Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12000. 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.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- diene+dioxole2_opt631Gd ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.09748 -1.50853 -0.28392 H 0.09959 -2.58972 -0.16347 C 1.244 -0.80965 -0.24413 H 2.19473 -1.31065 -0.07584 C 1.244 0.64273 -0.45225 H 2.19473 1.14373 -0.62054 C 0.09748 1.34161 -0.41247 H 0.09958 2.4228 -0.53292 C -1.21161 0.64814 -0.10855 H -1.37794 0.67924 0.98203 H -2.05317 1.18871 -0.55753 C -1.21161 -0.81506 -0.58783 H -1.37793 -0.84616 -1.67842 H -2.05317 -1.35563 -0.13885 C 0.19209 0.75467 1.70568 H -0.60124 1.48402 1.74636 C 0.19213 -0.57544 1.70567 H -0.60114 -1.30484 1.74634 O 1.48727 1.24055 1.57568 O 1.48736 -1.06122 1.57569 C 2.31043 0.08968 1.76808 H 3.12313 0.08972 1.03663 H 2.70734 0.0897 2.79821 Add virtual bond connecting atoms H16 and H10 Dist= 2.56D+00. The following ModRedundant input section has been read: B 7 15 F B 5 7 F B 3 5 F B 1 3 F B 1 17 F B 15 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 estimate D2E/DX2 ! ! R2 R(1,3) 1.3433 Frozen ! ! R3 R(1,12) 1.5123 estimate D2E/DX2 ! ! R4 R(1,17) 2.1996 Frozen ! ! R5 R(3,4) 1.0878 estimate D2E/DX2 ! ! R6 R(3,5) 1.4672 Frozen ! ! R7 R(5,6) 1.0878 estimate D2E/DX2 ! ! R8 R(5,7) 1.3433 Frozen ! ! R9 R(7,8) 1.0879 estimate D2E/DX2 ! ! R10 R(7,9) 1.5123 estimate D2E/DX2 ! ! R11 R(7,15) 2.2 Frozen ! ! R12 R(9,10) 1.1036 estimate D2E/DX2 ! ! R13 R(9,11) 1.0964 estimate D2E/DX2 ! ! R14 R(9,12) 1.5397 estimate D2E/DX2 ! ! R15 R(10,16) 1.3547 estimate D2E/DX2 ! ! R16 R(12,13) 1.1036 estimate D2E/DX2 ! ! R17 R(12,14) 1.0964 estimate D2E/DX2 ! ! R18 R(15,16) 1.0784 estimate D2E/DX2 ! ! R19 R(15,17) 1.3301 Frozen ! ! R20 R(15,19) 1.3894 estimate D2E/DX2 ! ! R21 R(17,18) 1.0784 estimate D2E/DX2 ! ! R22 R(17,20) 1.3894 estimate D2E/DX2 ! ! R23 R(19,21) 1.428 estimate D2E/DX2 ! ! R24 R(20,21) 1.4279 estimate D2E/DX2 ! ! R25 R(21,22) 1.0934 estimate D2E/DX2 ! ! R26 R(21,23) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.806 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.6632 estimate D2E/DX2 ! ! A3 A(3,1,12) 120.4113 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.7265 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.7171 estimate D2E/DX2 ! ! A6 A(4,3,5) 118.5463 estimate D2E/DX2 ! ! A7 A(3,5,6) 118.5463 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.7172 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.7264 estimate D2E/DX2 ! ! A10 A(5,7,8) 120.8061 estimate D2E/DX2 ! ! A11 A(5,7,9) 120.4113 estimate D2E/DX2 ! ! A12 A(8,7,9) 118.6631 estimate D2E/DX2 ! ! A13 A(7,9,10) 108.429 estimate D2E/DX2 ! ! A14 A(7,9,11) 110.859 estimate D2E/DX2 ! ! A15 A(7,9,12) 111.9142 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9678 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5346 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.943 estimate D2E/DX2 ! ! A19 A(9,10,16) 119.201 estimate D2E/DX2 ! ! A20 A(1,12,9) 111.9142 estimate D2E/DX2 ! ! A21 A(1,12,13) 108.429 estimate D2E/DX2 ! ! A22 A(1,12,14) 110.8589 estimate D2E/DX2 ! ! A23 A(9,12,13) 109.5346 estimate D2E/DX2 ! ! A24 A(9,12,14) 109.9431 estimate D2E/DX2 ! ! A25 A(13,12,14) 105.9679 estimate D2E/DX2 ! ! A26 A(16,15,17) 132.5583 estimate D2E/DX2 ! ! A27 A(16,15,19) 116.9221 estimate D2E/DX2 ! ! A28 A(17,15,19) 110.4667 estimate D2E/DX2 ! ! A29 A(10,16,15) 89.9264 estimate D2E/DX2 ! ! A30 A(15,17,18) 132.5588 estimate D2E/DX2 ! ! A31 A(15,17,20) 110.4663 estimate D2E/DX2 ! ! A32 A(18,17,20) 116.9221 estimate D2E/DX2 ! ! A33 A(15,19,21) 104.0589 estimate D2E/DX2 ! ! A34 A(17,20,21) 104.0594 estimate D2E/DX2 ! ! A35 A(19,21,20) 107.4069 estimate D2E/DX2 ! ! A36 A(19,21,22) 109.7737 estimate D2E/DX2 ! ! A37 A(19,21,23) 109.449 estimate D2E/DX2 ! ! A38 A(20,21,22) 109.775 estimate D2E/DX2 ! ! A39 A(20,21,23) 109.4491 estimate D2E/DX2 ! ! A40 A(22,21,23) 110.9164 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.917 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 177.9063 estimate D2E/DX2 ! ! D3 D(12,1,3,4) -176.8901 estimate D2E/DX2 ! ! D4 D(12,1,3,5) 1.9333 estimate D2E/DX2 ! ! D5 D(2,1,12,9) 153.8918 estimate D2E/DX2 ! ! D6 D(2,1,12,13) -85.1809 estimate D2E/DX2 ! ! D7 D(2,1,12,14) 30.7493 estimate D2E/DX2 ! ! D8 D(3,1,12,9) -30.0499 estimate D2E/DX2 ! ! D9 D(3,1,12,13) 90.8773 estimate D2E/DX2 ! ! D10 D(3,1,12,14) -153.1925 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -167.3739 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 13.7776 estimate D2E/DX2 ! ! D13 D(4,3,5,6) 11.4747 estimate D2E/DX2 ! ! D14 D(4,3,5,7) -167.3738 estimate D2E/DX2 ! ! D15 D(3,5,7,8) 177.9063 estimate D2E/DX2 ! ! D16 D(3,5,7,9) 1.9333 estimate D2E/DX2 ! ! D17 D(6,5,7,8) -0.917 estimate D2E/DX2 ! ! D18 D(6,5,7,9) -176.89 estimate D2E/DX2 ! ! D19 D(5,7,9,10) 90.8774 estimate D2E/DX2 ! ! D20 D(5,7,9,11) -153.1924 estimate D2E/DX2 ! ! D21 D(5,7,9,12) -30.0499 estimate D2E/DX2 ! ! D22 D(8,7,9,10) -85.1809 estimate D2E/DX2 ! ! D23 D(8,7,9,11) 30.7493 estimate D2E/DX2 ! ! D24 D(8,7,9,12) 153.8918 estimate D2E/DX2 ! ! D25 D(7,9,10,16) 12.1558 estimate D2E/DX2 ! ! D26 D(11,9,10,16) -106.9042 estimate D2E/DX2 ! ! D27 D(12,9,10,16) 134.5434 estimate D2E/DX2 ! ! D28 D(7,9,12,1) 42.1651 estimate D2E/DX2 ! ! D29 D(7,9,12,13) -78.1193 estimate D2E/DX2 ! ! D30 D(7,9,12,14) 165.8241 estimate D2E/DX2 ! ! D31 D(10,9,12,1) -78.1193 estimate D2E/DX2 ! ! D32 D(10,9,12,13) 161.5963 estimate D2E/DX2 ! ! D33 D(10,9,12,14) 45.5397 estimate D2E/DX2 ! ! D34 D(11,9,12,1) 165.8242 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 45.5398 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -70.5168 estimate D2E/DX2 ! ! D37 D(9,10,16,15) -78.9995 estimate D2E/DX2 ! ! D38 D(17,15,16,10) -36.3576 estimate D2E/DX2 ! ! D39 D(19,15,16,10) 140.7027 estimate D2E/DX2 ! ! D40 D(16,15,17,18) -0.0011 estimate D2E/DX2 ! ! D41 D(16,15,17,20) 177.204 estimate D2E/DX2 ! ! D42 D(19,15,17,18) -177.2035 estimate D2E/DX2 ! ! D43 D(19,15,17,20) 0.0016 estimate D2E/DX2 ! ! D44 D(16,15,19,21) 170.9165 estimate D2E/DX2 ! ! D45 D(17,15,19,21) -11.3943 estimate D2E/DX2 ! ! D46 D(15,17,20,21) 11.392 estimate D2E/DX2 ! ! D47 D(18,17,20,21) -170.9166 estimate D2E/DX2 ! ! D48 D(15,19,21,20) 18.2188 estimate D2E/DX2 ! ! D49 D(15,19,21,22) 137.5259 estimate D2E/DX2 ! ! D50 D(15,19,21,23) -100.5172 estimate D2E/DX2 ! ! D51 D(17,20,21,19) -18.2179 estimate D2E/DX2 ! ! D52 D(17,20,21,22) -137.5242 estimate D2E/DX2 ! ! D53 D(17,20,21,23) 100.518 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 129 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097485 -1.508525 -0.283917 2 1 0 0.099588 -2.589722 -0.163466 3 6 0 1.243998 -0.809647 -0.244132 4 1 0 2.194734 -1.310646 -0.075843 5 6 0 1.243996 0.642731 -0.452252 6 1 0 2.194732 1.143733 -0.620541 7 6 0 0.097483 1.341607 -0.412467 8 1 0 0.099583 2.422805 -0.532918 9 6 0 -1.211608 0.648143 -0.108552 10 1 0 -1.377935 0.679238 0.982032 11 1 0 -2.053168 1.188710 -0.557529 12 6 0 -1.211607 -0.815063 -0.587832 13 1 0 -1.377934 -0.846158 -1.678416 14 1 0 -2.053165 -1.355633 -0.138855 15 6 0 0.192086 0.754675 1.705684 16 1 0 -0.601237 1.484018 1.746358 17 6 0 0.192128 -0.575437 1.705668 18 1 0 -0.601141 -1.304838 1.746339 19 8 0 1.487273 1.240546 1.575679 20 8 0 1.487361 -1.061217 1.575687 21 6 0 2.310431 0.089685 1.768076 22 1 0 3.123125 0.089725 1.036632 23 1 0 2.707341 0.089702 2.798215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087888 0.000000 3 C 1.343319 2.117746 0.000000 4 H 2.116815 2.456288 1.087759 0.000000 5 C 2.443507 3.441194 1.467214 2.204828 0.000000 6 H 3.397975 4.305489 2.204829 2.514095 1.087761 7 C 2.853030 3.939207 2.443507 3.397973 1.343318 8 H 3.939208 5.026124 3.441196 4.305489 2.117747 9 C 2.528971 3.493712 2.858939 3.929515 2.479546 10 H 2.926738 3.765812 3.254964 4.224062 2.988817 11 H 3.460527 4.366485 3.868198 4.952118 3.343720 12 C 1.512275 2.246939 2.479547 3.480071 2.858939 13 H 2.135467 2.741926 2.988818 3.943088 3.254963 14 H 2.160952 2.481517 3.343721 4.248605 3.868197 15 C 3.014885 3.832397 2.712084 3.383782 2.403275 16 H 3.683142 4.553453 3.553567 4.352931 2.991075 17 C 2.199558 2.749467 2.227779 2.779342 2.692021 18 H 2.156734 2.406096 2.758935 3.337258 3.468624 19 O 3.598194 4.429588 2.752123 3.120353 2.128161 20 O 2.364311 2.699425 1.853174 1.813874 2.659925 21 C 3.414979 3.974657 2.448480 2.318264 2.524480 22 H 3.667799 4.214433 2.445474 2.015080 2.460430 23 H 4.343410 4.769826 3.493719 3.237892 3.607319 6 7 8 9 10 6 H 0.000000 7 C 2.116814 0.000000 8 H 2.456288 1.087889 0.000000 9 C 3.480071 1.512275 2.246939 0.000000 10 H 3.943088 2.135467 2.741926 1.103633 0.000000 11 H 4.248605 2.160954 2.481518 1.096365 1.756630 12 C 3.929516 2.528971 3.493712 1.539702 2.173723 13 H 4.224063 2.926738 3.765812 2.173723 3.066727 14 H 4.952119 3.460528 4.366486 2.173535 2.419302 15 C 3.094071 2.200000 2.793305 2.296336 1.730413 16 H 3.679054 2.273546 2.562726 2.124130 1.354668 17 C 3.518126 2.858410 3.742898 2.599811 2.136108 18 H 4.406191 3.485999 4.425082 2.761779 2.263655 19 O 2.309383 2.427849 2.787400 3.235975 2.979413 20 O 3.191488 3.414393 4.302389 3.611510 3.404634 21 C 2.613406 3.349510 3.952957 4.029686 3.816999 22 H 2.172342 3.580727 4.128990 4.518096 4.539830 23 H 3.614089 4.322858 4.831171 4.911142 4.509496 11 12 13 14 15 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419301 1.103633 0.000000 14 H 2.578560 1.096365 1.756630 0.000000 15 C 3.217403 3.113622 4.059527 3.591222 0.000000 16 H 2.739198 3.332681 4.214505 3.704826 1.078405 17 C 3.643574 2.699636 3.740375 3.008706 1.330112 18 H 3.692421 2.461890 3.541573 2.380107 2.207364 19 O 4.133762 4.023712 4.811744 4.713223 1.389418 20 O 4.706180 3.467828 4.341123 3.944827 2.234301 21 C 5.065303 4.332854 5.134018 4.976575 2.221146 22 H 5.526584 4.716718 5.339185 5.501346 3.079087 23 H 5.927165 5.257572 6.132335 5.777352 2.821758 16 17 18 19 20 16 H 0.000000 17 C 2.207360 0.000000 18 H 2.788856 1.078404 0.000000 19 O 2.109570 2.234299 3.296904 0.000000 20 O 3.296906 1.389426 2.109577 2.301763 0.000000 21 C 3.228381 2.221146 3.228377 1.427966 1.427947 22 H 4.039633 3.079090 4.039635 2.071466 2.071466 23 H 3.741284 2.821766 3.741288 2.075476 2.075462 21 22 23 21 C 0.000000 22 H 1.093381 0.000000 23 H 1.103958 1.809986 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 1.031212 -1.436557 0.303668 2 1 0 1.076461 -2.505182 0.104938 3 6 0 0.016218 -0.910329 1.008918 4 1 0 -0.787400 -1.541450 1.381886 5 6 0 -0.019370 0.524198 1.314828 6 1 0 -0.733170 0.880453 2.054283 7 6 0 0.795523 1.381894 0.678582 8 1 0 0.746920 2.449913 0.879770 9 6 0 1.735986 0.888639 -0.398082 10 1 0 1.219025 0.956502 -1.370785 11 1 0 2.614487 1.539768 -0.477344 12 6 0 2.180119 -0.564829 -0.151391 13 1 0 2.962545 -0.584606 0.626699 14 1 0 2.644784 -0.972656 -1.056808 15 6 0 -0.470985 0.812847 -1.027918 16 1 0 0.058194 1.649643 -1.455351 17 6 0 -0.325464 -0.503204 -1.154530 18 1 0 0.363294 -1.109733 -1.720826 19 8 0 -1.480697 1.104796 -0.119222 20 8 0 -1.228906 -1.172636 -0.338344 21 6 0 -2.125681 -0.150583 0.097815 22 1 0 -2.340773 -0.276778 1.162376 23 1 0 -3.052897 -0.195612 -0.499653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0980958 1.3922321 1.1903014 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 702.8467530570 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= 8.71D-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) = -500.272578194 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0061 ********************************************************************** 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 -- -19.18392 -19.17416 -10.29886 -10.23335 -10.23244 Alpha occ. eigenvalues -- -10.17960 -10.17793 -10.17414 -10.16801 -10.16110 Alpha occ. eigenvalues -- -10.15213 -1.13344 -1.03472 -0.84535 -0.78321 Alpha occ. eigenvalues -- -0.74046 -0.73381 -0.66644 -0.63641 -0.60853 Alpha occ. eigenvalues -- -0.58737 -0.55931 -0.51931 -0.49435 -0.48644 Alpha occ. eigenvalues -- -0.46847 -0.45604 -0.43119 -0.42215 -0.40854 Alpha occ. eigenvalues -- -0.39234 -0.38482 -0.37079 -0.36682 -0.36303 Alpha occ. eigenvalues -- -0.32754 -0.31575 -0.30397 -0.22666 -0.20313 Alpha occ. eigenvalues -- -0.16397 Alpha virt. eigenvalues -- -0.00509 0.03917 0.08167 0.09576 0.10778 Alpha virt. eigenvalues -- 0.12114 0.12936 0.13630 0.14097 0.15149 Alpha virt. eigenvalues -- 0.16648 0.17322 0.17932 0.19330 0.19937 Alpha virt. eigenvalues -- 0.20415 0.21549 0.25017 0.26261 0.27993 Alpha virt. eigenvalues -- 0.29457 0.33348 0.35909 0.39584 0.42613 Alpha virt. eigenvalues -- 0.46956 0.48724 0.50820 0.52032 0.53137 Alpha virt. eigenvalues -- 0.54628 0.55774 0.57593 0.58091 0.59987 Alpha virt. eigenvalues -- 0.61309 0.62787 0.65557 0.68068 0.68169 Alpha virt. eigenvalues -- 0.69913 0.73074 0.73710 0.75041 0.78476 Alpha virt. eigenvalues -- 0.80325 0.80890 0.81432 0.82926 0.83826 Alpha virt. eigenvalues -- 0.84523 0.86392 0.87117 0.87865 0.88896 Alpha virt. eigenvalues -- 0.89338 0.91576 0.93423 0.94375 0.95262 Alpha virt. eigenvalues -- 0.96465 0.98653 0.98870 1.04274 1.06221 Alpha virt. eigenvalues -- 1.07637 1.10093 1.12403 1.13814 1.17735 Alpha virt. eigenvalues -- 1.19627 1.23045 1.28713 1.34012 1.36106 Alpha virt. eigenvalues -- 1.38504 1.43444 1.43791 1.45566 1.47373 Alpha virt. eigenvalues -- 1.50864 1.54466 1.55058 1.60206 1.61154 Alpha virt. eigenvalues -- 1.70321 1.73417 1.74880 1.77864 1.81089 Alpha virt. eigenvalues -- 1.87194 1.88789 1.89509 1.92316 1.93245 Alpha virt. eigenvalues -- 1.95646 1.96247 1.98513 2.01391 2.02724 Alpha virt. eigenvalues -- 2.07018 2.07855 2.10689 2.11742 2.13685 Alpha virt. eigenvalues -- 2.18499 2.21083 2.21974 2.22259 2.26202 Alpha virt. eigenvalues -- 2.29890 2.32133 2.35281 2.36258 2.41010 Alpha virt. eigenvalues -- 2.41147 2.44523 2.45376 2.48086 2.52866 Alpha virt. eigenvalues -- 2.53218 2.58502 2.60863 2.65095 2.67322 Alpha virt. eigenvalues -- 2.69293 2.69955 2.72936 2.75258 2.79207 Alpha virt. eigenvalues -- 2.82362 2.86476 2.90985 2.95669 3.00504 Alpha virt. eigenvalues -- 3.12829 3.19639 4.11157 4.28117 4.32215 Alpha virt. eigenvalues -- 4.37760 4.40960 4.43515 4.44700 4.51964 Alpha virt. eigenvalues -- 4.61840 4.65548 4.88923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174118 0.364067 0.623611 -0.033174 -0.031643 0.006089 2 H 0.364067 0.606959 -0.038543 -0.008142 0.005517 -0.000148 3 C 0.623611 -0.038543 5.000002 0.376920 0.474612 -0.057915 4 H -0.033174 -0.008142 0.376920 0.637496 -0.056254 -0.005073 5 C -0.031643 0.005517 0.474612 -0.056254 4.909154 0.371116 6 H 0.006089 -0.000148 -0.057915 -0.005073 0.371116 0.609594 7 C -0.031070 -0.000054 -0.016613 0.005376 0.627930 -0.044028 8 H 0.000018 0.000012 0.005267 -0.000154 -0.035895 -0.007801 9 C -0.029604 0.004515 -0.031797 0.000085 -0.031986 0.006604 10 H 0.002885 -0.000088 0.007158 -0.000009 -0.004935 -0.000423 11 H 0.004325 -0.000141 0.000252 0.000028 0.002775 -0.000097 12 C 0.366090 -0.049642 -0.026684 0.004610 -0.026368 -0.000369 13 H -0.039119 0.001914 -0.008335 0.000036 0.002768 0.000007 14 H -0.038819 -0.003931 0.004199 -0.000201 0.000791 0.000009 15 C -0.033921 0.001346 -0.063898 0.003180 -0.012534 0.000754 16 H 0.001063 -0.000013 0.000864 -0.000030 -0.000280 -0.000372 17 C 0.058966 -0.003696 -0.058025 0.007411 -0.035079 0.002797 18 H -0.025049 -0.000018 -0.008801 -0.000773 0.000243 -0.000033 19 O -0.000261 -0.000045 -0.011186 -0.000336 -0.058033 -0.008381 20 O -0.146388 0.002486 -0.127374 -0.066505 -0.028899 0.000170 21 C 0.009747 0.000171 0.006600 -0.010723 0.006303 -0.004802 22 H 0.002720 -0.000039 0.000286 0.013230 -0.005323 0.004545 23 H -0.000537 0.000005 0.002864 -0.001302 0.001656 -0.000223 7 8 9 10 11 12 1 C -0.031070 0.000018 -0.029604 0.002885 0.004325 0.366090 2 H -0.000054 0.000012 0.004515 -0.000088 -0.000141 -0.049642 3 C -0.016613 0.005267 -0.031797 0.007158 0.000252 -0.026684 4 H 0.005376 -0.000154 0.000085 -0.000009 0.000028 0.004610 5 C 0.627930 -0.035895 -0.031986 -0.004935 0.002775 -0.026368 6 H -0.044028 -0.007801 0.006604 -0.000423 -0.000097 -0.000369 7 C 5.096377 0.369168 0.384450 -0.078642 -0.037932 -0.025206 8 H 0.369168 0.600035 -0.052106 0.003039 -0.004139 0.003852 9 C 0.384450 -0.052106 5.156672 0.394289 0.344520 0.362226 10 H -0.078642 0.003039 0.394289 0.776026 -0.053318 -0.040413 11 H -0.037932 -0.004139 0.344520 -0.053318 0.649160 -0.024175 12 C -0.025206 0.003852 0.362226 -0.040413 -0.024175 5.017145 13 H -0.000975 0.000003 -0.033277 0.006844 -0.005866 0.359954 14 H 0.004453 -0.000142 -0.034674 -0.006998 -0.001065 0.360687 15 C 0.034436 -0.004280 -0.064999 -0.081256 0.006664 -0.010311 16 H -0.009270 -0.000521 -0.046230 -0.018622 0.003128 0.001777 17 C -0.049727 0.001479 -0.022221 -0.031843 0.003601 -0.018987 18 H 0.001904 -0.000020 -0.004554 -0.002414 -0.000224 0.000557 19 O -0.105275 0.000475 -0.002569 0.008939 -0.000366 0.001044 20 O 0.003516 -0.000026 -0.001384 -0.000552 -0.000048 0.004921 21 C 0.005503 0.000224 0.000028 -0.000105 -0.000024 0.000080 22 H 0.001483 -0.000024 0.000227 -0.000008 0.000002 -0.000109 23 H -0.000256 0.000005 -0.000054 0.000067 -0.000001 0.000029 13 14 15 16 17 18 1 C -0.039119 -0.038819 -0.033921 0.001063 0.058966 -0.025049 2 H 0.001914 -0.003931 0.001346 -0.000013 -0.003696 -0.000018 3 C -0.008335 0.004199 -0.063898 0.000864 -0.058025 -0.008801 4 H 0.000036 -0.000201 0.003180 -0.000030 0.007411 -0.000773 5 C 0.002768 0.000791 -0.012534 -0.000280 -0.035079 0.000243 6 H 0.000007 0.000009 0.000754 -0.000372 0.002797 -0.000033 7 C -0.000975 0.004453 0.034436 -0.009270 -0.049727 0.001904 8 H 0.000003 -0.000142 -0.004280 -0.000521 0.001479 -0.000020 9 C -0.033277 -0.034674 -0.064999 -0.046230 -0.022221 -0.004554 10 H 0.006844 -0.006998 -0.081256 -0.018622 -0.031843 -0.002414 11 H -0.005866 -0.001065 0.006664 0.003128 0.003601 -0.000224 12 C 0.359954 0.360687 -0.010311 0.001777 -0.018987 0.000557 13 H 0.612777 -0.040828 0.000358 -0.000046 0.001369 -0.000203 14 H -0.040828 0.630358 0.000455 -0.000068 -0.003786 0.005368 15 C 0.000358 0.000455 5.187156 0.411117 0.565925 -0.040283 16 H -0.000046 -0.000068 0.411117 0.523886 -0.050338 0.000694 17 C 0.001369 -0.003786 0.565925 -0.050338 5.105985 0.387930 18 H -0.000203 0.005368 -0.040283 0.000694 0.387930 0.516136 19 O 0.000009 0.000012 0.170592 -0.030170 -0.040066 0.002499 20 O -0.000237 0.000428 -0.024817 0.002104 0.161379 -0.025574 21 C 0.000010 -0.000042 -0.053690 0.006446 -0.048190 0.005345 22 H 0.000005 -0.000002 0.005975 -0.000186 0.007871 -0.000286 23 H 0.000000 0.000000 0.001205 0.000079 0.002394 0.000133 19 20 21 22 23 1 C -0.000261 -0.146388 0.009747 0.002720 -0.000537 2 H -0.000045 0.002486 0.000171 -0.000039 0.000005 3 C -0.011186 -0.127374 0.006600 0.000286 0.002864 4 H -0.000336 -0.066505 -0.010723 0.013230 -0.001302 5 C -0.058033 -0.028899 0.006303 -0.005323 0.001656 6 H -0.008381 0.000170 -0.004802 0.004545 -0.000223 7 C -0.105275 0.003516 0.005503 0.001483 -0.000256 8 H 0.000475 -0.000026 0.000224 -0.000024 0.000005 9 C -0.002569 -0.001384 0.000028 0.000227 -0.000054 10 H 0.008939 -0.000552 -0.000105 -0.000008 0.000067 11 H -0.000366 -0.000048 -0.000024 0.000002 -0.000001 12 C 0.001044 0.004921 0.000080 -0.000109 0.000029 13 H 0.000009 -0.000237 0.000010 0.000005 0.000000 14 H 0.000012 0.000428 -0.000042 -0.000002 0.000000 15 C 0.170592 -0.024817 -0.053690 0.005975 0.001205 16 H -0.030170 0.002104 0.006446 -0.000186 0.000079 17 C -0.040066 0.161379 -0.048190 0.007871 0.002394 18 H 0.002499 -0.025574 0.005345 -0.000286 0.000133 19 O 8.413030 -0.039118 0.224555 -0.040777 -0.041396 20 O -0.039118 8.614156 0.198662 -0.048566 -0.039912 21 C 0.224555 0.198662 4.769241 0.363522 0.369961 22 H -0.040777 -0.048566 0.363522 0.598036 -0.058954 23 H -0.041396 -0.039912 0.369961 -0.058954 0.611912 Mulliken charges: 1 1 C -0.204115 2 H 0.117510 3 C -0.053464 4 H 0.134304 5 C -0.075636 6 H 0.127979 7 C -0.135549 8 H 0.121531 9 C -0.298162 10 H 0.120381 11 H 0.112941 12 C -0.260709 13 H 0.142833 14 H 0.123795 15 C 0.000828 16 H 0.204987 17 C 0.054849 18 H 0.187424 19 O -0.443176 20 O -0.438424 21 C 0.151178 22 H 0.156373 23 H 0.152324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086605 3 C 0.080840 5 C 0.052343 7 C -0.014018 9 C -0.064841 12 C 0.005918 15 C 0.205815 17 C 0.242273 19 O -0.443176 20 O -0.438424 21 C 0.459875 Electronic spatial extent (au): = 1211.4852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9769 Y= 0.0231 Z= -0.8151 Tot= 1.2725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1371 YY= -65.8758 ZZ= -65.8611 XY= 1.1089 XZ= -4.4544 YZ= 0.2525 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1542 YY= -0.5844 ZZ= -0.5698 XY= 1.1089 XZ= -4.4544 YZ= 0.2525 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.8791 YYY= 2.6513 ZZZ= -4.2662 XYY= 1.5955 XXY= -4.2666 XXZ= 1.9444 XZZ= -7.3922 YZZ= 1.2126 YYZ= -3.7935 XYZ= 1.8669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -781.1146 YYYY= -455.7459 ZZZZ= -338.8127 XXXY= 4.9329 XXXZ= -3.4122 YYYX= 2.0289 YYYZ= 2.7553 ZZZX= -14.1141 ZZZY= 6.5541 XXYY= -224.7179 XXZZ= -189.4302 YYZZ= -130.0720 XXYZ= 1.1604 YYXZ= -6.9296 ZZXY= -2.3679 N-N= 7.028467530570D+02 E-N=-2.571232308814D+03 KE= 4.972440708658D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025601823 -0.001888072 -0.038680899 2 1 0.000722738 -0.000155212 -0.000429428 3 6 0.020812071 0.003491603 -0.095904566 4 1 0.001255224 -0.000469982 -0.036556078 5 6 0.002718832 -0.020033966 -0.056967199 6 1 -0.001982553 -0.001233707 -0.004003814 7 6 -0.024084034 -0.003446496 -0.024844427 8 1 0.000742281 -0.000131452 0.001452769 9 6 -0.037763351 -0.003140154 -0.030754696 10 1 -0.040963346 -0.007900285 -0.038794670 11 1 -0.002601663 -0.000977465 -0.006369204 12 6 0.000310843 0.000887999 -0.012682329 13 1 -0.003015586 0.001167412 0.000426130 14 1 -0.001318842 -0.000440267 0.000816453 15 6 0.033892524 0.029776008 0.046941624 16 1 0.022494337 0.003974830 0.026575940 17 6 -0.016587401 -0.020698821 0.045978275 18 1 0.002840416 0.005900621 0.015052690 19 8 0.031311799 -0.011024277 0.061305948 20 8 0.027055643 0.020701857 0.110595376 21 6 0.008528430 0.007891772 0.039129314 22 1 0.000793229 -0.001437455 0.001049375 23 1 0.000440233 -0.000814492 -0.003336585 ------------------------------------------------------------------- Cartesian Forces: Max 0.110595376 RMS 0.027547876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.250046566 RMS 0.056657633 Search for a local minimum. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00328 0.00544 0.01170 0.01335 0.01534 Eigenvalues --- 0.01548 0.01703 0.01952 0.01980 0.02307 Eigenvalues --- 0.02346 0.02514 0.02746 0.03083 0.04398 Eigenvalues --- 0.05025 0.05702 0.07243 0.07497 0.07599 Eigenvalues --- 0.09268 0.09675 0.10025 0.10785 0.11713 Eigenvalues --- 0.11994 0.13705 0.15955 0.15960 0.15981 Eigenvalues --- 0.15988 0.15997 0.15998 0.18347 0.20624 Eigenvalues --- 0.21969 0.22274 0.23248 0.27484 0.29930 Eigenvalues --- 0.30487 0.31701 0.33248 0.33284 0.34087 Eigenvalues --- 0.34087 0.34425 0.35058 0.35058 0.35073 Eigenvalues --- 0.35073 0.35926 0.36188 0.38613 0.39716 Eigenvalues --- 0.44722 0.469911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.63238886D-01 EMin= 3.27841436D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.25447974 RMS(Int)= 0.02448111 Iteration 2 RMS(Cart)= 0.09137701 RMS(Int)= 0.00450032 Iteration 3 RMS(Cart)= 0.00899767 RMS(Int)= 0.00305664 Iteration 4 RMS(Cart)= 0.00012745 RMS(Int)= 0.00305658 Iteration 5 RMS(Cart)= 0.00000606 RMS(Int)= 0.00305658 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00305658 Iteration 1 RMS(Cart)= 0.00187713 RMS(Int)= 0.00021524 Iteration 2 RMS(Cart)= 0.00017645 RMS(Int)= 0.00022503 Iteration 3 RMS(Cart)= 0.00001908 RMS(Int)= 0.00022727 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00022754 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00011 0.00000 0.00008 0.00009 2.05590 R2 2.53850 -0.00796 0.00000 0.00000 0.00000 2.53850 R3 2.85779 -0.00599 0.00000 -0.00222 -0.00026 2.85752 R4 4.15656 0.22475 0.00000 0.00000 0.00000 4.15656 R5 2.05557 -0.00434 0.00000 -0.00347 -0.00347 2.05210 R6 2.77263 -0.05009 0.00000 0.00000 0.00000 2.77263 R7 2.05557 -0.00168 0.00000 -0.00134 -0.00134 2.05423 R8 2.53850 -0.00937 0.00000 0.00000 0.00000 2.53850 R9 2.05581 -0.00029 0.00000 -0.00023 -0.00023 2.05558 R10 2.85779 -0.05620 0.00000 -0.04882 -0.04807 2.80972 R11 4.15740 0.25005 0.00000 0.00000 0.00000 4.15740 R12 2.08556 -0.14539 0.00000 -0.13623 -0.13940 1.94616 R13 2.07183 0.00412 0.00000 0.00334 0.00334 2.07517 R14 2.90961 -0.06277 0.00000 -0.05374 -0.05634 2.85328 R15 2.55995 -0.00171 0.00000 -0.01548 -0.02039 2.53956 R16 2.08556 0.00000 0.00000 0.00000 0.00000 2.08557 R17 2.07183 0.00156 0.00000 0.00126 0.00126 2.07309 R18 2.03789 0.05361 0.00000 0.04085 0.04170 2.07959 R19 2.51355 0.09543 0.00000 0.00000 0.00000 2.51355 R20 2.62562 0.02667 0.00000 0.02091 0.02084 2.64646 R21 2.03789 -0.00551 0.00000 -0.00435 -0.00434 2.03355 R22 2.62564 0.01237 0.00000 0.01096 0.01115 2.63679 R23 2.69846 0.00047 0.00000 -0.00561 -0.00587 2.69260 R24 2.69843 -0.00406 0.00000 -0.00881 -0.00882 2.68961 R25 2.06619 -0.00011 0.00000 -0.00009 -0.00009 2.06610 R26 2.08618 -0.00296 0.00000 -0.00242 -0.00242 2.08376 A1 2.10846 -0.01476 0.00000 -0.01629 -0.01733 2.09113 A2 2.07106 -0.01549 0.00000 -0.01725 -0.01827 2.05279 A3 2.10157 0.02732 0.00000 0.02967 0.02989 2.13146 A4 2.10707 0.00882 0.00000 0.01111 0.01156 2.11864 A5 2.10691 -0.01231 0.00000 -0.01650 -0.01784 2.08907 A6 2.06902 0.00387 0.00000 0.00595 0.00639 2.07541 A7 2.06902 0.01310 0.00000 0.01506 0.01631 2.08533 A8 2.10691 -0.02711 0.00000 -0.03111 -0.03374 2.07318 A9 2.10707 0.01386 0.00000 0.01587 0.01716 2.12423 A10 2.10846 -0.02104 0.00000 -0.02111 -0.02157 2.08690 A11 2.10157 0.04362 0.00000 0.04516 0.04392 2.14550 A12 2.07106 -0.01954 0.00000 -0.01981 -0.02027 2.05079 A13 1.89244 -0.01334 0.00000 -0.03548 -0.03169 1.86075 A14 1.93485 0.00980 0.00000 0.01466 0.01120 1.94606 A15 1.95327 0.01482 0.00000 0.02662 0.02756 1.98083 A16 1.84949 -0.00219 0.00000 0.00498 0.00875 1.85824 A17 1.91174 -0.02057 0.00000 -0.02577 -0.03496 1.87678 A18 1.91887 0.00963 0.00000 0.01232 0.01517 1.93403 A19 2.08045 0.06144 0.00000 0.01854 0.02087 2.10132 A20 1.95327 -0.02732 0.00000 -0.02401 -0.02842 1.92485 A21 1.89244 -0.00592 0.00000 -0.00395 -0.00204 1.89041 A22 1.93485 0.02493 0.00000 0.02085 0.02170 1.95655 A23 1.91174 0.02069 0.00000 0.01901 0.02084 1.93258 A24 1.91887 -0.00689 0.00000 -0.00764 -0.00687 1.91200 A25 1.84949 -0.00390 0.00000 -0.00275 -0.00335 1.84613 A26 2.31358 0.03345 0.00000 0.02831 0.02006 2.33363 A27 2.04068 -0.00787 0.00000 -0.01491 -0.01519 2.02549 A28 1.92801 -0.02132 0.00000 -0.00779 -0.00750 1.92050 A29 1.56951 0.23623 0.00000 0.21827 0.19629 1.76580 A30 2.31359 0.00789 0.00000 0.00153 -0.00062 2.31297 A31 1.92800 -0.02050 0.00000 -0.00705 -0.00858 1.91942 A32 2.04068 0.01610 0.00000 0.01014 0.00800 2.04867 A33 1.81617 0.01449 0.00000 0.00875 0.00826 1.82443 A34 1.81618 0.02565 0.00000 0.01925 0.01963 1.83581 A35 1.87460 0.00569 0.00000 -0.00861 -0.00914 1.86546 A36 1.91591 0.00823 0.00000 0.01387 0.01392 1.92984 A37 1.91025 -0.00838 0.00000 -0.00678 -0.00657 1.90367 A38 1.91594 -0.00393 0.00000 0.00020 -0.00004 1.91590 A39 1.91025 -0.00008 0.00000 0.00258 0.00306 1.91331 A40 1.93586 -0.00137 0.00000 -0.00152 -0.00152 1.93434 D1 -0.01601 0.00163 0.00000 0.00235 0.00213 -0.01387 D2 3.10505 0.02411 0.00000 0.03496 0.03508 3.14013 D3 -3.08731 0.05157 0.00000 0.06814 0.06898 -3.01833 D4 0.03374 0.07405 0.00000 0.10075 0.10193 0.13567 D5 2.68592 0.00378 0.00000 0.00735 0.00637 2.69229 D6 -1.48669 0.00845 0.00000 0.01331 0.01321 -1.47347 D7 0.53668 0.01413 0.00000 0.01927 0.02013 0.55681 D8 -0.52447 -0.04513 0.00000 -0.05706 -0.05910 -0.58357 D9 1.58611 -0.04046 0.00000 -0.05110 -0.05225 1.53385 D10 -2.67371 -0.03478 0.00000 -0.04514 -0.04533 -2.71905 D11 -2.92122 -0.03166 0.00000 -0.04451 -0.04521 -2.96644 D12 0.24047 -0.02363 0.00000 -0.03470 -0.03378 0.20669 D13 0.20027 -0.00960 0.00000 -0.01253 -0.01301 0.18726 D14 -2.92122 -0.00157 0.00000 -0.00272 -0.00158 -2.92280 D15 3.10505 -0.00689 0.00000 -0.00657 -0.00937 3.09568 D16 0.03374 -0.05732 0.00000 -0.07722 -0.07892 -0.04518 D17 -0.01601 0.00134 0.00000 0.00347 0.00236 -0.01365 D18 -3.08731 -0.04910 0.00000 -0.06718 -0.06719 3.12868 D19 1.58611 0.04110 0.00000 0.05781 0.05111 1.63722 D20 -2.67371 0.03609 0.00000 0.05118 0.04915 -2.62456 D21 -0.52447 0.06636 0.00000 0.09694 0.09882 -0.42565 D22 -1.48669 -0.00814 0.00000 -0.01122 -0.01696 -1.50365 D23 0.53668 -0.01314 0.00000 -0.01785 -0.01893 0.51775 D24 2.68592 0.01713 0.00000 0.02791 0.03074 2.71666 D25 0.21216 0.00963 0.00000 0.01712 0.01061 0.22276 D26 -1.86583 0.00616 0.00000 0.01543 0.00909 -1.85674 D27 2.34822 0.00667 0.00000 0.01146 0.00456 2.35278 D28 0.73592 -0.03631 0.00000 -0.04798 -0.04756 0.68836 D29 -1.36344 -0.02515 0.00000 -0.04030 -0.04034 -1.40378 D30 2.89418 -0.02844 0.00000 -0.04357 -0.04434 2.84983 D31 -1.36344 -0.01528 0.00000 -0.00325 -0.00179 -1.36523 D32 2.82039 -0.00412 0.00000 0.00443 0.00543 2.82582 D33 0.79482 -0.00741 0.00000 0.00116 0.00143 0.79624 D34 2.89418 -0.00627 0.00000 -0.00144 -0.00055 2.89363 D35 0.79482 0.00489 0.00000 0.00624 0.00668 0.80150 D36 -1.23075 0.00160 0.00000 0.00297 0.00267 -1.22808 D37 -1.37880 -0.05302 0.00000 -0.01214 -0.00417 -1.38297 D38 -0.63456 0.11713 0.00000 0.17309 0.17925 -0.45531 D39 2.45573 0.23474 0.00000 0.32819 0.33205 2.78777 D40 -0.00002 0.06066 0.00000 0.07995 0.07914 0.07913 D41 3.09279 0.15342 0.00000 0.20246 0.20173 -2.98866 D42 -3.09278 -0.05146 0.00000 -0.06741 -0.06672 3.12368 D43 0.00003 0.04131 0.00000 0.05509 0.05587 0.05589 D44 2.98306 -0.11847 0.00000 -0.15881 -0.15567 2.82739 D45 -0.19887 -0.02449 0.00000 -0.03576 -0.03730 -0.23617 D46 0.19883 -0.03854 0.00000 -0.04874 -0.04955 0.14928 D47 -2.98306 0.03803 0.00000 0.05228 0.05198 -2.93107 D48 0.31798 0.00304 0.00000 0.00303 0.00394 0.32191 D49 2.40028 0.00630 0.00000 0.00599 0.00626 2.40654 D50 -1.75436 0.00448 0.00000 0.00862 0.00903 -1.74533 D51 -0.31796 0.01831 0.00000 0.02626 0.02603 -0.29193 D52 -2.40025 0.00726 0.00000 0.01454 0.01471 -2.38554 D53 1.75437 0.01152 0.00000 0.01464 0.01465 1.76902 Item Value Threshold Converged? Maximum Force 0.239210 0.000450 NO RMS Force 0.047062 0.000300 NO Maximum Displacement 1.483095 0.001800 NO RMS Displacement 0.323638 0.001200 NO Predicted change in Energy=-2.870488D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121735 -1.530642 -0.374753 2 1 0 -0.172222 -2.608790 -0.238201 3 6 0 1.072573 -0.928368 -0.498854 4 1 0 1.998583 -1.493752 -0.453337 5 6 0 1.137575 0.525569 -0.684755 6 1 0 2.084842 0.989441 -0.947786 7 6 0 0.025671 1.253182 -0.487901 8 1 0 0.069493 2.336146 -0.580128 9 6 0 -1.287037 0.646028 -0.143148 10 1 0 -1.356604 0.658760 0.884285 11 1 0 -2.121990 1.252078 -0.519246 12 6 0 -1.422169 -0.789753 -0.590407 13 1 0 -1.677562 -0.842447 -1.662790 14 1 0 -2.258953 -1.261959 -0.060976 15 6 0 0.389385 0.727189 1.617103 16 1 0 -0.493364 1.384296 1.615330 17 6 0 0.557656 -0.586290 1.491978 18 1 0 -0.127033 -1.391166 1.288562 19 8 0 1.613244 1.342047 1.909271 20 8 0 1.883487 -0.925094 1.764607 21 6 0 2.477076 0.266894 2.267138 22 1 0 3.465991 0.403962 1.821452 23 1 0 2.546639 0.211097 3.366206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087933 0.000000 3 C 1.343319 2.107433 0.000000 4 H 2.122094 2.449896 1.085922 0.000000 5 C 2.431042 3.426250 1.467214 2.207385 0.000000 6 H 3.398260 4.306405 2.214548 2.533411 1.087050 7 C 2.790019 3.875092 2.419769 3.382192 1.343318 8 H 3.876957 4.962634 3.416112 4.290173 2.104741 9 C 2.479811 3.441757 2.858847 3.933215 2.487286 10 H 2.811327 3.652344 3.214489 4.204737 2.949670 11 H 3.430077 4.334384 3.867814 4.952075 3.343646 12 C 1.512135 2.235020 2.500266 3.495132 2.879455 13 H 2.133835 2.723137 2.987536 3.924413 3.279179 14 H 2.176775 2.489942 3.376697 4.281856 3.888542 15 C 3.053937 3.858278 2.772163 3.436396 2.428784 16 H 3.549000 4.414006 3.502905 4.332707 2.947502 17 C 2.199558 2.759846 2.084602 2.585345 2.512111 18 H 1.669160 1.953370 2.201838 2.750087 3.027719 19 O 4.059465 4.838248 3.353531 3.711086 2.760773 20 O 2.994071 3.327464 2.404339 2.292574 2.942819 21 C 4.118803 4.643820 3.324453 3.275639 3.251899 22 H 4.630095 5.153197 3.589898 3.305944 3.423066 23 H 4.914127 5.323130 4.290680 4.218505 4.300539 6 7 8 9 10 6 H 0.000000 7 C 2.126320 0.000000 8 H 2.451615 1.087767 0.000000 9 C 3.483525 1.486840 2.210797 0.000000 10 H 3.912720 2.036397 2.644216 1.029864 0.000000 11 H 4.236751 2.147890 2.445712 1.098131 1.705210 12 C 3.948718 2.506058 3.463583 1.509890 2.068140 13 H 4.245318 2.945000 3.785209 2.162725 2.973924 14 H 4.972302 3.424573 4.317121 2.142846 2.323126 15 C 3.085775 2.200000 2.742061 2.432172 1.894777 16 H 3.656860 2.170293 2.458224 2.065721 1.343880 17 C 3.281413 2.754376 3.615599 2.755928 2.363013 18 H 3.944735 3.189313 4.174144 2.746919 2.424352 19 O 2.917106 2.876581 3.093300 3.620566 3.215194 20 O 3.326119 3.642823 4.407271 4.019972 3.712377 21 C 3.318381 3.817380 4.264408 4.485729 4.094257 22 H 3.149450 4.229667 4.586624 5.148740 4.919413 23 H 4.407902 4.721796 5.121097 5.215535 4.647110 11 12 13 14 15 11 H 0.000000 12 C 2.159603 0.000000 13 H 2.427394 1.103634 0.000000 14 H 2.559131 1.097034 1.754940 0.000000 15 C 3.338637 3.233564 4.182550 3.712997 0.000000 16 H 2.688181 3.233333 4.136035 3.595827 1.100472 17 C 3.821665 2.880526 3.874839 3.286561 1.330112 18 H 3.772898 2.359999 3.378714 2.526466 2.205007 19 O 4.456205 4.472884 5.325508 5.065237 1.400445 20 O 5.099010 4.061005 4.943172 4.539387 2.232518 21 C 5.466802 4.948350 5.825460 5.494313 2.234473 22 H 6.117491 5.579975 6.336372 6.252504 3.100281 23 H 6.162505 5.692795 6.651664 6.083517 2.824793 16 17 18 19 20 16 H 0.000000 17 C 2.236754 0.000000 18 H 2.818540 1.076106 0.000000 19 O 2.127437 2.237606 3.299136 0.000000 20 O 3.317376 1.395328 2.118025 2.287769 0.000000 21 C 3.239900 2.238965 3.238543 1.424860 1.423278 22 H 4.084120 3.089913 4.051701 2.078554 2.067351 23 H 3.699132 2.846859 3.745981 2.067107 2.072636 21 22 23 21 C 0.000000 22 H 1.093333 0.000000 23 H 1.102680 1.807947 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 1.382781 -1.373548 0.011424 2 1 0 1.492672 -2.400041 -0.331849 3 6 0 0.484586 -1.081291 0.966587 4 1 0 -0.149741 -1.848586 1.400308 5 6 0 0.339830 0.303633 1.428915 6 1 0 -0.263372 0.513705 2.308515 7 6 0 0.930506 1.284940 0.727031 8 1 0 0.796006 2.319939 1.033502 9 6 0 1.773936 1.027419 -0.470050 10 1 0 1.155062 1.108385 -1.289232 11 1 0 2.549582 1.795652 -0.588719 12 6 0 2.380294 -0.355176 -0.492994 13 1 0 3.276269 -0.399491 0.149870 14 1 0 2.729111 -0.586257 -1.507101 15 6 0 -0.631698 0.794468 -0.742308 16 1 0 -0.071756 1.642579 -1.164460 17 6 0 -0.479122 -0.525755 -0.796425 18 1 0 0.283232 -1.152864 -1.224856 19 8 0 -1.824716 1.112929 -0.081599 20 8 0 -1.592739 -1.157416 -0.241624 21 6 0 -2.539855 -0.118015 -0.021766 22 1 0 -3.006306 -0.244042 0.959008 23 1 0 -3.298664 -0.133133 -0.821693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2149582 1.1193342 0.9726794 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.3971469102 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= 9.67D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997751 -0.042928 -0.046707 -0.021631 Ang= -7.69 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) = -500.344689926 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0069 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 -0.001743804 -0.012105023 -0.054244743 2 1 0.000858970 -0.002008139 0.001145721 3 6 0.026592617 0.018741641 -0.076589169 4 1 -0.004056787 0.000173131 -0.003204552 5 6 0.013202028 -0.020742402 -0.049976500 6 1 -0.001525423 -0.000682053 0.000668712 7 6 0.008714242 0.015087430 -0.020524667 8 1 0.000223686 0.000578363 0.000511119 9 6 -0.029101228 0.002468587 -0.058419864 10 1 -0.033134287 -0.005036286 0.029608599 11 1 -0.000320695 -0.001461466 -0.003886504 12 6 -0.000950689 -0.007647314 -0.005385494 13 1 0.003109852 -0.002346946 0.001105726 14 1 0.000974851 -0.002233377 0.000148215 15 6 -0.000121375 0.036221634 0.057932210 16 1 0.035297731 -0.006628805 0.025816325 17 6 -0.026903158 -0.016631731 0.100235034 18 1 0.000989723 0.009341422 0.051141282 19 8 0.011113879 -0.006350806 -0.000136841 20 8 0.004091527 -0.003796820 0.002210500 21 6 -0.008017396 0.006859865 0.001782971 22 1 0.000086943 0.000741537 -0.000612239 23 1 0.000618792 -0.002542444 0.000674158 ------------------------------------------------------------------- Cartesian Forces: Max 0.100235034 RMS 0.024368042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.270692910 RMS 0.045245274 Search for a local minimum. