108510D+01 0.035468 0.081669 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026931 0.062012 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645112D+06 5.809635 13.377179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007056 0.000006088 -0.000006794 2 1 0.000003419 -0.000000463 0.000003265 3 6 0.000006400 -0.000000102 0.000000387 4 1 0.000000672 0.000000849 -0.000000160 5 6 -0.000005280 -0.000001419 -0.000005835 6 1 0.000001600 0.000000485 0.000000075 7 6 0.000009489 0.000003525 0.000012803 8 1 -0.000002459 -0.000000520 -0.000003581 9 6 -0.000001601 -0.000003017 -0.000000793 10 1 -0.000000873 0.000001168 -0.000000881 11 1 -0.000000460 0.000000283 -0.000002273 12 6 0.000001279 -0.000001841 -0.000001214 13 1 -0.000000021 -0.000001029 -0.000002336 14 1 -0.000000627 0.000000132 -0.000001488 15 6 -0.000019170 -0.000015837 -0.000004268 16 1 0.000004772 0.000001281 0.000004258 17 6 -0.000009990 -0.000008280 0.000017953 18 1 -0.000007172 0.000001852 -0.000003092 19 8 0.000014587 0.000028443 0.000010960 20 8 0.000010544 0.000013072 -0.000006797 21 6 0.000001413 -0.000018105 -0.000011350 22 1 0.000004681 0.000002902 -0.000000623 23 1 -0.000004148 -0.000009468 0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028443 RMS 0.000007509 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023796 RMS 0.000003509 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 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01925 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13269 0.14273 0.18200 0.19475 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34738 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37096 0.37102 0.40583 Eigenvalues --- 0.42543 0.43451 0.44315 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 -0.56964 -0.56925 0.17309 -0.17305 -0.15257 D76 D30 D4 D37 D10 1 0.15246 -0.12043 0.12037 0.11466 -0.11460 Angle between quadratic step and forces= 74.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020672 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R2 2.61302 0.00000 0.00000 0.00004 0.00004 2.61306 R3 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R4 4.34923 0.00000 0.00000 -0.00092 -0.00092 4.34832 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61310 0.00000 0.00000 -0.00004 -0.00004 2.61306 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R11 4.34755 0.00000 0.00000 0.00077 0.00077 4.34833 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R18 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R19 2.63216 0.00000 0.00000 -0.00003 -0.00003 2.63212 R20 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R21 2.63211 -0.00002 0.00000 0.00001 0.00001 2.63212 R22 2.68431 0.00002 0.00000 0.00008 0.00008 2.68440 R23 2.68447 -0.00001 0.00000 -0.00008 -0.00008 2.68440 R24 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 R25 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 A1 2.07701 0.00000 0.00000 -0.00006 -0.00006 2.07695 A2 2.02373 0.00000 0.00000 -0.00004 -0.00004 2.02368 A3 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A4 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A5 1.69834 0.00000 0.00000 0.00015 0.00015 1.69849 A6 1.64379 0.00000 0.00000 0.00015 0.00015 1.64394 A7 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A8 2.06897 0.00000 0.00000 -0.00004 -0.00004 2.06893 A9 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A11 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A12 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A13 2.07690 0.00000 0.00000 0.00005 0.00005 2.07695 A14 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A15 1.69868 0.00000 0.00000 -0.00019 -0.00019 1.69849 A16 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A17 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A18 1.64405 0.00000 0.00000 -0.00012 -0.00012 1.64394 A19 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A20 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A21 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A22 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A23 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96918 A26 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A31 1.54626 0.00000 0.00000 -0.00021 -0.00021 1.54605 A32 1.86854 0.00000 0.00000 -0.00016 -0.00016 1.86838 A33 1.78493 0.00000 0.00000 -0.00010 -0.00010 1.78483 A34 2.22077 0.00000 0.00000 0.00012 0.00012 2.22089 A35 2.03257 0.00000 0.00000 0.00007 0.00007 2.03264 A36 1.90149 0.00001 0.00000 0.00006 0.00006 1.90156 A37 1.86822 0.00000 0.00000 0.00016 0.00016 1.86838 A38 1.54581 0.00000 0.00000 0.00024 0.00024 1.54605 A39 1.78481 0.00000 0.00000 0.00003 0.00003 1.78483 A40 2.22104 0.00000 