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.21D-02 DEPred=-2.87D-01 R= 2.51D-01 Trust test= 2.51D-01 RLast= 6.09D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00403 0.00579 0.01197 0.01340 0.01531 Eigenvalues --- 0.01587 0.01951 0.01959 0.02009 0.02243 Eigenvalues --- 0.02340 0.02698 0.02819 0.03399 0.04435 Eigenvalues --- 0.05218 0.05746 0.07348 0.07641 0.07690 Eigenvalues --- 0.09044 0.09890 0.10047 0.11075 0.11647 Eigenvalues --- 0.11994 0.15391 0.15824 0.15867 0.15986 Eigenvalues --- 0.15992 0.16000 0.16042 0.18540 0.21708 Eigenvalues --- 0.22221 0.22895 0.23816 0.28353 0.30052 Eigenvalues --- 0.30661 0.33248 0.33283 0.34086 0.34087 Eigenvalues --- 0.34425 0.35057 0.35058 0.35069 0.35073 Eigenvalues --- 0.35468 0.36162 0.38602 0.39667 0.44704 Eigenvalues --- 0.46795 1.583471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24784658D-01 EMin= 4.03458035D-03 Quartic linear search produced a step of -0.33693. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.14397477 RMS(Int)= 0.03791036 Iteration 2 RMS(Cart)= 0.16173172 RMS(Int)= 0.02458703 Iteration 3 RMS(Cart)= 0.13419520 RMS(Int)= 0.01504307 Iteration 4 RMS(Cart)= 0.03096741 RMS(Int)= 0.01376108 Iteration 5 RMS(Cart)= 0.00797602 RMS(Int)= 0.01374509 Iteration 6 RMS(Cart)= 0.00184743 RMS(Int)= 0.01374436 Iteration 7 RMS(Cart)= 0.00044457 RMS(Int)= 0.01374432 Iteration 8 RMS(Cart)= 0.00010609 RMS(Int)= 0.01374432 Iteration 9 RMS(Cart)= 0.00002537 RMS(Int)= 0.01374432 Iteration 10 RMS(Cart)= 0.00000606 RMS(Int)= 0.01374432 Iteration 11 RMS(Cart)= 0.00000145 RMS(Int)= 0.01374432 Iteration 12 RMS(Cart)= 0.00000035 RMS(Int)= 0.01374432 Iteration 1 RMS(Cart)= 0.00652372 RMS(Int)= 0.00093797 Iteration 2 RMS(Cart)= 0.00065560 RMS(Int)= 0.00097883 Iteration 3 RMS(Cart)= 0.00007605 RMS(Int)= 0.00098809 Iteration 4 RMS(Cart)= 0.00000884 RMS(Int)= 0.00098920 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00098933 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00098935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05590 0.00209 -0.00003 0.00141 0.00140 2.05730 R2 2.53850 0.01402 0.00000 0.00000 0.00000 2.53850 R3 2.85752 0.03749 0.00009 0.02933 0.02760 2.88512 R4 4.15656 0.10261 0.00000 0.00000 0.00000 4.15656 R5 2.05210 -0.00368 0.00117 -0.00558 -0.00441 2.04768 R6 2.77263 -0.04335 0.00000 0.00000 0.00000 2.77263 R7 2.05423 -0.00178 0.00045 -0.00239 -0.00192 2.05231 R8 2.53850 0.01159 0.00000 0.00000 0.00000 2.53850 R9 2.05558 0.00054 0.00008 0.00013 0.00022 2.05580 R10 2.80972 0.03262 0.01619 -0.02068 -0.00300 2.80672 R11 4.15740 0.13293 0.00000 0.00000 0.00000 4.15740 R12 1.94616 0.05896 0.04697 -0.11098 -0.08349 1.86268 R13 2.07517 0.00077 -0.00112 0.00361 0.00249 2.07766 R14 2.85328 0.00602 0.01898 -0.04909 -0.04387 2.80941 R15 2.53956 -0.00731 0.00687 -0.05648 -0.06220 2.47736 R16 2.08557 -0.00168 0.00000 -0.00110 -0.00107 2.08450 R17 2.07309 0.00029 -0.00043 0.00137 0.00096 2.07405 R18 2.07959 -0.06452 -0.01405 -0.00658 -0.00731 2.07228 R19 2.51355 0.02975 0.00000 0.00000 0.00000 2.51355 R20 2.64646 -0.00306 -0.00702 0.01835 0.01164 2.65810 R21 2.03355 -0.01728 0.00146 -0.01482 -0.01333 2.02022 R22 2.63679 0.00366 -0.00376 0.01322 0.00920 2.64599 R23 2.69260 -0.00077 0.00198 -0.00699 -0.00461 2.68798 R24 2.68961 0.01150 0.00297 -0.00237 0.00006 2.68967 R25 2.06610 0.00042 0.00003 0.00018 0.00022 2.06632 R26 2.08376 0.00084 0.00081 -0.00170 -0.00084 2.08293 A1 2.09113 -0.01148 0.00584 -0.02780 -0.02355 2.06758 A2 2.05279 -0.00849 0.00616 -0.02716 -0.02307 2.02972 A3 2.13146 0.01761 -0.01007 0.04590 0.03796 2.16943 A4 2.11864 0.00433 -0.00390 0.01624 0.01050 2.12914 A5 2.08907 -0.01193 0.00601 -0.03146 -0.02209 2.06699 A6 2.07541 0.00749 -0.00215 0.01471 0.01044 2.08585 A7 2.08533 0.00505 -0.00549 0.02191 0.01976 2.10509 A8 2.07318 -0.00994 0.01137 -0.04496 -0.04117 2.03201 A9 2.12423 0.00506 -0.00578 0.02289 0.02096 2.14519 A10 2.08690 -0.02538 0.00727 -0.04255 -0.03158 2.05531 A11 2.14550 0.05066 -0.01480 0.08365 0.06185 2.20735 A12 2.05079 -0.02526 0.00683 -0.04104 -0.03241 2.01838 A13 1.86075 -0.00074 0.01068 -0.04783 -0.01929 1.84146 A14 1.94606 0.00496 -0.00377 0.00363 -0.01222 1.93383 A15 1.98083 -0.04485 -0.00929 -0.00476 0.00049 1.98132 A16 1.85824 -0.05019 -0.00295 -0.03336 -0.01523 1.84300 A17 1.87678 0.06606 0.01178 0.03559 -0.00413 1.87265 A18 1.93403 0.02550 -0.00511 0.04192 0.04539 1.97942 A19 2.10132 -0.11309 -0.00703 -0.15322 -0.13226 1.96905 A20 1.92485 0.00361 0.00958 -0.02425 -0.02879 1.89606 A21 1.89041 -0.02899 0.00069 -0.02747 -0.01815 1.87226 A22 1.95655 0.02295 -0.00731 0.03970 0.03283 1.98938 A23 1.93258 0.01273 -0.00702 0.02704 0.02591 1.95849 A24 1.91200 -0.01136 0.00231 -0.01084 -0.00642 1.90558 A25 1.84613 0.00113 0.00113 -0.00247 -0.00320 1.84293 A26 2.33363 -0.09285 -0.00676 -0.08552 -0.08508 2.24856 A27 2.02549 0.07332 0.00512 0.06164 0.05974 2.08523 A28 1.92050 0.01617 0.00253 0.01152 0.01363 1.93413 A29 1.76580 -0.14704 -0.06613 -0.04087 -0.15276 1.61304 A30 2.31297 0.00487 0.00021 0.00039 -0.00065 2.31232 A31 1.91942 -0.01499 0.00289 -0.01941 -0.01637 1.90305 A32 2.04867 0.00838 -0.00270 0.01118 0.00822 2.05689 A33 1.82443 -0.01081 -0.00278 -0.00391 -0.00694 1.81749 A34 1.83581 -0.00083 -0.00661 0.01693 0.01090 1.84671 A35 1.86546 0.01444 0.00308 0.00050 0.00310 1.86856 A36 1.92984 -0.00374 -0.00469 0.01039 0.00606 1.93590 A37 1.90367 -0.00185 0.00221 -0.00633 -0.00428 1.89939 A38 1.91590 0.00219 0.00001 0.00390 0.00272 1.91862 A39 1.91331 -0.01105 -0.00103 -0.00697 -0.00659 1.90672 A40 1.93434 0.00033 0.00051 -0.00160 -0.00108 1.93326 D1 -0.01387 -0.00769 -0.00072 -0.00753 -0.00874 -0.02261 D2 3.14013 0.00258 -0.01182 0.04091 0.03197 -3.11109 D3 -3.01833 0.01368 -0.02324 0.07389 0.05564 -2.96269 D4 0.13567 0.02395 -0.03434 0.12234 0.09635 0.23202 D5 2.69229 -0.00116 -0.00215 0.00837 0.00284 2.69513 D6 -1.47347 -0.00169 -0.00445 0.00935 0.00620 -1.46728 D7 0.55681 -0.00510 -0.00678 0.01203 0.00946 0.56627 D8 -0.58357 -0.02237 0.01991 -0.07157 -0.06045 -0.64402 D9 1.53385 -0.02289 0.01761 -0.07058 -0.05709 1.47677 D10 -2.71905 -0.02631 0.01527 -0.06791 -0.05383 -2.77287 D11 -2.96644 -0.00690 0.01523 -0.05321 -0.04449 -3.01092 D12 0.20669 -0.01283 0.01138 -0.04769 -0.03187 0.17482 D13 0.18726 0.00313 0.00438 -0.00598 -0.00482 0.18244 D14 -2.92280 -0.00281 0.00053 -0.00047 0.00780 -2.91500 D15 3.09568 0.02074 0.00316 0.01414 -0.00108 3.09460 D16 -0.04518 -0.01173 0.02659 -0.08862 -0.07552 -0.12070 D17 -0.01365 0.01468 -0.00079 0.01984 0.01192 -0.00173 D18 3.12868 -0.01780 0.02264 -0.08292 -0.06252 3.06616 D19 1.63722 0.08191 -0.01722 0.13984 0.08468 1.72190 D20 -2.62456 0.02409 -0.01656 0.07404 0.04982 -2.57474 D21 -0.42565 0.02670 -0.03330 0.12998 0.10186 -0.32379 D22 -1.50365 0.05007 0.00572 0.03908 0.01161 -1.49204 D23 0.51775 -0.00775 0.00638 -0.02671 -0.02324 0.49451 D24 2.71666 -0.00514 -0.01036 0.02922 0.02879 2.74545 D25 0.22276 -0.06012 -0.00357 -0.11167 -0.12511 0.09766 D26 -1.85674 -0.04008 -0.00306 -0.07484 -0.09448 -1.95122 D27 2.35278 -0.07733 -0.00154 -0.12450 -0.13727 2.21551 D28 0.68836 -0.02798 0.01602 -0.07843 -0.05674 0.63162 D29 -1.40378 -0.00233 0.01359 -0.04582 -0.03171 -1.43548 D30 2.84983 -0.00434 0.01494 -0.05210 -0.03910 2.81074 D31 -1.36523 -0.04420 0.00060 -0.03984 -0.03058 -1.39581 D32 2.82582 -0.01856 -0.00183 -0.00723 -0.00555 2.82027 D33 0.79624 -0.02057 -0.00048 -0.01351 -0.01294 0.78330 D34 2.89363 -0.03592 0.00018 -0.04294 -0.03452 2.85911 D35 0.80150 -0.01027 -0.00225 -0.01034 -0.00949 0.79201 D36 -1.22808 -0.01228 -0.00090 -0.01662 -0.01688 -1.24495 D37 -1.38297 -0.27069 0.00141 -0.34265 -0.25040 -1.63337 D38 -0.45531 -0.13696 -0.06039 -0.06516 -0.08229 -0.53760 D39 2.78777 -0.09199 -0.11188 0.10816 0.02142 2.80919 D40 0.07913 -0.00434 -0.02667 0.05145 0.01266 0.09178 D41 -2.98866 0.02556 -0.06797 0.18717 0.10524 -2.88342 D42 3.12368 -0.04441 0.02248 -0.11169 -0.08124 3.04244 D43 0.05589 -0.01451 -0.01882 0.02403 0.01134 0.06723 D44 2.82739 -0.02452 0.05245 -0.14743 -0.09311 2.73428 D45 -0.23617 0.01741 0.01257 -0.00763 -0.00051 -0.23667 D46 0.14928 0.00555 0.01670 -0.03001 -0.01707 0.13221 D47 -2.93107 0.03033 -0.01751 0.08287 0.06027 -2.87080 D48 0.32191 -0.01253 -0.00133 -0.01335 -0.01182 0.31009 D49 2.40654 -0.00328 -0.00211 -0.00251 -0.00319 2.40335 D50 -1.74533 -0.00651 -0.00304 -0.00200 -0.00347 -1.74880 D51 -0.29193 0.00191 -0.00877 0.02304 0.01483 -0.27710 D52 -2.38554 -0.00334 -0.00496 0.00809 0.00415 -2.38139 D53 1.76902 0.00198 -0.00493 0.01207 0.00799 1.77700 Item Value Threshold Converged? Maximum Force 0.252967 0.000450 NO RMS Force 0.043194 0.000300 NO Maximum Displacement 1.710574 0.001800 NO RMS Displacement 0.408148 0.001200 NO Predicted change in Energy=-1.627500D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236279 -1.316016 -0.299737 2 1 0 0.378211 -2.371132 -0.072138 3 6 0 1.306034 -0.590352 -0.665172 4 1 0 2.299679 -1.019298 -0.718440 5 6 0 1.120995 0.840108 -0.933982 6 1 0 1.930679 1.434484 -1.347019 7 6 0 -0.068471 1.363387 -0.593610 8 1 0 -0.213349 2.431331 -0.741921 9 6 0 -1.256126 0.614795 -0.108777 10 1 0 -1.242190 0.705414 0.872635 11 1 0 -2.185470 1.101727 -0.437423 12 6 0 -1.208886 -0.838349 -0.419165 13 1 0 -1.541826 -1.056055 -1.448005 14 1 0 -1.910145 -1.370150 0.236592 15 6 0 0.405866 0.681433 1.443531 16 1 0 -0.297334 1.509776 1.295569 17 6 0 0.149441 -0.581763 1.771829 18 1 0 -0.763243 -1.123467 1.900044 19 8 0 1.783892 0.950286 1.528981 20 8 0 1.338773 -1.198193 2.179330 21 6 0 2.310818 -0.160542 2.244306 22 1 0 3.249952 -0.501235 1.799795 23 1 0 2.459968 0.132240 3.296427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088676 0.000000 3 C 1.343319 2.093734 0.000000 4 H 2.126257 2.436637 1.083587 0.000000 5 C 2.415339 3.406842 1.467214 2.212045 0.000000 6 H 3.396033 4.303276 2.225996 2.559749 1.086033 7 C 2.712644 3.797116 2.389870 3.361681 1.343318 8 H 3.800040 4.884896 3.383044 4.268805 2.085510 9 C 2.447810 3.404139 2.885588 3.960517 2.526349 10 H 2.765232 3.603253 3.246122 4.248645 2.977693 11 H 3.424808 4.332048 3.886592 4.969333 3.353763 12 C 1.526739 2.233547 2.539063 3.525951 2.917294 13 H 2.132547 2.703513 2.989986 3.910342 3.309120 14 H 2.213078 2.516714 3.430024 4.331027 3.929796 15 C 2.656604 3.408250 2.621901 3.339630 2.487801 16 H 3.288593 4.169944 3.290263 4.146917 2.725988 17 C 2.199558 2.579611 2.697546 3.319096 3.207343 18 H 2.423872 2.597900 3.338630 4.030980 3.929082 19 O 3.297793 3.946053 2.723274 3.032523 2.552991 20 O 2.715722 2.714326 2.908906 3.058171 3.727575 21 C 3.480084 3.739998 3.107956 3.084712 3.538149 22 H 3.762197 3.904811 3.140513 2.740970 3.715534 23 H 4.469299 4.684849 4.189030 4.179819 4.493360 6 7 8 9 10 6 H 0.000000 7 C 2.137587 0.000000 8 H 2.440636 1.087884 0.000000 9 C 3.515801 1.485254 2.188163 0.000000 10 H 3.940242 1.990081 2.577614 0.985685 0.000000 11 H 4.228566 2.138819 2.397880 1.099450 1.662255 12 C 3.985417 2.485682 3.433085 1.486674 2.013221 13 H 4.274491 2.958795 3.798062 2.160300 2.928809 14 H 5.012556 3.399003 4.276431 2.118261 2.271273 15 C 3.267921 2.200000 2.867363 2.275152 1.744301 16 H 3.457308 1.908614 2.237785 1.921577 1.310963 17 C 4.118892 3.070244 3.940723 2.635157 2.098098 18 H 4.933938 3.589633 4.463065 2.701824 2.151689 19 O 2.920166 2.847331 3.367412 3.469368 3.106111 20 O 4.440323 4.028799 4.910828 3.905875 3.463025 21 C 3.947940 4.004640 4.691138 4.342953 3.905794 22 H 3.922999 4.496346 5.201415 5.019254 4.742886 23 H 4.851553 4.800116 5.361034 5.063361 4.461980 11 12 13 14 15 11 H 0.000000 12 C 2.172082 0.000000 13 H 2.468112 1.103067 0.000000 14 H 2.576873 1.097540 1.752764 0.000000 15 C 3.229497 2.895996 3.895298 3.321084 0.000000 16 H 2.595153 3.047118 3.957202 3.466491 1.096602 17 C 3.628601 2.590626 3.667788 2.687080 1.330112 18 H 3.526750 2.378785 3.438047 2.035511 2.198382 19 O 4.432326 3.993896 4.893695 4.549791 1.406606 20 O 4.955533 3.656805 4.634178 3.789361 2.223670 21 C 5.385313 4.465626 5.410912 4.828104 2.231368 22 H 6.092491 4.991860 5.815253 5.461247 3.100718 23 H 6.038346 5.311134 6.319496 5.542350 2.820314 16 17 18 19 20 16 H 0.000000 17 C 2.191111 0.000000 18 H 2.741611 1.069053 0.000000 19 O 2.167721 2.253348 3.305455 0.000000 20 O 3.284962 1.400197 2.121804 2.288459 0.000000 21 C 3.239216 2.252157 3.239690 1.422420 1.423311 22 H 4.108728 3.101683 4.062384 2.080765 2.069398 23 H 3.674745 2.858799 3.730385 2.061587 2.067617 21 22 23 21 C 0.000000 22 H 1.093451 0.000000 23 H 1.102237 1.807007 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 0.714113 -0.978457 1.049897 2 1 0 0.334133 -1.878372 1.530505 3 6 0 0.324636 0.215337 1.527043 4 1 0 -0.367223 0.304155 2.356262 5 6 0 0.806151 1.427211 0.854569 6 1 0 0.614512 2.408382 1.278887 7 6 0 1.436666 1.249682 -0.318221 8 1 0 1.763130 2.136405 -0.857326 9 6 0 1.818640 -0.049932 -0.927382 10 1 0 1.113965 -0.248950 -1.587231 11 1 0 2.747401 0.048727 -1.507433 12 6 0 1.845377 -1.175309 0.043705 13 1 0 2.788676 -1.211381 0.614358 14 1 0 1.795241 -2.125260 -0.503718 15 6 0 -0.429794 0.293279 -0.982763 16 1 0 0.252463 0.729976 -1.721922 17 6 0 -0.632301 -0.988175 -0.689393 18 1 0 -0.159351 -1.888086 -1.020077 19 8 0 -1.406362 1.104984 -0.377793 20 8 0 -1.810724 -1.104956 0.057758 21 6 0 -2.407302 0.187235 0.045450 22 1 0 -2.770620 0.439550 1.045436 23 1 0 -3.232762 0.199393 -0.684889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0144051 1.1870752 1.0709291 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 678.6902770494 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.928351 0.352876 -0.010138 0.116361 Ang= 43.64 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) = -500.377589318 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0071 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 -0.014286947 -0.026945686 -0.002107068 2 1 -0.000031034 -0.000592723 -0.000922311 3 6 0.012277348 0.022901507 -0.039971169 4 1 0.000358627 -0.002163619 -0.000939691 5 6 0.006436722 -0.040490777 -0.018406602 6 1 -0.000489712 0.001259497 0.003912290 7 6 0.001070035 0.020765714 -0.031093076 8 1 0.000413566 0.003643382 0.004015106 9 6 -0.048046564 0.001582045 -0.104863644 10 1 -0.044942684 0.002948079 0.071677849 11 1 -0.001806639 -0.004110573 -0.007668959 12 6 0.004862911 -0.018999641 -0.027121534 13 1 -0.001005025 0.002227929 0.000239022 14 1 0.003767400 -0.004759224 -0.001329744 15 6 0.026319578 0.075447638 0.063963423 16 1 0.046665643 -0.000131485 0.040708612 17 6 0.028072669 -0.015100423 0.021538180 18 1 -0.001569775 -0.001723397 0.008351595 19 8 -0.013319231 -0.010887648 0.008633976 20 8 -0.000442070 -0.005813761 0.005407859 21 6 -0.005198385 0.001092009 0.006592139 22 1 -0.000815334 0.000576875 -0.001701213 23 1 0.001708900 -0.000725718 0.001084959 ------------------------------------------------------------------- Cartesian Forces: Max 0.104863644 RMS 0.025474570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119262945 RMS 0.024220615 Search for a local minimum. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.29D-02 DEPred=-1.63D-01 R= 2.02D-01 Trust test= 2.02D-01 RLast= 5.43D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.00605 0.01199 0.01356 0.01522 Eigenvalues --- 0.01550 0.01949 0.01958 0.02042 0.02325 Eigenvalues --- 0.02433 0.02846 0.02985 0.04350 0.05149 Eigenvalues --- 0.05483 0.05929 0.07621 0.07805 0.08386 Eigenvalues --- 0.08824 0.09706 0.10043 0.11661 0.11996 Eigenvalues --- 0.13736 0.15524 0.15717 0.15860 0.15961 Eigenvalues --- 0.15979 0.15990 0.17783 0.21156 0.22080 Eigenvalues --- 0.22677 0.23271 0.27940 0.29165 0.29898 Eigenvalues --- 0.31921 0.33248 0.33283 0.34083 0.34087 Eigenvalues --- 0.34425 0.34952 0.35056 0.35059 0.35071 Eigenvalues --- 0.35074 0.36188 0.38600 0.39681 0.44738 Eigenvalues --- 0.46868 1.183081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.99662075D-02 EMin= 4.83960619D-03 Quartic linear search produced a step of -0.41832. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.15010361 RMS(Int)= 0.01206818 Iteration 2 RMS(Cart)= 0.03633478 RMS(Int)= 0.00267853 Iteration 3 RMS(Cart)= 0.00132398 RMS(Int)= 0.00262844 Iteration 4 RMS(Cart)= 0.00004852 RMS(Int)= 0.00262843 Iteration 5 RMS(Cart)= 0.00000247 RMS(Int)= 0.00262843 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00262843 Iteration 1 RMS(Cart)= 0.00166681 RMS(Int)= 0.00025259 Iteration 2 RMS(Cart)= 0.00018793 RMS(Int)= 0.00026541 Iteration 3 RMS(Cart)= 0.00002266 RMS(Int)= 0.00026865 Iteration 4 RMS(Cart)= 0.00000278 RMS(Int)= 0.00026907 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00026912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00038 -0.00059 0.00163 0.00105 2.05834 R2 2.53850 0.01657 0.00000 0.00000 0.00000 2.53850 R3 2.88512 -0.00443 -0.01154 0.01943 0.00761 2.89273 R4 4.15656 0.05513 0.00000 0.00000 0.00000 4.15656 R5 2.04768 0.00123 0.00185 -0.00006 0.00178 2.04947 R6 2.77263 -0.01825 0.00000 0.00000 0.00000 2.77263 R7 2.05231 -0.00116 0.00080 -0.00152 -0.00072 2.05159 R8 2.53850 0.02438 0.00000 0.00000 0.00000 2.53850 R9 2.05580 0.00297 -0.00009 0.00275 0.00266 2.05846 R10 2.80672 0.00532 0.00125 0.05322 0.05408 2.86081 R11 4.15740 0.07898 0.00000 0.00000 0.00000 4.15740 R12 1.86268 0.10582 0.03492 0.16298 0.20016 2.06283 R13 2.07766 0.00200 -0.00104 0.00075 -0.00029 2.07737 R14 2.80941 0.02805 0.01835 0.04163 0.06339 2.87280 R15 2.47736 0.08745 0.02602 0.17619 0.20538 2.68275 R16 2.08450 -0.00036 0.00045 -0.00143 -0.00098 2.08352 R17 2.07405 -0.00090 -0.00040 -0.00102 -0.00142 2.07263 R18 2.07228 -0.02570 0.00306 -0.06664 -0.06686 2.00541 R19 2.51355 0.03130 0.00000 0.00000 0.00000 2.51355 R20 2.65810 -0.01081 -0.00487 -0.01569 -0.02059 2.63751 R21 2.02022 0.00322 0.00558 -0.00692 -0.00134 2.01887 R22 2.64599 -0.00229 -0.00385 -0.00258 -0.00641 2.63958 R23 2.68798 0.00257 0.00193 0.00073 0.00257 2.69056 R24 2.68967 -0.00506 -0.00003 0.00387 0.00403 2.69369 R25 2.06632 -0.00019 -0.00009 0.00017 0.00008 2.06640 R26 2.08293 0.00107 0.00035 0.00241 0.00276 2.08569 A1 2.06758 0.00319 0.00985 -0.00226 0.00797 2.07555 A2 2.02972 0.00322 0.00965 0.00005 0.01017 2.03989 A3 2.16943 -0.00811 -0.01588 -0.01075 -0.02782 2.14161 A4 2.12914 -0.00091 -0.00439 -0.00026 -0.00439 2.12475 A5 2.06699 -0.00147 0.00924 -0.01046 -0.00193 2.06506 A6 2.08585 0.00213 -0.00437 0.00868 0.00474 2.09059 A7 2.10509 -0.00524 -0.00827 -0.00371 -0.01302 2.09207 A8 2.03201 0.01323 0.01722 0.00993 0.02928 2.06129 A9 2.14519 -0.00804 -0.00877 -0.00722 -0.01708 2.12811 A10 2.05531 0.00225 0.01321 -0.01116 0.00129 2.05660 A11 2.20735 -0.00465 -0.02587 0.02159 -0.00304 2.20430 A12 2.01838 0.00186 0.01356 -0.01438 -0.00111 2.01728 A13 1.84146 -0.00531 0.00807 0.03049 0.03389 1.87535 A14 1.93383 0.02024 0.00511 0.01803 0.02582 1.95965 A15 1.98132 -0.01375 -0.00020 -0.04547 -0.04775 1.93357 A16 1.84300 0.00110 0.00637 -0.02544 -0.02324 1.81977 A17 1.87265 0.00723 0.00173 0.00977 0.02295 1.89559 A18 1.97942 -0.00873 -0.01899 0.01500 -0.00663 1.97280 A19 1.96905 0.05918 0.05533 0.00979 0.05599 2.02504 A20 1.89606 0.01344 0.01204 0.01810 0.03349 1.92954 A21 1.87226 -0.00109 0.00759 -0.01771 -0.01188 1.86038 A22 1.98938 -0.00962 -0.01373 -0.00302 -0.01735 1.97202 A23 1.95849 -0.00187 -0.01084 0.01021 -0.00215 1.95634 A24 1.90558 -0.00308 0.00268 -0.00951 -0.00707 1.89852 A25 1.84293 0.00160 0.00134 0.00165 0.00331 1.84624 A26 2.24856 0.03452 0.03559 -0.04496 -0.00975 2.23881 A27 2.08523 -0.01269 -0.02499 0.04662 0.02267 2.10790 A28 1.93413 -0.02126 -0.00570 -0.00089 -0.00673 1.92740 A29 1.61304 0.11926 0.06390 -0.10108 -0.02660 1.58644 A30 2.31232 -0.00305 0.00027 -0.00521 -0.00427 2.30804 A31 1.90305 0.01098 0.00685 0.01062 0.01772 1.92077 A32 2.05689 -0.00889 -0.00344 -0.01190 -0.01493 2.04197 A33 1.81749 0.01297 0.00290 -0.00271 0.00033 1.81782 A34 1.84671 -0.00628 -0.00456 -0.01601 -0.02075 1.82596 A35 1.86856 0.00232 -0.00130 0.00877 0.00751 1.87607 A36 1.93590 -0.00200 -0.00254 -0.00982 -0.01247 1.92343 A37 1.89939 0.00072 0.00179 0.00602 0.00791 1.90730 A38 1.91862 -0.00373 -0.00114 -0.00097 -0.00196 1.91667 A39 1.90672 0.00283 0.00276 -0.00433 -0.00177 1.90495 A40 1.93326 0.00004 0.00045 0.00066 0.00112 1.93438 D1 -0.02261 -0.00339 0.00366 -0.03014 -0.02653 -0.04914 D2 -3.11109 0.00203 -0.01337 0.01446 0.00075 -3.11033 D3 -2.96269 0.00648 -0.02328 0.04829 0.02336 -2.93933 D4 0.23202 0.01190 -0.04031 0.09289 0.05064 0.28267 D5 2.69513 -0.00144 -0.00119 -0.00793 -0.00824 2.68689 D6 -1.46728 0.00336 -0.00259 0.00427 0.00132 -1.46595 D7 0.56627 -0.00086 -0.00396 -0.00696 -0.01174 0.55453 D8 -0.64402 -0.01109 0.02529 -0.08503 -0.05729 -0.70131 D9 1.47677 -0.00629 0.02388 -0.07282 -0.04773 1.42904 D10 -2.77287 -0.01050 0.02252 -0.08405 -0.06079 -2.83367 D11 -3.01092 -0.00567 0.01861 -0.04625 -0.02730 -3.03822 D12 0.17482 -0.00425 0.01333 -0.02138 -0.00988 0.16494 D13 0.18244 -0.00030 0.00202 -0.00253 -0.00028 0.18215 D14 -2.91500 0.00112 -0.00326 0.02234 0.01713 -2.89787 D15 3.09460 0.00334 0.00045 0.00232 0.00604 3.10064 D16 -0.12070 -0.00578 0.03159 -0.06626 -0.03283 -0.15353 D17 -0.00173 0.00470 -0.00498 0.02770 0.02369 0.02195 D18 3.06616 -0.00442 0.02615 -0.04088 -0.01519 3.05097 D19 1.72190 0.01111 -0.03542 0.09462 0.06660 1.78850 D20 -2.57474 0.01908 -0.02084 0.08977 0.07102 -2.50372 D21 -0.32379 0.01304 -0.04261 0.08784 0.04413 -0.27966 D22 -1.49204 0.00218 -0.00486 0.02738 0.02858 -1.46346 D23 0.49451 0.01015 0.00972 0.02254 0.03301 0.52751 D24 2.74545 0.00411 -0.01204 0.02060 0.00612 2.75157 D25 0.09766 0.05557 0.05234 0.07495 0.13088 0.22854 D26 -1.95122 0.03453 0.03952 0.05216 0.09689 -1.85433 D27 2.21551 0.04041 0.05742 0.04319 0.10552 2.32103 D28 0.63162 -0.00155 0.02373 -0.01663 0.00582 0.63744 D29 -1.43548 -0.00776 0.01326 -0.01259 -0.00002 -1.43550 D30 2.81074 -0.00667 0.01635 -0.01468 0.00161 2.81235 D31 -1.39581 0.00807 0.01279 -0.03476 -0.02259 -1.41840 D32 2.82027 0.00185 0.00232 -0.03071 -0.02843 2.79184 D33 0.78330 0.00294 0.00541 -0.03281 -0.02680 0.75651 D34 2.85911 0.00700 0.01444 -0.01821 -0.00484 2.85427 D35 0.79201 0.00079 0.00397 -0.01416 -0.01068 0.78133 D36 -1.24495 0.00188 0.00706 -0.01626 -0.00905 -1.25400 D37 -1.63337 0.07985 0.10474 0.07458 0.16847 -1.46490 D38 -0.53760 0.03425 0.03442 0.02590 0.05225 -0.48535 D39 2.80919 0.03340 -0.00896 0.01978 0.00585 2.81504 D40 0.09178 -0.00420 -0.00530 -0.06227 -0.06475 0.02704 D41 -2.88342 0.00355 -0.04402 -0.01242 -0.05287 -2.93629 D42 3.04244 -0.00325 0.03398 -0.05142 -0.01931 3.02313 D43 0.06723 0.00451 -0.00474 -0.00157 -0.00743 0.05980 D44 2.73428 0.00212 0.03895 0.00028 0.04023 2.77451 D45 -0.23667 -0.00476 0.00021 0.00138 0.00246 -0.23422 D46 0.13221 -0.00276 0.00714 0.00109 0.00902 0.14122 D47 -2.87080 0.00341 -0.02521 0.04228 0.01831 -2.85250 D48 0.31009 0.00686 0.00495 0.00185 0.00650 0.31659 D49 2.40335 0.00262 0.00134 0.00045 0.00157 2.40491 D50 -1.74880 0.00186 0.00145 -0.00103 0.00016 -1.74864 D51 -0.27710 0.00022 -0.00620 -0.00059 -0.00705 -0.28415 D52 -2.38139 0.00336 -0.00174 0.00654 0.00461 -2.37678 D53 1.77700 0.00386 -0.00334 0.00912 0.00559 1.78260 Item Value Threshold Converged? Maximum Force 0.115582 0.000450 NO RMS Force 0.022598 0.000300 NO Maximum Displacement 0.714093 0.001800 NO RMS Displacement 0.180616 0.001200 NO Predicted change in Energy=-5.070734D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161121 -1.445923 -0.327245 2 1 0 0.233573 -2.517676 -0.146921 3 6 0 1.267936 -0.769702 -0.676801 4 1 0 2.236320 -1.253928 -0.739765 5 6 0 1.163590 0.679962 -0.877556 6 1 0 2.016720 1.236552 -1.253080 7 6 0 0.021390 1.288128 -0.516980 8 1 0 -0.037019 2.369796 -0.631588 9 6 0 -1.260106 0.606155 -0.087453 10 1 0 -1.320038 0.677159 1.000188 11 1 0 -2.154382 1.137307 -0.443264 12 6 0 -1.246321 -0.863064 -0.477673 13 1 0 -1.539422 -1.015454 -1.529569 14 1 0 -1.996212 -1.394378 0.120917 15 6 0 0.349050 0.843846 1.612634 16 1 0 -0.414723 1.580614 1.616284 17 6 0 0.217637 -0.479293 1.647721 18 1 0 -0.640369 -1.115592 1.665218 19 8 0 1.689688 1.204316 1.756680 20 8 0 1.455524 -1.077123 1.895310 21 6 0 2.325605 0.010073 2.200021 22 1 0 3.280383 -0.123353 1.683960 23 1 0 2.473601 0.060005 3.292612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089229 0.000000 3 C 1.343319 2.099070 0.000000 4 H 2.124497 2.441212 1.084531 0.000000 5 C 2.413954 3.409347 1.467214 2.215777 0.000000 6 H 3.390589 4.300864 2.217618 2.552295 1.085652 7 C 2.744187 3.829636 2.411241 3.378994 1.343318 8 H 3.832962 4.918892 3.400205 4.279153 2.087463 9 C 2.507670 3.463081 2.937909 4.013778 2.550297 10 H 2.909190 3.733168 3.406363 4.405022 3.113574 11 H 3.471036 4.375963 3.924727 5.008411 3.377382 12 C 1.530766 2.244376 2.523857 3.514292 2.889378 13 H 2.126672 2.704052 2.944294 3.864827 3.256660 14 H 2.203994 2.511071 3.417783 4.321438 3.909500 15 C 3.006907 3.795945 2.947779 3.673721 2.625143 16 H 3.642640 4.508343 3.689656 4.540223 3.085690 17 C 2.199558 2.715879 2.567268 3.221061 2.935255 18 H 2.172881 2.452236 3.040776 3.752122 3.597774 19 O 3.701760 4.426872 3.161716 3.545985 2.736955 20 O 2.598315 2.781918 2.597201 2.754002 3.295658 21 C 3.632077 4.034135 3.162722 3.201252 3.357157 22 H 3.940042 4.285786 3.168738 2.871012 3.418697 23 H 4.551785 4.846911 4.230635 4.247680 4.414835 6 7 8 9 10 6 H 0.000000 7 C 2.127404 0.000000 8 H 2.426590 1.089289 0.000000 9 C 3.534640 1.513874 2.214149 0.000000 10 H 4.064984 2.115304 2.678404 1.091603 0.000000 11 H 4.250146 2.182238 2.457177 1.099297 1.729572 12 C 3.956902 2.497251 3.455066 1.520218 2.135836 13 H 4.218308 2.961075 3.810972 2.187997 3.051679 14 H 4.991321 3.416646 4.309723 2.141822 2.349808 15 C 3.338811 2.200000 2.741186 2.352908 1.785701 16 H 3.776711 2.196942 2.412135 2.137046 1.419648 17 C 3.820402 2.801467 3.657513 2.524430 2.030055 18 H 4.594471 3.313273 4.217496 2.533839 2.029328 19 O 3.027647 2.821307 3.169177 3.529860 3.147798 20 O 3.947201 3.670190 4.527046 3.760242 3.403307 21 C 3.677440 3.784828 4.378160 4.294784 3.895551 22 H 3.474535 4.178212 4.752127 4.928096 4.719348 23 H 4.717660 4.694104 5.199777 5.065934 4.475241 11 12 13 14 15 11 H 0.000000 12 C 2.197099 0.000000 13 H 2.488497 1.102550 0.000000 14 H 2.598605 1.096787 1.753951 0.000000 15 C 3.252692 3.134985 4.110567 3.568630 0.000000 16 H 2.732155 3.323819 4.230947 3.686165 1.061220 17 C 3.551350 2.609166 3.670136 2.840711 1.330112 18 H 3.437075 2.241189 3.320390 2.073861 2.195703 19 O 4.429574 4.229248 5.114095 4.797374 1.395708 20 O 4.837773 3.602337 4.550088 3.894048 2.234796 21 C 5.322395 4.548743 5.468087 4.997325 2.224179 22 H 5.970847 5.070589 5.861155 5.648103 3.087601 23 H 6.044466 5.376329 6.365092 5.670459 2.819654 16 17 18 19 20 16 H 0.000000 17 C 2.155013 0.000000 18 H 2.706073 1.068342 0.000000 19 O 2.142395 2.239050 3.289301 0.000000 20 O 3.261785 1.396806 2.108836 2.297611 0.000000 21 C 3.211968 2.233393 3.217162 1.423782 1.425442 22 H 4.069630 3.083573 4.044402 2.073235 2.069893 23 H 3.669433 2.843569 3.705030 2.069553 2.069297 21 22 23 21 C 0.000000 22 H 1.093491 0.000000 23 H 1.103699 1.808944 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 1.026099 -1.386766 0.339168 2 1 0 0.925881 -2.465167 0.223294 3 6 0 0.430951 -0.787561 1.383801 4 1 0 -0.181545 -1.341916 2.086472 5 6 0 0.540973 0.670478 1.505176 6 1 0 0.153598 1.170289 2.387657 7 6 0 1.061278 1.353959 0.472394 8 1 0 1.104976 2.439510 0.551275 9 6 0 1.725810 0.760204 -0.751397 10 1 0 1.005749 0.807852 -1.570446 11 1 0 2.573781 1.366380 -1.100610 12 6 0 2.093549 -0.695443 -0.512811 13 1 0 3.046548 -0.798413 0.031988 14 1 0 2.250013 -1.183545 -1.482459 15 6 0 -0.624267 0.832134 -0.841621 16 1 0 -0.134668 1.624250 -1.350574 17 6 0 -0.459700 -0.477732 -1.004005 18 1 0 0.186318 -1.047522 -1.635950 19 8 0 -1.707470 1.086346 0.001022 20 8 0 -1.472739 -1.173619 -0.340258 21 6 0 -2.384295 -0.163480 0.084675 22 1 0 -2.696663 -0.355600 1.114840 23 1 0 -3.254701 -0.152697 -0.593874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766455 1.1797074 1.0838623 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.0302375884 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= 9.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.955775 -0.281696 -0.004600 -0.084386 Ang= -34.21 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) = -500.412438803 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0077 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 -0.022766167 -0.010692423 -0.012012015 2 1 -0.000656455 0.000426923 0.002649110 3 6 0.009514598 0.032210336 -0.031391328 4 1 0.000184614 -0.000778181 -0.000169331 5 6 0.011993205 -0.039677123 -0.017548443 6 1 -0.000229205 0.001213821 0.002617778 7 6 -0.017474584 0.022374194 -0.006562799 8 1 0.000263089 0.001418031 0.001920557 9 6 -0.024039955 -0.000015084 -0.023542942 10 1 -0.035796632 -0.004966343 -0.019358138 11 1 0.000630560 -0.003331869 -0.008962494 12 6 0.002103287 -0.005821664 -0.016609449 13 1 -0.002295643 0.003627536 0.000587078 14 1 0.002457228 -0.004865111 -0.000111787 15 6 0.039913215 0.031469142 0.024138692 16 1 0.015228047 0.018991823 0.019373960 17 6 0.016554809 -0.040244778 0.031729065 18 1 -0.000985432 -0.000614355 0.017157850 19 8 -0.002270834 -0.006507578 0.010533541 20 8 0.008458376 0.006906355 0.017643185 21 6 -0.001930630 -0.001990037 0.008515588 22 1 -0.000430586 0.000677358 -0.000686499 23 1 0.001575092 0.000189027 0.000088820 ------------------------------------------------------------------- Cartesian Forces: Max 0.040244778 RMS 0.015723328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117874439 RMS 0.019456390 Search for a local minimum. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.48D-02 DEPred=-5.07D-02 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 5.0454D-01 1.4056D+00 Trust test= 6.87D-01 RLast= 4.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00599 0.01299 0.01367 0.01526 Eigenvalues --- 0.01768 0.01952 0.01959 0.02134 0.02345 Eigenvalues --- 0.02500 0.02719 0.03312 0.04225 0.05126 Eigenvalues --- 0.05806 0.06568 0.07599 0.07830 0.08400 Eigenvalues --- 0.09128 0.10021 0.10524 0.11723 0.12010 Eigenvalues --- 0.14143 0.15540 0.15802 0.15907 0.15952 Eigenvalues --- 0.15976 0.16600 0.20552 0.21597 0.22025 Eigenvalues --- 0.22629 0.23353 0.27921 0.29483 0.30450 Eigenvalues --- 0.33105 0.33250 0.33289 0.34083 0.34089 Eigenvalues --- 0.34425 0.35054 0.35058 0.35071 0.35073 Eigenvalues --- 0.36186 0.38528 0.39687 0.44697 0.46777 Eigenvalues --- 0.64709 1.375051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.07480159D-02 EMin= 4.24477970D-03 Quartic linear search produced a step of -0.13292. Iteration 1 RMS(Cart)= 0.17613246 RMS(Int)= 0.01284583 Iteration 2 RMS(Cart)= 0.03314001 RMS(Int)= 0.00173113 Iteration 3 RMS(Cart)= 0.00067319 RMS(Int)= 0.00168825 Iteration 4 RMS(Cart)= 0.00000825 RMS(Int)= 0.00168825 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00168825 Iteration 1 RMS(Cart)= 0.00049783 RMS(Int)= 0.00006400 Iteration 2 RMS(Cart)= 0.00004767 RMS(Int)= 0.00006675 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00006734 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00006741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 -0.00003 -0.00014 0.00183 0.00169 2.06004 R2 2.53850 0.01917 0.00000 0.00000 0.00000 2.53850 R3 2.89273 -0.01144 -0.00101 0.00245 0.00109 2.89382 R4 4.15656 0.07280 0.00000 0.00000 0.00000 4.15656 R5 2.04947 0.00052 -0.00024 0.00042 0.00018 2.04965 R6 2.77263 -0.03270 0.00000 0.00000 0.00000 2.77263 R7 2.05159 -0.00046 0.00010 -0.00313 -0.00304 2.04855 R8 2.53850 0.01330 0.00000 0.00000 0.00000 2.53850 R9 2.05846 0.00119 -0.00035 0.00591 0.00555 2.06401 R10 2.86081 -0.00771 -0.00719 0.03058 0.02362 2.88442 R11 4.15740 0.05492 0.00000 0.00000 0.00000 4.15740 R12 2.06283 -0.01213 -0.02660 0.15714 0.13113 2.19396 R13 2.07737 0.00078 0.00004 0.00374 0.00378 2.08115 R14 2.87280 -0.01632 -0.00843 0.01949 0.01221 2.88501 R15 2.68275 0.03879 -0.02730 0.31105 0.28464 2.96739 R16 2.08352 -0.00045 0.00013 -0.00230 -0.00217 2.08135 R17 2.07263 0.00061 0.00019 -0.00039 -0.00021 2.07242 R18 2.00541 0.05816 0.00889 0.00226 0.01049 2.01591 R19 2.51355 0.06802 0.00000 0.00000 0.00000 2.51355 R20 2.63751 0.00125 0.00274 -0.01121 -0.00842 2.62909 R21 2.01887 0.00144 0.00018 -0.00455 -0.00438 2.01450 R22 2.63958 0.00674 0.00085 0.00932 0.01072 2.65030 R23 2.69056 0.00033 -0.00034 -0.00752 -0.00883 2.68173 R24 2.69369 -0.00480 -0.00054 -0.01471 -0.01564 2.67806 R25 2.06640 -0.00014 -0.00001 -0.00014 -0.00015 2.06625 R26 2.08569 0.00031 -0.00037 0.00284 0.00247 2.08816 A1 2.07555 -0.00323 -0.00106 -0.01556 -0.01740 2.05815 A2 2.03989 -0.00626 -0.00135 -0.02057 -0.02233 2.01756 A3 2.14161 0.00763 0.00370 0.00860 0.00721 2.14882 A4 2.12475 -0.00136 0.00058 0.00304 0.00372 2.12847 A5 2.06506 0.00164 0.00026 -0.02555 -0.03029 2.03476 A6 2.09059 -0.00093 -0.00063 0.01486 0.01429 2.10488 A7 2.09207 0.00470 0.00173 0.01054 0.01281 2.10488 A8 2.06129 -0.00787 -0.00389 -0.01549 -0.02252 2.03877 A9 2.12811 0.00263 0.00227 0.00069 0.00318 2.13129 A10 2.05660 0.00296 -0.00017 -0.01295 -0.01377 2.04283 A11 2.20430 -0.00462 0.00040 0.02520 0.02209 2.22639 A12 2.01728 0.00119 0.00015 -0.02202 -0.02180 1.99547 A13 1.87535 -0.01648 -0.00450 -0.08262 -0.09127 1.78409 A14 1.95965 -0.00502 -0.00343 0.03117 0.02942 1.98908 A15 1.93357 0.01840 0.00635 -0.00823 -0.00782 1.92574 A16 1.81977 0.01771 0.00309 0.06367 0.06749 1.88725 A17 1.89559 -0.01538 -0.00305 -0.06193 -0.06498 1.83062 A18 1.97280 -0.00123 0.00088 0.04998 0.05049 2.02329 A19 2.02504 -0.01176 -0.00744 -0.05630 -0.06493 1.96011 A20 1.92954 -0.02048 -0.00445 -0.03107 -0.03680 1.89274 A21 1.86038 0.01221 0.00158 0.02470 0.02657 1.88695 A22 1.97202 -0.00008 0.00231 -0.02428 -0.02204 1.94999 A23 1.95634 0.00529 0.00029 0.03650 0.03723 1.99356 A24 1.89852 0.00705 0.00094 -0.00573 -0.00568 1.89283 A25 1.84624 -0.00296 -0.00044 0.00298 0.00255 1.84879 A26 2.23881 0.04925 0.00130 0.07485 0.07419 2.31300 A27 2.10790 -0.03073 -0.00301 -0.04863 -0.05286 2.05504 A28 1.92740 -0.02089 0.00089 -0.03557 -0.03403 1.89337 A29 1.58644 0.11787 0.00354 0.22411 0.23238 1.81882 A30 2.30804 0.00332 0.00057 -0.01565 -0.01971 2.28833 A31 1.92077 -0.00656 -0.00235 0.02341 0.01927 1.94004 A32 2.04197 0.00000 0.00198 -0.03175 -0.03477 2.00720 A33 1.81782 0.01594 -0.00004 0.02918 0.02954 1.84736 A34 1.82596 0.00750 0.00276 -0.00928 -0.00544 1.82051 A35 1.87607 0.00431 -0.00100 -0.00695 -0.00879 1.86728 A36 1.92343 -0.00088 0.00166 -0.00429 -0.00282 1.92061 A37 1.90730 -0.00192 -0.00105 0.00661 0.00615 1.91345 A38 1.91667 -0.00228 0.00026 -0.00058 -0.00042 1.91625 A39 1.90495 0.00122 0.00024 0.00518 0.00592 1.91087 A40 1.93438 -0.00030 -0.00015 -0.00005 -0.00021 1.93417 D1 -0.04914 -0.00098 0.00353 -0.04133 -0.03754 -0.08668 D2 -3.11033 0.00838 -0.00010 0.06799 0.06681 -3.04353 D3 -2.93933 0.00879 -0.00311 0.09184 0.08863 -2.85070 D4 0.28267 0.01814 -0.00673 0.20117 0.19298 0.47564 D5 2.68689 -0.00214 0.00110 -0.03200 -0.03072 2.65617 D6 -1.46595 -0.00003 -0.00018 0.00979 0.00916 -1.45679 D7 0.55453 0.00386 0.00156 0.01558 0.01638 0.57091 D8 -0.70131 -0.01136 0.00762 -0.16206 -0.15366 -0.85498 D9 1.42904 -0.00925 0.00634 -0.12027 -0.11378 1.31525 D10 -2.83367 -0.00536 0.00808 -0.11449 -0.10656 -2.94023 D11 -3.03822 -0.01038 0.00363 -0.11481 -0.10988 3.13509 D12 0.16494 -0.00060 0.00131 -0.03833 -0.03669 0.12824 D13 0.18215 -0.00119 0.00004 -0.00718 -0.00656 0.17559 D14 -2.89787 0.00859 -0.00228 0.06931 0.06662 -2.83125 D15 3.10064 -0.01068 -0.00080 -0.05114 -0.04957 3.05107 D16 -0.15353 -0.01589 0.00436 -0.16217 -0.15544 -0.30897 D17 0.02195 -0.00075 -0.00315 0.02666 0.02447 0.04643 D18 3.05097 -0.00596 0.00202 -0.08436 -0.08141 2.96957 D19 1.78850 -0.00670 -0.00885 0.05609 0.05042 1.83892 D20 -2.50372 0.00223 -0.00944 0.10041 0.09112 -2.41259 D21 -0.27966 0.01145 -0.00587 0.18539 0.17886 -0.10080 D22 -1.46346 -0.01170 -0.00380 -0.05232 -0.05267 -1.51613 D23 0.52751 -0.00277 -0.00439 -0.00800 -0.01197 0.51555 D24 2.75157 0.00645 -0.00081 0.07698 0.07577 2.82734 D25 0.22854 -0.01237 -0.01740 -0.12650 -0.14504 0.08350 D26 -1.85433 -0.00780 -0.01288 -0.15565 -0.16612 -2.02045 D27 2.32103 -0.00835 -0.01403 -0.21777 -0.22719 2.09383 D28 0.63744 -0.00238 -0.00077 -0.04046 -0.04233 0.59511 D29 -1.43550 -0.00751 0.00000 -0.07455 -0.07474 -1.51024 D30 2.81235 -0.01137 -0.00021 -0.09592 -0.09648 2.71587 D31 -1.41840 0.01632 0.00300 0.10244 0.10417 -1.31423 D32 2.79184 0.01119 0.00378 0.06835 0.07176 2.86360 D33 0.75651 0.00733 0.00356 0.04697 0.05001 0.80652 D34 2.85427 0.00494 0.00064 0.03456 0.03492 2.88919 D35 0.78133 -0.00018 0.00142 0.00047 0.00251 0.78384 D36 -1.25400 -0.00405 0.00120 -0.02091 -0.01924 -1.27324 D37 -1.46490 -0.00500 -0.02239 0.11750 0.09161 -1.37329 D38 -0.48535 -0.00650 -0.00695 -0.15294 -0.16249 -0.64784 D39 2.81504 0.01659 -0.00078 -0.06756 -0.06952 2.74552 D40 0.02704 0.00395 0.00861 -0.07336 -0.06272 -0.03568 D41 -2.93629 0.02727 0.00703 0.09980 0.10923 -2.82705 D42 3.02313 -0.01872 0.00257 -0.15378 -0.15183 2.87130 D43 0.05980 0.00460 0.00099 0.01937 0.02012 0.07993 D44 2.77451 -0.01529 -0.00535 -0.07433 -0.07544 2.69906 D45 -0.23422 -0.00226 -0.00033 -0.01274 -0.01350 -0.24772 D46 0.14122 -0.00555 -0.00120 -0.01958 -0.02043 0.12080 D47 -2.85250 0.01328 -0.00243 0.12328 0.12096 -2.73154 D48 0.31659 0.00285 -0.00086 0.00423 0.00401 0.32061 D49 2.40491 0.00219 -0.00021 -0.00311 -0.00332 2.40160 D50 -1.74864 0.00000 -0.00002 -0.00161 -0.00138 -1.75002 D51 -0.28415 0.00276 0.00094 0.01498 0.01505 -0.26910 D52 -2.37678 0.00256 -0.00061 0.02463 0.02388 -2.35291 D53 1.78260 0.00358 -0.00074 0.02175 0.02061 1.80321 Item Value Threshold Converged? Maximum Force 0.108244 0.000450 NO RMS Force 0.016154 0.000300 NO Maximum Displacement 0.577697 0.001800 NO RMS Displacement 0.196492 0.001200 NO Predicted change in Energy=-6.815992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005232 -1.375226 -0.288311 2 1 0 0.020394 -2.439881 -0.055442 3 6 0 1.149860 -0.776407 -0.622499 4 1 0 2.098978 -1.300233 -0.587852 5 6 0 1.106084 0.678661 -0.805740 6 1 0 2.002008 1.228773 -1.070036 7 6 0 -0.040292 1.296640 -0.476459 8 1 0 -0.049023 2.387602 -0.528281 9 6 0 -1.416915 0.664965 -0.287498 10 1 0 -1.535049 0.674064 0.867436 11 1 0 -2.241759 1.251946 -0.721018 12 6 0 -1.378790 -0.813502 -0.666221 13 1 0 -1.546434 -1.010195 -1.736873 14 1 0 -2.188220 -1.328816 -0.135203 15 6 0 0.444380 0.683916 1.580155 16 1 0 -0.342805 1.403870 1.582765 17 6 0 0.454737 -0.637445 1.732126 18 1 0 -0.334665 -1.326773 1.927282 19 8 0 1.749862 1.151202 1.693946 20 8 0 1.738827 -1.099758 2.055110 21 6 0 2.497220 0.081240 2.251185 22 1 0 3.460442 -0.008402 1.741558 23 1 0 2.639938 0.252185 3.333521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090126 0.000000 3 C 1.343319 2.089113 0.000000 4 H 2.126746 2.429561 1.084628 0.000000 5 C 2.391905 3.386292 1.467214 2.224710 0.000000 6 H 3.379485 4.291295 2.224228 2.576388 1.084045 7 C 2.678711 3.760655 2.394851 3.366398 1.343318 8 H 3.770727 4.851081 3.384842 4.268207 2.081283 9 C 2.480972 3.429252 2.962787 4.039024 2.575711 10 H 2.806364 3.601077 3.395955 4.384274 3.126519 11 H 3.477257 4.380629 3.953100 5.037196 3.397629 12 C 1.531343 2.230667 2.529301 3.512537 2.901830 13 H 2.146365 2.706688 2.926857 3.833196 3.279496 14 H 2.188842 2.473621 3.418390 4.311121 3.915613 15 C 2.816626 3.551485 2.735312 3.372655 2.475960 16 H 3.367233 4.194050 3.441635 4.240997 2.886203 17 C 2.199558 2.575428 2.459017 2.919780 2.932091 18 H 2.240474 2.301362 3.001350 3.499888 3.683332 19 O 3.659581 4.352849 3.072717 3.367197 2.624152 20 O 2.934152 3.033706 2.760621 2.674911 3.427478 21 C 3.851311 4.220337 3.287704 3.182326 3.411300 22 H 4.242578 4.579872 3.393727 2.991415 3.536069 23 H 4.771065 5.059081 4.350681 4.252036 4.434871 6 7 8 9 10 6 H 0.000000 7 C 2.127893 0.000000 8 H 2.417253 1.092228 0.000000 9 C 3.552362 1.526371 2.212823 0.000000 10 H 4.070905 2.104270 2.663177 1.160996 0.000000 11 H 4.258157 2.215460 2.476883 1.101296 1.832095 12 C 3.970359 2.506050 3.469060 1.526679 2.142283 13 H 4.248422 3.029619 3.904864 2.218923 3.101497 14 H 4.997317 3.409262 4.306093 2.143190 2.333119 15 C 3.121953 2.200000 2.755267 2.636836 2.103855 16 H 3.544878 2.084087 2.347456 2.279820 1.570274 17 C 3.705257 2.977178 3.809741 3.046019 2.535152 18 H 4.579822 3.570283 4.461834 3.169154 2.562722 19 O 2.776543 2.817173 3.114958 3.767097 3.420734 20 O 3.906131 3.913672 4.693826 4.308221 3.908361 21 C 3.548602 3.918700 4.419060 4.701712 4.304114 22 H 3.400396 4.344867 4.817608 5.325326 5.117107 23 H 4.555436 4.773937 5.167595 5.453460 4.867245 11 12 13 14 15 11 H 0.000000 12 C 2.239150 0.000000 13 H 2.575406 1.101402 0.000000 14 H 2.646956 1.096679 1.754638 0.000000 15 C 3.582373 3.257671 4.223272 3.731505 0.000000 16 H 2.989402 3.323845 4.277433 3.718137 1.066771 17 C 4.105947 3.024052 4.022136 3.309098 1.330112 18 H 4.159362 2.842517 3.872291 2.772998 2.184097 19 O 4.666394 4.383938 5.225679 5.000476 1.391254 20 O 5.392816 4.148148 5.017978 4.502404 2.254478 21 C 5.715108 4.933080 5.783336 5.443937 2.242243 22 H 6.337811 5.464774 6.178339 6.096975 3.098707 23 H 6.424155 5.769212 6.695387 6.151644 2.842738 16 17 18 19 20 16 H 0.000000 17 C 2.196668 0.000000 18 H 2.752303 1.066027 0.000000 19 O 2.110796 2.208634 3.246545 0.000000 20 O 3.290055 1.402477 2.089796 2.279777 0.000000 21 C 3.203417 2.226582 3.179149 1.419112 1.417167 22 H 4.060100 3.070838 4.021869 2.067131 2.062360 23 H 3.645310 2.851493 3.649504 2.070912 2.067386 21 22 23 21 C 0.000000 22 H 1.093413 0.000000 23 H 1.105008 1.809828 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 1.048492 -1.315393 0.383421 2 1 0 0.892527 -2.392574 0.322341 3 6 0 0.409555 -0.641290 1.353910 4 1 0 -0.304879 -1.123004 2.012660 5 6 0 0.538168 0.820117 1.332302 6 1 0 0.044417 1.428672 2.081318 7 6 0 1.151207 1.358739 0.265263 8 1 0 1.172170 2.448955 0.202406 9 6 0 2.052238 0.653117 -0.744712 10 1 0 1.360834 0.568017 -1.673491 11 1 0 2.942576 1.234011 -1.032311 12 6 0 2.307023 -0.788617 -0.312005 13 1 0 3.156163 -0.909702 0.378927 14 1 0 2.556469 -1.379141 -1.201815 15 6 0 -0.581478 0.612038 -0.866215 16 1 0 -0.015405 1.293518 -1.460478 17 6 0 -0.666835 -0.715291 -0.855767 18 1 0 -0.202539 -1.452399 -1.470190 19 8 0 -1.630965 1.127433 -0.112204 20 8 0 -1.824136 -1.142852 -0.188843 21 6 0 -2.538438 0.052477 0.074450 22 1 0 -2.904551 0.045725 1.104725 23 1 0 -3.376565 0.145896 -0.639593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1398985 1.0678961 0.9625635 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 665.7361791778 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997700 0.062330 0.007603 0.025548 Ang= 7.77 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) = -500.433284728 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0082 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 -0.012659382 -0.030977469 -0.012692603 2 1 -0.000641060 -0.000995806 -0.001744127 3 6 0.021214349 0.038431847 -0.042642732 4 1 -0.000573279 0.000156379 -0.001034281 5 6 0.016505736 -0.051678063 -0.027334841 6 1 0.000043428 0.000978177 0.002465932 7 6 -0.024236258 0.026141015 -0.017081924 8 1 0.000217915 0.000292974 0.003748828 9 6 0.008998877 -0.002708624 0.029970604 10 1 -0.021624518 0.002008514 -0.037788836 11 1 0.005174606 -0.004412078 -0.001933023 12 6 0.003334046 0.000032455 0.009407973 13 1 0.002477939 0.003952360 0.000571193 14 1 0.001554446 -0.003655862 -0.000600971 15 6 0.009909366 0.041837637 0.034753382 16 1 0.005548380 0.003769005 0.020487914 17 6 -0.010445869 -0.028416706 0.030602966 18 1 -0.006593181 -0.001600011 0.010883509 19 8 0.008680912 0.001630671 0.004926840 20 8 -0.006913932 0.001000621 -0.007779241 21 6 -0.000945596 0.003971789 0.003749894 22 1 0.000359248 0.001042435 -0.000342050 23 1 0.000613829 -0.000801259 -0.000594406 ------------------------------------------------------------------- Cartesian Forces: Max 0.051678063 RMS 0.016665583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073061844 RMS 0.015713108 Search for a local minimum. Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.08D-02 DEPred=-6.82D-02 R= 3.06D-01 Trust test= 3.06D-01 RLast= 8.00D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00485 0.00897 0.01319 0.01420 0.01526 Eigenvalues --- 0.01923 0.01984 0.02043 0.02175 0.02395 Eigenvalues --- 0.02787 0.03065 0.03491 0.05263 0.05559 Eigenvalues --- 0.06242 0.07152 0.07681 0.07818 0.08217 Eigenvalues --- 0.08847 0.10035 0.10436 0.11667 0.11955 Eigenvalues --- 0.14905 0.15102 0.15315 0.15691 0.15769 Eigenvalues --- 0.15882 0.16704 0.20499 0.21816 0.22506 Eigenvalues --- 0.23228 0.25801 0.28947 0.29995 0.31335 Eigenvalues --- 0.33243 0.33262 0.33423 0.34088 0.34200 Eigenvalues --- 0.34425 0.35049 0.35059 0.35070 0.35074 Eigenvalues --- 0.36254 0.38542 0.39670 0.44722 0.46821 Eigenvalues --- 0.65013 1.466551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85950278D-02 EMin= 4.85158983D-03 Quartic linear search produced a step of -0.33354. Iteration 1 RMS(Cart)= 0.12854186 RMS(Int)= 0.00580698 Iteration 2 RMS(Cart)= 0.00877352 RMS(Int)= 0.00091119 Iteration 3 RMS(Cart)= 0.00006839 RMS(Int)= 0.00091059 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00091059 Iteration 1 RMS(Cart)= 0.00059635 RMS(Int)= 0.00009004 Iteration 2 RMS(Cart)= 0.00007054 RMS(Int)= 0.00009483 Iteration 3 RMS(Cart)= 0.00000868 RMS(Int)= 0.00009609 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00009626 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06004 0.00059 -0.00057 0.00006 -0.00051 2.05953 R2 2.53850 0.02376 0.00000 0.00000 0.00000 2.53850 R3 2.89382 0.00877 -0.00036 -0.01113 -0.01147 2.88235 R4 4.15656 0.03403 0.00000 0.00000 0.00000 4.15656 R5 2.04965 -0.00061 -0.00006 0.00093 0.00087 2.05052 R6 2.77263 -0.03193 0.00000 0.00000 0.00000 2.77263 R7 2.04855 -0.00007 0.00101 0.00023 0.00124 2.04979 R8 2.53850 0.03763 0.00000 0.00000 0.00000 2.53850 R9 2.06401 0.00011 -0.00185 0.00091 -0.00095 2.06306 R10 2.88442 0.00578 -0.00788 -0.00840 -0.01646 2.86796 R11 4.15740 0.05891 0.00000 0.00000 0.00000 4.15740 R12 2.19396 -0.02283 -0.04374 -0.09124 -0.13450 2.05947 R13 2.08115 -0.00547 -0.00126 -0.00860 -0.00986 2.07128 R14 2.88501 0.01361 -0.00407 -0.00156 -0.00610 2.87891 R15 2.96739 0.00238 -0.09494 0.10449 0.00936 2.97675 R16 2.08135 -0.00164 0.00072 -0.00259 -0.00187 2.07948 R17 2.07242 0.00028 0.00007 0.00123 0.00130 2.07372 R18 2.01591 -0.03472 -0.00350 0.03792 0.03532 2.05122 R19 2.51355 0.03106 0.00000 0.00000 0.00000 2.51355 R20 2.62909 0.00296 0.00281 0.00934 0.01213 2.64122 R21 2.01450 0.00791 0.00146 0.01936 0.02082 2.03532 R22 2.65030 -0.00682 -0.00357 0.00058 -0.00313 2.64717 R23 2.68173 0.00198 0.00294 -0.00558 -0.00236 2.67937 R24 2.67806 0.01058 0.00522 -0.00162 0.00368 2.68174 R25 2.06625 0.00039 0.00005 0.00034 0.00039 2.06664 R26 2.08816 -0.00063 -0.00082 -0.00104 -0.00187 2.08629 A1 2.05815 0.00621 0.00580 0.01185 0.01690 2.07505 A2 2.01756 0.00762 0.00745 0.00288 0.01033 2.02789 A3 2.14882 -0.01693 -0.00240 -0.05450 -0.05779 2.09102 A4 2.12847 0.00006 -0.00124 -0.00137 -0.00339 2.12508 A5 2.03476 -0.00196 0.01010 -0.01585 -0.00561 2.02916 A6 2.10488 0.00133 -0.00477 -0.00129 -0.00648 2.09841 A7 2.10488 -0.00730 -0.00427 -0.00933 -0.01296 2.09192 A8 2.03877 0.01664 0.00751 0.02030 0.02637 2.06514 A9 2.13129 -0.00865 -0.00106 -0.01829 -0.01837 2.11293 A10 2.04283 -0.00176 0.00459 0.00198 0.00648 2.04931 A11 2.22639 -0.00216 -0.00737 -0.03332 -0.04287 2.18352 A12 1.99547 0.00146 0.00727 0.00732 0.01349 2.00896 A13 1.78409 0.02107 0.03044 0.04024 0.07231 1.85639 A14 1.98908 0.00646 -0.00981 -0.01102 -0.02102 1.96806 A15 1.92574 -0.02118 0.00261 0.00755 0.00997 1.93571 A16 1.88725 -0.02621 -0.02251 -0.02254 -0.04454 1.84272 A17 1.83062 0.01891 0.02167 0.00409 0.02295 1.85356 A18 2.02329 0.00418 -0.01684 -0.01148 -0.02785 1.99544 A19 1.96011 0.02486 0.02166 0.02175 0.04735 2.00746 A20 1.89274 0.02586 0.01228 0.02148 0.03220 1.92495 A21 1.88695 -0.01840 -0.00886 -0.02024 -0.02927 1.85768 A22 1.94999 0.00068 0.00735 0.00140 0.00874 1.95872 A23 1.99356 -0.00624 -0.01242 -0.03068 -0.04190 1.95167 A24 1.89283 -0.00727 0.00190 0.02335 0.02459 1.91742 A25 1.84879 0.00467 -0.00085 0.00390 0.00326 1.85205 A26 2.31300 -0.04090 -0.02475 0.00064 -0.02383 2.28918 A27 2.05504 0.03143 0.01763 -0.02060 -0.00298 2.05206 A28 1.89337 0.00819 0.01135 0.00571 0.01672 1.91009 A29 1.81882 -0.07306 -0.07751 0.03079 -0.04945 1.76937 A30 2.28833 0.00261 0.00657 -0.01044 -0.00270 2.28563 A31 1.94004 -0.01130 -0.00643 -0.01424 -0.02032 1.91972 A32 2.00720 0.00764 0.01160 -0.00396 0.00895 2.01615 A33 1.84736 -0.00790 -0.00985 0.00426 -0.00578 1.84158 A34 1.82051 0.00464 0.00182 0.01584 0.01732 1.83783 A35 1.86728 0.00716 0.00293 -0.00927 -0.00616 1.86112 A36 1.92061 -0.00357 0.00094 -0.00595 -0.00494 1.91567 A37 1.91345 -0.00009 -0.00205 0.00616 0.00397 1.91742 A38 1.91625 0.00039 0.00014 0.00449 0.00466 1.92090 A39 1.91087 -0.00341 -0.00197 0.00642 0.00432 1.91519 A40 1.93417 -0.00025 0.00007 -0.00199 -0.00192 1.93225 D1 -0.08668 -0.00662 0.01252 -0.06354 -0.05180 -0.13848 D2 -3.04353 -0.00325 -0.02228 0.04899 0.02610 -3.01743 D3 -2.85070 0.00108 -0.02956 0.05814 0.02835 -2.82236 D4 0.47564 0.00445 -0.06436 0.17067 0.10624 0.58188 D5 2.65617 0.00231 0.01025 0.02108 0.03053 2.68669 D6 -1.45679 -0.00075 -0.00306 -0.01580 -0.01937 -1.47616 D7 0.57091 -0.00583 -0.00546 -0.02253 -0.02826 0.54265 D8 -0.85498 -0.00535 0.05125 -0.09586 -0.04571 -0.90068 D9 1.31525 -0.00841 0.03795 -0.13274 -0.09560 1.21965 D10 -2.94023 -0.01349 0.03554 -0.13947 -0.10449 -3.04472 D11 3.13509 -0.00461 0.03665 -0.12253 -0.08668 3.04841 D12 0.12824 -0.00963 0.01224 -0.06166 -0.04950 0.07874 D13 0.17559 -0.00115 0.00219 -0.01164 -0.01040 0.16519 D14 -2.83125 -0.00617 -0.02222 0.04923 0.02678 -2.80447 D15 3.05107 0.01119 0.01653 -0.00326 0.01131 3.06238 D16 -0.30897 -0.00303 0.05185 -0.14197 -0.09130 -0.40028 D17 0.04643 0.00594 -0.00816 0.05780 0.04845 0.09487 D18 2.96957 -0.00828 0.02715 -0.08092 -0.05417 2.91540 D19 1.83892 0.03541 -0.01682 0.23700 0.21784 2.05676 D20 -2.41259 0.01998 -0.03039 0.22943 0.19787 -2.21473 D21 -0.10080 0.01185 -0.05966 0.21019 0.14951 0.04871 D22 -1.51613 0.02119 0.01757 0.10107 0.11678 -1.39934 D23 0.51555 0.00575 0.00399 0.09349 0.09681 0.61235 D24 2.82734 -0.00237 -0.02527 0.07425 0.04845 2.87578 D25 0.08350 0.01047 0.04838 -0.07092 -0.02443 0.05906 D26 -2.02045 0.00404 0.05541 -0.06875 -0.01544 -2.03588 D27 2.09383 0.00245 0.07578 -0.04523 0.02830 2.12213 D28 0.59511 -0.00417 0.01412 -0.07468 -0.06119 0.53392 D29 -1.51024 0.00478 0.02493 -0.04425 -0.01936 -1.52960 D30 2.71587 0.00773 0.03218 -0.04628 -0.01392 2.70194 D31 -1.31423 -0.02872 -0.03474 -0.12579 -0.16167 -1.47590 D32 2.86360 -0.01977 -0.02394 -0.09536 -0.11984 2.74376 D33 0.80652 -0.01682 -0.01668 -0.09739 -0.11440 0.69212 D34 2.88919 -0.01164 -0.01165 -0.09385 -0.10644 2.78275 D35 0.78384 -0.00269 -0.00084 -0.06342 -0.06461 0.71923 D36 -1.27324 0.00026 0.00642 -0.06545 -0.05917 -1.33241 D37 -1.37329 -0.01877 -0.03056 0.15089 0.12094 -1.25235 D38 -0.64784 -0.00358 0.05420 -0.06203 -0.00552 -0.65336 D39 2.74552 0.00081 0.02319 0.01899 0.04301 2.78854 D40 -0.03568 -0.00597 0.02092 -0.04910 -0.02914 -0.06483 D41 -2.82705 -0.00313 -0.03643 0.05385 0.01624 -2.81081 D42 2.87130 -0.00675 0.05064 -0.12744 -0.07630 2.79499 D43 0.07993 -0.00391 -0.00671 -0.02449 -0.03092 0.04901 D44 2.69906 -0.00686 0.02516 -0.04410 -0.02050 2.67857 D45 -0.24772 0.00445 0.00450 0.01832 0.02311 -0.22460 D46 0.12080 0.00225 0.00681 0.01941 0.02593 0.14672 D47 -2.73154 0.00495 -0.04034 0.10545 0.06503 -2.66651 D48 0.32061 -0.00294 -0.00134 -0.00927 -0.01081 0.30980 D49 2.40160 -0.00024 0.00111 -0.01265 -0.01154 2.39005 D50 -1.75002 -0.00293 0.00046 -0.01496 -0.01457 -1.76459 D51 -0.26910 -0.00170 -0.00502 -0.00679 -0.01158 -0.28068 D52 -2.35291 -0.00182 -0.00796 0.00328 -0.00462 -2.35753 D53 1.80321 0.00043 -0.00687 -0.00126 -0.00804 1.79516 Item Value Threshold Converged? Maximum Force 0.075460 0.000450 NO RMS Force 0.013452 0.000300 NO Maximum Displacement 0.700991 0.001800 NO RMS Displacement 0.131381 0.001200 NO Predicted change in Energy=-2.847457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056252 -1.417724 -0.315772 2 1 0 0.093720 -2.484729 -0.096951 3 6 0 1.136108 -0.827274 -0.854090 4 1 0 2.080695 -1.350926 -0.958801 5 6 0 1.084130 0.633971 -0.975645 6 1 0 1.956373 1.178504 -1.320982 7 6 0 0.021862 1.278596 -0.465205 8 1 0 0.033644 2.369829 -0.495838 9 6 0 -1.339510 0.656111 -0.215264 10 1 0 -1.513575 0.719439 0.858702 11 1 0 -2.155881 1.221166 -0.679628 12 6 0 -1.329647 -0.828375 -0.557471 13 1 0 -1.562508 -1.005162 -1.618336 14 1 0 -2.107579 -1.348298 0.015869 15 6 0 0.419181 0.745652 1.631962 16 1 0 -0.390983 1.466905 1.672597 17 6 0 0.411838 -0.583257 1.688044 18 1 0 -0.396077 -1.278988 1.840536 19 8 0 1.714798 1.214031 1.867509 20 8 0 1.686660 -1.055397 2.025992 21 6 0 2.435429 0.100440 2.368445 22 1 0 3.423565 0.059158 1.901668 23 1 0 2.525052 0.174757 3.466308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089856 0.000000 3 C 1.343319 2.099283 0.000000 4 H 2.125163 2.444661 1.085090 0.000000 5 C 2.387765 3.388113 1.467214 2.221091 0.000000 6 H 3.370654 4.288008 2.216748 2.558251 1.084703 7 C 2.700677 3.781982 2.414014 3.375917 1.343318 8 H 3.791899 4.871289 3.400771 4.271858 2.084931 9 C 2.501809 3.454421 2.955878 4.034706 2.540217 10 H 2.900209 3.709901 3.513801 4.528632 3.181228 11 H 3.462610 4.374229 3.881203 4.964089 3.306070 12 C 1.525276 2.231941 2.483532 3.473407 2.853007 13 H 2.118317 2.691992 2.810382 3.718531 3.178759 14 H 2.190199 2.479903 3.398499 4.300189 3.885807 15 C 2.933527 3.678373 3.027959 3.724019 2.693370 16 H 3.531956 4.356793 3.738905 4.579696 3.143711 17 C 2.199558 2.627357 2.654535 3.221830 3.004807 18 H 2.207603 2.334003 3.132513 3.738430 3.712317 19 O 3.800477 4.490860 3.450928 3.834176 2.969467 20 O 2.876346 3.014521 2.941091 3.025159 3.496688 21 C 3.894911 4.271403 3.596334 3.647309 3.646039 22 H 4.293835 4.642598 3.689502 3.460335 3.752639 23 H 4.789060 5.067649 4.647480 4.701782 4.692342 6 7 8 9 10 6 H 0.000000 7 C 2.117712 0.000000 8 H 2.407697 1.091727 0.000000 9 C 3.515445 1.517660 2.213843 0.000000 10 H 4.123386 2.103083 2.636751 1.089822 0.000000 11 H 4.162186 2.189028 2.479360 1.096076 1.740905 12 C 3.925359 2.504879 3.477194 1.523452 2.105969 13 H 4.152029 3.009235 3.898496 2.185902 3.018669 14 H 4.968662 3.415629 4.321012 2.158937 2.310572 15 C 3.357112 2.200000 2.704464 2.552108 2.081866 16 H 3.815071 2.185428 2.386983 2.262986 1.575228 17 C 3.813611 2.873162 3.692302 2.868072 2.468206 18 H 4.644188 3.468767 4.353983 2.976741 2.491286 19 O 3.197826 2.883011 3.122107 3.738718 3.418290 20 O 4.033025 3.798043 4.563361 4.136447 3.841108 21 C 3.873446 3.904219 4.372964 4.608090 4.272835 22 H 3.713632 4.319803 4.751716 5.246393 5.089116 23 H 4.924332 4.789698 5.169531 5.359152 4.838057 11 12 13 14 15 11 H 0.000000 12 C 2.213189 0.000000 13 H 2.487931 1.100415 0.000000 14 H 2.662366 1.097368 1.756550 0.000000 15 C 3.492923 3.213966 4.190093 3.657990 0.000000 16 H 2.950969 3.335057 4.279465 3.690097 1.085460 17 C 3.931285 2.852225 3.874041 3.119121 1.330112 18 H 3.962185 2.612478 3.660510 2.502689 2.192559 19 O 4.633586 4.395520 5.274150 4.960308 1.397671 20 O 5.221900 3.977930 4.882698 4.303793 2.237306 21 C 5.623781 4.857930 5.753285 5.317178 2.241420 22 H 6.256483 5.424768 6.195493 6.010884 3.093597 23 H 6.339944 5.661782 6.629778 5.973817 2.850515 16 17 18 19 20 16 H 0.000000 17 C 2.201800 0.000000 18 H 2.751028 1.077043 0.000000 19 O 2.129847 2.227141 3.266751 0.000000 20 O 3.286867 1.400820 2.102898 2.275128 0.000000 21 C 3.215593 2.241721 3.193578 1.417861 1.419116 22 H 4.072469 3.086881 4.047720 2.062713 2.067494 23 H 3.659276 2.863998 3.645477 2.071898 2.071398 21 22 23 21 C 0.000000 22 H 1.093617 0.000000 23 H 1.104019 1.807979 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 1.106701 -1.357718 0.185670 2 1 0 0.991424 -2.424852 -0.003334 3 6 0 0.711252 -0.861884 1.369847 4 1 0 0.168034 -1.465896 2.089224 5 6 0 0.741238 0.598811 1.504705 6 1 0 0.353014 1.066263 2.403233 7 6 0 1.065613 1.331861 0.426780 8 1 0 1.009736 2.417980 0.522121 9 6 0 1.865274 0.830079 -0.761517 10 1 0 1.207541 0.903692 -1.627358 11 1 0 2.727374 1.466598 -0.991754 12 6 0 2.200022 -0.648029 -0.606453 13 1 0 3.136528 -0.799032 -0.048720 14 1 0 2.357266 -1.100242 -1.593871 15 6 0 -0.685753 0.756881 -0.774101 16 1 0 -0.201816 1.546225 -1.340638 17 6 0 -0.636072 -0.566497 -0.898197 18 1 0 -0.143631 -1.189354 -1.625914 19 8 0 -1.779979 1.108780 0.021086 20 8 0 -1.729554 -1.150111 -0.245520 21 6 0 -2.567236 -0.065920 0.124222 22 1 0 -2.910491 -0.191650 1.154933 23 1 0 -3.424949 -0.004592 -0.568183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0239746 1.0521116 0.9691850 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 661.1430076086 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= 1.12D-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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996812 -0.071142 -0.029676 -0.020611 Ang= -9.15 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) = -500.458209013 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0083 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 -0.020936491 -0.021763239 -0.004402312 2 1 -0.000310982 -0.000263989 0.000438033 3 6 0.022026692 0.045614773 -0.018421816 4 1 0.000608451 0.000553930 -0.001150049 5 6 0.021999087 -0.047925462 -0.020700851 6 1 0.001241171 0.000545784 0.001297459 7 6 -0.024095085 0.023737057 -0.005360613 8 1 0.000346774 -0.000227640 0.003830719 9 6 -0.001749867 -0.001945641 -0.003336850 10 1 -0.018621071 0.002216216 -0.003600382 11 1 0.001282148 -0.003061543 -0.006502336 12 6 -0.000161346 -0.004822333 -0.002996109 13 1 -0.000600590 0.001979825 0.000548665 14 1 0.001529135 -0.001753955 0.000245546 15 6 0.011353025 0.054274721 0.012330814 16 1 0.015483715 -0.002914494 0.016749929 17 6 -0.004808840 -0.048067413 0.019532754 18 1 -0.000435959 0.003622983 0.011093698 19 8 -0.000850610 0.000925706 0.002156283 20 8 -0.001334859 -0.000993616 -0.002976995 21 6 -0.002581925 0.000748061 0.001208414 22 1 0.000060535 -0.000131724 -0.000187778 23 1 0.000556894 -0.000348007 0.000203777 ------------------------------------------------------------------- Cartesian Forces: Max 0.054274721 RMS 0.014916050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047116366 RMS 0.009407787 Search for a local minimum. Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.49D-02 DEPred=-2.85D-02 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 8.4853D-01 1.7890D+00 Trust test= 8.75D-01 RLast= 5.