0.00000 -0.00016 -0.00016 2.22089 A41 1.90163 0.00000 0.00000 -0.00007 -0.00007 1.90156 A42 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A43 1.84736 -0.00002 0.00000 -0.00015 -0.00015 1.84721 A44 1.84725 0.00000 0.00000 -0.00004 -0.00004 1.84721 A45 1.87262 0.00001 0.00000 -0.00001 -0.00001 1.87260 A46 1.91228 -0.00001 0.00000 -0.00008 -0.00008 1.91220 A47 1.91790 0.00001 0.00000 0.00005 0.00005 1.91795 A48 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A49 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A50 1.93001 0.00000 0.00000 0.00003 0.00003 1.93005 D1 -0.09492 0.00000 0.00000 -0.00028 -0.00028 -0.09520 D2 -2.98712 0.00000 0.00000 -0.00012 -0.00012 -2.98724 D3 -2.81026 0.00000 0.00000 0.00008 0.00008 -2.81018 D4 0.58072 0.00000 0.00000 0.00024 0.00024 0.58096 D5 1.73988 0.00000 0.00000 -0.00018 -0.00018 1.73970 D6 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D7 3.00508 0.00000 0.00000 0.00026 0.00026 3.00534 D8 -1.16955 0.00000 0.00000 0.00028 0.00028 -1.16928 D9 0.83011 0.00000 0.00000 0.00029 0.00029 0.83039 D10 -0.55038 0.00000 0.00000 -0.00009 -0.00009 -0.55047 D11 1.55817 0.00000 0.00000 -0.00008 -0.00008 1.55809 D12 -2.72535 0.00000 0.00000 -0.00007 -0.00007 -2.72542 D13 1.21325 0.00000 0.00000 0.00017 0.00017 1.21343 D14 -2.96138 0.00000 0.00000 0.00018 0.00018 -2.96119 D15 -0.96172 0.00000 0.00000 0.00019 0.00019 -0.96152 D16 3.11057 0.00000 0.00000 0.00009 0.00009 3.11066 D17 -0.92577 0.00000 0.00000 0.00005 0.00005 -0.92572 D18 1.11260 0.00000 0.00000 0.00010 0.00010 1.11270 D19 0.99640 0.00000 0.00000 0.00011 0.00011 0.99651 D20 -3.03993 0.00000 0.00000 0.00007 0.00007 -3.03986 D21 -1.00156 0.00000 0.00000 0.00012 0.00012 -1.00145 D22 -1.12714 0.00000 0.00000 0.00009 0.00009 -1.12706 D23 1.11971 0.00000 0.00000 0.00004 0.00004 1.11975 D24 -3.12511 0.00000 0.00000 0.00009 0.00009 -3.12502 D25 2.89314 0.00000 0.00000 -0.00016 -0.00016 2.89298 D26 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.89283 0.00000 0.00000 -0.00015 -0.00015 -2.89299 D29 2.98733 0.00000 0.00000 -0.00009 -0.00009 2.98724 D30 -0.58121 0.00000 0.00000 0.00025 0.00025 -0.58096 D31 1.15235 0.00000 0.00000 0.00000 0.00000 1.15234 D32 0.09545 0.00000 0.00000 -0.00025 -0.00025 0.09520 D33 2.81009 0.00000 0.00000 0.00009 0.00009 2.81018 D34 -1.73954 0.00000 0.00000 -0.00016 -0.00016 -1.73970 D35 2.72552 0.00000 0.00000 -0.00009 -0.00009 2.72543 D36 -1.55797 0.00000 0.00000 -0.00011 -0.00011 -1.55809 D37 0.55058 0.00000 0.00000 -0.00010 -0.00010 0.55048 D38 -0.83063 0.00000 0.00000 0.00025 0.00025 -0.83039 D39 1.16906 0.00000 0.00000 0.00022 0.00022 1.16928 D40 -3.00557 0.00000 0.00000 0.00023 0.00023 -3.00534 D41 0.96133 0.00000 0.00000 0.00020 0.00020 0.96153 D42 2.96103 0.00000 0.00000 0.00017 0.00017 2.96120 D43 -1.21361 0.00000 0.00000 0.00019 0.00019 -1.21342 D44 3.03979 0.00000 0.00000 0.00008 0.00008 3.03987 D45 -0.99660 0.00000 0.00000 0.00009 0.00009 -0.99651 D46 1.00139 0.00000 0.00000 0.00006 0.00006 1.00145 D47 0.92565 0.00000 0.00000 0.00007 0.00007 0.92572 D48 -3.11074 0.00000 0.00000 0.00009 0.00009 -3.11065 D49 -1.11275 0.00000 0.00000 0.00006 0.00006 -1.11270 D50 -1.11982 0.00000 0.00000 0.00007 0.00007 -1.11975 D51 1.12698 0.00000 0.00000 0.00008 0.00008 1.12706 D52 3.12497 0.00000 0.00000 0.00005 0.00005 3.12502 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -2.09735 0.00000 0.00000 0.00003 0.00003 -2.09732 D55 2.16730 0.00000 0.00000 0.00001 0.00001 2.16731 D56 -2.16735 0.00000 0.00000 0.00003 0.00003 -2.16732 D57 2.01852 0.00000 0.00000 0.00003 0.00003 2.01855 D58 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D59 2.09727 0.00000 0.00000 0.00005 0.00005 2.09731 D60 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D61 -2.01858 0.00000 0.00000 0.00003 0.00003 -2.01855 D62 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D63 -1.77236 0.00000 0.00000 -0.00049 -0.00049 -1.77285 D64 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 D65 1.77331 0.00000 0.00000 -0.00046 -0.00046 1.77285 D66 0.00084 0.00000 0.00000 -0.00084 -0.00084 0.00000 D67 -2.59201 0.00000 0.00000 -0.00039 -0.00039 -2.59240 D68 -1.91799 0.00000 0.00000 0.00005 0.00005 -1.91794 D69 2.59273 0.00000 0.00000 -0.00033 -0.00033 2.59239 D70 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D71 -2.16041 0.00000 0.00000 -0.00025 -0.00025 -2.16065 D72 2.47172 0.00000 0.00000 0.00002 0.00002 2.47174 D73 -0.18673 0.00000 0.00000 -0.00044 -0.00044 -0.18717 D74 2.16023 0.00000 0.00000 0.00043 0.00043 2.16066 D75 0.18690 0.00000 0.00000 0.00027 0.00027 0.18717 D76 -2.47246 0.00000 0.00000 0.00072 0.00072 -2.47174 D77 0.30083 0.00000 0.00000 0.00061 0.00061 