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00901 0.01387 0.01488 0.01529 Eigenvalues --- 0.01989 0.02018 0.02057 0.02392 0.02619 Eigenvalues --- 0.02881 0.03063 0.03614 0.05057 0.05734 Eigenvalues --- 0.06222 0.07519 0.07672 0.07798 0.08185 Eigenvalues --- 0.09134 0.10043 0.10761 0.11629 0.11914 Eigenvalues --- 0.14425 0.14835 0.15099 0.15452 0.15559 Eigenvalues --- 0.15822 0.16062 0.20169 0.21939 0.22580 Eigenvalues --- 0.23307 0.26286 0.28832 0.30110 0.31116 Eigenvalues --- 0.33248 0.33278 0.33877 0.34088 0.34424 Eigenvalues --- 0.34655 0.35051 0.35058 0.35073 0.35110 Eigenvalues --- 0.36224 0.38560 0.39673 0.44722 0.46904 Eigenvalues --- 0.61940 1.254911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.82085506D-02 EMin= 5.13691399D-03 Quartic linear search produced a step of 0.20146. Iteration 1 RMS(Cart)= 0.08329913 RMS(Int)= 0.00645625 Iteration 2 RMS(Cart)= 0.01172943 RMS(Int)= 0.00155473 Iteration 3 RMS(Cart)= 0.00016694 RMS(Int)= 0.00155385 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00155385 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00155385 Iteration 1 RMS(Cart)= 0.00047709 RMS(Int)= 0.00006275 Iteration 2 RMS(Cart)= 0.00003515 RMS(Int)= 0.00006557 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00006627 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00006637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 0.00033 -0.00010 0.00074 0.00064 2.06016 R2 2.53850 0.03142 0.00000 0.00000 0.00000 2.53850 R3 2.88235 0.00554 -0.00231 0.00792 0.00581 2.88816 R4 4.15656 0.02264 0.00000 0.00000 0.00000 4.15656 R5 2.05052 0.00037 0.00018 0.00182 0.00199 2.05251 R6 2.77263 -0.03372 0.00000 0.00000 0.00000 2.77263 R7 2.04979 0.00086 0.00025 0.00275 0.00301 2.05280 R8 2.53850 0.03242 0.00000 0.00000 0.00000 2.53850 R9 2.06306 -0.00033 -0.00019 -0.00073 -0.00092 2.06215 R10 2.86796 0.00410 -0.00332 0.00818 0.00455 2.87251 R11 4.15740 0.02640 0.00000 0.00000 0.00000 4.15740 R12 2.05947 0.01252 -0.02710 0.03673 0.00743 2.06689 R13 2.07128 0.00022 -0.00199 0.00059 -0.00140 2.06988 R14 2.87891 0.00614 -0.00123 0.02887 0.02692 2.90582 R15 2.97675 0.01615 0.00189 0.25748 0.25764 3.23439 R16 2.07948 -0.00072 -0.00038 -0.00216 -0.00253 2.07695 R17 2.07372 -0.00013 0.00026 -0.00046 -0.00020 2.07352 R18 2.05122 -0.00994 0.00711 -0.02276 -0.01524 2.03598 R19 2.51355 0.04712 0.00000 0.00000 0.00000 2.51355 R20 2.64122 -0.00402 0.00244 -0.00502 -0.00208 2.63913 R21 2.03532 -0.00044 0.00419 0.00225 0.00645 2.04176 R22 2.64717 -0.00403 -0.00063 -0.00619 -0.00656 2.64061 R23 2.67937 0.00469 -0.00048 0.00218 0.00107 2.68044 R24 2.68174 0.00605 0.00074 0.00325 0.00285 2.68459 R25 2.06664 0.00014 0.00008 0.00035 0.00043 2.06706 R26 2.08629 0.00023 -0.00038 0.00061 0.00023 2.08653 A1 2.07505 0.00070 0.00340 0.00997 0.01289 2.08794 A2 2.02789 0.00062 0.00208 0.00780 0.00950 2.03739 A3 2.09102 -0.00223 -0.01164 -0.02607 -0.03848 2.05255 A4 2.12508 0.00037 -0.00068 0.00495 0.00411 2.12919 A5 2.02916 0.00112 -0.00113 0.00387 0.00225 2.03141 A6 2.09841 -0.00161 -0.00130 -0.00872 -0.01011 2.08829 A7 2.09192 -0.00106 -0.00261 -0.00889 -0.01165 2.08028 A8 2.06514 0.00176 0.00531 0.01028 0.01319 2.07834 A9 2.11293 -0.00089 -0.00370 -0.01101 -0.01455 2.09837 A10 2.04931 -0.00051 0.00131 0.00639 0.00811 2.05743 A11 2.18352 0.00049 -0.00864 -0.01738 -0.02756 2.15596 A12 2.00896 -0.00074 0.00272 0.00826 0.01067 2.01963 A13 1.85639 -0.00042 0.01457 -0.02930 -0.01571 1.84068 A14 1.96806 -0.00108 -0.00424 -0.00110 -0.00544 1.96261 A15 1.93571 -0.00326 0.00201 -0.00846 -0.00730 1.92841 A16 1.84272 -0.00320 -0.00897 0.01565 0.00832 1.85104 A17 1.85356 0.00742 0.00462 0.05288 0.05619 1.90975 A18 1.99544 0.00109 -0.00561 -0.02494 -0.03057 1.96487 A19 2.00746 -0.00616 0.00954 0.01785 0.02161 2.02906 A20 1.92495 0.00054 0.00649 0.01201 0.01692 1.94186 A21 1.85768 -0.00117 -0.00590 0.00109 -0.00427 1.85341 A22 1.95872 0.00047 0.00176 -0.01037 -0.00860 1.95012 A23 1.95167 -0.00088 -0.00844 -0.01817 -0.02596 1.92571 A24 1.91742 0.00060 0.00495 0.00960 0.01469 1.93211 A25 1.85205 0.00036 0.00066 0.00452 0.00513 1.85718 A26 2.28918 -0.01798 -0.00480 -0.07933 -0.08667 2.20251 A27 2.05206 0.01725 -0.00060 0.03637 0.02937 2.08143 A28 1.91009 -0.00100 0.00337 0.01010 0.01209 1.92218 A29 1.76937 -0.02507 -0.00996 0.01110 -0.00407 1.76530 A30 2.28563 -0.00025 -0.00054 -0.03417 -0.03811 2.24752 A31 1.91972 -0.00699 -0.00409 -0.00054 -0.00494 1.91478 A32 2.01615 0.00504 0.00180 -0.00533 -0.00717 2.00898 A33 1.84158 -0.00187 -0.00116 -0.00677 -0.00722 1.83436 A34 1.83783 0.00088 0.00349 -0.00470 -0.00073 1.83711 A35 1.86112 0.00979 -0.00124 0.00800 0.00622 1.86734 A36 1.91567 -0.00260 -0.00100 -0.00308 -0.00363 1.91204 A37 1.91742 -0.00172 0.00080 0.00274 0.00335 1.92077 A38 1.92090 -0.00193 0.00094 -0.00144 -0.00008 1.92083 A39 1.91519 -0.00319 0.00087 -0.00295 -0.00226 1.91293 A40 1.93225 -0.00004 -0.00039 -0.00288 -0.00328 1.92897 D1 -0.13848 -0.00098 -0.01044 -0.00185 -0.01252 -0.15100 D2 -3.01743 -0.00022 0.00526 -0.00093 0.00447 -3.01296 D3 -2.82236 0.00105 0.00571 0.01606 0.02182 -2.80053 D4 0.58188 0.00181 0.02140 0.01698 0.03881 0.62069 D5 2.68669 0.00046 0.00615 0.00004 0.00598 2.69268 D6 -1.47616 -0.00101 -0.00390 -0.01439 -0.01849 -1.49464 D7 0.54265 -0.00103 -0.00569 -0.01375 -0.01932 0.52333 D8 -0.90068 -0.00146 -0.00921 -0.01654 -0.02602 -0.92671 D9 1.21965 -0.00294 -0.01926 -0.03098 -0.05049 1.16916 D10 -3.04472 -0.00296 -0.02105 -0.03033 -0.05133 -3.09605 D11 3.04841 -0.00189 -0.01746 -0.04617 -0.06429 2.98412 D12 0.07874 -0.00058 -0.00997 0.01703 0.00704 0.08578 D13 0.16519 -0.00145 -0.00209 -0.04742 -0.04994 0.11525 D14 -2.80447 -0.00014 0.00540 0.01578 0.02138 -2.78309 D15 3.06238 -0.00010 0.00228 -0.05380 -0.05275 3.00963 D16 -0.40028 -0.00309 -0.01839 -0.06225 -0.08152 -0.48179 D17 0.09487 0.00124 0.00976 0.00994 0.01899 0.11386 D18 2.91540 -0.00175 -0.01091 0.00149 -0.00977 2.90563 D19 2.05676 0.00955 0.04389 0.10168 0.14352 2.20028 D20 -2.21473 0.00488 0.03986 0.10229 0.14137 -2.07336 D21 0.04871 0.00266 0.03012 0.05978 0.08961 0.13831 D22 -1.39934 0.00666 0.02353 0.09324 0.11510 -1.28425 D23 0.61235 0.00198 0.01950 0.09385 0.11295 0.72530 D24 2.87578 -0.00024 0.00976 0.05134 0.06119 2.93697 D25 0.05906 -0.01125 -0.00492 -0.14559 -0.15104 -0.09197 D26 -2.03588 -0.00820 -0.00311 -0.13774 -0.14118 -2.17706 D27 2.12213 -0.01158 0.00570 -0.14374 -0.13966 1.98248 D28 0.53392 -0.00127 -0.01233 -0.01411 -0.02746 0.50646 D29 -1.52960 0.00039 -0.00390 -0.01179 -0.01647 -1.54608 D30 2.70194 0.00011 -0.00280 -0.01235 -0.01600 2.68595 D31 -1.47590 -0.00329 -0.03257 -0.00478 -0.03685 -1.51276 D32 2.74376 -0.00162 -0.02414 -0.00246 -0.02587 2.71789 D33 0.69212 -0.00191 -0.02305 -0.00302 -0.02539 0.66673 D34 2.78275 -0.00474 -0.02144 -0.04448 -0.06588 2.71687 D35 0.71923 -0.00307 -0.01302 -0.04216 -0.05489 0.66434 D36 -1.33241 -0.00336 -0.01192 -0.04272 -0.05441 -1.38682 D37 -1.25235 -0.02295 0.02437 0.18115 0.21106 -1.04129 D38 -0.65336 -0.01541 -0.00111 -0.15020 -0.14800 -0.80135 D39 2.78854 -0.00817 0.00867 -0.00325 0.00551 2.79404 D40 -0.06483 -0.00478 -0.00587 -0.02958 -0.03720 -0.10203 D41 -2.81081 0.00117 0.00327 0.09296 0.09118 -2.71964 D42 2.79499 -0.00883 -0.01537 -0.16249 -0.17499 2.62001 D43 0.04901 -0.00288 -0.00623 -0.03995 -0.04661 0.00240 D44 2.67857 -0.00511 -0.00413 -0.09380 -0.10328 2.57528 D45 -0.22460 0.00431 0.00466 0.03926 0.04464 -0.17996 D46 0.14672 0.00063 0.00522 0.02451 0.02932 0.17604 D47 -2.66651 0.00637 0.01310 0.13371 0.14631 -2.52020 D48 0.30980 -0.00157 -0.00218 -0.02297 -0.02581 0.28399 D49 2.39005 0.00038 -0.00233 -0.02173 -0.02429 2.36576 D50 -1.76459 -0.00248 -0.00293 -0.02554 -0.02856 -1.79315 D51 -0.28068 -0.00029 -0.00233 -0.00094 -0.00256 -0.28323 D52 -2.35753 -0.00184 -0.00093 -0.00115 -0.00180 -2.35933 D53 1.79516 0.00157 -0.00162 0.00532 0.00380 1.79897 Item Value Threshold Converged? Maximum Force 0.028562 0.000450 NO RMS Force 0.005685 0.000300 NO Maximum Displacement 0.307556 0.001800 NO RMS Displacement 0.078706 0.001200 NO Predicted change in Energy=-1.199965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111528 -1.416294 -0.290258 2 1 0 0.183699 -2.478062 -0.053706 3 6 0 1.143804 -0.797041 -0.886445 4 1 0 2.106374 -1.282088 -1.020225 5 6 0 1.040432 0.660314 -1.021150 6 1 0 1.905476 1.223834 -1.359051 7 6 0 -0.005118 1.294819 -0.465515 8 1 0 0.000452 2.386044 -0.467393 9 6 0 -1.359305 0.642528 -0.239017 10 1 0 -1.578845 0.787383 0.822639 11 1 0 -2.163179 1.146696 -0.786154 12 6 0 -1.289850 -0.862605 -0.546030 13 1 0 -1.502586 -1.045873 -1.608630 14 1 0 -2.052825 -1.409893 0.021708 15 6 0 0.460475 0.792905 1.625252 16 1 0 -0.339064 1.502083 1.761572 17 6 0 0.358946 -0.530749 1.707904 18 1 0 -0.492344 -1.126931 2.003287 19 8 0 1.775654 1.190674 1.875225 20 8 0 1.604951 -1.080308 2.021013 21 6 0 2.428134 0.027403 2.357932 22 1 0 3.405125 -0.070967 1.875951 23 1 0 2.541611 0.084558 3.454741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090192 0.000000 3 C 1.343319 2.107389 0.000000 4 H 2.128444 2.461949 1.086144 0.000000 5 C 2.389428 3.394016 1.467214 2.215662 0.000000 6 H 3.366132 4.286313 2.210755 2.536693 1.086294 7 C 2.719274 3.799983 2.423444 3.377359 1.343318 8 H 3.808082 4.885105 3.408063 4.265645 2.089581 9 C 2.530755 3.486156 2.959236 4.040466 2.524042 10 H 2.992004 3.812830 3.583878 4.610823 3.205669 11 H 3.462531 4.379862 3.837227 4.917608 3.248833 12 C 1.528349 2.241302 2.458222 3.454731 2.824046 13 H 2.116762 2.704166 2.754424 3.664234 3.118196 14 H 2.186730 2.479659 3.379166 4.289626 3.865430 15 C 2.944741 3.687103 3.050162 3.743411 2.712448 16 H 3.595826 4.405686 3.807475 4.633591 3.217938 17 C 2.199558 2.631731 2.723520 3.325763 3.054634 18 H 2.389297 2.552217 3.337118 3.989866 3.832867 19 O 3.775568 4.440126 3.460790 3.821984 3.034934 20 O 2.772215 2.877174 2.957399 3.088894 3.550099 21 C 3.803135 4.138942 3.585414 3.637340 3.707357 22 H 4.165351 4.460411 3.643019 3.397264 3.810478 23 H 4.709870 4.943275 4.645102 4.699199 4.755905 6 7 8 9 10 6 H 0.000000 7 C 2.110407 0.000000 8 H 2.403103 1.091241 0.000000 9 C 3.500171 1.520068 2.222824 0.000000 10 H 4.134096 2.096055 2.591154 1.093752 0.000000 11 H 4.109516 2.186773 2.513741 1.095334 1.748933 12 C 3.901839 2.512269 3.496396 1.537695 2.163153 13 H 4.102286 3.004657 3.916581 2.178777 3.045934 14 H 4.950875 3.427237 4.343306 2.182058 2.386246 15 C 3.343620 2.200000 2.669995 2.609542 2.191584 16 H 3.854046 2.261502 2.421764 2.404596 1.711563 17 C 3.857010 2.861641 3.656243 2.849468 2.505234 18 H 4.751943 3.492456 4.322974 2.985052 2.497802 19 O 3.237051 2.942968 3.173029 3.820793 3.538819 20 O 4.101734 3.796890 4.558748 4.106424 3.880841 21 C 3.939617 3.936866 4.409001 4.633273 4.357817 22 H 3.793507 4.356328 4.808323 5.261365 5.165867 23 H 4.987505 4.828971 5.209363 5.401141 4.939643 11 12 13 14 15 11 H 0.000000 12 C 2.204009 0.000000 13 H 2.433148 1.099074 0.000000 14 H 2.683462 1.097261 1.758772 0.000000 15 C 3.581006 3.243273 4.206270 3.706797 0.000000 16 H 3.153506 3.438135 4.382251 3.800488 1.077395 17 C 3.923680 2.812273 3.837976 3.071285 1.330112 18 H 3.967626 2.684195 3.751414 2.538074 2.176361 19 O 4.753870 4.413134 5.280744 4.985551 1.396568 20 O 5.199860 3.875175 4.778314 4.181527 2.230556 21 C 5.676112 4.800887 5.686484 5.253832 2.234837 22 H 6.290908 5.341861 6.097408 5.917783 3.078975 23 H 6.422490 5.619909 6.578080 5.926882 2.860055 16 17 18 19 20 16 H 0.000000 17 C 2.150001 0.000000 18 H 2.644549 1.080454 0.000000 19 O 2.140543 2.235699 3.245228 0.000000 20 O 3.242723 1.397348 2.097888 2.282050 0.000000 21 C 3.191819 2.239555 3.160293 1.418427 1.420623 22 H 4.062822 3.085262 4.039992 2.060804 2.068922 23 H 3.629668 2.862528 3.574816 2.074862 2.071188 21 22 23 21 C 0.000000 22 H 1.093844 0.000000 23 H 1.104143 1.806217 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 1.030099 -1.367822 0.236473 2 1 0 0.861056 -2.435654 0.096193 3 6 0 0.730346 -0.797156 1.415029 4 1 0 0.195620 -1.332578 2.194195 5 6 0 0.826687 0.665681 1.474559 6 1 0 0.455287 1.185790 2.352956 7 6 0 1.102754 1.348072 0.350890 8 1 0 1.046078 2.437198 0.388307 9 6 0 1.893441 0.768259 -0.810677 10 1 0 1.261294 0.907830 -1.692268 11 1 0 2.815838 1.325012 -1.008075 12 6 0 2.144919 -0.733235 -0.594387 13 1 0 3.074468 -0.887180 -0.028522 14 1 0 2.278194 -1.246523 -1.554988 15 6 0 -0.715407 0.787296 -0.753564 16 1 0 -0.304861 1.537398 -1.408987 17 6 0 -0.640673 -0.529861 -0.923008 18 1 0 -0.246006 -1.082651 -1.763271 19 8 0 -1.814509 1.107451 0.046360 20 8 0 -1.691574 -1.152643 -0.244531 21 6 0 -2.553879 -0.097869 0.158026 22 1 0 -2.863588 -0.242415 1.197103 23 1 0 -3.434427 -0.064880 -0.507316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0010486 1.0507403 0.9699863 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 659.8099503215 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.014460 -0.006202 0.005011 Ang= 1.89 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) = -500.470052480 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0085 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 -0.029620381 -0.016644415 0.003515326 2 1 -0.000401121 0.000863188 0.001038366 3 6 0.023868805 0.048958465 -0.017266014 4 1 0.000293860 0.000824512 -0.001212610 5 6 0.031515035 -0.048221971 -0.018425216 6 1 0.000784290 -0.000385894 0.000064073 7 6 -0.027129998 0.019682041 0.000595935 8 1 -0.000384914 -0.000401542 0.002409728 9 6 0.003007308 -0.002381597 -0.000287774 10 1 -0.015398578 -0.000742744 -0.002935923 11 1 0.001260133 -0.001621994 -0.004530894 12 6 -0.000494888 -0.002516507 -0.000141061 13 1 -0.002081840 0.001784429 0.000282324 14 1 0.000796807 0.000067991 0.000516083 15 6 0.007921941 0.050612833 0.007877791 16 1 0.008585320 0.005386859 0.010709738 17 6 -0.002252559 -0.056358640 0.012446277 18 1 -0.000403609 0.002259220 0.002699705 19 8 -0.006101835 0.000934397 -0.002947224 20 8 0.005981310 0.000674576 0.003549842 21 6 -0.000099460 -0.003285403 0.002224472 22 1 -0.000100926 -0.000474820 -0.000241715 23 1 0.000455298 0.000987017 0.000058771 ------------------------------------------------------------------- Cartesian Forces: Max 0.056358640 RMS 0.015175771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056063907 RMS 0.008482862 Search for a local minimum. Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.18D-02 DEPred=-1.20D-02 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 6.43D-01 DXNew= 1.4270D+00 1.9303D+00 Trust test= 9.87D-01 RLast= 6.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00832 0.01380 0.01508 0.01526 Eigenvalues --- 0.02037 0.02078 0.02411 0.02459 0.02696 Eigenvalues --- 0.02926 0.03482 0.03644 0.05099 0.05630 Eigenvalues --- 0.05874 0.07005 0.07585 0.07875 0.08695 Eigenvalues --- 0.09272 0.10023 0.11126 0.11684 0.11994 Eigenvalues --- 0.14259 0.14393 0.14875 0.15385 0.15609 Eigenvalues --- 0.15665 0.17621 0.19997 0.22045 0.22640 Eigenvalues --- 0.23447 0.26259 0.29215 0.30157 0.31484 Eigenvalues --- 0.33248 0.33278 0.33900 0.34088 0.34424 Eigenvalues --- 0.34628 0.35048 0.35062 0.35072 0.35092 Eigenvalues --- 0.36226 0.38573 0.39709 0.45043 0.46911 Eigenvalues --- 0.63728 1.250571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15298520D-02 EMin= 4.13495600D-03 Quartic linear search produced a step of 0.53069. Iteration 1 RMS(Cart)= 0.08127133 RMS(Int)= 0.01858826 Iteration 2 RMS(Cart)= 0.10211904 RMS(Int)= 0.00517291 Iteration 3 RMS(Cart)= 0.00697606 RMS(Int)= 0.00281609 Iteration 4 RMS(Cart)= 0.00024303 RMS(Int)= 0.00281594 Iteration 5 RMS(Cart)= 0.00000761 RMS(Int)= 0.00281594 Iteration 6 RMS(Cart)= 0.00000025 RMS(Int)= 0.00281594 Iteration 1 RMS(Cart)= 0.00092523 RMS(Int)= 0.00010804 Iteration 2 RMS(Cart)= 0.00006231 RMS(Int)= 0.00011286 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00011417 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00011436 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00011439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00064 0.00034 -0.00192 -0.00158 2.05858 R2 2.53850 0.03670 0.00000 0.00000 0.00000 2.53850 R3 2.88816 -0.00150 0.00308 -0.00095 0.00368 2.89184 R4 4.15656 0.01420 0.00000 0.00000 0.00000 4.15656 R5 2.05251 0.00004 0.00106 -0.00102 0.00004 2.05256 R6 2.77263 -0.03510 0.00000 0.00000 0.00000 2.77263 R7 2.05280 0.00040 0.00159 0.00052 0.00211 2.05491 R8 2.53850 0.03604 0.00000 0.00000 0.00000 2.53850 R9 2.06215 -0.00041 -0.00049 -0.00086 -0.00135 2.06080 R10 2.87251 0.00417 0.00242 0.01292 0.01469 2.88721 R11 4.15740 0.01718 0.00000 0.00000 0.00000 4.15740 R12 2.06689 0.00519 0.00394 0.01218 0.01184 2.07873 R13 2.06988 0.00059 -0.00074 0.00283 0.00209 2.07197 R14 2.90582 -0.00421 0.01428 -0.02329 -0.01053 2.89530 R15 3.23439 0.00982 0.13673 0.12095 0.25355 3.48793 R16 2.07695 -0.00017 -0.00134 -0.00076 -0.00211 2.07484 R17 2.07352 -0.00032 -0.00011 -0.00113 -0.00124 2.07228 R18 2.03598 0.00481 -0.00809 0.00494 -0.00208 2.03390 R19 2.51355 0.05606 0.00000 0.00000 0.00000 2.51355 R20 2.63913 -0.00597 -0.00111 -0.00869 -0.00946 2.62967 R21 2.04176 -0.00019 0.00342 -0.00245 0.00097 2.04274 R22 2.64061 0.00359 -0.00348 0.01688 0.01407 2.65468 R23 2.68044 0.00606 0.00057 0.00283 0.00209 2.68253 R24 2.68459 0.00188 0.00151 -0.00847 -0.00802 2.67656 R25 2.06706 0.00006 0.00023 0.00021 0.00044 2.06751 R26 2.08653 0.00016 0.00012 0.00021 0.00033 2.08686 A1 2.08794 -0.00077 0.00684 -0.00578 0.00063 2.08857 A2 2.03739 -0.00156 0.00504 -0.01599 -0.01152 2.02586 A3 2.05255 0.00202 -0.02042 0.01104 -0.00985 2.04270 A4 2.12919 0.00083 0.00218 0.01334 0.01597 2.14515 A5 2.03141 0.00116 0.00119 -0.01250 -0.01287 2.01854 A6 2.08829 -0.00195 -0.00537 -0.00670 -0.01163 2.07666 A7 2.08028 0.00109 -0.00618 0.00666 0.00049 2.08077 A8 2.07834 -0.00419 0.00700 -0.03658 -0.03441 2.04392 A9 2.09837 0.00271 -0.00772 0.01964 0.01192 2.11029 A10 2.05743 0.00034 0.00431 -0.00498 0.00010 2.05753 A11 2.15596 0.00108 -0.01462 0.01184 -0.00593 2.15003 A12 2.01963 -0.00158 0.00566 -0.02005 -0.01396 2.00567 A13 1.84068 0.00109 -0.00834 0.06470 0.05569 1.89637 A14 1.96261 -0.00136 -0.00289 -0.01480 -0.01862 1.94399 A15 1.92841 0.00159 -0.00387 -0.00112 -0.00719 1.92122 A16 1.85104 0.00087 0.00442 0.00310 0.00992 1.86096 A17 1.90975 -0.00130 0.02982 -0.03056 -0.00362 1.90613 A18 1.96487 -0.00083 -0.01622 -0.01661 -0.03130 1.93358 A19 2.02906 -0.00595 0.01147 -0.00228 -0.00750 2.02157 A20 1.94186 -0.00339 0.00898 -0.02118 -0.01602 1.92585 A21 1.85341 0.00178 -0.00227 0.01269 0.01213 1.86554 A22 1.95012 0.00173 -0.00457 0.01555 0.01133 1.96145 A23 1.92571 0.00004 -0.01378 -0.00466 -0.01751 1.90820 A24 1.93211 0.00031 0.00780 -0.00267 0.00640 1.93851 A25 1.85718 -0.00027 0.00272 0.00177 0.00394 1.86112 A26 2.20251 0.00870 -0.04599 0.03716 -0.01233 2.19018 A27 2.08143 -0.00236 0.01559 -0.04187 -0.03212 2.04931 A28 1.92218 -0.00746 0.00641 -0.00537 0.00070 1.92288 A29 1.76530 0.00714 -0.00216 0.05731 0.04178 1.80708 A30 2.24752 0.00036 -0.02023 -0.03456 -0.06061 2.18691 A31 1.91478 -0.00751 -0.00262 -0.00246 -0.00703 1.90775 A32 2.00898 0.00424 -0.00381 -0.00615 -0.01845 1.99053 A33 1.83436 0.00526 -0.00383 0.00900 0.00575 1.84012 A34 1.83711 0.00255 -0.00039 0.00562 0.00655 1.84365 A35 1.86734 0.00734 0.00330 -0.00746 -0.00514 1.86219 A36 1.91204 -0.00150 -0.00193 0.00616 0.00450 1.91655 A37 1.92077 -0.00259 0.00178 -0.00676 -0.00477 1.91600 A38 1.92083 -0.00302 -0.00004 -0.00726 -0.00696 1.91387 A39 1.91293 -0.00011 -0.00120 0.01470 0.01365 1.92659 A40 1.92897 0.00006 -0.00174 0.00035 -0.00139 1.92758 D1 -0.15100 0.00027 -0.00664 0.01372 0.00690 -0.14410 D2 -3.01296 0.00043 0.00237 0.03840 0.04130 -2.97166 D3 -2.80053 0.00137 0.01158 0.04140 0.05311 -2.74743 D4 0.62069 0.00153 0.02060 0.06608 0.08750 0.70819 D5 2.69268 -0.00068 0.00317 -0.01184 -0.00894 2.68373 D6 -1.49464 -0.00143 -0.00981 -0.02153 -0.03162 -1.52626 D7 0.52333 0.00016 -0.01026 -0.00406 -0.01364 0.50969 D8 -0.92671 -0.00156 -0.01381 -0.03612 -0.05005 -0.97676 D9 1.16916 -0.00230 -0.02680 -0.04581 -0.07273 1.09643 D10 -3.09605 -0.00071 -0.02724 -0.02834 -0.05475 3.13239 D11 2.98412 -0.00041 -0.03412 -0.04954 -0.08365 2.90047 D12 0.08578 0.00097 0.00374 -0.00538 -0.00160 0.08418 D13 0.11525 -0.00071 -0.02651 -0.02891 -0.05539 0.05986 D14 -2.78309 0.00067 0.01135 0.01526 0.02666 -2.75643 D15 3.00963 -0.00126 -0.02800 -0.03780 -0.06646 2.94317 D16 -0.48179 -0.00212 -0.04326 -0.08639 -0.13020 -0.61199 D17 0.11386 0.00038 0.01008 0.00879 0.01883 0.13269 D18 2.90563 -0.00048 -0.00519 -0.03980 -0.04491 2.86071 D19 2.20028 0.00125 0.07616 0.11002 0.18309 2.38338 D20 -2.07336 0.00225 0.07502 0.14425 0.21837 -1.85499 D21 0.13831 0.00136 0.04756 0.10980 0.15852 0.29683 D22 -1.28425 0.00075 0.06108 0.06497 0.12359 -1.16065 D23 0.72530 0.00175 0.05994 0.09920 0.15887 0.88417 D24 2.93697 0.00086 0.03247 0.06475 0.09901 3.03598 D25 -0.09197 -0.00309 -0.08016 -0.07801 -0.15900 -0.25098 D26 -2.17706 -0.00248 -0.07492 -0.09404 -0.17108 -2.34814 D27 1.98248 -0.00129 -0.07411 -0.05900 -0.13750 1.84497 D28 0.50646 -0.00031 -0.01457 -0.05283 -0.06778 0.43868 D29 -1.54608 -0.00044 -0.00874 -0.05245 -0.06223 -1.60831 D30 2.68595 -0.00032 -0.00849 -0.05010 -0.06014 2.62581 D31 -1.51276 -0.00177 -0.01956 -0.11267 -0.12917 -1.64192 D32 2.71789 -0.00190 -0.01373 -0.11229 -0.12362 2.59427 D33 0.66673 -0.00178 -0.01347 -0.10994 -0.12152 0.54521 D34 2.71687 -0.00150 -0.03496 -0.08631 -0.12030 2.59657 D35 0.66434 -0.00162 -0.02913 -0.08593 -0.11476 0.54958 D36 -1.38682 -0.00151 -0.02888 -0.08358 -0.11266 -1.49948 D37 -1.04129 -0.00540 0.11201 0.25164 0.37207 -0.66922 D38 -0.80135 -0.00998 -0.07854 -0.22731 -0.29930 -1.10065 D39 2.79404 -0.00481 0.00292 -0.19624 -0.19254 2.60150 D40 -0.10203 0.00033 -0.01974 0.00909 -0.01003 -0.11206 D41 -2.71964 0.00583 0.04839 0.10251 0.14670 -2.57294 D42 2.62001 -0.00378 -0.09287 -0.02891 -0.11730 2.50271 D43 0.00240 0.00172 -0.02473 0.06451 0.03944 0.04183 D44 2.57528 -0.00095 -0.05481 -0.06607 -0.12128 2.45400 D45 -0.17996 -0.00033 0.02369 -0.05201 -0.02830 -0.20826 D46 0.17604 -0.00223 0.01556 -0.04895 -0.03339 0.14265 D47 -2.52020 0.00313 0.07765 0.04009 0.11861 -2.40159 D48 0.28399 0.00152 -0.01370 0.02033 0.00642 0.29041 D49 2.36576 0.00133 -0.01289 0.01073 -0.00240 2.36337 D50 -1.79315 -0.00122 -0.01516 0.01082 -0.00429 -1.79744 D51 -0.28323 0.00013 -0.00136 0.01784 0.01660 -0.26663 D52 -2.35933 -0.00071 -0.00096 0.01883 0.01800 -2.34134 D53 1.79897 0.00123 0.00202 0.01352 0.01538 1.81435 Item Value Threshold Converged? Maximum Force 0.008911 0.000450 NO RMS Force 0.002498 0.000300 NO Maximum Displacement 0.440312 0.001800 NO RMS Displacement 0.126850 0.001200 NO Predicted change in Energy=-8.465590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032752 -1.413858 -0.301225 2 1 0 0.057571 -2.471842 -0.042868 3 6 0 1.078062 -0.860223 -0.937874 4 1 0 2.015546 -1.384378 -1.099551 5 6 0 1.053713 0.602808 -1.045861 6 1 0 1.958996 1.128497 -1.340100 7 6 0 0.054808 1.246295 -0.419270 8 1 0 0.124403 2.330809 -0.328534 9 6 0 -1.358880 0.679633 -0.298077 10 1 0 -1.718156 0.846773 0.728092 11 1 0 -2.056964 1.201010 -0.963679 12 6 0 -1.349527 -0.824333 -0.590316 13 1 0 -1.549489 -0.988505 -1.657357 14 1 0 -2.146209 -1.338010 -0.038975 15 6 0 0.417905 0.716624 1.684918 16 1 0 -0.430671 1.316868 1.964268 17 6 0 0.462539 -0.612634 1.701619 18 1 0 -0.312136 -1.258827 2.089960 19 8 0 1.682942 1.242361 1.929297 20 8 0 1.766706 -1.029633 2.015802 21 6 0 2.466974 0.147175 2.377560 22 1 0 3.442329 0.162035 1.882113 23 1 0 2.590332 0.199785 3.473707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089355 0.000000 3 C 1.343319 2.107072 0.000000 4 H 2.137678 2.476454 1.086166 0.000000 5 C 2.379871 3.384046 1.467214 2.208374 0.000000 6 H 3.354586 4.273251 2.211976 2.524996 1.087411 7 C 2.662862 3.737142 2.398628 3.350779 1.343318 8 H 3.745888 4.811604 3.385771 4.239517 2.089057 9 C 2.513832 3.464572 2.952825 4.035995 2.526991 10 H 3.039017 3.841977 3.675338 4.717928 3.299952 11 H 3.412226 4.336933 3.752030 4.825767 3.168739 12 C 1.530296 2.234705 2.452604 3.449157 2.831928 13 H 2.126853 2.718363 2.727294 3.630060 3.111730 14 H 2.195996 2.478354 3.381157 4.295018 3.875577 15 C 2.938036 3.644366 3.130701 3.836657 2.806130 16 H 3.578279 4.315241 3.929176 4.761061 3.431349 17 C 2.199558 2.581451 2.721597 3.294537 3.061933 18 H 2.420898 2.481339 3.355490 3.950550 3.894176 19 O 3.841074 4.508500 3.606578 4.022972 3.107495 20 O 2.919390 3.039611 3.037620 3.145345 3.542176 21 C 3.941846 4.303830 3.733099 3.826192 3.731585 22 H 4.344608 4.701006 3.819306 3.649305 3.804313 23 H 4.836855 5.091049 4.782533 4.873874 4.790629 6 7 8 9 10 6 H 0.000000 7 C 2.118428 0.000000 8 H 2.415481 1.090526 0.000000 9 C 3.506507 1.527844 2.219783 0.000000 10 H 4.228266 2.149293 2.591109 1.100017 0.000000 11 H 4.034214 2.181286 2.537364 1.096440 1.761353 12 C 3.914338 2.507771 3.492266 1.532124 2.160251 13 H 4.109965 3.016779 3.947851 2.160245 3.014476 14 H 4.962791 3.415806 4.324322 2.181262 2.354761 15 C 3.419845 2.200000 2.597254 2.662818 2.344186 16 H 4.082259 2.433500 2.567708 2.527023 1.845735 17 C 3.810902 2.849567 3.591618 2.997716 2.798759 18 H 4.756329 3.564621 4.350307 3.249003 2.874913 19 O 3.283006 2.857727 2.951536 3.811894 3.628615 20 O 3.994569 3.747001 4.414255 4.247930 4.162134 21 C 3.878406 3.853423 4.192713 4.698904 4.552526 22 H 3.676545 4.236423 4.538631 5.298371 5.332094 23 H 4.943060 4.762283 5.007905 5.482051 5.149763 11 12 13 14 15 11 H 0.000000 12 C 2.177586 0.000000 13 H 2.352169 1.097959 0.000000 14 H 2.703639 1.096605 1.759940 0.000000 15 C 3.657139 3.267270 4.236615 3.710527 0.000000 16 H 3.351286 3.457591 4.436515 3.742249 1.076295 17 C 4.091578 2.929396 3.933478 3.218913 1.330112 18 H 4.291845 2.906689 3.955566 2.811131 2.144627 19 O 4.728415 4.451465 5.318783 5.019443 1.391560 20 O 5.336059 4.067543 4.948832 4.430362 2.231179 21 C 5.721927 4.931307 5.805368 5.415429 2.236674 22 H 6.278552 5.481579 6.226543 6.096923 3.081168 23 H 6.503092 5.752181 6.699102 6.094143 2.861176 16 17 18 19 20 16 H 0.000000 17 C 2.142379 0.000000 18 H 2.581483 1.080969 0.000000 19 O 2.115214 2.232091 3.203450 0.000000 20 O 3.215150 1.404796 2.092752 2.275182 0.000000 21 C 3.152037 2.247658 3.127780 1.419534 1.416376 22 H 4.042340 3.084127 4.019709 2.065133 2.060500 23 H 3.557069 2.885798 3.530811 2.072565 2.077333 21 22 23 21 C 0.000000 22 H 1.094078 0.000000 23 H 1.104321 1.805685 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 1.132158 -1.342498 0.027718 2 1 0 1.007608 -2.380136 -0.279677 3 6 0 0.848275 -0.984657 1.290993 4 1 0 0.372532 -1.654593 2.001352 5 6 0 0.831245 0.458736 1.553757 6 1 0 0.393572 0.824625 2.479516 7 6 0 0.998974 1.274766 0.499971 8 1 0 0.801992 2.337950 0.641694 9 6 0 1.910566 0.940689 -0.679732 10 1 0 1.389514 1.203018 -1.612324 11 1 0 2.830218 1.537218 -0.655743 12 6 0 2.233929 -0.556905 -0.686950 13 1 0 3.163147 -0.730800 -0.128533 14 1 0 2.408939 -0.917496 -1.707680 15 6 0 -0.746630 0.780265 -0.744350 16 1 0 -0.423068 1.516188 -1.459986 17 6 0 -0.686783 -0.537941 -0.911535 18 1 0 -0.397128 -1.039322 -1.824339 19 8 0 -1.822134 1.111857 0.074049 20 8 0 -1.767339 -1.140073 -0.245738 21 6 0 -2.596671 -0.073155 0.178544 22 1 0 -2.895140 -0.230466 1.219301 23 1 0 -3.486773 0.003745 -0.470555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0265776 1.0143189 0.9399377 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 655.7870423945 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998544 -0.052755 -0.003410 -0.010716 Ang= -6.18 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) = -500.473683460 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0086 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 -0.030368114 -0.026207250 0.010331101 2 1 0.000129905 -0.000695173 -0.001471503 3 6 0.032867383 0.054385636 -0.019202175 4 1 -0.000265429 -0.000528863 -0.000656969 5 6 0.031039863 -0.055656231 -0.013732898 6 1 -0.000665918 -0.000494497 -0.001024940 7 6 -0.036612156 0.031020185 0.014361004 8 1 -0.001131548 0.000356208 0.000109708 9 6 0.002386967 0.000893123 0.001396203 10 1 -0.006063321 0.002566232 -0.005669752 11 1 0.001207688 0.000156731 -0.001575398 12 6 0.002533400 -0.002467182 0.004356639 13 1 -0.000077303 -0.001044398 0.000643055 14 1 0.001287945 -0.000527282 0.000795672 15 6 0.005869353 0.054914826 -0.003549736 16 1 0.001377772 0.005352980 0.003080839 17 6 -0.002472162 -0.061724670 0.015735928 18 1 -0.001498015 -0.000595458 0.000357571 19 8 0.001768518 0.002443830 0.001925229 20 8 -0.002000767 -0.002668791 -0.005811240 21 6 0.000517402 0.000827032 -0.000380957 22 1 0.000119759 0.000611638 -0.000064817 23 1 0.000048777 -0.000918627 0.000047434 ------------------------------------------------------------------- Cartesian Forces: Max 0.061724670 RMS 0.017127155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056522632 RMS 0.009584109 Search for a local minimum. Step number 8 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.63D-03 DEPred=-8.47D-03 R= 4.29D-01 Trust test= 4.29D-01 RLast= 8.96D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.01263 0.01518 0.01532 0.01578 Eigenvalues --- 0.02033 0.02080 0.02402 0.02519 0.02923 Eigenvalues --- 0.03057 0.03713 0.04469 0.04778 0.05610 Eigenvalues --- 0.06112 0.06804 0.07454 0.07876 0.09051 Eigenvalues --- 0.09140 0.10028 0.11389 0.11651 0.12049 Eigenvalues --- 0.13550 0.14027 0.14515 0.15175 0.15431 Eigenvalues --- 0.15887 0.18184 0.19543 0.22011 0.23065 Eigenvalues --- 0.23637 0.26249 0.29318 0.30589 0.32894 Eigenvalues --- 0.33248 0.33302 0.33918 0.34088 0.34423 Eigenvalues --- 0.34567 0.35054 0.35060 0.35077 0.35093 Eigenvalues --- 0.36386 0.38757 0.39693 0.45128 0.46924 Eigenvalues --- 0.57394 1.361411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.76058697D-03 EMin= 4.82736923D-03 Quartic linear search produced a step of -0.28897. Iteration 1 RMS(Cart)= 0.12340752 RMS(Int)= 0.00614669 Iteration 2 RMS(Cart)= 0.01032920 RMS(Int)= 0.00053300 Iteration 3 RMS(Cart)= 0.00014845 RMS(Int)= 0.00053034 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00053034 Iteration 1 RMS(Cart)= 0.00022858 RMS(Int)= 0.00004150 Iteration 2 RMS(Cart)= 0.00003229 RMS(Int)= 0.00004398 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00004475 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00004488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05858 0.00033 0.00046 -0.00207 -0.00161 2.05697 R2 2.53850 0.04064 0.00000 0.00000 0.00000 2.53850 R3 2.89184 0.00211 -0.00106 -0.00665 -0.00782 2.88402 R4 4.15656 0.00052 0.00000 0.00000 0.00000 4.15656 R5 2.05256 0.00012 -0.00001 0.00211 0.00210 2.05465 R6 2.77263 -0.03266 0.00000 0.00000 0.00000 2.77263 R7 2.05491 -0.00052 -0.00061 0.00184 0.00123 2.05614 R8 2.53850 0.04372 0.00000 0.00000 0.00000 2.53850 R9 2.06080 0.00029 0.00039 -0.00104 -0.00065 2.06015 R10 2.88721 -0.00264 -0.00425 0.00451 0.00017 2.88737 R11 4.15740 0.00564 0.00000 0.00000 0.00000 4.15740 R12 2.07873 0.00121 -0.00342 0.00185 -0.00185 2.07689 R13 2.07197 0.00026 -0.00060 0.00055 -0.00006 2.07191 R14 2.89530 0.00925 0.00304 0.01106 0.01360 2.90889 R15 3.48793 0.00540 -0.07327 0.22891 0.15543 3.64336 R16 2.07484 -0.00045 0.00061 -0.00219 -0.00158 2.07326 R17 2.07228 -0.00029 0.00036 -0.00187 -0.00152 2.07077 R18 2.03390 0.00374 0.00060 0.02988 0.03095 2.06485 R19 2.51355 0.05652 0.00000 0.00000 0.00000 2.51355 R20 2.62967 -0.00050 0.00273 -0.01098 -0.00832 2.62135 R21 2.04274 0.00156 -0.00028 0.01106 0.01078 2.05351 R22 2.65468 -0.00403 -0.00407 0.00891 0.00466 2.65934 R23 2.68253 0.00602 -0.00060 0.00812 0.00786 2.69039 R24 2.67656 0.00754 0.00232 -0.00374 -0.00119 2.67538 R25 2.06751 0.00015 -0.00013 0.00055 0.00043 2.06793 R26 2.08686 0.00001 -0.00010 0.00053 0.00043 2.08729 A1 2.08857 0.00150 -0.00018 0.01275 0.01264 2.10121 A2 2.02586 0.00175 0.00333 0.00032 0.00391 2.02977 A3 2.04270 -0.00242 0.00285 -0.00647 -0.00425 2.03845 A4 2.14515 -0.00069 -0.00461 0.00495 -0.00010 2.14505 A5 2.01854 0.00043 0.00372 0.02039 0.02471 2.04325 A6 2.07666 0.00075 0.00336 -0.01809 -0.01531 2.06135 A7 2.08077 -0.00228 -0.00014 -0.01097 -0.01082 2.06995 A8 2.04392 0.00518 0.00994 0.00264 0.01272 2.05664 A9 2.11029 -0.00180 -0.00344 0.00341 0.00038 2.11067 A10 2.05753 0.00166 -0.00003 0.02371 0.02390 2.08143 A11 2.15003 -0.00270 0.00171 -0.03474 -0.03222 2.11781 A12 2.00567 0.00066 0.00403 0.00389 0.00763 2.01329 A13 1.89637 -0.00505 -0.01609 -0.01661 -0.03286 1.86351 A14 1.94399 -0.00191 0.00538 -0.02985 -0.02423 1.91976 A15 1.92122 0.00015 0.00208 0.02403 0.02676 1.94798 A16 1.86096 -0.00272 -0.00287 0.03377 0.03121 1.89217 A17 1.90613 0.00919 0.00105 0.02089 0.02111 1.92723 A18 1.93358 0.00042 0.00904 -0.03099 -0.02161 1.91197 A19 2.02157 -0.00792 0.00217 -0.08836 -0.08678 1.93479 A20 1.92585 0.00379 0.00463 0.01070 0.01466 1.94050 A21 1.86554 -0.00277 -0.00351 0.01436 0.01090 1.87645 A22 1.96145 -0.00095 -0.00328 -0.00823 -0.01111 1.95035 A23 1.90820 -0.00208 0.00506 -0.03500 -0.02936 1.87883 A24 1.93851 0.00114 -0.00185 0.01610 0.01406 1.95256 A25 1.86112 0.00051 -0.00114 0.00020 -0.00092 1.86019 A26 2.19018 -0.01200 0.00356 0.00943 0.01415 2.20433 A27 2.04931 0.01394 0.00928 -0.02841 -0.01862 2.03069 A28 1.92288 -0.00443 -0.00020 -0.00074 -0.00101 1.92187 A29 1.80708 -0.01643 -0.01207 -0.00318 -0.01680 1.79028 A30 2.18691 0.00276 0.01751 -0.03381 -0.01506 2.17185 A31 1.90775 -0.00670 0.00203 0.00080 0.00317 1.91092 A32 1.99053 0.00514 0.00533 0.00583 0.01320 2.00373 A33 1.84012 -0.00024 -0.00166 0.00580 0.00390 1.84402 A34 1.84365 0.00195 -0.00189 -0.00176 -0.00397 1.83968 A35 1.86219 0.01009 0.00149 -0.00301 -0.00134 1.86085 A36 1.91655 -0.00352 -0.00130 -0.00220 -0.00353 1.91302 A37 1.91600 -0.00121 0.00138 -0.00100 0.00030 1.91630 A38 1.91387 -0.00128 0.00201 -0.00320 -0.00133 1.91254 A39 1.92659 -0.00397 -0.00394 0.01064 0.00674 1.93332 A40 1.92758 0.00014 0.00040 -0.00131 -0.00091 1.92667 D1 -0.14410 0.00048 -0.00200 0.02416 0.02221 -0.12189 D2 -2.97166 -0.00140 -0.01193 0.00142 -0.01090 -2.98256 D3 -2.74743 -0.00164 -0.01535 0.01129 -0.00364 -2.75106 D4 0.70819 -0.00352 -0.02528 -0.01144 -0.03674 0.67145 D5 2.68373 0.00285 0.00258 0.04484 0.04709 2.73082 D6 -1.52626 0.00079 0.00914 0.01720 0.02634 -1.49992 D7 0.50969 -0.00081 0.00394 0.02175 0.02576 0.53544 D8 -0.97676 0.00488 0.01446 0.06120 0.07471 -0.90204 D9 1.09643 0.00282 0.02102 0.03356 0.05397 1.15040 D10 3.13239 0.00122 0.01582 0.03811 0.05338 -3.09742 D11 2.90047 0.00183 0.02417 -0.00644 0.01749 2.91796 D12 0.08418 -0.00143 0.00046 0.00891 0.00981 0.09399 D13 0.05986 0.00030 0.01601 -0.03228 -0.01644 0.04342 D14 -2.75643 -0.00296 -0.00770 -0.01693 -0.02412 -2.78055 D15 2.94317 0.00341 0.01921 -0.02068 -0.00227 2.94090 D16 -0.61199 0.00254 0.03762 -0.03917 -0.00195 -0.61394 D17 0.13269 0.00015 -0.00544 -0.00223 -0.00801 0.12468 D18 2.86071 -0.00072 0.01298 -0.02071 -0.00769 2.85303 D19 2.38338 0.00675 -0.05291 0.10753 0.05286 2.43623 D20 -1.85499 -0.00078 -0.06310 0.12125 0.05764 -1.79735 D21 0.29683 -0.00146 -0.04581 0.07791 0.03181 0.32864 D22 -1.16065 0.00616 -0.03571 0.09418 0.05716 -1.10349 D23 0.88417 -0.00137 -0.04591 0.10789 0.06194 0.94611 D24 3.03598 -0.00206 -0.02861 0.06455 0.03612 3.07210 D25 -0.25098 -0.01228 0.04595 -0.07939 -0.03465 -0.28562 D26 -2.34814 -0.00574 0.04944 -0.05403 -0.00519 -2.35333 D27 1.84497 -0.00967 0.03973 -0.04781 -0.00981 1.83517 D28 0.43868 -0.00235 0.01959 -0.07491 -0.05582 0.38286 D29 -1.60831 0.00006 0.01798 -0.07773 -0.05982 -1.66813 D30 2.62581 0.00003 0.01738 -0.06600 -0.04881 2.57701 D31 -1.64192 -0.00190 0.03732 -0.08190 -0.04517 -1.68709 D32 2.59427 0.00050 0.03572 -0.08471 -0.04918 2.54510 D33 0.54521 0.00048 0.03512 -0.07299 -0.03816 0.50705 D34 2.59657 -0.00439 0.03476 -0.11757 -0.08322 2.51335 D35 0.54958 -0.00198 0.03316 -0.12038 -0.08723 0.46236 D36 -1.49948 -0.00201 0.03255 -0.10866 -0.07621 -1.57569 D37 -0.66922 -0.03215 -0.10752 -0.04046 -0.14681 -0.81602 D38 -1.10065 -0.00825 0.08649 0.04600 0.13330 -0.96736 D39 2.60150 -0.00231 0.05564 0.08946 0.14620 2.74771 D40 -0.11206 -0.00103 0.00290 -0.00045 0.00162 -0.11045 D41 -2.57294 -0.00422 -0.04239 0.03570 -0.00657 -2.57950 D42 2.50271 -0.00139 0.03390 -0.04913 -0.01579 2.48692 D43 0.04183 -0.00458 -0.01140 -0.01298 -0.02397 0.01786 D44 2.45400 -0.00313 0.03505 -0.02110 0.01407 2.46807 D45 -0.20826 0.00540 0.00818 0.01125 0.01912 -0.18913 D46 0.14265 0.00207 0.00965 0.00965 0.01904 0.16169 D47 -2.40159 -0.00038 -0.03427 0.05807 0.02335 -2.37825 D48 0.29041 -0.00149 -0.00186 -0.00469 -0.00635 0.28406 D49 2.36337 0.00090 0.00069 -0.01142 -0.01060 2.35277 D50 -1.79744 -0.00197 0.00124 -0.01512 -0.01380 -1.81123 D51 -0.26663 -0.00117 -0.00480 -0.00110 -0.00586 -0.27249 D52 -2.34134 -0.00208 -0.00520 0.00497 -0.00019 -2.34152 D53 1.81435 0.00118 -0.00445 0.00178 -0.00257 1.81178 Item Value Threshold Converged? Maximum Force 0.031445 0.000450 NO RMS Force 0.004942 0.000300 NO Maximum Displacement 0.526496 0.001800 NO RMS Displacement 0.125309 0.001200 NO Predicted change in Energy=-4.878708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115894 -1.390792 -0.292807 2 1 0 0.207546 -2.443977 -0.033505 3 6 0 1.106654 -0.763568 -0.948163 4 1 0 2.069068 -1.228132 -1.148436 5 6 0 1.001741 0.693897 -1.080475 6 1 0 1.875388 1.250948 -1.412616 7 6 0 -0.010476 1.309949 -0.447704 8 1 0 -0.007261 2.397365 -0.370146 9 6 0 -1.380486 0.648092 -0.307720 10 1 0 -1.737653 0.870059 0.707689 11 1 0 -2.083686 1.086376 -1.025724 12 6 0 -1.300370 -0.873226 -0.528346 13 1 0 -1.553965 -1.071033 -1.577267 14 1 0 -2.036055 -1.413047 0.078403 15 6 0 0.495221 0.741908 1.616660 16 1 0 -0.289160 1.472559 1.828393 17 6 0 0.392863 -0.579175 1.732686 18 1 0 -0.467447 -1.094483 2.151232 19 8 0 1.797352 1.144055 1.875395 20 8 0 1.640049 -1.116007 2.102455 21 6 0 2.452731 0.000640 2.413890 22 1 0 3.433309 -0.116574 1.942480 23 1 0 2.562291 0.112594 3.507275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088502 0.000000 3 C 1.343319 2.113946 0.000000 4 H 2.138562 2.487291 1.087276 0.000000 5 C 2.398139 3.401932 1.467214 2.199545 0.000000 6 H 3.365796 4.282069 2.205662 2.500628 1.088064 7 C 2.708129 3.782995 2.407884 3.355202 1.343318 8 H 3.790947 4.857783 3.400942 4.249835 2.103439 9 C 2.529115 3.486822 2.930668 4.015774 2.504847 10 H 3.089996 3.913566 3.674325 4.726386 3.276102 11 H 3.392887 4.324076 3.688709 4.755772 3.110772 12 C 1.526157 2.232921 2.445819 3.444355 2.839090 13 H 2.130848 2.714976 2.751218 3.651704 3.145380 14 H 2.183845 2.471656 3.369314 4.288515 3.874328 15 C 2.887622 3.599397 3.036219 3.742166 2.744705 16 H 3.586410 4.364932 3.828553 4.660094 3.276317 17 C 2.199558 2.575123 2.780369 3.395831 3.147271 18 H 2.530101 2.655150 3.491926 4.164082 3.975015 19 O 3.735485 4.364098 3.476862 3.852876 3.093995 20 O 2.852338 2.894459 3.116888 3.280993 3.716749 21 C 3.837069 4.123924 3.701262 3.787775 3.846630 22 H 4.198259 4.441494 3.766662 3.556751 3.963287 23 H 4.762945 4.961653 4.768382 4.869954 4.880642 6 7 8 9 10 6 H 0.000000 7 C 2.119202 0.000000 8 H 2.438315 1.090184 0.000000 9 C 3.490695 1.527933 2.224770 0.000000 10 H 4.206523 2.124047 2.547283 1.099041 0.000000 11 H 3.981336 2.163861 2.541657 1.096410 1.780801 12 C 3.921669 2.537042 3.520500 1.539319 2.181294 13 H 4.144777 3.054070 3.984874 2.144117 3.003765 14 H 4.961794 3.434307 4.340097 2.197079 2.386969 15 C 3.367566 2.200000 2.634469 2.688925 2.414203 16 H 3.903654 2.298853 2.401730 2.536477 1.927983 17 C 3.929396 2.913000 3.666305 2.968873 2.773085 18 H 4.867334 3.569956 4.331527 3.149071 2.748939 19 O 3.290673 2.948313 3.141635 3.887238 3.732944 20 O 4.244241 3.887519 4.601214 4.247896 4.159171 21 C 4.066785 3.996298 4.421166 4.745515 4.607205 22 H 3.943844 4.428047 4.848263 5.368495 5.407126 23 H 5.096372 4.867714 5.182390 5.512389 5.186613 11 12 13 14 15 11 H 0.000000 12 C 2.168181 0.000000 13 H 2.288934 1.097120 0.000000 14 H 2.732852 1.095803 1.758018 0.000000 15 C 3.708317 3.230148 4.205602 3.662980 0.000000 16 H 3.393442 3.475553 4.434875 3.800109 1.092673 17 C 4.064011 2.840030 3.871415 3.054773 1.330112 18 H 4.178687 2.814757 3.883655 2.618899 2.141221 19 O 4.845852 4.409453 5.297057 4.946004 1.387159 20 O 5.338745 3.952989 4.872792 4.206990 2.235727 21 C 5.795589 4.848316 5.755991 5.253781 2.239844 22 H 6.379229 5.393072 6.178391 5.921957 3.078232 23 H 6.563645 5.672586 6.648090 5.935447 2.871104 16 17 18 19 20 16 H 0.000000 17 C 2.164238 0.000000 18 H 2.593398 1.086673 0.000000 19 O 2.112736 2.227661 3.196319 0.000000 20 O 3.240005 1.407264 2.108171 2.276879 0.000000 21 C 3.166594 2.245725 3.129813 1.423691 1.415749 22 H 4.049090 3.082584 4.026883 2.066408 2.059184 23 H 3.577558 2.886889 3.532025 2.076554 2.081708 21 22 23 21 C 0.000000 22 H 1.094303 0.000000 23 H 1.104548 1.805484 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 0.996129 -1.333100 0.362337 2 1 0 0.763596 -2.396099 0.334093 3 6 0 0.805262 -0.625385 1.488043 4 1 0 0.317891 -1.036572 2.368705 5 6 0 0.944352 0.832068 1.392113 6 1 0 0.593704 1.444369 2.220374 7 6 0 1.141292 1.364617 0.174694 8 1 0 1.059694 2.444073 0.045787 9 6 0 1.969366 0.639869 -0.885312 10 1 0 1.451271 0.781699 -1.844141 11 1 0 2.964522 1.094144 -0.958872 12 6 0 2.109949 -0.859692 -0.567419 13 1 0 3.061910 -1.000186 -0.040441 14 1 0 2.164084 -1.466751 -1.478097 15 6 0 -0.717372 0.686803 -0.787561 16 1 0 -0.363231 1.369835 -1.563439 17 6 0 -0.708164 -0.642067 -0.844277 18 1 0 -0.431382 -1.217728 -1.723404 19 8 0 -1.790413 1.124324 -0.025086 20 8 0 -1.807787 -1.150162 -0.127995 21 6 0 -2.606157 -0.023521 0.184462 22 1 0 -2.911616 -0.070279 1.234228 23 1 0 -3.492792 0.022651 -0.472631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066138 1.0153425 0.9401535 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 655.1792542863 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994087 0.106092 -0.005564 0.022449 Ang= 12.47 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) = -500.476609217 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0087 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 -0.031716392 -0.021705387 0.013472299 2 1 0.000626611 -0.000569957 -0.001401107 3 6 0.030335210 0.052795940 -0.022694193 4 1 -0.000656558 -0.000678874 0.000275381 5 6 0.036081052 -0.052415545 -0.014147842 6 1 -0.000540521 -0.000659559 -0.000559136 7 6 -0.032723074 0.015104998 0.009103671 8 1 -0.000438630 -0.000068894 0.000216387 9 6 0.004848054 0.003372921 0.004180272 10 1 -0.009024179 0.001290004 -0.003989094 11 1 -0.000574122 0.001473014 0.001956483 12 6 0.002733840 -0.000535803 0.000103047 13 1 0.000056050 -0.002910143 0.000046130 14 1 0.000047974 0.001111674 0.001258610 15 6 -0.004587844 0.067828842 0.005730555 16 1 0.008603478 -0.004745274 0.005004846 17 6 -0.006064562 -0.059230473 0.011497885 18 1 0.001474001 -0.001364864 -0.004133451 19 8 0.003484018 0.002063846 -0.003091215 20 8 -0.001940203 -0.000616062 -0.000657012 21 6 0.000451097 0.000233473 -0.002105034 22 1 0.000106427 0.000503931 0.000109090 23 1 -0.000581728 -0.000277807 -0.000176573 ------------------------------------------------------------------- Cartesian Forces: Max 0.067828842 RMS 0.017112019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056058505 RMS 0.008784485 Search for a local minimum. Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.93D-03 DEPred=-4.88D-03 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 2.4000D+00 1.2628D+00 Trust test= 6.00D-01 RLast= 4.21D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00480 0.01409 0.01516 0.01537 0.01665 Eigenvalues --- 0.02067 0.02153 0.02439 0.02526 0.02905 Eigenvalues --- 0.03069 0.03698 0.04622 0.04845 0.05467 Eigenvalues --- 0.06043 0.06710 0.07699 0.07918 0.09011 Eigenvalues --- 0.09226 0.10029 0.11494 0.11648 0.11991 Eigenvalues --- 0.13578 0.14105 0.14490 0.15267 0.15521 Eigenvalues --- 0.15992 0.19283 0.19736 0.22011 0.23175 Eigenvalues --- 0.23891 0.26328 0.29801 0.30573 0.31752 Eigenvalues --- 0.33248 0.33288 0.33911 0.34088 0.34423 Eigenvalues --- 0.34577 0.35052 0.35060 0.35072 0.35092 Eigenvalues --- 0.36527 0.38745 0.39687 0.44969 0.46977 Eigenvalues --- 0.69274 1.259111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.24387925D-03 EMin= 4.80007329D-03 Quartic linear search produced a step of -0.24922. Iteration 1 RMS(Cart)= 0.04398288 RMS(Int)= 0.00121224 Iteration 2 RMS(Cart)= 0.00386006 RMS(Int)= 0.00018735 Iteration 3 RMS(Cart)= 0.00001325 RMS(Int)= 0.00018727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018727 Iteration 1 RMS(Cart)= 0.00003599 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05697 0.00027 0.00040 0.00051 0.00091 2.05788 R2 2.53850 0.03989 0.00000 0.00000 0.00000 2.53850 R3 2.88402 -0.00052 0.00195 0.00149 0.00326 2.88728 R4 4.15656 0.00173 0.00000 0.00000 0.00000 4.15656 R5 2.05465 -0.00034 -0.00052 -0.00077 -0.00130 2.05336 R6 2.77263 -0.03386 0.00000 0.00000 0.00000 2.77263 R7 2.05614 -0.00060 -0.00031 -0.00166 -0.00197 2.05418 R8 2.53850 0.04403 0.00000 0.00000 0.00000 2.53850 R9 2.06015 -0.00005 0.00016 -0.00012 0.00004 2.06019 R10 2.88737 0.00087 -0.00004 -0.00745 -0.00739 2.87998 R11 4.15740 0.00535 0.00000 0.00000 0.00000 4.15740 R12 2.07689 0.00586 0.00046 -0.00638 -0.00602 2.07086 R13 2.07191 -0.00032 0.00001 0.00060 0.00062 2.07253 R14 2.90889 0.00617 -0.00339 0.01700 0.01349 2.92238 R15 3.64336 0.00446 -0.03874 0.10318 0.06435 3.70771 R16 2.07326 0.00047 0.00039 0.00037 0.00076 2.07402 R17 2.07077 0.00012 0.00038 -0.00010 0.00028 2.07105 R18 2.06485 -0.01325 -0.00771 -0.00542 -0.01313 2.05172 R19 2.51355 0.05606 0.00000 0.00000 0.00000 2.51355 R20 2.62135 0.00033 0.00207 0.00542 0.00748 2.62884 R21 2.05351 -0.00211 -0.00269 -0.00304 -0.00572 2.04779 R22 2.65934 -0.00331 -0.00116 -0.00058 -0.00171 2.65763 R23 2.69039 0.00382 -0.00196 0.00161 -0.00039 2.68999 R24 2.67538 0.00518 0.00030 0.00216 0.00245 2.67783 R25 2.06793 -0.00001 -0.00011 0.00018 0.00007 2.06801 R26 2.08729 -0.00026 -0.00011 -0.00071 -0.00082 2.08648 A1 2.10121 -0.00107 -0.00315 -0.00755 -0.01052 2.09069 A2 2.02977 0.00110 -0.00097 0.00002 -0.00070 2.02907 A3 2.03845 0.00030 0.00106 0.01810 0.01867 2.05712 A4 2.14505 -0.00027 0.00003 -0.00312 -0.00311 2.14193 A5 2.04325 -0.00185 -0.00616 0.00853 0.00191 2.04516 A6 2.06135 0.00226 0.00382 0.00527 0.00917 2.07052 A7 2.06995 -0.00100 0.00270 -0.00125 0.00077 2.07072 A8 2.05664 0.00139 -0.00317 0.01499 0.01112 2.06776 A9 2.11067 0.00009 -0.00010 0.00582 0.00510 2.11577 A10 2.08143 -0.00104 -0.00596 -0.00167 -0.00756 2.07387 A11 2.11781 0.00329 0.00803 0.01010 0.01797 2.13578 A12 2.01329 -0.00195 -0.00190 -0.00724 -0.00908 2.00422 A13 1.86351 0.00670 0.00819 0.00243 0.01075 1.87426 A14 1.91976 0.00187 0.00604 -0.00265 0.00350 1.92326 A15 1.94798 -0.00599 -0.00667 0.00180 -0.00534 1.94265 A16 1.89217 -0.00436 -0.00778 -0.02045 -0.02818 1.86399 A17 1.92723 0.00096 -0.00526 0.01400 0.00881 1.93605 A18 1.91197 0.00094 0.00539 0.00409 0.00960 1.92157 A19 1.93479 0.00901 0.02163 -0.01003 0.01114 1.94593 A20 1.94050 0.00508 -0.00365 0.02490 0.02047 1.96098 A21 1.87645 -0.00401 -0.00272 -0.01592 -0.01865 1.85780 A22 1.95035 0.00000 0.00277 -0.00483 -0.00177 1.94858 A23 1.87883 0.00120 0.00732 0.00937 0.01688 1.89572 A24 1.95256 -0.00301 -0.00350 -0.01082 -0.01397 1.93859 A25 1.86019 0.00050 0.00023 -0.00378 -0.00368 1.85651 A26 2.20433 0.00366 -0.00353 -0.00574 -0.00928 2.19505 A27 2.03069 0.00383 0.00464 0.00325 0.00788 2.03858 A28 1.92187 -0.00587 0.00025 0.00110 0.00141 1.92328 A29 1.79028 -0.00895 0.00419 -0.00588 -0.00191 1.78837 A30 2.17185 0.00489 0.00375 0.01406 0.01763 2.18947 A31 1.91092 -0.00761 -0.00079 0.00073 -0.00020 1.91072 A32 2.00373 0.00331 -0.00329 0.00771 0.00408 2.00781 A33 1.84402 0.00105 -0.00097 -0.00365 -0.00463 1.83939 A34 1.83968 0.00348 0.00099 0.00002 0.00106 1.84074 A35 1.86085 0.00894 0.00033 0.00213 0.00244 1.86329 A36 1.91302 -0.00294 0.00088 -0.00211 -0.00124 1.91178 A37 1.91630 -0.00177 -0.00008 -0.00027 -0.00034 1.91596 A38 1.91254 -0.00223 0.00033 0.00515 0.00550 1.91804 A39 1.93332 -0.00210 -0.00168 -0.00547 -0.00715 1.92617 A40 1.92667 0.00032 0.00023 0.00063 0.00086 1.92753 D1 -0.12189 -0.00044 -0.00553 0.02272 0.01703 -0.10486 D2 -2.98256 -0.00137 0.00272 -0.02197 -0.01926 -3.00182 D3 -2.75106 -0.00146 0.00091 0.00042 0.00115 -2.74991 D4 0.67145 -0.00238 0.00916 -0.04427 -0.03513 0.63632 D5 2.73082 -0.00040 -0.01173 0.07039 0.05878 2.78960 D6 -1.49992 0.00147 -0.00656 0.08605 0.07924 -1.42068 D7 0.53544 -0.00034 -0.00642 0.06918 0.06281 0.59825 D8 -0.90204 -0.00006 -0.01862 0.08923 0.07091 -0.83114 D9 1.15040 0.00181 -0.01345 0.10488 0.09137 1.24178 D10 -3.09742 0.00000 -0.01330 0.08801 0.07494 -3.02248 D11 2.91796 0.00035 -0.00436 0.04227 0.03795 2.95591 D12 0.09399 -0.00128 -0.00244 -0.02441 -0.02688 0.06710 D13 0.04342 -0.00015 0.00410 0.00122 0.00519 0.04861 D14 -2.78055 -0.00178 0.00601 -0.06546 -0.05965 -2.84020 D15 2.94090 0.00071 0.00057 0.04310 0.04377 2.98467 D16 -0.61394 0.00105 0.00049 0.04468 0.04526 -0.56868 D17 0.12468 -0.00076 0.00200 -0.02392 -0.02203 0.10265 D18 2.85303 -0.00042 0.00192 -0.02233 -0.02054 2.83249 D19 2.43623 0.00051 -0.01317 0.02240 0.00932 2.44555 D20 -1.79735 0.00011 -0.01436 -0.00192 -0.01627 -1.81362 D21 0.32864 -0.00144 -0.00793 0.00265 -0.00526 0.32338 D22 -1.10349 0.00098 -0.01425 0.02497 0.01077 -1.09272 D23 0.94611 0.00059 -0.01544 0.00065 -0.01482 0.93129 D24 3.07210 -0.00097 -0.00900 0.00522 -0.00381 3.06829 D25 -0.28562 0.00644 0.00863 -0.06987 -0.06105 -0.34667 D26 -2.35333 0.00289 0.00129 -0.05736 -0.05614 -2.40947 D27 1.83517 0.00388 0.00244 -0.05803 -0.05554 1.77963 D28 0.38286 -0.00007 0.01391 -0.06256 -0.04856 0.33431 D29 -1.66813 0.00122 0.01491 -0.06290 -0.04806 -1.71620 D30 2.57701 0.00156 0.01216 -0.05798 -0.04592 2.53109 D31 -1.68709 -0.00524 0.01126 -0.07591 -0.06439 -1.75148 D32 2.54510 -0.00396 0.01226 -0.07625 -0.06390 2.48120 D33 0.50705 -0.00362 0.00951 -0.07133 -0.06176 0.44529 D34 2.51335 -0.00105 0.02074 -0.06190 -0.04107 2.47229 D35 0.46236 0.00023 0.02174 -0.06224 -0.04058 0.42178 D36 -1.57569 0.00058 0.01899 -0.05732 -0.03843 -1.61412 D37 -0.81602 0.01305 0.03659 0.09584 0.13264 -0.68338 D38 -0.96736 -0.00010 -0.03322 -0.03731 -0.07049 -1.03785 D39 2.74771 -0.00165 -0.03644 -0.03508 -0.07152 2.67618 D40 -0.11045 -0.00147 -0.00040 0.04767 0.04736 -0.06308 D41 -2.57950 -0.00290 0.00164 0.01201 0.01358 -2.56593 D42 2.48692 0.00242 0.00394 0.04631 0.05040 2.53731 D43 0.01786 0.00100 0.00597 0.01064 0.01661 0.03447 D44 2.46807 0.00376 -0.00351 -0.01152 -0.01500 2.45307 D45 -0.18913 -0.00005 -0.00477 -0.00727 -0.01201 -0.20114 D46 0.16169 -0.00146 -0.00475 -0.00938 -0.01411 0.14758 D47 -2.37825 -0.00394 -0.00582 -0.04429 -0.05000 -2.42824 D48 0.28406 0.00141 0.00158 0.00128 0.00283 0.28688 D49 2.35277 0.00226 0.00264 0.00747 0.01009 2.36286 D50 -1.81123 -0.00035 0.00344 0.00673 0.01015 -1.80108 D51 -0.27249 -0.00112 0.00146 0.00417 0.00562 -0.26687 D52 -2.34152 -0.00150 0.00005 0.00273 0.00275 -2.33877 D53 1.81178 0.00097 0.00064 0.00208 0.00271 1.81449 Item Value Threshold Converged? Maximum Force 0.014077 0.000450 NO RMS Force 0.003010 0.000300 NO Maximum Displacement 0.145984 0.001800 NO RMS Displacement 0.045328 0.001200 NO Predicted change in Energy=-2.202536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107674 -1.414719 -0.302704 2 1 0 0.184698 -2.479010 -0.085353 3 6 0 1.121957 -0.784039 -0.917502 4 1 0 2.071482 -1.267517 -1.130414 5 6 0 1.038109 0.677096 -1.021286 6 1 0 1.915313 1.227165 -1.352283 7 6 0 0.004550 1.302613 -0.433931 8 1 0 0.012027 2.391366 -0.378156 9 6 0 -1.374698 0.665128 -0.315903 10 1 0 -1.767897 0.916551 0.675598 11 1 0 -2.059825 1.106455 -1.049840 12 6 0 -1.303764 -0.867505 -0.509634 13 1 0 -1.579440 -1.102842 -1.545577 14 1 0 -2.033357 -1.379494 0.128075 15 6 0 0.463503 0.752506 1.646152 16 1 0 -0.332928 1.443271 1.905645 17 6 0 0.393347 -0.574230 1.709763 18 1 0 -0.451335 -1.141778 2.082169 19 8 0 1.765832 1.176779 1.889353 20 8 0 1.655492 -1.094899 2.047013 21 6 0 2.451786 0.029395 2.378516 22 1 0 3.428196 -0.048910 1.890586 23 1 0 2.572825 0.105044 3.473367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088985 0.000000 3 C 1.343319 2.108045 0.000000 4 H 2.136191 2.473828 1.086591 0.000000 5 C 2.399534 3.400777 1.467214 2.204832 0.000000 6 H 3.368787 4.282040 2.205309 2.509392 1.087024 7 C 2.722453 3.801925 2.415897 3.370885 1.343318 8 H 3.808035 4.882224 3.406763 4.265521 2.098853 9 C 2.554088 3.517168 2.948778 4.034191 2.513831 10 H 3.147962 3.990176 3.712308 4.772071 3.287921 11 H 3.407724 4.338626 3.703406 4.765494 3.127677 12 C 1.527881 2.234386 2.461188 3.455092 2.851658 13 H 2.118573 2.671755 2.791713 3.678139 3.208523 14 H 2.184222 2.484804 3.376952 4.294885 3.870982 15 C 2.936243 3.676757 3.060531 3.791491 2.729668 16 H 3.638550 4.429029 3.879143 4.727283 3.321700 17 C 2.199558 2.625674 2.734486 3.370962 3.072485 18 H 2.464672 2.625048 3.406061 4.086698 3.893351 19 O 3.777628 4.445700 3.483937 3.897050 3.041560 20 O 2.831819 2.937003 3.028142 3.209188 3.596608 21 C 3.843081 4.183591 3.646073 3.760213 3.738536 22 H 4.207354 4.508881 3.707359 3.528756 3.836483 23 H 4.758714 5.004495 4.709056 4.830121 4.783775 6 7 8 9 10 6 H 0.000000 7 C 2.121338 0.000000 8 H 2.434499 1.090206 0.000000 9 C 3.494873 1.524022 2.215125 0.000000 10 H 4.216019 2.126421 2.540395 1.095853 0.000000 11 H 3.988454 2.163207 2.528779 1.096737 1.760234 12 C 3.931940 2.535120 3.516936 1.546457 2.191587 13 H 4.204710 3.087231 4.013119 2.163269 3.007837 14 H 4.957633 3.415057 4.319636 2.193497 2.375305 15 C 3.365065 2.200000 2.643391 2.690033 2.438859 16 H 3.964263 2.367972 2.496723 2.574115 1.962036 17 C 3.864910 2.875609 3.646858 2.960628 2.821861 18 H 4.796704 3.537462 4.330243 3.141378 2.819307 19 O 3.245472 2.918150 3.113302 3.871417 3.745419 20 O 4.124888 3.824756 4.553731 4.226479 4.200750 21 C 3.954910 3.939531 4.373851 4.722926 4.636022 22 H 3.799129 4.353314 4.772038 5.333501 5.422886 23 H 4.997837 4.826715 5.159378 5.500472 5.227611 11 12 13 14 15 11 H 0.000000 12 C 2.181736 0.000000 13 H 2.314631 1.097523 0.000000 14 H 2.751023 1.095952 1.756043 0.000000 15 C 3.709560 3.224141 4.219368 3.617222 0.000000 16 H 3.439551 3.480773 4.466253 3.744224 1.085723 17 C 4.056866 2.809256 3.842988 3.006506 1.330112 18 H 4.177472 2.742135 3.799299 2.525428 2.148337 19 O 4.824879 4.399621 5.309074 4.906167 1.391120 20 O 5.314136 3.917314 4.834414 4.167845 2.234823 21 C 5.767869 4.821825 5.738575 5.212098 2.238864 22 H 6.332405 5.368669 6.163960 5.891134 3.080814 23 H 6.551616 5.642525 6.624959 5.883174 2.864814 16 17 18 19 20 16 H 0.000000 17 C 2.153173 0.000000 18 H 2.593773 1.083644 0.000000 19 O 2.115674 2.232040 3.213832 0.000000 20 O 3.227399 1.406358 2.107642 2.279814 0.000000 21 C 3.158684 2.246945 3.144452 1.423483 1.417044 22 H 4.046342 3.085282 4.035074 2.065374 2.064229 23 H 3.562583 2.884759 3.554650 2.075802 2.077461 21 22 23 21 C 0.000000 22 H 1.094341 0.000000 23 H 1.104116 1.805701 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 1.031558 -1.368874 0.263543 2 1 0 0.860529 -2.439419 0.160724 3 6 0 0.767984 -0.760113 1.431637 4 1 0 0.296578 -1.270768 2.266914 5 6 0 0.845399 0.704848 1.456347 6 1 0 0.470310 1.231808 2.329984 7 6 0 1.094377 1.352521 0.306115 8 1 0 1.007028 2.439020 0.285147 9 6 0 1.970130 0.759511 -0.791171 10 1 0 1.501966 1.003477 -1.751482 11 1 0 2.956631 1.238721 -0.788657 12 6 0 2.122060 -0.770310 -0.623556 13 1 0 3.077001 -0.974773 -0.122718 14 1 0 2.170746 -1.270526 -1.597479 15 6 0 -0.719836 0.744405 -0.779623 16 1 0 -0.394530 1.456070 -1.532287 17 6 0 -0.668223 -0.580250 -0.888356 18 1 0 -0.344904 -1.126625 -1.766549 19 8 0 -1.799663 1.119492 0.013156 20 8 0 -1.753634 -1.149959 -0.199039 21 6 0 -2.580637 -0.060193 0.170407 22 1 0 -2.884373 -0.161212 1.216888 23 1 0 -3.467479 -0.011306 -0.485484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9969891 1.0310627 0.9513991 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 656.3918351266 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999098 -0.041121 0.006905 -0.007978 Ang= -4.87 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) = -500.478757185 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0087 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 -0.031307748 -0.015219623 0.012943555 2 1 -0.000221100 -0.000048556 0.000442908 3 6 0.027978032 0.053711393 -0.021902464 4 1 -0.000092193 -0.000342468 0.000785248 5 6 0.032885922 -0.052791106 -0.018783245 6 1 0.000022819 0.000027867 0.000687609 7 6 -0.030888475 0.018268890 0.009571538 8 1 0.000233474 0.000121714 0.000986900 9 6 0.005242782 -0.000916793 0.000420095 10 1 -0.007218087 0.000208553 -0.001405436 11 1 0.000381114 0.000041752 -0.000159537 12 6 0.001330469 -0.000713543 -0.001070994 13 1 -0.001343946 -0.000798738 -0.000021320 14 1 0.000449439 -0.000122109 0.000932772 15 6 -0.000746581 0.059827209 0.003710433 16 1 0.005127451 -0.000163250 0.002639600 17 6 -0.002556738 -0.061469664 0.013550599 18 1 0.000735722 -0.000325747 -0.000590995 19 8 0.001065097 0.000511069 -0.001188639 20 8 -0.000345478 -0.000086702 -0.000903205 21 6 -0.000486503 0.000366781 -0.000656323 22 1 -0.000163283 0.000063704 -0.000070385 23 1 -0.000082191 -0.000150633 0.000081289 ------------------------------------------------------------------- Cartesian Forces: Max 0.061469664 RMS 0.016515637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058443248 RMS 0.008537653 Search for a local minimum. Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -2.15D-03 DEPred=-2.20D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 2.4000D+00 1.0595D+00 Trust test= 9.75D-01 RLast= 3.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.01511 0.01523 0.01585 0.01684 Eigenvalues --- 0.02044 0.02166 0.02487 0.02539 0.02839 Eigenvalues --- 0.03038 0.03703 0.04300 0.04965 0.05501 Eigenvalues --- 0.05839 0.06465 0.07692 0.07767 0.09315 Eigenvalues --- 0.09400 0.10027 0.11648 0.11786 0.12087 Eigenvalues --- 0.13715 0.14294 0.14643 0.15429 0.15637 Eigenvalues --- 0.16363 0.18916 0.19945 0.22075 0.23271 Eigenvalues --- 0.23961 0.26316 0.29578 0.30561 0.33245 Eigenvalues --- 0.33250 0.33843 0.34075 0.34379 0.34422 Eigenvalues --- 0.35013 0.35058 0.35068 0.35091 0.35504 Eigenvalues --- 0.36837 0.39211 0.39694 0.45098 0.46968 Eigenvalues --- 0.68921 1.231871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.92425096D-03 EMin= 3.84444940D-03 Quartic linear search produced a step of 0.07910. Iteration 1 RMS(Cart)= 0.03407576 RMS(Int)= 0.00091874 Iteration 2 RMS(Cart)= 0.00209151 RMS(Int)= 0.00020406 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00020405 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020405 Iteration 1 RMS(Cart)= 0.00014717 RMS(Int)= 0.00002573 Iteration 2 RMS(Cart)= 0.00002137 RMS(Int)= 0.00002734 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00002786 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05788 0.00012 0.00007 0.00023 0.00030 2.05819 R2 2.53850 0.03927 0.00000 0.00000 0.00000 2.53850 R3 2.88728 -0.00188 0.00026 -0.00775 -0.00752 2.87975 R4 4.15656 0.00448 0.00000 0.00000 0.00000 4.15656 R5 2.05336 -0.00008 -0.00010 -0.00011 -0.00021 2.05315 R6 2.77263 -0.03704 0.00000 0.00000 0.00000 2.77263 R7 2.05418 -0.00018 -0.00016 -0.00084 -0.00100 2.05318 R8 2.53850 0.03973 0.00000 0.00000 0.00000 2.53850 R9 2.06019 0.00017 0.00000 0.00022 0.00023 2.06042 R10 2.87998 0.00181 -0.00058 -0.00198 -0.00259 2.87739 R11 4.15740 0.00970 0.00000 0.00000 0.00000 4.15740 R12 2.07086 0.00421 -0.00048 -0.00495 -0.00556 2.06531 R13 2.07253 -0.00011 0.00005 0.00035 0.00040 2.07294 R14 2.92238 -0.00106 0.00107 0.00360 0.00472 2.92710 R15 3.70771 0.00183 0.00509 0.16390 0.16881 3.87652 R16 2.07402 0.00053 0.00006 0.00112 0.00118 2.07520 R17 2.07105 0.00030 0.00002 0.00048 0.00051 2.07155 R18 2.05172 -0.00362 -0.00104 -0.00054 -0.00179 2.04993 R19 2.51355 0.05844 0.00000 0.00000 0.00000 2.51355 R20 2.62884 -0.00143 0.00059 0.00331 0.00390 2.63274 R21 2.04779 -0.00061 -0.00045 0.00008 -0.00037 2.04742 R22 2.65763 -0.00258 -0.00014 -0.00017 -0.00028 2.65735 R23 2.68999 0.00377 -0.00003 0.00109 0.00102 2.69101 R24 2.67783 0.00429 0.00019 -0.00104 -0.00088 2.67695 R25 2.06801 -0.00012 0.00001 -0.00012 -0.00011 2.06789 R26 2.08648 0.00006 -0.00006 -0.00025 -0.00031 2.08617 A1 2.09069 -0.00108 -0.00083 -0.00265 -0.00348 2.08721 A2 2.02907 -0.00140 -0.00006 -0.00528 -0.00532 2.02375 A3 2.05712 0.00245 0.00148 0.01401 0.01541 2.07253 A4 2.14193 -0.00021 -0.00025 -0.00250 -0.00272 2.13922 A5 2.04516 -0.00080 0.00015 -0.00163 -0.00162 2.04354 A6 2.07052 0.00085 0.00073 0.00304 0.00384 2.07436 A7 2.07072 0.00106 0.00006 -0.00022 -0.00030 2.07042 A8 2.06776 -0.00208 0.00088 -0.00979 -0.00891 2.05886 A9 2.11577 0.00074 0.00040 0.00370 0.00390 2.11967 A10 2.07387 -0.00112 -0.00060 0.00393 0.00340 2.07727 A11 2.13578 0.00182 0.00142 -0.00230 -0.00129 2.13449 A12 2.00422 -0.00077 -0.00072 -0.00175 -0.00218 2.00204 A13 1.87426 0.00120 0.00085 0.01204 0.01258 1.88684 A14 1.92326 -0.00032 0.00028 -0.01062 -0.00989 1.91336 A15 1.94265 -0.00060 -0.00042 0.00448 0.00350 1.94614 A16 1.86399 -0.00199 -0.00223 -0.00402 -0.00641 1.85757 A17 1.93605 0.00121 0.00070 -0.00106 0.00024 1.93629 A18 1.92157 0.00045 0.00076 -0.00101 -0.00035 1.92122 A19 1.94593 -0.00223 0.00088 -0.03624 -0.03606 1.90988 A20 1.96098 -0.00144 0.00162 -0.00525 -0.00400 1.95698 A21 1.85780 -0.00016 -0.00148 0.01159 0.01017 1.86796 A22 1.94858 0.00098 -0.00014 -0.01153 -0.01173 1.93685 A23 1.89572 0.00147 0.00134 0.01490 0.01620 1.91192 A24 1.93859 -0.00036 -0.00111 -0.00645 -0.00750 1.93109 A25 1.85651 -0.00039 -0.00029 -0.00124 -0.00150 1.85501 A26 2.19505 0.00173 -0.00073 -0.00023 -0.00120 2.19384 A27 2.03858 0.00453 0.00062 -0.00406 -0.00340 2.03517 A28 1.92328 -0.00724 0.00011 -0.00218 -0.00205 1.92123 A29 1.78837 -0.00479 -0.00015 -0.01241 -0.01246 1.77591 A30 2.18947 0.00353 0.00139 0.00729 0.00849 2.19797 A31 1.91072 -0.00729 -0.00002 0.00265 0.00258 1.91330 A32 2.00781 0.00311 0.00032 0.00641 0.00647 2.01428 A33 1.83939 0.00261 -0.00037 -0.00020 -0.00055 1.83884 A34 1.84074 0.00310 0.00008 -0.00141 -0.00128 1.83946 A35 1.86329 0.00902 0.00019 0.00125 0.00142 1.86471 A36 1.91178 -0.00269 -0.00010 -0.00279 -0.00289 1.90889 A37 1.91596 -0.00178 -0.00003 0.00095 0.00093 1.91690 A38 1.91804 -0.00253 0.00044 0.00173 0.00220 1.92024 A39 1.92617 -0.00206 -0.00057 -0.00167 -0.00225 1.92392 A40 1.92753 0.00025 0.00007 0.00052 0.00059 1.92812 D1 -0.10486 -0.00028 0.00135 0.00850 0.00987 -0.09500 D2 -3.00182 0.00033 -0.00152 0.01323 0.01166 -2.99015 D3 -2.74991 0.00014 0.00009 -0.00332 -0.00338 -2.75329 D4 0.63632 0.00075 -0.00278 0.00142 -0.00159 0.63473 D5 2.78960 -0.00097 0.00465 0.01382 0.01854 2.80813 D6 -1.42068 -0.00010 0.00627 0.03634 0.04257 -1.37811 D7 0.59825 -0.00015 0.00497 0.03563 0.04054 0.63880 D8 -0.83114 -0.00134 0.00561 0.02571 0.03156 -0.79958 D9 1.24178 -0.00047 0.00723 0.04823 0.05559 1.29737 D10 -3.02248 -0.00051 0.00593 0.04752 0.05356 -2.96892 D11 2.95591 -0.00071 0.00300 -0.02060 -0.01746 2.93846 D12 0.06710 0.00033 -0.00213 0.00591 0.00364 0.07074 D13 0.04861 0.00002 0.00041 -0.01530 -0.01481 0.03380 D14 -2.84020 0.00106 -0.00472 0.01122 0.00629 -2.83391 D15 2.98467 -0.00051 0.00346 -0.03194 -0.02809 2.95658 D16 -0.56868 -0.00090 0.00358 -0.03263 -0.02875 -0.59744 D17 0.10265 0.00053 -0.00174 -0.00405 -0.00566 0.09699 D18 2.83249 0.00014 -0.00162 -0.00474 -0.00633 2.82616 D19 2.44555 0.00249 0.00074 0.06520 0.06644 2.51199 D20 -1.81362 0.00064 -0.00129 0.06158 0.06058 -1.75304 D21 0.32338 0.00058 -0.00042 0.05597 0.05565 0.37903 D22 -1.09272 0.00201 0.00085 0.06579 0.06701 -1.02571 D23 0.93129 0.00016 -0.00117 0.06217 0.06115 0.99244 D24 3.06829 0.00010 -0.00030 0.05655 0.05622 3.12451 D25 -0.34667 -0.00171 -0.00483 -0.04816 -0.05205 -0.39872 D26 -2.40947 -0.00093 -0.00444 -0.03985 -0.04356 -2.45303 D27 1.77963 -0.00094 -0.00439 -0.03555 -0.03935 1.74028 D28 0.33431 -0.00023 -0.00384 -0.05008 -0.05401 0.28030 D29 -1.71620 -0.00011 -0.00380 -0.07077 -0.07468 -1.79087 D30 2.53109 -0.00031 -0.00363 -0.07453 -0.07825 2.45284 D31 -1.75148 -0.00215 -0.00509 -0.06749 -0.07243 -1.82392 D32 2.48120 -0.00203 -0.00505 -0.08819 -0.09310 2.38809 D33 0.44529 -0.00224 -0.00488 -0.09195 -0.09667 0.34862 D34 2.47229 -0.00073 -0.00325 -0.06123 -0.06444 2.40784 D35 0.42178 -0.00061 -0.00321 -0.08193 -0.08512 0.33666 D36 -1.61412 -0.00082 -0.00304 -0.08569 -0.08869 -1.70281 D37 -0.68338 -0.00939 0.01049 0.05973 0.07036 -0.61302 D38 -1.03785 -0.00867 -0.00558 -0.05639 -0.06244 -1.10029 D39 2.67618 -0.00447 -0.00566 -0.04211 -0.04808 2.62810 D40 -0.06308 -0.00032 0.00375 0.03740 0.04130 -0.02178 D41 -2.56593 0.00023 0.00107 0.00898 0.01011 -2.55582 D42 2.53731 -0.00126 0.00399 0.02333 0.02731 2.56463 D43 0.03447 -0.00070 0.00131 -0.00509 -0.00388 0.03059 D44 2.45307 0.00023 -0.00119 -0.00730 -0.00861 2.44446 D45 -0.20114 0.00161 -0.00095 0.00410 0.00324 -0.19790 D46 0.14758 -0.00044 -0.00112 0.00403 0.00298 0.15056 D47 -2.42824 -0.00064 -0.00395 -0.02167 -0.02559 -2.45384 D48 0.28688 0.00078 0.00022 -0.00108 -0.00092 0.28597 D49 2.36286 0.00148 0.00080 0.00019 0.00095 2.36381 D50 -1.80108 -0.00106 0.00080 -0.00035 0.00043 -1.80065 D51 -0.26687 -0.00087 0.00044 -0.00159 -0.00115 -0.26802 D52 -2.33877 -0.00150 0.00022 0.00007 0.00028 -2.33849 D53 1.81449 0.00122 0.00021 -0.00063 -0.00043 1.81406 Item Value Threshold Converged? Maximum Force 0.008074 0.000450 NO RMS Force 0.001664 0.000300 NO Maximum Displacement 0.138591 0.001800 NO RMS Displacement 0.033680 0.001200 NO Predicted change in Energy=-1.093050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111419 -1.399830 -0.298946 2 1 0 0.193951 -2.461854 -0.071938 3 6 0 1.130597 -0.770338 -0.906827 4 1 0 2.080748 -1.256609 -1.109786 5 6 0 1.046482 0.690744 -1.011146 6 1 0 1.930195 1.242294 -1.319878 7 6 0 0.006436 1.305356 -0.423729 8 1 0 0.014257 2.392243 -0.337557 9 6 0 -1.375416 0.670633 -0.345765 10 1 0 -1.822228 0.946247 0.612804 11 1 0 -2.021194 1.097128 -1.123179 12 6 0 -1.302707 -0.868866 -0.500432 13 1 0 -1.610434 -1.150992 -1.516128 14 1 0 -2.006916 -1.359482 0.181538 15 6 0 0.449389 0.745313 1.657171 16 1 0 -0.338140 1.434792 1.942057 17 6 0 0.381427 -0.581343 1.724721 18 1 0 -0.460376 -1.157080 2.090441 19 8 0 1.758584 1.168884 1.875259 20 8 0 1.649775 -1.104084 2.033694 21 6 0 2.452881 0.019416 2.349081 22 1 0 3.419035 -0.056165 1.840861 23 1 0 2.595781 0.092021 3.441335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089146 0.000000 3 C 1.343319 2.106080 0.000000 4 H 2.134533 2.467741 1.086480 0.000000 5 C 2.398348 3.398205 1.467214 2.207174 0.000000 6 H 3.366166 4.276987 2.204689 2.512235 1.086495 7 C 2.710097 3.788244 2.409487 3.367062 1.343318 8 H 3.793514 4.864679 3.401793 4.263900 2.101026 9 C 2.549449 3.514310 2.944705 4.030268 2.511718 10 H 3.174013 4.018583 3.738331 4.801366 3.306357 11 H 3.385587 4.321844 3.669881 4.729290 3.096504 12 C 1.523900 2.227377 2.468974 3.459686 2.865642 13 H 2.123259 2.657038 2.833619 3.714982 3.272033 14 H 2.172518 2.474529 3.372776 4.288018 3.866415 15 C 2.922714 3.652532 3.055377 3.784848 2.734852 16 H 3.641329 4.418500 3.890491 4.733751 3.345474 17 C 2.199558 2.607576 2.742630 3.373145 3.089575 18 H 2.468815 2.608920 3.415316 4.087624 3.912150 19 O 3.746814 4.407029 3.448906 3.859702 3.011153 20 O 2.809843 2.897697 3.004596 3.176550 3.585585 21 C 3.809036 4.137729 3.601817 3.705467 3.704020 22 H 4.162276 4.455032 3.646476 3.455199 3.784287 23 H 4.731530 4.963280 4.668719 4.774595 4.752197 6 7 8 9 10 6 H 0.000000 7 C 2.123183 0.000000 8 H 2.440933 1.090325 0.000000 9 C 3.493244 1.522651 2.212509 0.000000 10 H 4.231263 2.132458 2.523246 1.092913 0.000000 11 H 3.958945 2.154966 2.537240 1.096951 1.753851 12 C 3.947170 2.539091 3.520761 1.548957 2.191765 13 H 4.278129 3.137077 4.072243 2.177912 2.995934 14 H 4.952205 3.394304 4.293022 2.190482 2.352974 15 C 3.361934 2.200000 2.623101 2.710580 2.508250 16 H 3.977765 2.394249 2.497506 2.625644 2.051367 17 C 3.872198 2.883763 3.637309 2.990126 2.902755 18 H 4.806465 3.550008 4.326447 3.180084 2.908958 19 O 3.200584 2.893785 3.071781 3.873390 3.803363 20 O 4.102508 3.813776 4.530127 4.238304 4.275229 21 C 3.902550 3.914998 4.335346 4.726747 4.706403 22 H 3.727321 4.316010 4.725751 5.319429 5.475746 23 H 4.943206 4.807869 5.122041 5.517908 5.314987 11 12 13 14 15 11 H 0.000000 12 C 2.183843 0.000000 13 H 2.318873 1.098148 0.000000 14 H 2.781622 1.096219 1.755772 0.000000 15 C 3.736028 3.214135 4.231864 3.555431 0.000000 16 H 3.513170 3.493276 4.501561 3.700298 1.084777 17 C 4.086611 2.805403 3.846442 2.948067 1.330112 18 H 4.224330 2.739564 3.785500 2.465089 2.152787 19 O 4.825195 4.378109 5.313531 4.841520 1.393185 20 O 5.318571 3.897983 4.820000 4.106957 2.236731 21 C 5.765016 4.797209 5.728894 5.146785 2.240457 22 H 6.301724 5.332634 6.145208 5.821764 3.081381 23 H 6.569740 5.626636 6.619196 5.823912 2.866536 16 17 18 19 20 16 H 0.000000 17 C 2.151699 0.000000 18 H 2.598992 1.083446 0.000000 19 O 2.114573 2.232155 3.221830 0.000000 20 O 3.225847 1.406210 2.111578 2.281079 0.000000 21 C 3.155750 2.245363 3.152475 1.424020 1.416580 22 H 4.043459 3.084860 4.040313 2.063741 2.065333 23 H 3.557915 2.881587 3.567248 2.076806 2.075342 21 22 23 21 C 0.000000 22 H 1.094282 0.000000 23 H 1.103951 1.805885 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 1.012119 -1.355488 0.299657 2 1 0 0.822813 -2.424898 0.217415 3 6 0 0.738525 -0.720085 1.451141 4 1 0 0.251314 -1.211418 2.288791 5 6 0 0.827264 0.744422 1.443457 6 1 0 0.430745 1.294399 2.292439 7 6 0 1.091878 1.353329 0.275675 8 1 0 0.990388 2.436887 0.209251 9 6 0 1.999906 0.733358 -0.777694 10 1 0 1.598606 0.984858 -1.762665 11 1 0 2.995131 1.191310 -0.721949 12 6 0 2.110102 -0.801444 -0.600198 13 1 0 3.069434 -1.048529 -0.126320 14 1 0 2.109965 -1.304146 -1.574358 15 6 0 -0.710358 0.724394 -0.818120 16 1 0 -0.400337 1.414334 -1.595688 17 6 0 -0.672387 -0.602785 -0.897814 18 1 0 -0.345325 -1.179191 -1.754927 19 8 0 -1.777937 1.125132 -0.017715 20 8 0 -1.749218 -1.150134 -0.177904 21 6 0 -2.562944 -0.046680 0.178382 22 1 0 -2.851255 -0.118379 1.231563 23 1 0 -3.458873 -0.009346 -0.465532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9946602 1.0374532 0.9579489 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 657.0228767484 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= 1.01D-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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012008 0.002923 0.002863 Ang= 1.45 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) = -500.480189545 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0087 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 -0.030210112 -0.018227907 0.012764868 2 1 -0.000181299 -0.000243686 -0.000105175 3 6 0.026341971 0.053142006 -0.022012435 4 1 -0.000016121 -0.000139481 0.000664352 5 6 0.032900256 -0.052702504 -0.016528822 6 1 0.000081919 0.000349658 0.000469063 7 6 -0.031225367 0.019691101 0.010845391 8 1 0.000107847 0.000146762 -0.000209981 9 6 0.004963559 -0.001275763 -0.002321728 10 1 -0.005827596 0.000817908 0.000917456 11 1 0.000209059 -0.000086168 -0.000266801 12 6 0.000609023 -0.000342173 0.000588464 13 1 -0.000792915 0.000287337 0.000251880 14 1 -0.000052450 -0.000475925 0.000238790 15 6 0.000245462 0.058795642 0.003551471 16 1 0.003517365 0.000304893 0.001405809 17 6 -0.000701584 -0.060510259 0.010373723 18 1 0.000950520 -0.000248082 -0.000193505 19 8 0.000692816 -0.000285646 -0.000357081 20 8 -0.001038670 0.000001021 0.000034381 21 6 -0.000450646 0.001267704 -0.000247983 22 1 -0.000165186 -0.000273411 -0.000025960 23 1 0.000042150 0.000006972 0.000163824 ------------------------------------------------------------------- Cartesian Forces: Max 0.060510259 RMS 0.016308834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.057489014 RMS 0.008269792 Search for a local minimum. Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.43D-03 DEPred=-1.09D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 2.4000D+00 1.1430D+00 Trust test= 1.31D+00 RLast= 3.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.01488 0.01518 0.01555 0.01683 Eigenvalues --- 0.02045 0.02219 0.02405 0.02573 0.02790 Eigenvalues --- 0.03049 0.03507 0.04177 0.05240 0.05503 Eigenvalues --- 0.05868 0.06716 0.07718 0.08129 0.09232 Eigenvalues --- 0.09368 0.10023 0.11657 0.11783 0.12161 Eigenvalues --- 0.13825 0.14384 0.14677 0.15376 0.15551 Eigenvalues --- 0.16383 0.18631 0.20029 0.22022 0.23507 Eigenvalues --- 0.24071 0.26221 0.29409 0.30559 0.33174 Eigenvalues --- 0.33252 0.33437 0.34066 0.34099 0.34425 Eigenvalues --- 0.34486 0.35055 0.35070 0.35080 0.35104 Eigenvalues --- 0.36471 0.38760 0.39721 0.45154 0.47001 Eigenvalues --- 0.68390 1.225001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52560885D-03 EMin= 2.40406161D-03 Quartic linear search produced a step of 1.23104. Iteration 1 RMS(Cart)= 0.07226926 RMS(Int)= 0.00848807 Iteration 2 RMS(Cart)= 0.01889672 RMS(Int)= 0.00135847 Iteration 3 RMS(Cart)= 0.00027021 RMS(Int)= 0.00135314 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00135314 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00135314 Iteration 1 RMS(Cart)= 0.00095615 RMS(Int)= 0.00016604 Iteration 2 RMS(Cart)= 0.00014347 RMS(Int)= 0.00017661 Iteration 3 RMS(Cart)= 0.00002260 RMS(Int)= 0.00018010 Iteration 4 RMS(Cart)= 0.00000364 RMS(Int)= 0.00018071 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00018081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 0.00020 0.00037 0.00095 0.00132 2.05951 R2 2.53850 0.03882 0.00000 0.00000 0.00000 2.53850 R3 2.87975 -0.00121 -0.00926 -0.00295 -0.01257 2.86718 R4 4.15656 0.00538 0.00000 0.00000 0.00000 4.15656 R5 2.05315 -0.00008 -0.00026 0.00025 0.00000 2.05315 R6 2.77263 -0.03552 0.00000 0.00000 0.00000 2.77263 R7 2.05318 0.00011 -0.00123 0.00118 -0.00005 2.05313 R8 2.53850 0.03936 0.00000 0.00000 0.00000 2.53850 R9 2.06042 0.00013 0.00028 0.00030 0.00058 2.06100 R10 2.87739 0.00106 -0.00319 -0.00021 -0.00364 2.87376 R11 4.15740 0.00884 0.00000 0.00000 0.00000 4.15740 R12 2.06531 0.00418 -0.00684 0.01847 0.01074 2.07604 R13 2.07294 0.00003 0.00050 0.00080 0.00130 2.07423 R14 2.92710 -0.00070 0.00581 0.00632 0.01201 2.93911 R15 3.87652 0.00121 0.20781 0.09536 0.30155 4.17807 R16 2.07520 -0.00008 0.00145 -0.00198 -0.00053 2.07467 R17 2.07155 0.00039 0.00062 0.00144 0.00206 2.07361 R18 2.04993 -0.00144 -0.00220 0.00150 -0.00166 2.04827 R19 2.51355 0.05749 0.00000 0.00000 0.00000 2.51355 R20 2.63274 -0.00153 0.00480 0.00066 0.00556 2.63830 R21 2.04742 -0.00067 -0.00046 -0.00091 -0.00137 2.04605 R22 2.65735 -0.00284 -0.00034 -0.00379 -0.00409 2.65326 R23 2.69101 0.00324 0.00125 -0.00327 -0.00218 2.68883 R24 2.67695 0.00438 -0.00108 -0.00032 -0.00154 2.67540 R25 2.06789 -0.00012 -0.00014 -0.00032 -0.00045 2.06744 R26 2.08617 0.00017 -0.00038 0.00089 0.00051 2.08668 A1 2.08721 -0.00023 -0.00428 -0.00045 -0.00405 2.08316 A2 2.02375 -0.00033 -0.00655 -0.00271 -0.00842 2.01533 A3 2.07253 0.00041 0.01897 -0.00179 0.01571 2.08824 A4 2.13922 -0.00052 -0.00335 -0.00792 -0.01099 2.12823 A5 2.04354 0.00019 -0.00200 0.00875 0.00588 2.04941 A6 2.07436 0.00021 0.00472 -0.00565 -0.00048 2.07388 A7 2.07042 0.00077 -0.00037 0.00259 0.00235 2.07277 A8 2.05886 -0.00087 -0.01096 0.00359 -0.00722 2.05164 A9 2.11967 0.00004 0.00480 -0.00302 0.00145 2.12112 A10 2.07727 -0.00039 0.00418 -0.00100 0.00361 2.08088 A11 2.13449 -0.00004 -0.00159 -0.01742 -0.02228 2.11221 A12 2.00204 0.00022 -0.00268 0.00391 0.00294 2.00498 A13 1.88684 0.00056 0.01549 0.00378 0.01788 1.90472 A14 1.91336 -0.00014 -0.01218 -0.00674 -0.01544 1.89792 A15 1.94614 0.00043 0.00431 0.01248 0.01222 1.95836 A16 1.85757 -0.00085 -0.00790 0.00340 -0.00565 1.85192 A17 1.93629 0.00021 0.00030 -0.00478 -0.00052 1.93577 A18 1.92122 -0.00026 -0.00043 -0.00846 -0.00948 1.91174 A19 1.90988 -0.00117 -0.04439 -0.03392 -0.08273 1.82714 A20 1.95698 -0.00039 -0.00493 0.00830 0.00032 1.95730 A21 1.86796 -0.00001 0.01252 0.00196 0.01521 1.88317 A22 1.93685 0.00050 -0.01444 0.00017 -0.01337 1.92347 A23 1.91192 -0.00006 0.01995 -0.01956 0.00070 1.91261 A24 1.93109 0.00016 -0.00924 0.01250 0.00428 1.93536 A25 1.85501 -0.00020 -0.00184 -0.00499 -0.00707 1.84794 A26 2.19384 0.00446 -0.00148 0.01312 0.00977 2.20361 A27 2.03517 0.00209 -0.00419 -0.02688 -0.03096 2.00421 A28 1.92123 -0.00746 -0.00252 -0.00497 -0.00779 1.91344 A29 1.77591 0.00112 -0.01534 0.02188 0.00616 1.78207 A30 2.19797 0.00337 0.01045 -0.00318 0.00699 2.20496 A31 1.91330 -0.00714 0.00317 0.00335 0.00665 1.91995 A32 2.01428 0.00252 0.00796 -0.01256 -0.00518 2.00910 A33 1.83884 0.00301 -0.00068 0.00232 0.00192 1.84075 A34 1.83946 0.00322 -0.00158 -0.00059 -0.00216 1.83730 A35 1.86471 0.00847 0.00175 -0.00115 0.00049 1.86520 A36 1.90889 -0.00222 -0.00355 0.00238 -0.00117 1.90773 A37 1.91690 -0.00179 0.00115 0.00147 0.00267 1.91957 A38 1.92024 -0.00286 0.00271 -0.00512 -0.00233 1.91791 A39 1.92392 -0.00157 -0.00277 0.00241 -0.00040 1.92352 A40 1.92812 0.00018 0.00072 -0.00001 0.00071 1.92883 D1 -0.09500 -0.00055 0.01214 -0.01960 -0.00733 -0.10232 D2 -2.99015 -0.00002 0.01436 0.00347 0.01726 -2.97289 D3 -2.75329 -0.00012 -0.00417 -0.00765 -0.01248 -2.76578 D4 0.63473 0.00042 -0.00195 0.01543 0.01211 0.64684 D5 2.80813 0.00008 0.02282 0.06890 0.09198 2.90011 D6 -1.37811 -0.00023 0.05241 0.05100 0.10303 -1.27508 D7 0.63880 -0.00021 0.04991 0.04626 0.09616 0.73495 D8 -0.79958 -0.00031 0.03885 0.05798 0.09780 -0.70178 D9 1.29737 -0.00062 0.06844 0.04008 0.10885 1.40622 D10 -2.96892 -0.00061 0.06594 0.03533 0.10198 -2.86694 D11 2.93846 -0.00058 -0.02149 -0.02742 -0.04799 2.89047 D12 0.07074 -0.00033 0.00448 -0.03927 -0.03519 0.03555 D13 0.03380 0.00004 -0.01823 -0.00480 -0.02260 0.01120 D14 -2.83391 0.00030 0.00774 -0.01665 -0.00981 -2.84372 D15 2.95658 0.00031 -0.03458 0.03666 0.00416 2.96074 D16 -0.59744 -0.00023 -0.03540 -0.00347 -0.03693 -0.63436 D17 0.09699 0.00046 -0.00697 0.02349 0.01724 0.11423 D18 2.82616 -0.00008 -0.00779 -0.01663 -0.02385 2.80231 D19 2.51199 0.00137 0.08179 0.07604 0.15983 2.67183 D20 -1.75304 0.00059 0.07457 0.07856 0.15456 -1.59848 D21 0.37903 0.00046 0.06850 0.07154 0.14002 0.51905 D22 -1.02571 0.00072 0.08249 0.03670 0.12089 -0.90482 D23 0.99244 -0.00006 0.07527 0.03922 0.11562 1.10806 D24 3.12451 -0.00019 0.06920 0.03221 0.10108 -3.05760 D25 -0.39872 -0.00040 -0.06408 -0.07579 -0.13268 -0.53139 D26 -2.45303 -0.00007 -0.05363 -0.07161 -0.12062 -2.57365 D27 1.74028 0.00064 -0.04844 -0.06079 -0.10553 1.63475 D28 0.28030 -0.00052 -0.06648 -0.08937 -0.15696 0.12335 D29 -1.79087 -0.00022 -0.09193 -0.08416 -0.17667 -1.96755 D30 2.45284 -0.00004 -0.09633 -0.07365 -0.17097 2.28186 D31 -1.82392 -0.00166 -0.08916 -0.09935 -0.18798 -2.01190 D32 2.38809 -0.00136 -0.11461 -0.09413 -0.20770 2.18039 D33 0.34862 -0.00118 -0.11901 -0.08363 -0.20200 0.14662 D34 2.40784 -0.00058 -0.07933 -0.09535 -0.17491 2.23293 D35 0.33666 -0.00028 -0.10478 -0.09013 -0.19463 0.14204 D36 -1.70281 -0.00009 -0.10918 -0.07963 -0.18893 -1.89174 D37 -0.61302 -0.00384 0.08661 0.10656 0.19514 -0.41789 D38 -1.10029 -0.00565 -0.07687 -0.06445 -0.14395 -1.24424 D39 2.62810 -0.00136 -0.05919 -0.02376 -0.08476 2.54334 D40 -0.02178 0.00001 0.05084 0.02727 0.07896 0.05717 D41 -2.55582 0.00190 0.01244 0.05266 0.06588 -2.48994 D42 2.56463 -0.00165 0.03362 -0.01792 0.01536 2.57998 D43 0.03059 0.00024 -0.00477 0.00747 0.00228 0.03288 D44 2.44446 0.00039 -0.01060 -0.03485 -0.04548 2.39897 D45 -0.19790 0.00068 0.00399 -0.00761 -0.00327 -0.20117 D46 0.15056 -0.00106 0.00367 -0.00455 -0.00059 0.14997 D47 -2.45384 -0.00019 -0.03151 0.01502 -0.01617 -2.47001 D48 0.28597 0.00118 -0.00113 0.00478 0.00352 0.28949 D49 2.36381 0.00141 0.00117 -0.00068 0.00040 2.36421 D50 -1.80065 -0.00091 0.00053 0.00176 0.00222 -1.79843 D51 -0.26802 -0.00075 -0.00142 0.00002 -0.00145 -0.26947 D52 -2.33849 -0.00146 0.00034 0.00062 0.00092 -2.33757 D53 1.81406 0.00125 -0.00054 0.00244 0.00184 1.81589 Item Value Threshold Converged? Maximum Force 0.003737 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.287751 0.001800 NO RMS Displacement 0.076076 0.001200 NO Predicted change in Energy=-1.135403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087762 -1.396244 -0.320689 2 1 0 0.165028 -2.463581 -0.114322 3 6 0 1.100416 -0.770943 -0.943615 4 1 0 2.036740 -1.274864 -1.166768 5 6 0 1.052834 0.694106 -1.007521 6 1 0 1.952970 1.234697 -1.286686 7 6 0 0.022933 1.309265 -0.403050 8 1 0 0.045519 2.393174 -0.284265 9 6 0 -1.368176 0.694925 -0.406403 10 1 0 -1.917311 1.042234 0.479453 11 1 0 -1.919899 1.075932 -1.275450 12 6 0 -1.324434 -0.858897 -0.458545 13 1 0 -1.725279 -1.206284 -1.419776 14 1 0 -1.972685 -1.294625 0.312168 15 6 0 0.434826 0.708812 1.672957 16 1 0 -0.359140 1.362656 2.014927 17 6 0 0.429353 -0.620797 1.709103 18 1 0 -0.387444 -1.250222 2.039185 19 8 0 1.726862 1.179307 1.914721 20 8 0 1.712667 -1.098135 2.019902 21 6 0 2.462708 0.050170 2.370928 22 1 0 3.435561 0.026413 1.871004 23 1 0 2.591734 0.101327 3.466393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089847 0.000000 3 C 1.343319 2.104210 0.000000 4 H 2.128167 2.454383 1.086479 0.000000 5 C 2.402637 3.399558 1.467214 2.206869 0.000000 6 H 3.366601 4.271819 2.206159 2.513821 1.086470 7 C 2.707538 3.786545 2.404255 3.363986 1.343318 8 H 3.789828 4.861197 3.399880 4.265944 2.103477 9 C 2.549528 3.523094 2.920841 4.006454 2.494521 10 H 3.256796 4.120612 3.797289 4.869651 3.339767 11 H 3.324744 4.268875 3.555751 4.603590 3.009106 12 C 1.517248 2.216303 2.474454 3.460071 2.892161 13 H 2.128660 2.618830 2.898414 3.771141 3.391069 14 H 2.157841 2.473494 3.360831 4.273539 3.853621 15 C 2.919989 3.651196 3.078820 3.816429 2.750838 16 H 3.642300 4.410050 3.928806 4.777021 3.402326 17 C 2.199558 2.605877 2.740398 3.358888 3.081841 18 H 2.411669 2.532797 3.367570 4.019379 3.890659 19 O 3.783804 4.452749 3.516531 3.951525 3.037965 20 O 2.864883 2.968929 3.043738 3.207978 3.579497 21 C 3.870050 4.216011 3.676447 3.801639 3.717031 22 H 4.246790 4.564863 3.743095 3.588604 3.795933 23 H 4.780647 5.028834 4.736354 4.864987 4.768177 6 7 8 9 10 6 H 0.000000 7 C 2.124010 0.000000 8 H 2.446485 1.090633 0.000000 9 C 3.477968 1.520726 2.213029 0.000000 10 H 4.258563 2.148176 2.502200 1.098596 0.000000 11 H 3.876138 2.142457 2.565237 1.097638 1.755229 12 C 3.976220 2.553312 3.533144 1.555312 2.201282 13 H 4.416517 3.227687 4.169077 2.183814 2.949539 14 H 4.936048 3.357718 4.246026 2.200019 2.343493 15 C 3.367611 2.200000 2.611389 2.752225 2.658602 16 H 4.032725 2.448559 2.551862 2.706817 2.210938 17 C 3.839143 2.889897 3.633850 3.072068 3.128025 18 H 4.765897 3.561445 4.342834 3.275108 3.166798 19 O 3.209859 2.879640 3.022570 3.898911 3.919028 20 O 4.053810 3.810705 4.503089 4.312031 4.486747 21 C 3.878283 3.902919 4.287485 4.775453 4.873032 22 H 3.691752 4.296866 4.662524 5.358113 5.623303 23 H 4.927911 4.799004 5.079686 5.570619 5.489863 11 12 13 14 15 11 H 0.000000 12 C 2.182997 0.000000 13 H 2.295041 1.097870 0.000000 14 H 2.853569 1.097309 1.751754 0.000000 15 C 3.791122 3.177421 4.230678 3.414911 0.000000 16 H 3.653048 3.461958 4.501441 3.544582 1.083899 17 C 4.159980 2.798420 3.843841 2.859241 1.330112 18 H 4.329690 2.696246 3.708927 2.344686 2.155937 19 O 4.846313 4.370020 5.359775 4.730240 1.396129 20 O 5.364835 3.927330 4.864417 4.066545 2.240158 21 C 5.792712 4.814018 5.786826 5.071458 2.243498 22 H 6.299414 5.372906 6.243640 5.781370 3.083716 23 H 6.617383 5.627036 6.649894 5.721166 2.870140 16 17 18 19 20 16 H 0.000000 17 C 2.156232 0.000000 18 H 2.613144 1.082722 0.000000 19 O 2.096440 2.228494 3.223103 0.000000 20 O 3.216815 1.404045 2.105699 2.279914 0.000000 21 C 3.132441 2.241148 3.150308 1.422865 1.415763 22 H 4.025669 3.079347 4.034036 2.061729 2.062799 23 H 3.522124 2.878441 3.569189 2.077915 2.074561 21 22 23 21 C 0.000000 22 H 1.094043 0.000000 23 H 1.104223 1.806356 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 1.049267 -1.353344 0.278707 2 1 0 0.880540 -2.426871 0.196013 3 6 0 0.793129 -0.734214 1.442999 4 1 0 0.333784 -1.252036 2.280435 5 6 0 0.824604 0.732647 1.449532 6 1 0 0.396877 1.260938 2.297102 7 6 0 1.065629 1.354141 0.283275 8 1 0 0.928190 2.434047 0.217004 9 6 0 2.037056 0.769501 -0.730201 10 1 0 1.753287 1.106170 -1.736700 11 1 0 3.035839 1.183520 -0.540914 12 6 0 2.095858 -0.783122 -0.660196 13 1 0 3.082748 -1.097995 -0.296573 14 1 0 1.989287 -1.224125 -1.659319 15 6 0 -0.712256 0.693738 -0.831621 16 1 0 -0.441694 1.355453 -1.646340 17 6 0 -0.691667 -0.635949 -0.858197 18 1 0 -0.355095 -1.256045 -1.679469 19 8 0 -1.785567 1.130772 -0.053046 20 8 0 -1.778617 -1.147777 -0.131621 21 6 0 -2.584052 -0.024598 0.175183 22 1 0 -2.881768 -0.056401 1.227458 23 1 0 -3.473926 -0.003411 -0.478257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9981530 1.0254174 0.9450313 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 655.4270339670 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= 1.02D-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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002019 -0.001935 -0.001299 Ang= -0.35 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) = -500.481187994 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0087 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 -0.027340879 -0.019976870 0.012810010 2 1 -0.000056559 -0.000142930 -0.000378017 3 6 0.029252610 0.054108265 -0.021047881 4 1 0.000195352 0.000081761 0.000178577 5 6 0.032585642 -0.053485102 -0.016890255 6 1 0.000134799 -0.000058536 -0.000057573 7 6 -0.031199212 0.019812732 0.012723187 8 1 -0.000087953 -0.000259057 -0.000347959 9 6 0.000488343 -0.000537587 0.001346132 10 1 -0.001693131 -0.000043565 -0.001328333 11 1 0.000234176 0.000294058 0.000317808 12 6 -0.000778232 0.001527979 0.002065838 13 1 0.000234733 -0.000055797 0.000188620 14 1 -0.000540675 0.000140795 0.000037825 15 6 -0.000326079 0.059854529 0.004301624 16 1 -0.000386343 -0.000540318 -0.001501889 17 6 -0.002205676 -0.063176490 0.009461246 18 1 0.000644957 0.000620699 0.001794316 19 8 0.002876037 -0.000339391 0.000147072 20 8 -0.002864605 -0.000244565 -0.003117632 21 6 0.000640228 0.002864066 -0.000927776 22 1 0.000254542 -0.000240612 0.000185988 23 1 -0.000062075 -0.000204065 0.000039070 ------------------------------------------------------------------- Cartesian Forces: Max 0.063176490 RMS 0.016601734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057117244 RMS 0.008653306 Search for a local minimum. Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -9.98D-04 DEPred=-1.14D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 8.41D-01 DXNew= 2.4000D+00 2.5231D+00 Trust test= 8.79D-01 RLast= 8.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01503 0.01529 0.01567 0.01681 Eigenvalues --- 0.02045 0.02248 0.02316 0.02599 0.02772 Eigenvalues --- 0.03110 0.03420 0.04207 0.05251 0.05548 Eigenvalues --- 0.05841 0.06778 0.07729 0.08362 0.09360 Eigenvalues --- 0.09424 0.10022 0.11665 0.11882 0.12439 Eigenvalues --- 0.13909 0.14281 0.14548 0.15295 0.15515 Eigenvalues --- 0.16582 0.18524 0.20055 0.21960 0.23472 Eigenvalues --- 0.24066 0.26357 0.29265 0.30507 0.32735 Eigenvalues --- 0.33249 0.33319 0.34058 0.34084 0.34426 Eigenvalues --- 0.34478 0.35058 0.35067 0.35078 0.35102 Eigenvalues --- 0.36428 0.38679 0.39717 0.45430 0.46995 Eigenvalues --- 0.66890 1.403111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.59552816D-04 EMin= 2.38015982D-03 Quartic linear search produced a step of -0.12283. Iteration 1 RMS(Cart)= 0.03520351 RMS(Int)= 0.00056031 Iteration 2 RMS(Cart)= 0.00102532 RMS(Int)= 0.00015810 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00015810 Iteration 1 RMS(Cart)= 0.00011465 RMS(Int)= 0.00002059 Iteration 2 RMS(Cart)= 0.00001747 RMS(Int)= 0.00002191 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00002234 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00002242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 0.00006 -0.00016 0.00056 0.00040 2.05991 R2 2.53850 0.03961 0.00000 0.00000 0.00000 2.53850 R3 2.86718 0.00336 0.00154 0.00029 0.00189 2.86908 R4 4.15656 0.00340 0.00000 0.00000 0.00000 4.15656 R5 2.05315 0.00009 0.00000 0.00012 0.00012 2.05327 R6 2.77263 -0.03666 0.00000 0.00000 0.00000 2.77263 R7 2.05313 0.00010 0.00001 0.00036 0.00037 2.05350 R8 2.53850 0.04090 0.00000 0.00000 0.00000 2.53850 R9 2.06100 -0.00030 -0.00007 -0.00065 -0.00072 2.06028 R10 2.87376 0.00201 0.00045 0.00197 0.00242 2.87618 R11 4.15740 0.00649 0.00000 0.00000 0.00000 4.15740 R12 2.07604 0.00199 -0.00132 0.00097 -0.00028 2.07576 R13 2.07423 -0.00027 -0.00016 -0.00010 -0.00026 2.07397 R14 2.93911 -0.00021 -0.00148 -0.00116 -0.00264 2.93647 R15 4.17807 -0.00159 -0.03704 0.12580 0.08892 4.26699 R16 2.07467 -0.00023 0.00006 -0.00087 -0.00080 2.07387 R17 2.07361 0.00029 -0.00025 0.00180 0.00155 2.07516 R18 2.04827 -0.00269 0.00020 -0.00226 -0.00192 2.04635 R19 2.51355 0.05712 0.00000 0.00000 0.00000 2.51355 R20 2.63830 0.00021 -0.00068 0.00611 0.00544 2.64374 R21 2.04605 -0.00030 0.00017 -0.00162 -0.00145 2.04460 R22 2.65326 -0.00417 0.00050 -0.00486 -0.00436 2.64890 R23 2.68883 0.00305 0.00027 -0.00380 -0.00352 2.68530 R24 2.67540 0.00651 0.00019 0.00324 0.00342 2.67883 R25 2.06744 0.00015 0.00006 0.00009 0.00015 2.06759 R26 2.08668 0.00002 -0.00006 0.00017 0.00011 2.08679 A1 2.08316 -0.00056 0.00050 -0.00529 -0.00490 2.07826 A2 2.01533 -0.00029 0.00103 -0.00400 -0.00310 2.01223 A3 2.08824 0.00100 -0.00193 0.00474 0.00297 2.09121 A4 2.12823 0.00045 0.00135 -0.00269 -0.00137 2.12685 A5 2.04941 -0.00104 -0.00072 0.00001 -0.00061 2.04881 A6 2.07388 0.00053 0.00006 0.00073 0.00073 2.07461 A7 2.07277 -0.00021 -0.00029 0.00135 0.00104 2.07381 A8 2.05164 0.00033 0.00089 -0.00365 -0.00280 2.04884 A9 2.12112 0.00007 -0.00018 0.00153 0.00138 2.12250 A10 2.08088 -0.00124 -0.00044 -0.00231 -0.00279 2.07809 A11 2.11221 0.00161 0.00274 -0.00228 0.00079 2.11300 A12 2.00498 -0.00061 -0.00036 0.00025 -0.00029 2.00469 A13 1.90472 -0.00066 -0.00220 0.01153 0.00953 1.91425 A14 1.89792 -0.00009 0.00190 -0.00586 -0.00437 1.89355 A15 1.95836 -0.00164 -0.00150 0.00176 0.00076 1.95912 A16 1.85192 -0.00245 0.00069 -0.00385 -0.00299 1.84893 A17 1.93577 0.00431 0.00006 -0.00470 -0.00517 1.93060 A18 1.91174 0.00042 0.00116 0.00076 0.00203 1.91377 A19 1.82714 -0.00117 0.01016 -0.03740 -0.02688 1.80026 A20 1.95730 0.00059 -0.00004 -0.00306 -0.00280 1.95450 A21 1.88317 -0.00122 -0.00187 0.00535 0.00342 1.88660 A22 1.92347 0.00100 0.00164 0.00134 0.00285 1.92632 A23 1.91261 -0.00011 -0.00009 0.00021 0.00010 1.91271 A24 1.93536 -0.00037 -0.00053 -0.00020 -0.00084 1.93452 A25 1.84794 0.00005 0.00087 -0.00349 -0.00259 1.84535 A26 2.20361 -0.00446 -0.00120 0.00915 0.00804 2.21166 A27 2.00421 0.00939 0.00380 0.00468 0.00827 2.01248 A28 1.91344 -0.00615 0.00096 -0.00080 0.00007 1.91350 A29 1.78207 -0.00984 -0.00076 -0.01754 -0.01836 1.76370 A30 2.20496 0.00260 -0.00086 0.00310 0.00223 2.20719 A31 1.91995 -0.00767 -0.00082 -0.00092 -0.00173 1.91821 A32 2.00910 0.00426 0.00064 -0.00169 -0.00102 2.00807 A33 1.84075 0.00203 -0.00024 -0.00120 -0.00144 1.83931 A34 1.83730 0.00369 0.00027 0.00324 0.00348 1.84078 A35 1.86520 0.00852 -0.00006 -0.00170 -0.00177 1.86343 A36 1.90773 -0.00202 0.00014 0.00357 0.00372 1.91145 A37 1.91957 -0.00178 -0.00033 0.00024 -0.00009 1.91948 A38 1.91791 -0.00205 0.00029 -0.00143 -0.00115 1.91676 A39 1.92352 -0.00248 0.00005 -0.00068 -0.00061 1.92291 A40 1.92883 0.00003 -0.00009 -0.00002 -0.00011 1.92872 D1 -0.10232 -0.00043 0.00090 -0.01416 -0.01326 -0.11558 D2 -2.97289 -0.00028 -0.00212 -0.00614 -0.00819 -2.98108 D3 -2.76578 -0.00071 0.00153 -0.00252 -0.00091 -2.76668 D4 0.64684 -0.00055 -0.00149 0.00551 0.00417 0.65101 D5 2.90011 0.00037 -0.01130 0.02685 0.01552 2.91563 D6 -1.27508 -0.00021 -0.01266 0.02879 0.01618 -1.25890 D7 0.73495 -0.00031 -0.01181 0.02833 0.01653 0.75148 D8 -0.70178 0.00054 -0.01201 0.01518 0.00305 -0.69873 D9 1.40622 -0.00004 -0.01337 0.01712 0.00371 1.40993 D10 -2.86694 -0.00014 -0.01253 0.01666 0.00406 -2.86288 D11 2.89047 -0.00010 0.00589 -0.01114 -0.00534 2.88513 D12 0.03555 -0.00082 0.00432 -0.00852 -0.00415 0.03140 D13 0.01120 0.00005 0.00278 -0.00284 -0.00009 0.01110 D14 -2.84372 -0.00067 0.00120 -0.00021 0.00110 -2.84262 D15 2.96074 0.00104 -0.00051 0.00516 0.00442 2.96516 D16 -0.63436 0.00028 0.00454 -0.00571 -0.00138 -0.63574 D17 0.11423 0.00035 -0.00212 0.00793 0.00574 0.11997 D18 2.80231 -0.00041 0.00293 -0.00294 -0.00006 2.80225 D19 2.67183 0.00372 -0.01963 0.02918 0.00932 2.68114 D20 -1.59848 0.00040 -0.01899 0.02764 0.00850 -1.58999 D21 0.51905 -0.00019 -0.01720 0.02572 0.00855 0.52760 D22 -0.90482 0.00280 -0.01485 0.01816 0.00311 -0.90171 D23 1.10806 -0.00052 -0.01420 0.01663 0.00229 1.11035 D24 -3.05760 -0.00111 -0.01242 0.01470 0.00235 -3.05525 D25 -0.53139 -0.00280 0.01630 -0.00849 0.00694 -0.52445 D26 -2.57365 -0.00105 0.01482 -0.00535 0.00890 -2.56475 D27 1.63475 -0.00242 0.01296 -0.00142 0.01101 1.64577 D28 0.12335 -0.00086 0.01928 -0.02803 -0.00859 0.11475 D29 -1.96755 0.00038 0.02170 -0.03293 -0.01116 -1.97870 D30 2.28186 0.00060 0.02100 -0.02867 -0.00755 2.27431 D31 -2.01190 -0.00196 0.02309 -0.04078 -0.01769 -2.02959 D32 2.18039 -0.00073 0.02551 -0.04568 -0.02026 2.16014 D33 0.14662 -0.00051 0.02481 -0.04142 -0.01665 0.12996 D34 2.23293 -0.00176 0.02149 -0.03376 -0.01222 2.22071 D35 0.14204 -0.00053 0.02391 -0.03866 -0.01479 0.12725 D36 -1.89174 -0.00031 0.02321 -0.03440 -0.01118 -1.90292 D37 -0.41789 -0.01641 -0.02397 -0.01164 -0.03575 -0.45364 D38 -1.24424 -0.00783 0.01768 -0.01484 0.00328 -1.24096 D39 2.54334 -0.00413 0.01041 -0.03764 -0.02707 2.51627 D40 0.05717 -0.00309 -0.00970 -0.00756 -0.01736 0.03981 D41 -2.48994 -0.00250 -0.00809 -0.00762 -0.01584 -2.50577 D42 2.57998 -0.00192 -0.00189 0.01573 0.01390 2.59389 D43 0.03288 -0.00134 -0.00028 0.01566 0.01543 0.04830 D44 2.39897 -0.00122 0.00559 0.00825 0.01385 2.41283 D45 -0.20117 0.00238 0.00040 -0.01415 -0.01381 -0.21498 D46 0.14997 -0.00034 0.00007 -0.01089 -0.01085 0.13911 D47 -2.47001 0.00021 0.00199 -0.01271 -0.01078 -2.48078 D48 0.28949 -0.00025 -0.00043 0.00647 0.00606 0.29555 D49 2.36421 0.00107 -0.00005 0.00573 0.00569 2.36990 D50 -1.79843 -0.00131 -0.00027 0.00815 0.00789 -1.79054 D51 -0.26947 -0.00055 0.00018 0.00161 0.00180 -0.26767 D52 -2.33757 -0.00194 -0.00011 -0.00090 -0.00100 -2.33857 D53 1.81589 0.00100 -0.00023 0.00052 0.00030 1.81619 Item Value Threshold Converged? Maximum Force 0.015787 0.000450 NO RMS Force 0.002465 0.000300 NO Maximum Displacement 0.137853 0.001800 NO RMS Displacement 0.035573 0.001200 NO Predicted change in Energy=-4.625167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105616 -1.382973 -0.303852 2 1 0 0.190388 -2.451281 -0.104457 3 6 0 1.119329 -0.751142 -0.918408 4 1 0 2.062464 -1.248439 -1.127601 5 6 0 1.060933 0.713428 -0.984297 6 1 0 1.960226 1.262083 -1.250924 7 6 0 0.016928 1.317498 -0.392980 8 1 0 0.027582 2.401670 -0.278482 9 6 0 -1.369551 0.690065 -0.415708 10 1 0 -1.944953 1.032747 0.454961 11 1 0 -1.906122 1.063265 -1.297363 12 6 0 -1.312279 -0.862241 -0.457146 13 1 0 -1.704554 -1.219415 -1.417840 14 1 0 -1.964649 -1.297894 0.311299 15 6 0 0.421053 0.705674 1.681232 16 1 0 -0.352576 1.385135 2.016592 17 6 0 0.392922 -0.622837 1.740091 18 1 0 -0.423875 -1.233296 2.101763 19 8 0 1.732887 1.156623 1.862768 20 8 0 1.673814 -1.115108 2.026188 21 6 0 2.459499 0.026333 2.325067 22 1 0 3.416456 -0.033603 1.798056 23 1 0 2.622010 0.102136 3.414691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090058 0.000000 3 C 1.343319 2.101410 0.000000 4 H 2.127421 2.449148 1.086541 0.000000 5 C 2.402194 3.398140 1.467214 2.207380 0.000000 6 H 3.366430 4.270338 2.206977 2.515628 1.086665 7 C 2.703397 3.783785 2.402214 3.362726 1.343318 8 H 3.785533 4.858799 3.397299 4.264393 2.101464 9 C 2.546785 3.521128 2.919641 4.005411 2.496215 10 H 3.258271 4.124449 3.802397 4.875213 3.347951 11 H 3.319373 4.262677 3.548102 4.595919 3.003965 12 C 1.518251 2.215276 2.477463 3.462305 2.897026 13 H 2.131768 2.614054 2.905689 3.778295 3.401729 14 H 2.161399 2.479383 3.364824 4.276742 3.857218 15 C 2.898708 3.634317 3.060723 3.795040 2.741267 16 H 3.640992 4.417210 3.917194 4.759631 3.384454 17 C 2.199558 2.605108 2.758940 3.376746 3.107110 18 H 2.467742 2.593880 3.425695 4.075648 3.939309 19 O 3.713732 4.389334 3.427967 3.851656 2.958669 20 O 2.821362 2.919856 3.018372 3.180442 3.575218 21 C 3.799753 4.146085 3.594531 3.701837 3.657865 22 H 4.147346 4.457828 3.629164 3.445082 3.721294 23 H 4.729202 4.981679 4.664963 4.771746 4.707625 6 7 8 9 10 6 H 0.000000 7 C 2.124982 0.000000 8 H 2.445284 1.090254 0.000000 9 C 3.480259 1.522009 2.213686 0.000000 10 H 4.267676 2.156168 2.510535 1.098445 0.000000 11 H 3.871734 2.140248 2.562939 1.097499 1.753020 12 C 3.981473 2.553854 3.532742 1.553915 2.196177 13 H 4.429030 3.232609 4.172612 2.182340 2.938947 14 H 4.939501 3.356029 4.243066 2.198787 2.335148 15 C 3.358002 2.200000 2.621393 2.757473 2.684902 16 H 4.005104 2.438677 2.538746 2.726434 2.257993 17 C 3.867239 2.907966 3.654553 3.078553 3.139773 18 H 4.811587 3.595080 4.368336 3.306248 3.187567 19 O 3.123761 2.838802 3.007184 3.877402 3.940022 20 O 4.058637 3.809884 4.515453 4.299252 4.491938 21 C 3.816289 3.875699 4.281929 4.755419 4.889720 22 H 3.618796 4.264142 4.661227 5.322622 5.629006 23 H 4.852978 4.770945 5.065416 5.563288 5.521158 11 12 13 14 15 11 H 0.000000 12 C 2.183161 0.000000 13 H 2.294727 1.097446 0.000000 14 H 2.857673 1.098129 1.750352 0.000000 15 C 3.796793 3.167879 4.222371 3.403319 0.000000 16 H 3.674153 3.477227 4.517394 3.564470 1.082883 17 C 4.165894 2.791572 3.837687 2.838184 1.330112 18 H 4.361801 2.734037 3.745389 2.363032 2.156468 19 O 4.820532 4.327915 5.312622 4.701434 1.399006 20 O 5.348573 3.891997 4.825514 4.026496 2.236884 21 C 5.766790 4.770386 5.735903 5.038048 2.243054 22 H 6.254164 5.304103 6.162214 5.724087 3.087494 23 H 6.605392 5.603550 6.619593 5.712142 2.865894 16 17 18 19 20 16 H 0.000000 17 C 2.159669 0.000000 18 H 2.620786 1.081954 0.000000 19 O 2.103577 2.230927 3.228073 0.000000 20 O 3.218317 1.401737 2.102375 2.278367 0.000000 21 C 3.138355 2.243738 3.154422 1.421000 1.417574 22 H 4.033136 3.080960 4.034804 2.062821 2.063613 23 H 3.528304 2.880747 3.575553 2.076282 2.075741 21 22 23 21 C 0.000000 22 H 1.094120 0.000000 23 H 1.104281 1.806399 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 1.001668 -1.335413 0.361370 2 1 0 0.818814 -2.409901 0.345006 3 6 0 0.738763 -0.645498 1.483602 4 1 0 0.251477 -1.105624 2.338825 5 6 0 0.799097 0.818402 1.405679 6 1 0 0.363902 1.404228 2.210821 7 6 0 1.076370 1.362668 0.209269 8 1 0 0.965473 2.439377 0.078688 9 6 0 2.058070 0.699942 -0.746539 10 1 0 1.815297 0.981533 -1.780149 11 1 0 3.059912 1.103482 -0.551678 12 6 0 2.078067 -0.846038 -0.590976 13 1 0 3.051845 -1.163645 -0.196935 14 1 0 1.977107 -1.338267 -1.567401 15 6 0 -0.695493 0.655782 -0.886547 16 1 0 -0.419775 1.295839 -1.715368 17 6 0 -0.693795 -0.674271 -0.874087 18 1 0 -0.383145 -1.324468 -1.681159 19 8 0 -1.737804 1.132108 -0.084101 20 8 0 -1.772919 -1.145795 -0.113810 21 6 0 -2.551648 -0.000450 0.188319 22 1 0 -2.826011 -0.007182 1.247460 23 1 0 -3.455707 0.023393 -0.445356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9929782 1.0402795 0.9596424 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 657.0280609576 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= 9.67D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999636 0.026057 0.004169 0.005687 Ang= 3.09 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) = -500.481511121 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0087 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 -0.029923768 -0.022113404 0.011970805 2 1 -0.000062832 -0.000004504 0.000129592 3 6 0.028602046 0.053739148 -0.019515597 4 1 0.000129623 0.000096295 0.000022785 5 6 0.032118142 -0.052910797 -0.015604416 6 1 -0.000133791 -0.000091742 -0.000083121 7 6 -0.032806318 0.018737977 0.011241262 8 1 -0.000099257 0.000010024 0.000236541 9 6 0.000370903 -0.000119300 0.000870356 10 1 -0.000715484 0.000750716 -0.000870688 11 1 -0.000049700 0.000103890 0.000098146 12 6 -0.000858644 0.001149951 0.001626613 13 1 0.000322331 -0.000153349 -0.000285675 14 1 0.000184848 0.000199445 -0.000255165 15 6 0.002547843 0.061447138 0.001967653 16 1 -0.000440223 -0.000367648 -0.000524453 17 6 0.000627073 -0.059595735 0.007575617 18 1 -0.000359600 -0.000153067 0.000129422 19 8 0.000865097 -0.000863734 0.001657120 20 8 -0.000078340 -0.000997322 -0.000382661 21 6 -0.000333497 0.001545504 -0.000128832 22 1 0.000038638 0.000008673 0.000045764 23 1 0.000054908 -0.000418159 0.000078932 ------------------------------------------------------------------- Cartesian Forces: Max 0.061447138 RMS 0.016442832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.056560552 RMS 0.008205387 Search for a local minimum. Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -3.23D-04 DEPred=-4.63D-04 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 4.0363D+00 3.8741D-01 Trust test= 6.99D-01 RLast= 1.