0.30144 D78 2.37546 0.00000 0.00000 0.00058 0.00058 2.37604 D79 -1.78385 0.00000 0.00000 0.00060 0.00060 -1.78325 D80 -0.30089 -0.00001 0.00000 -0.00055 -0.00055 -0.30144 D81 -2.37558 0.00000 0.00000 -0.00046 -0.00046 -2.37604 D82 1.78375 0.00001 0.00000 -0.00051 -0.00051 1.78325 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-1.588362D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3015 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0871 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3828 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,15) 2.3006 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4206 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0041 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.951 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.4792 -DE/DX = 0.0 ! ! A4 A(3,1,12) 120.6705 -DE/DX = 0.0 ! ! A5 A(3,1,17) 97.3076 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.1822 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.1306 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.5433 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7623 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7618 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.5393 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1311 -DE/DX = 0.0 ! ! A13 A(5,7,8) 118.9975 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.6664 -DE/DX = 0.0 ! ! A15 A(5,7,15) 97.3272 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.9469 -DE/DX = 0.0 ! ! A17 A(8,7,15) 99.4801 -DE/DX = 0.0 ! ! A18 A(9,7,15) 94.1974 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.1654 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.0577 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8247 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3249 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9623 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.184 -DE/DX = 0.0 ! ! A25 A(1,12,9) 112.8265 -DE/DX = 0.0 ! ! A26 A(1,12,13) 108.0581 -DE/DX = 0.0 ! ! A27 A(1,12,14) 110.1649 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1831 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9631 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3233 -DE/DX = 0.0 ! ! A31 A(7,15,16) 88.5941 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.0593 -DE/DX = 0.0 ! ! A33 A(7,15,19) 102.2689 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2408 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4575 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9476 -DE/DX = 0.0 ! ! A37 A(1,17,15) 107.0414 -DE/DX = 0.0 ! ! A38 A(1,17,18) 88.5683 -DE/DX = 0.0 ! ! A39 A(1,17,20) 102.2619 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2564 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9552 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4621 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8461 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8396 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2931 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5657 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8876 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5599 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.891 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5816 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.4383 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -171.1492 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -161.0162 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 33.2729 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 99.6877 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -66.0232 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 172.1783 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) -67.0105 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) 47.5617 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -31.5345 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) 89.2767 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -156.1511 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 69.5142 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -169.6746 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -55.1024 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) 178.2223 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) -53.0426 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) 63.7473 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 57.0896 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) -174.1753 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) -57.3854 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -64.5805 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 64.1546 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) -179.0555 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 165.7648 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0178 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0001 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -165.7471 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 171.1617 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -33.3007 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 66.0246 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 5.4688 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 161.0065 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -99.6683 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 156.1606 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -89.2652 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 31.5459 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -47.5918 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 66.9824 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -172.2066 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 55.0802 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 169.6544 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -69.5345 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) 174.167 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -57.101 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) 57.3754 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 53.0357 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -178.2324 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -63.756 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -64.1608 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 64.5711 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) 179.0475 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) -0.0019 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) -120.1694 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) 124.1773 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -124.18 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.6526 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0008 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 120.1646 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0029 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6562 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0061 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) -101.5488 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) 109.8918 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) 101.6031 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0483 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -148.5111 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) -109.8928 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 148.5523 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0071 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) -123.7822 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) 141.6191 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -10.6986 -DE/DX = 0.0 ! ! D74 D(1,17,20,21) 123.7718 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 10.7087 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) -141.6613 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 17.2364 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 136.1037 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -102.207 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -17.2397 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -136.1106 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 102.2016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C9H12O2|FHT14|08-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||diene+dioxole2_opt631Gd_opt+freqPM6+631Gd||0,1|C,1.10825283 59,-1.3659674903,0.3594757317|H,0.9711218642,-2.4449835442,0.307750369 3|C,0.7848399023,-0.7043533942,1.5298056874|H,0.3179396701,-1.24342643 56,2.3502614478|C,0.7843875316,0.7070873102,1.5285908198|H,0.317139971 5,1.247263157,2.3481179558|C,1.1070354087,1.3668264825,0.3569432699|H, 0.9693666297,2.4456960838,0.3035169054|C,2.1154247039,0.7788169988,-0. 6082084832|H,1.9443910115,1.1707399422,-1.619866869|H,3.1124521557,1.1 405496098,-0.3213724132|C,2.1160872842,-0.7788448017,-0.6067721113|H,3 .1134464331,-1.1391834206,-0.3193169583|H,1.9453751921,-1.1727914198,- 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BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 9 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 21:49:27 2018.