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01502 0.01531 0.01573 0.01712 Eigenvalues --- 0.02054 0.02252 0.02462 0.02625 0.02860 Eigenvalues --- 0.03305 0.03523 0.04181 0.05266 0.05419 Eigenvalues --- 0.05818 0.06769 0.07736 0.08441 0.09365 Eigenvalues --- 0.09444 0.10031 0.11646 0.11954 0.12440 Eigenvalues --- 0.13904 0.14256 0.14552 0.15290 0.15503 Eigenvalues --- 0.16736 0.18619 0.20050 0.21852 0.23565 Eigenvalues --- 0.24069 0.26375 0.29357 0.30421 0.32996 Eigenvalues --- 0.33248 0.33317 0.34068 0.34115 0.34426 Eigenvalues --- 0.34477 0.35059 0.35073 0.35082 0.35102 Eigenvalues --- 0.36469 0.38683 0.39667 0.44760 0.47010 Eigenvalues --- 0.66713 1.538501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.90974552D-04 EMin= 2.28945366D-03 Quartic linear search produced a step of -0.22407. Iteration 1 RMS(Cart)= 0.01856828 RMS(Int)= 0.00021823 Iteration 2 RMS(Cart)= 0.00038626 RMS(Int)= 0.00005339 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005339 Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 0.00002 -0.00009 0.00021 0.00012 2.06003 R2 2.53850 0.03945 0.00000 0.00000 0.00000 2.53850 R3 2.86908 0.00060 -0.00042 0.00386 0.00341 2.87248 R4 4.15656 0.00485 0.00000 0.00000 0.00000 4.15656 R5 2.05327 0.00006 -0.00003 0.00021 0.00019 2.05345 R6 2.77263 -0.03491 0.00000 0.00000 0.00000 2.77263 R7 2.05350 -0.00014 -0.00008 -0.00016 -0.00024 2.05326 R8 2.53850 0.03995 0.00000 0.00000 0.00000 2.53850 R9 2.06028 0.00003 0.00016 -0.00035 -0.00019 2.06009 R10 2.87618 -0.00101 -0.00054 -0.00304 -0.00358 2.87260 R11 4.15740 0.00658 0.00000 0.00000 0.00000 4.15740 R12 2.07576 -0.00064 0.00006 -0.00397 -0.00395 2.07181 R13 2.07397 -0.00002 0.00006 0.00009 0.00014 2.07412 R14 2.93647 0.00027 0.00059 -0.00282 -0.00226 2.93422 R15 4.26699 0.00067 -0.01992 0.05780 0.03781 4.30480 R16 2.07387 0.00019 0.00018 0.00017 0.00035 2.07422 R17 2.07516 -0.00037 -0.00035 -0.00006 -0.00040 2.07476 R18 2.04635 0.00031 0.00043 0.00172 0.00212 2.04848 R19 2.51355 0.05656 0.00000 0.00000 0.00000 2.51355 R20 2.64374 -0.00115 -0.00122 0.00482 0.00359 2.64733 R21 2.04460 0.00040 0.00033 -0.00019 0.00013 2.04473 R22 2.64890 -0.00176 0.00098 -0.00197 -0.00099 2.64791 R23 2.68530 0.00363 0.00079 -0.00303 -0.00223 2.68307 R24 2.67883 0.00484 -0.00077 0.00170 0.00094 2.67977 R25 2.06759 0.00001 -0.00003 0.00013 0.00009 2.06768 R26 2.08679 0.00006 -0.00002 0.00015 0.00012 2.08691 A1 2.07826 0.00039 0.00110 -0.00047 0.00064 2.07890 A2 2.01223 0.00044 0.00069 -0.00186 -0.00116 2.01107 A3 2.09121 -0.00069 -0.00067 0.00749 0.00671 2.09792 A4 2.12685 0.00021 0.00031 -0.00004 0.00029 2.12714 A5 2.04881 -0.00036 0.00014 -0.00051 -0.00043 2.04837 A6 2.07461 0.00017 -0.00016 -0.00048 -0.00061 2.07400 A7 2.07381 -0.00034 -0.00023 0.00035 0.00012 2.07393 A8 2.04884 0.00060 0.00063 -0.00223 -0.00158 2.04726 A9 2.12250 -0.00016 -0.00031 0.00213 0.00181 2.12431 A10 2.07809 0.00011 0.00063 -0.00100 -0.00035 2.07774 A11 2.11300 -0.00001 -0.00018 0.00074 0.00046 2.11346 A12 2.00469 -0.00013 0.00006 -0.00168 -0.00155 2.00314 A13 1.91425 0.00032 -0.00214 0.00402 0.00185 1.91611 A14 1.89355 0.00046 0.00098 -0.00436 -0.00327 1.89028 A15 1.95912 -0.00032 -0.00017 0.00016 -0.00019 1.95893 A16 1.84893 -0.00043 0.00067 -0.00378 -0.00315 1.84578 A17 1.93060 0.00030 0.00116 0.00245 0.00375 1.93435 A18 1.91377 -0.00034 -0.00046 0.00115 0.00069 1.91446 A19 1.80026 0.00220 0.00602 -0.02137 -0.01556 1.78470 A20 1.95450 0.00112 0.00063 0.00066 0.00112 1.95561 A21 1.88660 -0.00084 -0.00077 -0.00271 -0.00341 1.88319 A22 1.92632 -0.00005 -0.00064 0.00308 0.00248 1.92880 A23 1.91271 -0.00023 -0.00002 -0.00049 -0.00050 1.91221 A24 1.93452 -0.00030 0.00019 0.00030 0.00056 1.93508 A25 1.84535 0.00023 0.00058 -0.00105 -0.00049 1.84486 A26 2.21166 0.00388 -0.00180 0.00090 -0.00092 2.21073 A27 2.01248 0.00254 -0.00185 -0.00241 -0.00423 2.00825 A28 1.91350 -0.00742 -0.00001 -0.00336 -0.00343 1.91008 A29 1.76370 0.00468 0.00411 0.00768 0.01174 1.77544 A30 2.20719 0.00253 -0.00050 -0.00026 -0.00074 2.20645 A31 1.91821 -0.00671 0.00039 0.00260 0.00294 1.92115 A32 2.00807 0.00322 0.00023 0.00054 0.00078 2.00885 A33 1.83931 0.00313 0.00032 0.00279 0.00308 1.84239 A34 1.84078 0.00265 -0.00078 -0.00062 -0.00143 1.83935 A35 1.86343 0.00848 0.00040 -0.00067 -0.00028 1.86315 A36 1.91145 -0.00238 -0.00083 0.00198 0.00116 1.91261 A37 1.91948 -0.00144 0.00002 0.00255 0.00256 1.92204 A38 1.91676 -0.00255 0.00026 0.00013 0.00040 1.91716 A39 1.92291 -0.00196 0.00014 -0.00329 -0.00316 1.91975 A40 1.92872 0.00008 0.00002 -0.00067 -0.00064 1.92807 D1 -0.11558 -0.00017 0.00297 -0.00017 0.00281 -0.11277 D2 -2.98108 -0.00025 0.00183 0.00415 0.00598 -2.97509 D3 -2.76668 -0.00061 0.00020 -0.01126 -0.01110 -2.77779 D4 0.65101 -0.00069 -0.00093 -0.00695 -0.00793 0.64308 D5 2.91563 0.00002 -0.00348 0.01949 0.01603 2.93166 D6 -1.25890 -0.00013 -0.00363 0.01748 0.01384 -1.24506 D7 0.75148 -0.00036 -0.00370 0.01635 0.01266 0.76414 D8 -0.69873 0.00044 -0.00068 0.03043 0.02981 -0.66892 D9 1.40993 0.00028 -0.00083 0.02843 0.02762 1.43755 D10 -2.86288 0.00006 -0.00091 0.02730 0.02644 -2.83643 D11 2.88513 -0.00005 0.00120 -0.00533 -0.00412 2.88101 D12 0.03140 -0.00040 0.00093 -0.00664 -0.00574 0.02567 D13 0.01110 -0.00014 0.00002 -0.00122 -0.00119 0.00991 D14 -2.84262 -0.00048 -0.00025 -0.00253 -0.00281 -2.84543 D15 2.96516 0.00016 -0.00099 0.00068 -0.00024 2.96492 D16 -0.63574 0.00006 0.00031 -0.00456 -0.00420 -0.63994 D17 0.11997 -0.00017 -0.00129 -0.00032 -0.00159 0.11838 D18 2.80225 -0.00027 0.00001 -0.00557 -0.00555 2.79670 D19 2.68114 0.00032 -0.00209 0.03469 0.03266 2.71380 D20 -1.58999 0.00024 -0.00190 0.02994 0.02810 -1.56189 D21 0.52760 -0.00007 -0.00192 0.02851 0.02661 0.55422 D22 -0.90171 0.00028 -0.00070 0.02979 0.02912 -0.87258 D23 1.11035 0.00020 -0.00051 0.02504 0.02456 1.13491 D24 -3.05525 -0.00011 -0.00053 0.02361 0.02308 -3.03217 D25 -0.52445 0.00161 -0.00155 -0.02515 -0.02645 -0.55091 D26 -2.56475 0.00113 -0.00200 -0.01998 -0.02182 -2.58657 D27 1.64577 0.00162 -0.00247 -0.02044 -0.02279 1.62298 D28 0.11475 -0.00040 0.00193 -0.03798 -0.03606 0.07869 D29 -1.97870 0.00009 0.00250 -0.03467 -0.03217 -2.01087 D30 2.27431 0.00012 0.00169 -0.03327 -0.03160 2.24271 D31 -2.02959 -0.00081 0.00396 -0.04508 -0.04108 -2.07067 D32 2.16014 -0.00031 0.00454 -0.04177 -0.03718 2.12295 D33 0.12996 -0.00028 0.00373 -0.04037 -0.03662 0.09334 D34 2.22071 -0.00026 0.00274 -0.04259 -0.03985 2.18085 D35 0.12725 0.00023 0.00331 -0.03929 -0.03596 0.09129 D36 -1.90292 0.00027 0.00251 -0.03789 -0.03539 -1.93832 D37 -0.45364 0.00383 0.00801 0.03288 0.04098 -0.41266 D38 -1.24096 -0.00061 -0.00073 -0.01682 -0.01765 -1.25861 D39 2.51627 0.00384 0.00607 -0.00622 -0.00019 2.51609 D40 0.03981 0.00013 0.00389 -0.00160 0.00231 0.04212 D41 -2.50577 0.00129 0.00355 -0.00711 -0.00354 -2.50931 D42 2.59389 -0.00150 -0.00311 -0.01154 -0.01466 2.57922 D43 0.04830 -0.00034 -0.00346 -0.01705 -0.02051 0.02780 D44 2.41283 0.00074 -0.00310 0.00565 0.00254 2.41537 D45 -0.21498 0.00116 0.00309 0.01305 0.01614 -0.19884 D46 0.13911 -0.00063 0.00243 0.01335 0.01581 0.15493 D47 -2.48078 0.00014 0.00241 0.00893 0.01137 -2.46941 D48 0.29555 0.00117 -0.00136 -0.00441 -0.00579 0.28976 D49 2.36990 0.00168 -0.00127 -0.00356 -0.00485 2.36506 D50 -1.79054 -0.00068 -0.00177 -0.00148 -0.00325 -1.79379 D51 -0.26767 -0.00073 -0.00040 -0.00494 -0.00532 -0.27300 D52 -2.33857 -0.00139 0.00022 -0.00699 -0.00676 -2.34533 D53 1.81619 0.00148 -0.00007 -0.00409 -0.00416 1.81203 Item Value Threshold Converged? Maximum Force 0.004552 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.061430 0.001800 NO RMS Displacement 0.018769 0.001200 NO Predicted change in Energy=-1.270230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100598 -1.383965 -0.312885 2 1 0 0.184007 -2.452427 -0.113382 3 6 0 1.113826 -0.753154 -0.929287 4 1 0 2.055331 -1.251962 -1.142694 5 6 0 1.060116 0.711903 -0.987925 6 1 0 1.960852 1.259014 -1.252327 7 6 0 0.016636 1.314420 -0.394101 8 1 0 0.029577 2.397778 -0.273276 9 6 0 -1.370570 0.693624 -0.426030 10 1 0 -1.958611 1.055125 0.425745 11 1 0 -1.890049 1.056416 -1.322242 12 6 0 -1.319675 -0.858170 -0.442983 13 1 0 -1.731217 -1.229048 -1.390547 14 1 0 -1.959336 -1.279141 0.343807 15 6 0 0.422846 0.701778 1.679462 16 1 0 -0.360124 1.370801 2.017749 17 6 0 0.408390 -0.627319 1.729370 18 1 0 -0.404266 -1.248099 2.082923 19 8 0 1.729023 1.162088 1.890559 20 8 0 1.692570 -1.112011 2.011064 21 6 0 2.463247 0.032432 2.338528 22 1 0 3.426396 -0.007795 1.820903 23 1 0 2.613980 0.086140 3.431220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090124 0.000000 3 C 1.343319 2.101855 0.000000 4 H 2.127672 2.449991 1.086639 0.000000 5 C 2.401878 3.397849 1.467214 2.207074 0.000000 6 H 3.365774 4.269563 2.206950 2.515143 1.086537 7 C 2.700912 3.780999 2.401064 3.361991 1.343318 8 H 3.782617 4.855297 3.396221 4.263821 2.101168 9 C 2.548238 3.523081 2.918674 4.004462 2.494853 10 H 3.276443 4.145406 3.813903 4.888188 3.350967 11 H 3.307104 4.251474 3.528770 4.574590 2.988968 12 C 1.520053 2.216157 2.483837 3.469198 2.902671 13 H 2.130939 2.606892 2.921216 3.794720 3.423585 14 H 2.164615 2.485868 3.367752 4.281118 3.854200 15 C 2.902346 3.635979 3.065917 3.800878 2.742475 16 H 3.637699 4.410767 3.920297 4.764631 3.388998 17 C 2.199558 2.603287 2.753531 3.369176 3.098702 18 H 2.452191 2.572980 3.409249 4.056382 3.926338 19 O 3.740230 4.412207 3.463835 3.890339 2.989277 20 O 2.830030 2.930144 3.018176 3.177636 3.566595 21 C 3.823386 4.169091 3.621698 3.732957 3.673656 22 H 4.184235 4.497863 3.669753 3.494378 3.742562 23 H 4.743060 4.991322 4.687099 4.798260 4.725984 6 7 8 9 10 6 H 0.000000 7 C 2.125934 0.000000 8 H 2.446456 1.090152 0.000000 9 C 3.478621 1.520114 2.210856 0.000000 10 H 4.268452 2.154294 2.498848 1.096356 0.000000 11 H 3.856860 2.136225 2.566036 1.097575 1.749332 12 C 3.987401 2.551130 3.528524 1.552722 2.196275 13 H 4.454316 3.243012 4.183606 2.181062 2.927127 14 H 4.935356 3.342982 4.225671 2.197976 2.335703 15 C 3.357284 2.200000 2.616154 2.765774 2.714406 16 H 4.011586 2.441751 2.540737 2.729766 2.278001 17 C 3.854725 2.903954 3.647643 3.091171 3.183198 18 H 4.796174 3.588775 4.362604 3.316455 3.235284 19 O 3.152915 2.859222 3.016162 3.897887 3.969354 20 O 4.042704 3.805409 4.505816 4.310751 4.532200 21 C 3.827681 3.885442 4.282422 4.772642 4.925188 22 H 3.632818 4.275624 4.659480 5.343368 5.663441 23 H 4.872148 4.784136 5.074062 5.578894 5.557014 11 12 13 14 15 11 H 0.000000 12 C 2.182673 0.000000 13 H 2.291995 1.097631 0.000000 14 H 2.869729 1.097916 1.750008 0.000000 15 C 3.805979 3.158258 4.218179 3.373842 0.000000 16 H 3.687146 3.456046 4.500621 3.518771 1.084008 17 C 4.174940 2.785430 3.830650 2.819714 1.330112 18 H 4.371897 2.714814 3.718353 2.333180 2.156134 19 O 4.840552 4.338367 5.334459 4.685726 1.400909 20 O 5.352397 3.893636 4.827729 4.017971 2.238747 21 C 5.779357 4.779171 5.752465 5.025771 2.246248 22 H 6.267096 5.326679 6.197244 5.727498 3.089467 23 H 6.619903 5.601323 6.622680 5.684306 2.872061 16 17 18 19 20 16 H 0.000000 17 C 2.160152 0.000000 18 H 2.620082 1.082025 0.000000 19 O 2.103396 2.229804 3.224427 0.000000 20 O 3.221483 1.401212 2.102476 2.277581 0.000000 21 C 3.140949 2.242494 3.150830 1.419818 1.418071 22 H 4.034478 3.082295 4.034969 2.062657 2.064366 23 H 3.534622 2.875751 3.564816 2.077125 2.073983 21 22 23 21 C 0.000000 22 H 1.094170 0.000000 23 H 1.104347 1.806091 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 1.015282 -1.341032 0.338480 2 1 0 0.835314 -2.415580 0.302024 3 6 0 0.753475 -0.672674 1.473935 4 1 0 0.271811 -1.150249 2.322880 5 6 0 0.802493 0.792746 1.420483 6 1 0 0.364121 1.361690 2.235772 7 6 0 1.075832 1.357121 0.232514 8 1 0 0.956666 2.434731 0.118553 9 6 0 2.065225 0.720397 -0.729998 10 1 0 1.843282 1.039305 -1.755197 11 1 0 3.065466 1.112721 -0.505782 12 6 0 2.074838 -0.828637 -0.623473 13 1 0 3.053453 -1.165835 -0.258229 14 1 0 1.951833 -1.289498 -1.612359 15 6 0 -0.696325 0.665735 -0.872677 16 1 0 -0.417831 1.310313 -1.698530 17 6 0 -0.694987 -0.664367 -0.867820 18 1 0 -0.380350 -1.309417 -1.677569 19 8 0 -1.756803 1.133778 -0.085997 20 8 0 -1.771957 -1.143623 -0.110295 21 6 0 -2.563168 -0.003685 0.182027 22 1 0 -2.848332 -0.010421 1.238362 23 1 0 -3.461345 0.007371 -0.460420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9953624 1.0347448 0.9547004 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 656.4514754613 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= 9.80D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007805 -0.000658 -0.001026 Ang= -0.91 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) = -500.481653159 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0087 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 -0.030183805 -0.021716384 0.013198419 2 1 -0.000142141 -0.000007094 -0.000141512 3 6 0.028293172 0.053971109 -0.019835645 4 1 -0.000087824 -0.000023412 -0.000038326 5 6 0.032084009 -0.053408041 -0.015998552 6 1 -0.000107358 0.000021708 -0.000016043 7 6 -0.031280765 0.020200307 0.011991383 8 1 -0.000026354 0.000161420 -0.000003117 9 6 0.000665605 -0.000213081 0.000008287 10 1 -0.001084875 0.000797922 0.000461717 11 1 0.000054101 0.000022979 -0.000021157 12 6 0.000073859 0.000242824 0.000310235 13 1 0.000080754 -0.000107310 -0.000106715 14 1 0.000419046 -0.000130164 -0.000050388 15 6 0.002249250 0.061107350 0.004165258 16 1 0.000036897 -0.000912210 -0.000777261 17 6 -0.000160056 -0.060693280 0.007193198 18 1 -0.000234536 -0.000077565 0.000380075 19 8 0.000169513 0.000313082 -0.000072961 20 8 -0.000355289 -0.000375140 -0.000609462 21 6 -0.000533808 0.000810162 -0.000030298 22 1 -0.000010866 -0.000055666 -0.000044586 23 1 0.000081472 0.000070484 0.000037451 ------------------------------------------------------------------- Cartesian Forces: Max 0.061107350 RMS 0.016519691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.056834072 RMS 0.008202118 Search for a local minimum. Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.42D-04 DEPred=-1.27D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 4.0363D+00 4.9237D-01 Trust test= 1.12D+00 RLast= 1.64D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00158 0.01494 0.01531 0.01578 0.01737 Eigenvalues --- 0.02053 0.02246 0.02341 0.02603 0.02849 Eigenvalues --- 0.03463 0.03522 0.04241 0.05203 0.05326 Eigenvalues --- 0.05818 0.06777 0.07743 0.08447 0.09436 Eigenvalues --- 0.09583 0.10024 0.11642 0.11995 0.12561 Eigenvalues --- 0.13901 0.14149 0.14574 0.15310 0.15540 Eigenvalues --- 0.16279 0.18558 0.20053 0.22536 0.23586 Eigenvalues --- 0.25354 0.27785 0.30278 0.31113 0.33045 Eigenvalues --- 0.33251 0.33446 0.34047 0.34084 0.34425 Eigenvalues --- 0.34835 0.35069 0.35073 0.35096 0.35291 Eigenvalues --- 0.36449 0.38687 0.39346 0.44742 0.47300 Eigenvalues --- 0.66530 1.559621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.77120595D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.14553 -0.14553 Iteration 1 RMS(Cart)= 0.01752367 RMS(Int)= 0.00023070 Iteration 2 RMS(Cart)= 0.00056248 RMS(Int)= 0.00005288 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00005288 Iteration 1 RMS(Cart)= 0.00003133 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 -0.00003 0.00002 0.00003 0.00004 2.06008 R2 2.53850 0.03941 0.00000 0.00000 0.00000 2.53850 R3 2.87248 -0.00004 0.00050 0.00020 0.00067 2.87316 R4 4.15656 0.00483 0.00000 0.00000 0.00000 4.15656 R5 2.05345 -0.00006 0.00003 -0.00004 -0.00001 2.05344 R6 2.77263 -0.03499 0.00000 0.00000 0.00000 2.77263 R7 2.05326 -0.00007 -0.00004 -0.00027 -0.00030 2.05296 R8 2.53850 0.04006 0.00000 0.00000 0.00000 2.53850 R9 2.06009 0.00016 -0.00003 0.00035 0.00032 2.06041 R10 2.87260 0.00075 -0.00052 0.00104 0.00052 2.87312 R11 4.15740 0.00609 0.00000 0.00000 0.00000 4.15740 R12 2.07181 0.00159 -0.00057 0.00237 0.00176 2.07357 R13 2.07412 0.00000 0.00002 0.00021 0.00023 2.07435 R14 2.93422 0.00106 -0.00033 0.00204 0.00168 2.93590 R15 4.30480 -0.00035 0.00550 0.05077 0.05620 4.36100 R16 2.07422 0.00010 0.00005 0.00042 0.00047 2.07470 R17 2.07476 -0.00023 -0.00006 -0.00055 -0.00061 2.07415 R18 2.04848 -0.00138 0.00031 -0.00116 -0.00088 2.04760 R19 2.51355 0.05683 0.00000 0.00000 0.00000 2.51355 R20 2.64733 -0.00209 0.00052 0.00195 0.00247 2.64981 R21 2.04473 0.00035 0.00002 0.00100 0.00102 2.04575 R22 2.64791 -0.00223 -0.00014 -0.00211 -0.00225 2.64566 R23 2.68307 0.00380 -0.00033 -0.00300 -0.00333 2.67974 R24 2.67977 0.00498 0.00014 0.00250 0.00263 2.68240 R25 2.06768 0.00001 0.00001 0.00008 0.00009 2.06778 R26 2.08691 0.00005 0.00002 0.00026 0.00028 2.08719 A1 2.07890 0.00045 0.00009 0.00069 0.00083 2.07974 A2 2.01107 0.00035 -0.00017 -0.00173 -0.00185 2.00922 A3 2.09792 -0.00086 0.00098 0.00052 0.00138 2.09930 A4 2.12714 -0.00017 0.00004 -0.00145 -0.00138 2.12576 A5 2.04837 0.00015 -0.00006 0.00174 0.00163 2.05001 A6 2.07400 0.00005 -0.00009 -0.00009 -0.00015 2.07385 A7 2.07393 -0.00025 0.00002 0.00004 0.00006 2.07399 A8 2.04726 0.00071 -0.00023 0.00133 0.00108 2.04834 A9 2.12431 -0.00034 0.00026 -0.00001 0.00026 2.12457 A10 2.07774 0.00025 -0.00005 0.00096 0.00094 2.07868 A11 2.11346 -0.00068 0.00007 -0.00536 -0.00541 2.10805 A12 2.00314 0.00033 -0.00023 0.00155 0.00137 2.00452 A13 1.91611 0.00030 0.00027 0.00599 0.00623 1.92234 A14 1.89028 0.00026 -0.00048 -0.00425 -0.00459 1.88569 A15 1.95893 -0.00037 -0.00003 0.00065 0.00041 1.95934 A16 1.84578 -0.00065 -0.00046 -0.00283 -0.00332 1.84246 A17 1.93435 0.00080 0.00055 0.00121 0.00190 1.93625 A18 1.91446 -0.00036 0.00010 -0.00114 -0.00106 1.91340 A19 1.78470 0.00164 -0.00226 -0.01955 -0.02202 1.76269 A20 1.95561 0.00117 0.00016 0.00215 0.00214 1.95775 A21 1.88319 -0.00073 -0.00050 -0.00063 -0.00108 1.88211 A22 1.92880 -0.00034 0.00036 -0.00406 -0.00363 1.92517 A23 1.91221 -0.00028 -0.00007 0.00053 0.00050 1.91271 A24 1.93508 -0.00009 0.00008 0.00201 0.00215 1.93723 A25 1.84486 0.00019 -0.00007 -0.00019 -0.00029 1.84457 A26 2.21073 0.00204 -0.00013 0.00006 -0.00011 2.21062 A27 2.00825 0.00344 -0.00062 -0.00290 -0.00351 2.00474 A28 1.91008 -0.00611 -0.00050 0.00140 0.00089 1.91096 A29 1.77544 0.00037 0.00171 0.00430 0.00594 1.78138 A30 2.20645 0.00277 -0.00011 -0.00185 -0.00196 2.20449 A31 1.92115 -0.00767 0.00043 -0.00084 -0.00042 1.92073 A32 2.00885 0.00374 0.00011 0.00032 0.00043 2.00928 A33 1.84239 0.00229 0.00045 -0.00180 -0.00136 1.84104 A34 1.83935 0.00287 -0.00021 -0.00048 -0.00070 1.83865 A35 1.86315 0.00876 -0.00004 0.00104 0.00099 1.86415 A36 1.91261 -0.00245 0.00017 0.00012 0.00029 1.91290 A37 1.92204 -0.00189 0.00037 0.00117 0.00155 1.92359 A38 1.91716 -0.00266 0.00006 -0.00178 -0.00172 1.91544 A39 1.91975 -0.00165 -0.00046 0.00010 -0.00036 1.91938 A40 1.92807 0.00012 -0.00009 -0.00061 -0.00070 1.92737 D1 -0.11277 -0.00018 0.00041 -0.00103 -0.00062 -0.11340 D2 -2.97509 -0.00031 0.00087 -0.00188 -0.00103 -2.97612 D3 -2.77779 -0.00015 -0.00162 0.00066 -0.00098 -2.77877 D4 0.64308 -0.00028 -0.00115 -0.00019 -0.00138 0.64169 D5 2.93166 0.00019 0.00233 0.02277 0.02511 2.95677 D6 -1.24506 0.00008 0.00201 0.02434 0.02633 -1.21873 D7 0.76414 -0.00029 0.00184 0.02161 0.02346 0.78760 D8 -0.66892 0.00020 0.00434 0.02174 0.02611 -0.64281 D9 1.43755 0.00009 0.00402 0.02332 0.02733 1.46488 D10 -2.83643 -0.00027 0.00385 0.02058 0.02446 -2.81197 D11 2.88101 0.00002 -0.00060 -0.00418 -0.00476 2.87625 D12 0.02567 -0.00033 -0.00083 -0.00922 -0.01007 0.01560 D13 0.00991 -0.00006 -0.00017 -0.00477 -0.00494 0.00498 D14 -2.84543 -0.00041 -0.00041 -0.00980 -0.01024 -2.85567 D15 2.96492 0.00036 -0.00003 0.00465 0.00466 2.96958 D16 -0.63994 0.00020 -0.00061 -0.00192 -0.00248 -0.64242 D17 0.11838 -0.00002 -0.00023 -0.00056 -0.00078 0.11760 D18 2.79670 -0.00018 -0.00081 -0.00713 -0.00792 2.78877 D19 2.71380 0.00071 0.00475 0.02909 0.03387 2.74767 D20 -1.56189 0.00024 0.00409 0.02657 0.03069 -1.53120 D21 0.55422 -0.00027 0.00387 0.02267 0.02652 0.58074 D22 -0.87258 0.00055 0.00424 0.02273 0.02700 -0.84558 D23 1.13491 0.00008 0.00357 0.02022 0.02382 1.15874 D24 -3.03217 -0.00044 0.00336 0.01632 0.01965 -3.01251 D25 -0.55091 0.00067 -0.00385 -0.02387 -0.02747 -0.57838 D26 -2.58657 0.00057 -0.00318 -0.02032 -0.02335 -2.60992 D27 1.62298 0.00097 -0.00332 -0.01793 -0.02114 1.60184 D28 0.07869 -0.00020 -0.00525 -0.03000 -0.03529 0.04340 D29 -2.01087 0.00015 -0.00468 -0.03095 -0.03565 -2.04652 D30 2.24271 0.00014 -0.00460 -0.03222 -0.03686 2.20585 D31 -2.07067 -0.00091 -0.00598 -0.03915 -0.04512 -2.11579 D32 2.12295 -0.00056 -0.00541 -0.04010 -0.04547 2.07748 D33 0.09334 -0.00057 -0.00533 -0.04137 -0.04668 0.04666 D34 2.18085 -0.00037 -0.00580 -0.03572 -0.04154 2.13931 D35 0.09129 -0.00001 -0.00523 -0.03667 -0.04189 0.04940 D36 -1.93832 -0.00003 -0.00515 -0.03794 -0.04311 -1.98142 D37 -0.41266 -0.00047 0.00596 0.03441 0.04047 -0.37219 D38 -1.25861 -0.00256 -0.00257 -0.02169 -0.02433 -1.28294 D39 2.51609 0.00064 -0.00003 -0.01938 -0.01946 2.49663 D40 0.04212 -0.00088 0.00034 -0.00350 -0.00315 0.03897 D41 -2.50931 0.00056 -0.00051 0.00065 0.00015 -2.50916 D42 2.57922 -0.00128 -0.00213 -0.00695 -0.00909 2.57013 D43 0.02780 0.00016 -0.00298 -0.00280 -0.00580 0.02200 D44 2.41537 0.00042 0.00037 -0.00131 -0.00096 2.41440 D45 -0.19884 0.00082 0.00235 0.00078 0.00313 -0.19571 D46 0.15493 -0.00105 0.00230 0.00338 0.00569 0.16061 D47 -2.46941 0.00000 0.00165 0.00777 0.00943 -2.45998 D48 0.28976 0.00103 -0.00084 0.00124 0.00039 0.29015 D49 2.36506 0.00155 -0.00071 -0.00022 -0.00093 2.36412 D50 -1.79379 -0.00111 -0.00047 -0.00014 -0.00062 -1.79441 D51 -0.27300 -0.00075 -0.00077 -0.00326 -0.00404 -0.27703 D52 -2.34533 -0.00143 -0.00098 -0.00304 -0.00403 -2.34936 D53 1.81203 0.00122 -0.00061 -0.00119 -0.00180 1.81024 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.058914 0.001800 NO RMS Displacement 0.017777 0.001200 NO Predicted change in Energy=-4.926867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096214 -1.387018 -0.318290 2 1 0 0.174685 -2.457723 -0.128944 3 6 0 1.107938 -0.755823 -0.936766 4 1 0 2.044764 -1.258647 -1.161027 5 6 0 1.062954 0.709947 -0.983790 6 1 0 1.966161 1.253650 -1.246133 7 6 0 0.021880 1.315096 -0.388424 8 1 0 0.038928 2.398038 -0.262951 9 6 0 -1.367354 0.699185 -0.436033 10 1 0 -1.976812 1.076943 0.394569 11 1 0 -1.864044 1.050891 -1.349568 12 6 0 -1.323169 -0.853790 -0.430802 13 1 0 -1.753459 -1.237444 -1.365149 14 1 0 -1.948365 -1.262283 0.373546 15 6 0 0.417825 0.693544 1.684473 16 1 0 -0.371239 1.351179 2.029379 17 6 0 0.417536 -0.635982 1.723952 18 1 0 -0.388319 -1.266614 2.077288 19 8 0 1.718912 1.167844 1.904536 20 8 0 1.706390 -1.108272 1.999371 21 6 0 2.463035 0.042789 2.342048 22 1 0 3.427931 0.017863 1.826614 23 1 0 2.611153 0.085056 3.435750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090147 0.000000 3 C 1.343319 2.102380 0.000000 4 H 2.126859 2.449525 1.086632 0.000000 5 C 2.403068 3.399106 1.467214 2.206972 0.000000 6 H 3.366113 4.269869 2.206860 2.514967 1.086379 7 C 2.704046 3.784818 2.401855 3.363500 1.343318 8 H 3.785894 4.859507 3.397594 4.266294 2.101878 9 C 2.551105 3.526791 2.914593 4.000159 2.491295 10 H 3.297986 4.170956 3.827162 4.903870 3.357788 11 H 3.293864 4.237536 3.502470 4.544039 2.969403 12 C 1.520408 2.215241 2.485132 3.469887 2.905969 13 H 2.130628 2.595193 2.933098 3.803763 3.445279 14 H 2.162060 2.487753 3.363690 4.277851 3.847090 15 C 2.905724 3.643910 3.073730 3.815082 2.745194 16 H 3.637002 4.411816 3.927523 4.777756 3.398128 17 C 2.199558 2.609777 2.751443 3.370265 3.091918 18 H 2.447052 2.569664 3.403559 4.050511 3.922141 19 O 3.755186 4.434457 3.485223 3.923228 2.997062 20 O 2.835828 2.949044 3.017162 3.182016 3.552349 21 C 3.837133 4.194628 3.636577 3.760349 3.669677 22 H 4.204122 4.531704 3.690152 3.531095 3.737709 23 H 4.752341 5.010903 4.699536 4.822520 4.724378 6 7 8 9 10 6 H 0.000000 7 C 2.125952 0.000000 8 H 2.447549 1.090320 0.000000 9 C 3.475056 1.520389 2.212169 0.000000 10 H 4.274362 2.159761 2.498167 1.097288 0.000000 11 H 3.836962 2.133145 2.572323 1.097699 1.747973 12 C 3.990709 2.552453 3.529570 1.553611 2.199139 13 H 4.478313 3.259030 4.200502 2.182398 2.915970 14 H 4.927149 3.332469 4.213362 2.200080 2.339494 15 C 3.361475 2.200000 2.615592 2.771902 2.746841 16 H 4.025162 2.449819 2.553219 2.737809 2.307742 17 C 3.845823 2.902651 3.646424 3.103875 3.230213 18 H 4.789617 3.593498 4.369089 3.337612 3.293496 19 O 3.161520 2.856443 3.005615 3.901659 3.993324 20 O 4.022368 3.796295 4.493633 4.318101 4.573460 21 C 3.819438 3.877303 4.267261 4.777077 4.957257 22 H 3.620181 4.265019 4.638626 5.345888 5.690663 23 H 4.868435 4.779293 5.064249 5.585372 5.593036 11 12 13 14 15 11 H 0.000000 12 C 2.182769 0.000000 13 H 2.291058 1.097882 0.000000 14 H 2.885655 1.097594 1.749761 0.000000 15 C 3.813138 3.146377 4.212289 3.338060 0.000000 16 H 3.706200 3.438102 4.487128 3.472650 1.083543 17 C 4.183021 2.778571 3.823286 2.795235 1.330112 18 H 4.392258 2.708299 3.703353 2.310086 2.155549 19 O 4.841533 4.335327 5.341686 4.658151 1.402218 20 O 5.350268 3.892137 4.827756 4.003032 2.237432 21 C 5.776496 4.777854 5.758569 5.003865 2.244720 22 H 6.257816 5.331853 6.213690 5.714433 3.088281 23 H 6.622650 5.595583 6.621743 5.655231 2.871919 16 17 18 19 20 16 H 0.000000 17 C 2.159690 0.000000 18 H 2.618287 1.082564 0.000000 19 O 2.101887 2.231586 3.224415 0.000000 20 O 3.219681 1.400021 2.102130 2.278125 0.000000 21 C 3.137317 2.242061 3.148786 1.418057 1.419464 22 H 4.031443 3.082293 4.034412 2.061376 2.064395 23 H 3.532083 2.874388 3.559392 2.076810 2.075046 21 22 23 21 C 0.000000 22 H 1.094220 0.000000 23 H 1.104496 1.805813 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 1.026450 -1.345928 0.321991 2 1 0 0.859973 -2.422310 0.276095 3 6 0 0.766389 -0.691580 1.465977 4 1 0 0.297786 -1.184266 2.313585 5 6 0 0.797241 0.774833 1.428597 6 1 0 0.354970 1.329284 2.251518 7 6 0 1.065395 1.356824 0.247969 8 1 0 0.937248 2.434866 0.146966 9 6 0 2.068299 0.739711 -0.713768 10 1 0 1.874462 1.087377 -1.736313 11 1 0 3.064925 1.121376 -0.456839 12 6 0 2.070398 -0.812424 -0.646093 13 1 0 3.053712 -1.164820 -0.308076 14 1 0 1.924792 -1.249683 -1.642244 15 6 0 -0.698148 0.665506 -0.870957 16 1 0 -0.422280 1.309117 -1.697836 17 6 0 -0.695609 -0.664589 -0.864746 18 1 0 -0.384273 -1.308813 -1.677145 19 8 0 -1.762524 1.134978 -0.088070 20 8 0 -1.769717 -1.143073 -0.104877 21 6 0 -2.565129 -0.002695 0.181021 22 1 0 -2.852593 -0.007720 1.236794 23 1 0 -3.462507 0.002405 -0.462872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9943117 1.0338592 0.9534587 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 656.2499149056 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= 9.81D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005140 -0.000485 -0.001258 Ang= -0.61 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) = -500.481715783 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0087 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 -0.030513796 -0.020674337 0.013244316 2 1 -0.000044127 0.000045361 0.000036946 3 6 0.028780783 0.054013930 -0.019639185 4 1 -0.000012618 0.000030505 0.000009038 5 6 0.031859887 -0.053521953 -0.016470772 6 1 0.000042457 0.000022751 0.000004871 7 6 -0.031505951 0.020073052 0.012558663 8 1 -0.000003559 -0.000024838 0.000012787 9 6 0.000151833 -0.000173533 -0.000005281 10 1 -0.000175661 0.000417282 0.000357062 11 1 0.000046308 -0.000111893 -0.000078890 12 6 0.000231024 0.000022841 -0.000084196 13 1 -0.000036091 0.000074105 0.000066252 14 1 0.000043786 -0.000049846 0.000092744 15 6 0.001918069 0.061558514 0.004212530 16 1 -0.000422620 -0.000779740 -0.000964576 17 6 -0.000174471 -0.061142368 0.007243567 18 1 -0.000023995 0.000098537 0.000280686 19 8 -0.000645510 0.000224839 -0.000349272 20 8 0.000312286 0.000075338 -0.000486696 21 6 0.000213691 -0.000157877 -0.000034397 22 1 0.000011915 -0.000089529 0.000004286 23 1 -0.000053638 0.000068858 -0.000010481 ------------------------------------------------------------------- Cartesian Forces: Max 0.061558514 RMS 0.016583022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057154545 RMS 0.008240278 Search for a local minimum. Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -6.26D-05 DEPred=-4.93D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 4.0363D+00 5.4299D-01 Trust test= 1.27D+00 RLast= 1.81D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.01501 0.01546 0.01587 0.01743 Eigenvalues --- 0.02042 0.02105 0.02286 0.02588 0.02966 Eigenvalues --- 0.03483 0.03547 0.04282 0.05013 0.05371 Eigenvalues --- 0.05866 0.06773 0.07735 0.08656 0.09516 Eigenvalues --- 0.09706 0.10077 0.11659 0.12101 0.12632 Eigenvalues --- 0.13751 0.14167 0.14566 0.15313 0.15544 Eigenvalues --- 0.16003 0.18581 0.20213 0.22610 0.23657 Eigenvalues --- 0.24997 0.27727 0.30244 0.31127 0.33245 Eigenvalues --- 0.33252 0.33444 0.34031 0.34127 0.34425 Eigenvalues --- 0.34655 0.35072 0.35095 0.35113 0.35186 Eigenvalues --- 0.36404 0.38707 0.39515 0.46530 0.47462 Eigenvalues --- 0.65775 1.578731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.67683577D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.35480 -0.34910 -0.00571 Iteration 1 RMS(Cart)= 0.01298979 RMS(Int)= 0.00011684 Iteration 2 RMS(Cart)= 0.00022038 RMS(Int)= 0.00004137 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004137 Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 -0.00004 0.00002 -0.00008 -0.00006 2.06002 R2 2.53850 0.03956 0.00000 0.00000 0.00000 2.53850 R3 2.87316 -0.00002 0.00026 0.00078 0.00102 2.87417 R4 4.15656 0.00464 0.00000 0.00000 0.00000 4.15656 R5 2.05344 -0.00003 0.00000 -0.00010 -0.00011 2.05333 R6 2.77263 -0.03544 0.00000 0.00000 0.00000 2.77263 R7 2.05296 0.00005 -0.00011 0.00009 -0.00002 2.05294 R8 2.53850 0.04004 0.00000 0.00000 0.00000 2.53850 R9 2.06041 -0.00002 0.00011 -0.00014 -0.00002 2.06038 R10 2.87312 0.00056 0.00016 -0.00029 -0.00013 2.87298 R11 4.15740 0.00593 0.00000 0.00000 0.00000 4.15740 R12 2.07357 0.00083 0.00060 -0.00079 -0.00021 2.07336 R13 2.07435 0.00001 0.00008 0.00022 0.00030 2.07466 R14 2.93590 0.00035 0.00058 -0.00140 -0.00085 2.93505 R15 4.36100 -0.00044 0.02016 0.00768 0.02778 4.38878 R16 2.07470 -0.00007 0.00017 -0.00018 -0.00001 2.07468 R17 2.07415 0.00006 -0.00022 0.00022 0.00000 2.07415 R18 2.04760 -0.00089 -0.00030 -0.00076 -0.00108 2.04652 R19 2.51355 0.05715 0.00000 0.00000 0.00000 2.51355 R20 2.64981 -0.00237 0.00090 0.00001 0.00091 2.65071 R21 2.04575 0.00005 0.00036 0.00003 0.00039 2.04614 R22 2.64566 -0.00164 -0.00080 0.00020 -0.00060 2.64506 R23 2.67974 0.00455 -0.00119 -0.00020 -0.00139 2.67834 R24 2.68240 0.00443 0.00094 0.00054 0.00148 2.68388 R25 2.06778 0.00001 0.00003 0.00004 0.00007 2.06785 R26 2.08719 -0.00001 0.00010 -0.00004 0.00006 2.08726 A1 2.07974 0.00010 0.00030 0.00032 0.00066 2.08040 A2 2.00922 0.00007 -0.00066 -0.00083 -0.00145 2.00777 A3 2.09930 -0.00014 0.00053 0.00107 0.00151 2.10081 A4 2.12576 0.00006 -0.00049 0.00011 -0.00037 2.12539 A5 2.05001 -0.00013 0.00058 -0.00092 -0.00039 2.04962 A6 2.07385 0.00008 -0.00006 -0.00015 -0.00018 2.07366 A7 2.07399 -0.00012 0.00002 0.00028 0.00032 2.07431 A8 2.04834 0.00033 0.00038 0.00002 0.00037 2.04871 A9 2.12457 -0.00014 0.00010 0.00036 0.00046 2.12503 A10 2.07868 0.00002 0.00033 -0.00014 0.00022 2.07890 A11 2.10805 -0.00031 -0.00192 -0.00120 -0.00322 2.10483 A12 2.00452 0.00022 0.00048 0.00041 0.00094 2.00546 A13 1.92234 -0.00029 0.00222 -0.00005 0.00216 1.92450 A14 1.88569 0.00030 -0.00165 0.00016 -0.00139 1.88430 A15 1.95934 -0.00012 0.00015 -0.00007 -0.00009 1.95925 A16 1.84246 -0.00044 -0.00120 0.00056 -0.00066 1.84180 A17 1.93625 0.00095 0.00070 -0.00071 0.00009 1.93634 A18 1.91340 -0.00044 -0.00037 0.00017 -0.00020 1.91320 A19 1.76269 0.00125 -0.00790 -0.00636 -0.01443 1.74826 A20 1.95775 0.00054 0.00076 0.00004 0.00065 1.95840 A21 1.88211 -0.00031 -0.00040 0.00041 0.00005 1.88216 A22 1.92517 -0.00004 -0.00127 -0.00008 -0.00130 1.92387 A23 1.91271 -0.00020 0.00017 -0.00019 0.00002 1.91273 A24 1.93723 -0.00011 0.00077 0.00000 0.00082 1.93805 A25 1.84457 0.00009 -0.00010 -0.00019 -0.00032 1.84426 A26 2.21062 0.00160 -0.00004 -0.00088 -0.00095 2.20968 A27 2.00474 0.00412 -0.00127 0.00385 0.00258 2.00733 A28 1.91096 -0.00647 0.00030 0.00055 0.00084 1.91180 A29 1.78138 0.00052 0.00218 0.00834 0.01046 1.79184 A30 2.20449 0.00274 -0.00070 -0.00031 -0.00101 2.20349 A31 1.92073 -0.00762 -0.00013 -0.00075 -0.00088 1.91985 A32 2.00928 0.00376 0.00016 0.00192 0.00207 2.01135 A33 1.84104 0.00276 -0.00046 0.00016 -0.00031 1.84073 A34 1.83865 0.00307 -0.00026 0.00015 -0.00012 1.83853 A35 1.86415 0.00844 0.00035 -0.00050 -0.00016 1.86399 A36 1.91290 -0.00226 0.00011 0.00177 0.00189 1.91479 A37 1.92359 -0.00191 0.00056 -0.00017 0.00040 1.92399 A38 1.91544 -0.00251 -0.00061 -0.00071 -0.00132 1.91412 A39 1.91938 -0.00170 -0.00015 -0.00060 -0.00075 1.91864 A40 1.92737 0.00016 -0.00025 0.00019 -0.00007 1.92730 D1 -0.11340 -0.00006 -0.00021 0.00028 0.00007 -0.11332 D2 -2.97612 -0.00008 -0.00033 0.00422 0.00387 -2.97225 D3 -2.77877 -0.00016 -0.00041 -0.00082 -0.00125 -2.78002 D4 0.64169 -0.00018 -0.00054 0.00311 0.00254 0.64424 D5 2.95677 0.00006 0.00900 0.00669 0.01570 2.97247 D6 -1.21873 -0.00007 0.00942 0.00676 0.01616 -1.20257 D7 0.78760 -0.00016 0.00840 0.00672 0.01513 0.80273 D8 -0.64281 0.00016 0.00943 0.00803 0.01748 -0.62532 D9 1.46488 0.00003 0.00985 0.00809 0.01794 1.48282 D10 -2.81197 -0.00006 0.00883 0.00806 0.01691 -2.79506 D11 2.87625 0.00004 -0.00171 -0.00458 -0.00627 2.86998 D12 0.01560 -0.00019 -0.00360 -0.00713 -0.01074 0.00487 D13 0.00498 0.00002 -0.00176 -0.00081 -0.00256 0.00242 D14 -2.85567 -0.00021 -0.00365 -0.00336 -0.00703 -2.86270 D15 2.96958 0.00034 0.00165 0.00222 0.00391 2.97349 D16 -0.64242 0.00023 -0.00090 0.00012 -0.00074 -0.64316 D17 0.11760 0.00008 -0.00029 -0.00039 -0.00067 0.11693 D18 2.78877 -0.00002 -0.00284 -0.00249 -0.00532 2.78346 D19 2.74767 0.00076 0.01220 0.01003 0.02224 2.76991 D20 -1.53120 0.00025 0.01105 0.01076 0.02183 -1.50937 D21 0.58074 -0.00017 0.00956 0.01104 0.02059 0.60132 D22 -0.84558 0.00062 0.00975 0.00789 0.01766 -0.82792 D23 1.15874 0.00011 0.00859 0.00862 0.01724 1.17598 D24 -3.01251 -0.00031 0.00710 0.00891 0.01600 -2.99652 D25 -0.57838 0.00047 -0.00990 -0.00783 -0.01755 -0.59593 D26 -2.60992 0.00050 -0.00841 -0.00831 -0.01662 -2.62654 D27 1.60184 0.00078 -0.00763 -0.00847 -0.01604 1.58580 D28 0.04340 -0.00025 -0.01273 -0.01405 -0.02681 0.01658 D29 -2.04652 -0.00007 -0.01283 -0.01447 -0.02731 -2.07382 D30 2.20585 0.00001 -0.01326 -0.01413 -0.02741 2.17843 D31 -2.11579 -0.00049 -0.01624 -0.01340 -0.02963 -2.14542 D32 2.07748 -0.00031 -0.01634 -0.01382 -0.03013 2.04736 D33 0.04666 -0.00023 -0.01677 -0.01347 -0.03023 0.01643 D34 2.13931 -0.00025 -0.01497 -0.01378 -0.02876 2.11055 D35 0.04940 -0.00007 -0.01507 -0.01419 -0.02925 0.02015 D36 -1.98142 0.00001 -0.01550 -0.01385 -0.02936 -2.01078 D37 -0.37219 -0.00199 0.01459 0.01204 0.02671 -0.34548 D38 -1.28294 -0.00335 -0.00873 -0.00515 -0.01393 -1.29687 D39 2.49663 0.00016 -0.00690 -0.01200 -0.01893 2.47770 D40 0.03897 -0.00091 -0.00110 -0.01032 -0.01141 0.02755 D41 -2.50916 0.00040 0.00003 -0.01251 -0.01246 -2.52163 D42 2.57013 -0.00128 -0.00331 -0.00275 -0.00606 2.56407 D43 0.02200 0.00003 -0.00217 -0.00493 -0.00711 0.01489 D44 2.41440 0.00028 -0.00033 0.00787 0.00754 2.42195 D45 -0.19571 0.00102 0.00120 0.00294 0.00415 -0.19156 D46 0.16061 -0.00098 0.00211 0.00480 0.00691 0.16752 D47 -2.45998 -0.00002 0.00341 0.00359 0.00700 -2.45299 D48 0.29015 0.00088 0.00010 -0.00004 0.00006 0.29020 D49 2.36412 0.00150 -0.00036 -0.00022 -0.00058 2.36354 D50 -1.79441 -0.00102 -0.00024 0.00107 0.00083 -1.79358 D51 -0.27703 -0.00065 -0.00146 -0.00283 -0.00429 -0.28132 D52 -2.34936 -0.00145 -0.00147 -0.00427 -0.00574 -2.35509 D53 1.81024 0.00109 -0.00066 -0.00365 -0.00432 1.80592 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.046037 0.001800 NO RMS Displacement 0.013053 0.001200 NO Predicted change in Energy=-2.223692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092767 -1.387424 -0.320697 2 1 0 0.167645 -2.459053 -0.135358 3 6 0 1.104148 -0.757410 -0.940936 4 1 0 2.038093 -1.262945 -1.170775 5 6 0 1.066110 0.708850 -0.977681 6 1 0 1.971799 1.250400 -1.235851 7 6 0 0.025136 1.314980 -0.383137 8 1 0 0.045025 2.397340 -0.253250 9 6 0 -1.365215 0.703064 -0.445175 10 1 0 -1.988132 1.091552 0.370208 11 1 0 -1.845228 1.046378 -1.370929 12 6 0 -1.326193 -0.849447 -0.422728 13 1 0 -1.769142 -1.242233 -1.347306 14 1 0 -1.942580 -1.247396 0.393616 15 6 0 0.413047 0.686127 1.689077 16 1 0 -0.383781 1.334560 2.031756 17 6 0 0.423429 -0.643521 1.722664 18 1 0 -0.376467 -1.281292 2.077357 19 8 0 1.710042 1.171185 1.912866 20 8 0 1.717660 -1.105576 1.988445 21 6 0 2.464219 0.050092 2.340840 22 1 0 3.429530 0.036269 1.825682 23 1 0 2.611631 0.083930 3.434964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090113 0.000000 3 C 1.343319 2.102756 0.000000 4 H 2.126598 2.449763 1.086575 0.000000 5 C 2.402788 3.398876 1.467214 2.206810 0.000000 6 H 3.365469 4.269203 2.207055 2.515061 1.086370 7 C 2.703971 3.784842 2.402125 3.364233 1.343318 8 H 3.785666 4.859372 3.398103 4.267535 2.102002 9 C 2.551734 3.527695 2.911445 3.996772 2.488963 10 H 3.309504 4.184468 3.834052 4.912104 3.360306 11 H 3.283627 4.226860 3.483872 4.522523 2.957103 12 C 1.520946 2.214716 2.486677 3.471163 2.908500 13 H 2.131130 2.588555 2.942105 3.811382 3.461503 14 H 2.161594 2.490176 3.362092 4.277069 3.841819 15 C 2.905406 3.644302 3.078699 3.823403 2.745652 16 H 3.629095 4.403630 3.927744 4.782124 3.398590 17 C 2.199558 2.610332 2.751567 3.370878 3.087687 18 H 2.445835 2.565012 3.402465 4.047320 3.921091 19 O 3.761763 4.444417 3.497252 3.942265 2.997276 20 O 2.837579 2.957192 3.013120 3.179326 3.537593 21 C 3.843698 4.207329 3.643063 3.773207 3.660772 22 H 4.215190 4.551066 3.700204 3.550044 3.727863 23 H 4.755475 5.018668 4.704132 4.832789 4.717054 6 7 8 9 10 6 H 0.000000 7 C 2.126214 0.000000 8 H 2.448149 1.090307 0.000000 9 C 3.472809 1.520318 2.212732 0.000000 10 H 4.276179 2.161179 2.495498 1.097177 0.000000 11 H 3.824862 2.132169 2.578248 1.097860 1.747575 12 C 3.993404 2.551941 3.528539 1.553163 2.198724 13 H 4.496696 3.269311 4.211253 2.182012 2.905919 14 H 4.921027 3.322804 4.201561 2.200276 2.339509 15 C 3.362040 2.200000 2.614637 2.778045 2.769376 16 H 4.029032 2.449348 2.556293 2.738100 2.322443 17 C 3.838906 2.903233 3.646130 3.116419 3.264237 18 H 4.785516 3.599437 4.375125 3.358342 3.337996 19 O 3.160571 2.851528 2.994628 3.903422 4.007820 20 O 4.001411 3.787893 4.482558 4.324096 4.602060 21 C 3.804725 3.868994 4.253396 4.780462 4.979102 22 H 3.601677 4.254865 4.620767 5.347054 5.708159 23 H 4.856598 4.773189 5.053935 5.590537 5.618349 11 12 13 14 15 11 H 0.000000 12 C 2.182346 0.000000 13 H 2.289997 1.097876 0.000000 14 H 2.895599 1.097594 1.749548 0.000000 15 C 3.820107 3.137301 4.207154 3.311451 0.000000 16 H 3.714451 3.417970 4.469581 3.432180 1.082972 17 C 4.192002 2.776020 3.819757 2.780114 1.330112 18 H 4.412027 2.709040 3.697214 2.299749 2.155187 19 O 4.841367 4.330897 5.343972 4.636734 1.402697 20 O 5.348876 3.891580 4.827391 3.995116 2.236479 21 C 5.774179 4.776369 5.761412 4.989492 2.244247 22 H 6.249937 5.334485 6.223232 5.705977 3.088712 23 H 6.624689 5.591013 6.619667 5.635873 2.871330 16 17 18 19 20 16 H 0.000000 17 C 2.158687 0.000000 18 H 2.616260 1.082771 0.000000 19 O 2.103549 2.232646 3.224162 0.000000 20 O 3.220589 1.399703 2.103366 2.278028 0.000000 21 C 3.139505 2.242335 3.148254 1.417319 1.420247 22 H 4.033529 3.083726 4.035457 2.062104 2.064170 23 H 3.536320 2.872174 3.554667 2.076480 2.075217 21 22 23 21 C 0.000000 22 H 1.094259 0.000000 23 H 1.104528 1.805828 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 1.032202 -1.347904 0.311135 2 1 0 0.872407 -2.424873 0.256813 3 6 0 0.772187 -0.704015 1.461050 4 1 0 0.309704 -1.206434 2.306230 5 6 0 0.789111 0.762837 1.433217 6 1 0 0.340982 1.307992 2.259163 7 6 0 1.057857 1.355424 0.258007 8 1 0 0.923382 2.433354 0.164454 9 6 0 2.073246 0.751490 -0.698872 10 1 0 1.899703 1.118209 -1.718283 11 1 0 3.066880 1.124176 -0.417637 12 6 0 2.068139 -0.801153 -0.659006 13 1 0 3.053472 -1.164427 -0.338879 14 1 0 1.908664 -1.220574 -1.660689 15 6 0 -0.697962 0.663658 -0.872728 16 1 0 -0.415130 1.304981 -1.698283 17 6 0 -0.696934 -0.666432 -0.865189 18 1 0 -0.389231 -1.311079 -1.678910 19 8 0 -1.763546 1.136379 -0.092584 20 8 0 -1.767925 -1.141634 -0.099466 21 6 0 -2.565083 -0.000104 0.180799 22 1 0 -2.853982 -0.002689 1.236229 23 1 0 -3.461664 0.000594 -0.464279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948113 1.0338867 0.9533884 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 656.2504480088 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= 9.79D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003171 0.000188 -0.000621 Ang= -0.37 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) = -500.481745446 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0087 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 -0.030962918 -0.020472314 0.013220952 2 1 0.000000660 -0.000004596 -0.000028860 3 6 0.029091857 0.054030875 -0.019132357 4 1 0.000030605 0.000011928 0.000041327 5 6 0.031539467 -0.053433731 -0.016945785 6 1 0.000076549 -0.000004477 0.000022042 7 6 -0.031399732 0.020133780 0.012363332 8 1 0.000021218 -0.000050396 0.000059063 9 6 0.000071486 -0.000024143 0.000030880 10 1 -0.000039853 0.000407135 0.000511436 11 1 0.000121803 -0.000124542 -0.000018308 12 6 0.000443912 -0.000396274 -0.000204762 13 1 -0.000077737 0.000073949 0.000092698 14 1 -0.000030257 -0.000059265 0.000116935 15 6 0.001574598 0.061245126 0.004036802 16 1 -0.000423731 -0.000431173 -0.000592645 17 6 0.000367856 -0.060956518 0.006875857 18 1 0.000115690 0.000050419 0.000192387 19 8 -0.000990203 0.000465528 -0.000422740 20 8 0.000461302 0.000211546 -0.000251408 21 6 0.000109532 -0.000857694 0.000086423 22 1 -0.000060903 0.000041271 -0.000030938 23 1 -0.000041199 0.000143567 -0.000022330 ------------------------------------------------------------------- Cartesian Forces: Max 0.061245126 RMS 0.016551445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.057096878 RMS 0.008234101 Search for a local minimum. Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -2.97D-05 DEPred=-2.22D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.0363D+00 3.7369D-01 Trust test= 1.33D+00 RLast= 1.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.01485 0.01531 0.01579 0.01746 Eigenvalues --- 0.01844 0.02063 0.02344 0.02572 0.02874 Eigenvalues --- 0.03474 0.03610 0.04400 0.04812 0.05341 Eigenvalues --- 0.05793 0.06761 0.07729 0.08556 0.09329 Eigenvalues --- 0.09651 0.10058 0.11790 0.12061 0.12680 Eigenvalues --- 0.13809 0.14150 0.14613 0.15306 0.15512 Eigenvalues --- 0.16014 0.18619 0.20211 0.22671 0.23639 Eigenvalues --- 0.24518 0.27660 0.30185 0.31389 0.33127 Eigenvalues --- 0.33252 0.33379 0.34117 0.34174 0.34430 Eigenvalues --- 0.34535 0.35072 0.35098 0.35105 0.35157 Eigenvalues --- 0.36406 0.38683 0.39942 0.46828 0.48605 Eigenvalues --- 0.65764 1.460551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.64650591D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.46320 -0.34103 -0.20464 0.08247 Iteration 1 RMS(Cart)= 0.00857721 RMS(Int)= 0.00004688 Iteration 2 RMS(Cart)= 0.00008541 RMS(Int)= 0.00001558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001558 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06002 0.00000 -0.00003 0.00001 -0.00003 2.05999 R2 2.53850 0.03964 0.00000 0.00000 0.00000 2.53850 R3 2.87417 -0.00026 0.00027 -0.00009 0.00017 2.87435 R4 4.15656 0.00464 0.00000 0.00000 0.00000 4.15656 R5 2.05333 0.00001 -0.00007 0.00008 0.00001 2.05334 R6 2.77263 -0.03539 0.00000 0.00000 0.00000 2.77263 R7 2.05294 0.00006 -0.00002 0.00013 0.00011 2.05305 R8 2.53850 0.03996 0.00000 0.00000 0.00000 2.53850 R9 2.06038 -0.00004 0.00004 -0.00017 -0.00012 2.06026 R10 2.87298 0.00057 0.00030 0.00073 0.00102 2.87401 R11 4.15740 0.00599 0.00000 0.00000 0.00000 4.15740 R12 2.07336 0.00087 0.00044 0.00113 0.00156 2.07493 R13 2.07466 -0.00008 0.00016 -0.00023 -0.00007 2.07458 R14 2.93505 0.00061 0.00000 0.00038 0.00037 2.93542 R15 4.38878 -0.00050 0.01662 -0.01220 0.00440 4.39318 R16 2.07468 -0.00007 0.00002 -0.00014 -0.00012 2.07456 R17 2.07415 0.00012 -0.00004 0.00030 0.00026 2.07441 R18 2.04652 -0.00061 -0.00078 -0.00020 -0.00098 2.04554 R19 2.51355 0.05710 0.00000 0.00000 0.00000 2.51355 R20 2.65071 -0.00267 0.00043 -0.00164 -0.00121 2.64950 R21 2.04614 -0.00005 0.00029 -0.00015 0.00015 2.04629 R22 2.64506 -0.00159 -0.00047 0.00053 0.00006 2.64512 R23 2.67834 0.00480 -0.00087 0.00093 0.00006 2.67841 R24 2.68388 0.00412 0.00093 -0.00053 0.00040 2.68427 R25 2.06785 -0.00004 0.00004 -0.00015 -0.00011 2.06774 R26 2.08726 -0.00002 0.00005 -0.00006 -0.00001 2.08725 A1 2.08040 0.00000 0.00036 -0.00005 0.00032 2.08072 A2 2.00777 0.00006 -0.00080 0.00018 -0.00060 2.00717 A3 2.10081 -0.00002 0.00031 0.00088 0.00116 2.10197 A4 2.12539 0.00004 -0.00036 0.00021 -0.00015 2.12525 A5 2.04962 -0.00006 0.00006 0.00034 0.00039 2.05001 A6 2.07366 0.00005 -0.00005 -0.00021 -0.00026 2.07341 A7 2.07431 -0.00009 0.00015 -0.00068 -0.00053 2.07379 A8 2.04871 0.00023 0.00043 0.00025 0.00066 2.04938 A9 2.12503 -0.00010 0.00010 -0.00024 -0.00014 2.12489 A10 2.07890 0.00000 0.00025 0.00034 0.00060 2.07950 A11 2.10483 -0.00029 -0.00219 -0.00057 -0.00280 2.10203 A12 2.00546 0.00025 0.00073 0.00073 0.00148 2.00693 A13 1.92450 -0.00025 0.00161 0.00027 0.00188 1.92637 A14 1.88430 0.00024 -0.00093 -0.00060 -0.00149 1.88281 A15 1.95925 -0.00006 0.00002 0.00005 0.00001 1.95926 A16 1.84180 -0.00038 -0.00045 0.00042 -0.00004 1.84176 A17 1.93634 0.00087 -0.00004 0.00063 0.00063 1.93697 A18 1.91320 -0.00046 -0.00028 -0.00080 -0.00108 1.91212 A19 1.74826 0.00148 -0.00809 -0.00016 -0.00831 1.73995 A20 1.95840 0.00041 0.00047 0.00023 0.00064 1.95904 A21 1.88216 -0.00019 0.00017 0.00050 0.00069 1.88284 A22 1.92387 -0.00003 -0.00125 0.00008 -0.00114 1.92273 A23 1.91273 -0.00021 0.00011 -0.00036 -0.00024 1.91249 A24 1.93805 -0.00005 0.00060 -0.00028 0.00034 1.93838 A25 1.84426 0.00005 -0.00014 -0.00018 -0.00033 1.84393 A26 2.20968 0.00189 -0.00038 -0.00074 -0.00113 2.20855 A27 2.00733 0.00377 0.00112 0.00091 0.00202 2.00935 A28 1.91180 -0.00645 0.00078 0.00088 0.00167 1.91347 A29 1.79184 0.00053 0.00460 0.00455 0.00913 1.80097 A30 2.20349 0.00285 -0.00064 0.00024 -0.00041 2.20308 A31 1.91985 -0.00756 -0.00070 -0.00053 -0.00123 1.91862 A32 2.01135 0.00357 0.00095 0.00019 0.00114 2.01249 A33 1.84073 0.00269 -0.00056 -0.00032 -0.00089 1.83984 A34 1.83853 0.00300 -0.00002 -0.00049 -0.00052 1.83801 A35 1.86399 0.00850 0.00007 0.00009 0.00015 1.86413 A36 1.91479 -0.00244 0.00081 -0.00059 0.00023 1.91501 A37 1.92399 -0.00195 0.00016 -0.00063 -0.00046 1.92353 A38 1.91412 -0.00246 -0.00085 0.00003 -0.00082 1.91330 A39 1.91864 -0.00162 -0.00013 0.00068 0.00055 1.91919 A40 1.92730 0.00018 -0.00006 0.00041 0.00035 1.92765 D1 -0.11332 -0.00001 -0.00027 0.00013 -0.00015 -0.11347 D2 -2.97225 -0.00011 0.00117 -0.00122 -0.00006 -2.97230 D3 -2.78002 -0.00014 0.00022 -0.00229 -0.00208 -2.78210 D4 0.64424 -0.00024 0.00166 -0.00364 -0.00198 0.64225 D5 2.97247 0.00009 0.00902 0.00054 0.00956 2.98203 D6 -1.20257 -0.00004 0.00956 0.00056 0.01012 -1.19245 D7 0.80273 -0.00011 0.00883 0.00068 0.00951 0.81224 D8 -0.62532 0.00020 0.00883 0.00279 0.01163 -0.61370 D9 1.48282 0.00006 0.00937 0.00282 0.01218 1.49501 D10 -2.79506 0.00000 0.00864 0.00293 0.01158 -2.78349 D11 2.86998 0.00014 -0.00315 0.00055 -0.00259 2.86740 D12 0.00487 0.00001 -0.00573 0.00318 -0.00255 0.00232 D13 0.00242 0.00004 -0.00169 -0.00082 -0.00251 -0.00009 D14 -2.86270 -0.00009 -0.00427 0.00181 -0.00247 -2.86517 D15 2.97349 0.00026 0.00240 -0.00297 -0.00057 2.97293 D16 -0.64316 0.00023 -0.00030 -0.00160 -0.00188 -0.64505 D17 0.11693 0.00013 -0.00027 -0.00019 -0.00047 0.11646 D18 2.78346 0.00010 -0.00297 0.00118 -0.00178 2.78167 D19 2.76991 0.00070 0.01175 0.00180 0.01354 2.78346 D20 -1.50937 0.00025 0.01154 0.00211 0.01365 -1.49572 D21 0.60132 -0.00020 0.01058 0.00074 0.01131 0.61264 D22 -0.82792 0.00061 0.00908 0.00303 0.01211 -0.81581 D23 1.17598 0.00016 0.00887 0.00334 0.01222 1.18820 D24 -2.99652 -0.00029 0.00791 0.00198 0.00988 -2.98663 D25 -0.59593 0.00055 -0.00930 -0.00242 -0.01166 -0.60759 D26 -2.62654 0.00060 -0.00875 -0.00208 -0.01081 -2.63735 D27 1.58580 0.00092 -0.00813 -0.00171 -0.00983 1.57597 D28 0.01658 -0.00014 -0.01376 -0.00134 -0.01512 0.00146 D29 -2.07382 -0.00002 -0.01435 -0.00188 -0.01623 -2.09006 D30 2.17843 0.00008 -0.01459 -0.00128 -0.01589 2.16255 D31 -2.14542 -0.00043 -0.01585 -0.00220 -0.01805 -2.16348 D32 2.04736 -0.00030 -0.01644 -0.00274 -0.01917 2.02819 D33 0.01643 -0.00020 -0.01669 -0.00214 -0.01882 -0.00239 D34 2.11055 -0.00019 -0.01511 -0.00260 -0.01772 2.09283 D35 0.02015 -0.00007 -0.01570 -0.00314 -0.01884 0.00131 D36 -2.01078 0.00003 -0.01595 -0.00254 -0.01849 -2.02927 D37 -0.34548 -0.00160 0.01393 0.00301 0.01697 -0.32852 D38 -1.29687 -0.00322 -0.00797 0.00140 -0.00658 -1.30345 D39 2.47770 0.00037 -0.01113 -0.00092 -0.01206 2.46564 D40 0.02755 -0.00074 -0.00586 -0.00692 -0.01278 0.01477 D41 -2.52163 0.00068 -0.00546 -0.00676 -0.01222 -2.53384 D42 2.56407 -0.00132 -0.00271 -0.00466 -0.00738 2.55669 D43 0.01489 0.00010 -0.00231 -0.00450 -0.00681 0.00808 D44 2.42195 0.00026 0.00317 0.00416 0.00733 2.42928 D45 -0.19156 0.00096 0.00098 0.00282 0.00380 -0.18776 D46 0.16752 -0.00102 0.00259 0.00439 0.00697 0.17450 D47 -2.45299 -0.00004 0.00346 0.00448 0.00794 -2.44505 D48 0.29020 0.00092 0.00055 -0.00002 0.00054 0.29074 D49 2.36354 0.00155 0.00002 -0.00025 -0.00024 2.36331 D50 -1.79358 -0.00109 0.00058 -0.00053 0.00004 -1.79353 D51 -0.28132 -0.00071 -0.00204 -0.00252 -0.00456 -0.28589 D52 -2.35509 -0.00136 -0.00259 -0.00188 -0.00447 -2.35956 D53 1.80592 0.00105 -0.00188 -0.00285 -0.00472 1.80120 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.028101 0.001800 NO RMS Displacement 0.008596 0.001200 NO Predicted change in Energy=-1.449988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090831 -1.388672 -0.323042 2 1 0 0.163168 -2.461040 -0.141086 3 6 0 1.102316 -0.759220 -0.943682 4 1 0 2.034462 -1.266439 -1.177113 5 6 0 1.068283 0.707241 -0.976097 6 1 0 1.975842 1.246614 -1.232491 7 6 0 0.029157 1.315239 -0.380230 8 1 0 0.052229 2.397032 -0.246743 9 6 0 -1.362607 0.705873 -0.448623 10 1 0 -1.993117 1.101302 0.358661 11 1 0 -1.833003 1.043817 -1.381217 12 6 0 -1.327290 -0.846762 -0.416975 13 1 0 -1.779694 -1.243799 -1.335062 14 1 0 -1.937448 -1.238512 0.407191 15 6 0 0.409072 0.681404 1.691947 16 1 0 -0.393921 1.323038 2.031371 17 6 0 0.426328 -0.648283 1.720808 18 1 0 -0.368657 -1.291006 2.077835 19 8 0 1.701727 1.174376 1.919509 20 8 0 1.724781 -1.103090 1.978556 21 6 0 2.463083 0.055307 2.340115 22 1 0 3.428680 0.051140 1.825449 23 1 0 2.609323 0.082870 3.434569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090098 0.000000 3 C 1.343319 2.102939 0.000000 4 H 2.126519 2.449932 1.086581 0.000000 5 C 2.403070 3.399188 1.467214 2.206653 0.000000 6 H 3.365278 4.268917 2.206769 2.514346 1.086427 7 C 2.705219 3.786216 2.402608 3.364718 1.343318 8 H 3.786669 4.860487 3.398578 4.268003 2.102312 9 C 2.552523 3.528726 2.909884 3.995096 2.487460 10 H 3.317760 4.193995 3.839185 4.917946 3.362891 11 H 3.276870 4.219793 3.472532 4.509571 2.948706 12 C 1.521038 2.214379 2.487583 3.472077 2.909693 13 H 2.131675 2.584951 2.948555 3.817493 3.470790 14 H 2.160950 2.491539 3.360765 4.276315 3.838471 15 C 2.906316 3.646290 3.082617 3.829816 2.748398 16 H 3.623757 4.398768 3.927526 4.785060 3.400310 17 C 2.199558 2.611893 2.751140 3.371373 3.085911 18 H 2.446401 2.564259 3.402370 4.046019 3.922280 19 O 3.767391 4.453028 3.506558 3.956938 3.000667 20 O 2.837024 2.962354 3.007521 3.175033 3.526792 21 C 3.847734 4.216392 3.646706 3.781748 3.656194 22 H 4.222595 4.565290 3.706311 3.563037 3.721640 23 H 4.756877 5.023988 4.706301 4.839288 4.713663 6 7 8 9 10 6 H 0.000000 7 C 2.126180 0.000000 8 H 2.448560 1.090242 0.000000 9 C 3.471612 1.520858 2.214166 0.000000 10 H 4.278494 2.163636 2.495771 1.098004 0.000000 11 H 3.817139 2.131498 2.583084 1.097821 1.748175 12 C 3.994743 2.552557 3.529058 1.553360 2.199976 13 H 4.507409 3.276022 4.218534 2.181963 2.900646 14 H 4.917138 3.318013 4.195668 2.200794 2.340980 15 C 3.365497 2.200000 2.613281 2.778756 2.779294 16 H 4.034155 2.448443 2.557795 2.733059 2.324769 17 C 3.835831 2.903020 3.644880 3.120970 3.281799 18 H 4.784813 3.604559 4.379775 3.370230 3.364159 19 O 3.164721 2.847127 2.984691 3.900985 4.011665 20 O 3.986848 3.779858 4.472162 4.323830 4.615861 21 C 3.797384 3.861567 4.241194 4.778723 4.987783 22 H 3.590389 4.244964 4.604086 5.343829 5.714034 23 H 4.851499 4.767461 5.044416 5.589592 5.628576 11 12 13 14 15 11 H 0.000000 12 C 2.181697 0.000000 13 H 2.288703 1.097812 0.000000 14 H 2.901437 1.097729 1.749388 0.000000 15 C 3.821333 3.130143 4.202367 3.292846 0.000000 16 H 3.714118 3.402001 4.454424 3.403231 1.082451 17 C 4.194084 2.772127 3.815694 2.767923 1.330112 18 H 4.422753 2.709318 3.693389 2.292360 2.155033 19 O 4.837991 4.326558 5.344165 4.620902 1.402057 20 O 5.343698 3.888369 4.825061 3.987412 2.235543 21 C 5.769040 4.773070 5.761577 4.977433 2.243007 22 H 6.241268 5.334224 6.228392 5.698244 3.087570 23 H 6.621894 5.585296 6.616110 5.619982 2.869857 16 17 18 19 20 16 H 0.000000 17 C 2.157630 0.000000 18 H 2.614579 1.082849 0.000000 19 O 2.103890 2.233430 3.223300 0.000000 20 O 3.221457 1.399737 2.104198 2.278347 0.000000 21 C 3.140850 2.242086 3.146442 1.417352 1.420457 22 H 4.033907 3.084519 4.035445 2.062249 2.063724 23 H 3.539274 2.870023 3.549173 2.076180 2.075787 21 22 23 21 C 0.000000 22 H 1.094201 0.000000 23 H 1.104525 1.805995 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 1.037055 -1.350274 0.300855 2 1 0 0.882943 -2.427642 0.238875 3 6 0 0.776582 -0.716034 1.456017 4 1 0 0.318811 -1.227053 2.298610 5 6 0 0.785598 0.751056 1.439242 6 1 0 0.334340 1.287077 2.269527 7 6 0 1.051064 1.354720 0.268934 8 1 0 0.910314 2.432451 0.183427 9 6 0 2.072640 0.762178 -0.689339 10 1 0 1.909349 1.143606 -1.705932 11 1 0 3.064309 1.128781 -0.393697 12 6 0 2.065528 -0.791049 -0.670262 13 1 0 3.053300 -1.159707 -0.364338 14 1 0 1.896342 -1.197146 -1.675981 15 6 0 -0.698345 0.664258 -0.872483 16 1 0 -0.409748 1.305562 -1.695369 17 6 0 -0.696788 -0.665841 -0.866790 18 1 0 -0.393278 -1.308937 -1.683411 19 8 0 -1.764409 1.137451 -0.094436 20 8 0 -1.764258 -1.140896 -0.096016 21 6 0 -2.563982 -0.000033 0.180699 22 1 0 -2.853509 -0.001382 1.235900 23 1 0 -3.459941 -0.001936 -0.465235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9936359 1.0346804 0.9541199 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 656.3095136028 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003243 -0.000101 -0.000680 Ang= -0.38 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) = -500.481764416 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0087 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 -0.031121622 -0.020164667 0.013164720 2 1 0.000037030 -0.000004811 0.000015772 3 6 0.029068759 0.053863145 -0.019072486 4 1 0.000013855 0.000010603 0.000051382 5 6 0.031530457 -0.053284817 -0.016827671 6 1 0.000075511 -0.000014041 0.000020582 7 6 -0.031717225 0.019816981 0.012308221 8 1 -0.000023539 -0.000047251 0.000018003 9 6 -0.000045641 0.000209373 0.000188740 10 1 0.000381179 0.000166809 0.000178994 11 1 0.000057083 -0.000075300 -0.000006658 12 6 0.000384971 -0.000461994 -0.000176319 13 1 -0.000100599 0.000076152 0.000055907 14 1 -0.000053548 -0.000023974 0.000052188 15 6 0.001008348 0.060860773 0.003850516 16 1 -0.000474824 -0.000128144 -0.000286448 17 6 0.000972150 -0.060824865 0.006650108 18 1 0.000123132 -0.000002318 0.000035507 19 8 -0.000789810 0.000464041 -0.000339104 20 8 0.000534426 0.000415097 0.000087750 21 6 0.000218352 -0.001044450 0.000056290 22 1 -0.000036020 0.000066336 -0.000004487 23 1 -0.000042424 0.000127322 -0.000021508 ------------------------------------------------------------------- Cartesian Forces: Max 0.060860773 RMS 0.016503681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.057071190 RMS 0.008220347 Search for a local minimum. Step number 17 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -1.90D-05 DEPred=-1.45D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 4.0363D+00 2.3498D-01 Trust test= 1.31D+00 RLast= 7.83D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00106 0.01223 0.01510 0.01579 0.01702 Eigenvalues --- 0.01758 0.02064 0.02392 0.02565 0.02877 Eigenvalues --- 0.03571 0.03656 0.04291 0.04781 0.05351 Eigenvalues --- 0.05732 0.06778 0.07727 0.08397 0.09157 Eigenvalues --- 0.09635 0.10032 0.11754 0.12073 0.12706 Eigenvalues --- 0.13941 0.14239 0.14615 0.15297 0.15492 Eigenvalues --- 0.16112 0.18661 0.20197 0.22963 0.23559 Eigenvalues --- 0.24692 0.27031 0.30424 0.30641 0.33093 Eigenvalues --- 0.33252 0.33419 0.34120 0.34157 0.34431 Eigenvalues --- 0.34773 0.35078 0.35080 0.35110 0.35211 Eigenvalues --- 0.36404 0.38656 0.40352 0.45039 0.47257 Eigenvalues --- 0.73832 1.411201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.59420050D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.45329 -0.15371 -0.48090 0.14596 0.03536 Iteration 1 RMS(Cart)= 0.00689733 RMS(Int)= 0.00003269 Iteration 2 RMS(Cart)= 0.00006179 RMS(Int)= 0.00001591 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001591 Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05999 0.00001 -0.00004 0.00006 0.00001 2.06000 R2 2.53850 0.03956 0.00000 0.00000 0.00000 2.53850 R3 2.87435 -0.00042 0.00014 -0.00065 -0.00049 2.87385 R4 4.15656 0.00478 0.00000 0.00000 0.00000 4.15656 R5 2.05334 0.00000 -0.00003 -0.00006 -0.00009 2.05325 R6 2.77263 -0.03535 0.00000 0.00000 0.00000 2.77263 R7 2.05305 0.00005 0.00011 0.00005 0.00015 2.05320 R8 2.53850 0.03982 0.00000 0.00000 0.00000 2.53850 R9 2.06026 -0.00005 -0.00011 -0.00003 -0.00014 2.06012 R10 2.87401 0.00010 0.00045 -0.00053 -0.00008 2.87392 R11 4.15740 0.00600 0.00000 0.00000 0.00000 4.15740 R12 2.07493 0.00009 0.00047 -0.00067 -0.00020 2.07473 R13 2.07458 -0.00004 0.00001 -0.00012 -0.00011 2.07447 R14 2.93542 0.00041 -0.00031 0.00078 0.00048 2.93590 R15 4.39318 -0.00022 -0.00121 -0.00874 -0.00994 4.38324 R16 2.07456 -0.00003 -0.00016 0.00004 -0.00012 2.07444 R17 2.07441 0.00008 0.00024 0.00002 0.00026 2.07467 R18 2.04554 -0.00002 -0.00069 0.00021 -0.00047 2.04507 R19 2.51355 0.05707 0.00000 0.00000 0.00000 2.51355 R20 2.64950 -0.00236 -0.00085 -0.00089 -0.00174 2.64777 R21 2.04629 -0.00008 -0.00001 -0.00006 -0.00007 2.04622 R22 2.64512 -0.00144 0.00029 0.00057 0.00087 2.64599 R23 2.67841 0.00484 0.00029 0.00101 0.00130 2.67970 R24 2.68427 0.00393 0.00011 -0.00078 -0.00067 2.68360 R25 2.06774 -0.00003 -0.00005 -0.00010 -0.00015 2.06759 R26 2.08725 -0.00002 -0.00004 -0.00005 -0.00009 2.08716 A1 2.08072 -0.00007 0.00017 -0.00043 -0.00028 2.08044 A2 2.00717 0.00002 -0.00033 -0.00002 -0.00036 2.00681 A3 2.10197 0.00012 0.00049 0.00041 0.00093 2.10290 A4 2.12525 0.00004 0.00007 -0.00021 -0.00015 2.12509 A5 2.05001 -0.00010 -0.00022 0.00018 -0.00003 2.04998 A6 2.07341 0.00006 -0.00012 -0.00007 -0.00020 2.07321 A7 2.07379 0.00000 -0.00016 -0.00014 -0.00029 2.07349 A8 2.04938 0.00004 0.00027 0.00010 0.00037 2.04974 A9 2.12489 0.00001 -0.00004 0.00025 0.00022 2.12511 A10 2.07950 -0.00002 0.00018 0.00037 0.00054 2.08004 A11 2.10203 -0.00013 -0.00127 0.00055 -0.00069 2.10134 A12 2.00693 0.00014 0.00076 -0.00017 0.00057 2.00750 A13 1.92637 -0.00037 0.00030 -0.00050 -0.00019 1.92619 A14 1.88281 0.00027 -0.00014 -0.00044 -0.00063 1.88218 A15 1.95926 0.00010 -0.00009 0.00010 0.00007 1.95932 A16 1.84176 -0.00022 0.00050 -0.00001 0.00050 1.84227 A17 1.93697 0.00065 -0.00016 0.00098 0.00077 1.93773 A18 1.91212 -0.00047 -0.00038 -0.00018 -0.00055 1.91158 A19 1.73995 0.00147 -0.00355 0.00021 -0.00331 1.73664 A20 1.95904 0.00021 0.00006 0.00001 0.00011 1.95915 A21 1.88284 -0.00005 0.00064 0.00034 0.00098 1.88382 A22 1.92273 0.00000 -0.00033 -0.00002 -0.00037 1.92236 A23 1.91249 -0.00017 -0.00018 -0.00016 -0.00034 1.91215 A24 1.93838 -0.00001 -0.00001 0.00016 0.00013 1.93851 A25 1.84393 0.00001 -0.00017 -0.00034 -0.00051 1.84343 A26 2.20855 0.00243 -0.00074 -0.00134 -0.00210 2.20645 A27 2.00935 0.00339 0.00248 0.00070 0.00317 2.01252 A28 1.91347 -0.00665 0.00097 0.00118 0.00215 1.91562 A29 1.80097 0.00160 0.00578 0.00435 0.01012 1.81109 A30 2.20308 0.00290 -0.00011 0.00085 0.00074 2.20381 A31 1.91862 -0.00756 -0.00085 -0.00106 -0.00191 1.91671 A32 2.01249 0.00346 0.00103 -0.00007 0.00096 2.01345 A33 1.83984 0.00282 -0.00036 -0.00066 -0.00102 1.83882 A34 1.83801 0.00319 -0.00009 0.00034 0.00025 1.83826 A35 1.86413 0.00836 -0.00015 0.00002 -0.00014 1.86399 A36 1.91501 -0.00241 0.00057 -0.00071 -0.00014 1.91488 A37 1.92353 -0.00190 -0.00046 -0.00089 -0.00134 1.92219 A38 1.91330 -0.00239 -0.00047 0.00053 0.00006 1.91335 A39 1.91919 -0.00161 0.00020 0.00086 0.00107 1.92025 A40 1.92765 0.00016 0.00029 0.00019 0.00048 1.92813 D1 -0.11347 0.00002 -0.00003 -0.00057 -0.00060 -0.11407 D2 -2.97230 -0.00003 0.00111 -0.00015 0.00096 -2.97135 D3 -2.78210 -0.00014 -0.00075 -0.00045 -0.00119 -2.78328 D4 0.64225 -0.00019 0.00039 -0.00004 0.00037 0.64262 D5 2.98203 0.00006 0.00392 0.00182 0.00573 2.98776 D6 -1.19245 -0.00006 0.00416 0.00185 0.00602 -1.18643 D7 0.81224 -0.00007 0.00414 0.00162 0.00576 0.81800 D8 -0.61370 0.00019 0.00472 0.00159 0.00630 -0.60740 D9 1.49501 0.00007 0.00496 0.00162 0.00659 1.50159 D10 -2.78349 0.00006 0.00494 0.00140 0.00633 -2.77716 D11 2.86740 0.00012 -0.00204 -0.00098 -0.00302 2.86437 D12 0.00232 -0.00003 -0.00234 -0.00183 -0.00417 -0.00185 D13 -0.00009 0.00007 -0.00097 -0.00055 -0.00152 -0.00161 D14 -2.86517 -0.00008 -0.00127 -0.00141 -0.00267 -2.86784 D15 2.97293 0.00028 0.00008 0.00051 0.00057 2.97350 D16 -0.64505 0.00030 -0.00048 0.00220 0.00171 -0.64333 D17 0.11646 0.00013 -0.00021 -0.00031 -0.00053 0.11593 D18 2.78167 0.00014 -0.00077 0.00138 0.00061 2.78229 D19 2.78346 0.00048 0.00551 0.00039 0.00588 2.78933 D20 -1.49572 0.00018 0.00617 -0.00013 0.00603 -1.48969 D21 0.61264 -0.00016 0.00555 -0.00058 0.00497 0.61760 D22 -0.81581 0.00046 0.00485 0.00215 0.00699 -0.80883 D23 1.18820 0.00016 0.00552 0.00163 0.00714 1.19533 D24 -2.98663 -0.00018 0.00489 0.00117 0.00608 -2.98056 D25 -0.60759 0.00076 -0.00463 -0.00375 -0.00846 -0.61605 D26 -2.63735 0.00074 -0.00487 -0.00298 -0.00791 -2.64526 D27 1.57597 0.00109 -0.00462 -0.00328 -0.00795 1.56802 D28 0.00146 -0.00013 -0.00721 -0.00114 -0.00834 -0.00688 D29 -2.09006 -0.00009 -0.00794 -0.00147 -0.00941 -2.09946 D30 2.16255 0.00001 -0.00761 -0.00105 -0.00865 2.15389 D31 -2.16348 -0.00022 -0.00743 -0.00130 -0.00872 -2.17220 D32 2.02819 -0.00017 -0.00816 -0.00163 -0.00979 2.01840 D33 -0.00239 -0.00007 -0.00783 -0.00120 -0.00904 -0.01143 D34 2.09283 -0.00005 -0.00771 -0.00175 -0.00946 2.08337 D35 0.00131 0.00000 -0.00844 -0.00208 -0.01052 -0.00922 D36 -2.02927 0.00009 -0.00811 -0.00166 -0.00977 -2.03904 D37 -0.32852 -0.00090 0.00691 0.00675 0.01363 -0.31488 D38 -1.30345 -0.00311 -0.00212 -0.00301 -0.00510 -1.30855 D39 2.46564 0.00065 -0.00760 -0.00451 -0.01209 2.45354 D40 0.01477 -0.00049 -0.00872 -0.00333 -0.01205 0.00272 D41 -2.53384 0.00106 -0.00917 -0.00269 -0.01186 -2.54570 D42 2.55669 -0.00132 -0.00299 -0.00198 -0.00498 2.55171 D43 0.00808 0.00023 -0.00344 -0.00134 -0.00478 0.00330 D44 2.42928 0.00027 0.00567 0.00119 0.00689 2.43617 D45 -0.18776 0.00086 0.00183 0.00082 0.00264 -0.18512 D46 0.17450 -0.00112 0.00364 0.00148 0.00511 0.17961 D47 -2.44505 -0.00008 0.00358 0.00165 0.00523 -2.43982 D48 0.29074 0.00092 0.00040 0.00007 0.00047 0.29122 D49 2.36331 0.00156 0.00006 0.00033 0.00039 2.36369 D50 -1.79353 -0.00106 0.00050 -0.00048 0.00002 -1.79351 D51 -0.28589 -0.00073 -0.00243 -0.00099 -0.00343 -0.28931 D52 -2.35956 -0.00135 -0.00278 -0.00044 -0.00321 -2.36278 D53 1.80120 0.00103 -0.00296 -0.00157 -0.00453 1.79667 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.026599 0.001800 NO RMS Displacement 0.006871 0.001200 NO Predicted change in Energy=-9.418383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087662 -1.389641 -0.324533 2 1 0 0.157524 -2.462605 -0.145095 3 6 0 1.100193 -0.761632 -0.944929 4 1 0 2.030794 -1.270871 -1.179906 5 6 0 1.070751 0.705017 -0.973054 6 1 0 1.980577 1.242090 -1.226567 7 6 0 0.032121 1.314875 -0.378223 8 1 0 0.057736 2.396179 -0.241885 9 6 0 -1.360694 0.708495 -0.450664 10 1 0 -1.993735 1.108516 0.352219 11 1 0 -1.825393 1.044201 -1.386845 12 6 0 -1.329160 -0.844371 -0.414289 13 1 0 -1.787385 -1.242758 -1.328822 14 1 0 -1.936675 -1.232165 0.413875 15 6 0 0.406293 0.676534 1.693616 16 1 0 -0.403477 1.311577 2.028518 17 6 0 0.429680 -0.653118 1.719632 18 1 0 -0.360473 -1.300789 2.078327 19 8 0 1.694543 1.177480 1.923078 20 8 0 1.732433 -1.100180 1.971663 21 6 0 2.463138 0.060762 2.339052 22 1 0 3.428868 0.065215 1.824808 23 1 0 2.608225 0.085617 3.433674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090105 0.000000 3 C 1.343319 2.102777 0.000000 4 H 2.126389 2.449531 1.086534 0.000000 5 C 2.403047 3.399018 1.467214 2.206491 0.000000 6 H 3.364937 4.268240 2.206648 2.513896 1.086508 7 C 2.705619 3.786743 2.402876 3.365036 1.343318 8 H 3.786841 4.860773 3.398935 4.268501 2.102579 9 C 2.552610 3.529055 2.908872 3.993980 2.486931 10 H 3.321295 4.198588 3.840891 4.919932 3.363069 11 H 3.272900 4.215637 3.466321 4.502506 2.945151 12 C 1.520777 2.213905 2.488008 3.472371 2.910737 13 H 2.132128 2.583003 2.952450 3.821185 3.476972 14 H 2.160552 2.492408 3.360107 4.275797 3.836776 15 C 2.905776 3.646497 3.084111 3.832561 2.748353 16 H 3.615888 4.391328 3.924361 4.784214 3.398632 17 C 2.199558 2.612570 2.749773 3.369348 3.083190 18 H 2.445906 2.561589 3.400634 4.041675 3.922064 19 O 3.771463 4.459819 3.512673 3.966863 2.999987 20 O 2.839291 2.969378 3.003472 3.170259 3.516805 21 C 3.852433 4.225425 3.649449 3.787246 3.650185 22 H 4.230831 4.579529 3.711851 3.573240 3.714578 23 H 4.759595 5.030602 4.707882 4.843408 4.708156 6 7 8 9 10 6 H 0.000000 7 C 2.126374 0.000000 8 H 2.449253 1.090167 0.000000 9 C 3.471432 1.520815 2.214455 0.000000 10 H 4.278501 2.163382 2.493906 1.097898 0.000000 11 H 3.814480 2.130948 2.585527 1.097761 1.748377 12 C 3.995932 2.552789 3.529075 1.553612 2.200674 13 H 4.514694 3.279592 4.222294 2.181883 2.897753 14 H 4.915064 3.315266 4.191966 2.201214 2.342188 15 C 3.365367 2.200000 2.612439 2.778705 2.783180 16 H 4.035360 2.445845 2.558088 2.725127 2.319511 17 C 3.831082 2.903798 3.644737 3.125638 3.293344 18 H 4.782162 3.609773 4.384730 3.381340 3.384043 19 O 3.163267 2.842272 2.975135 3.897316 4.009457 20 O 3.971962 3.774322 4.464183 4.325090 4.624420 21 C 3.787088 3.855673 4.231000 4.777422 4.990892 22 H 3.576796 4.237083 4.590113 5.341487 5.715034 23 H 4.842439 4.762136 5.035218 5.588235 5.632026 11 12 13 14 15 11 H 0.000000 12 C 2.181472 0.000000 13 H 2.288011 1.097749 0.000000 14 H 2.904621 1.097868 1.749112 0.000000 15 C 3.821629 3.125415 4.198933 3.281824 0.000000 16 H 3.709183 3.387080 4.439770 3.380590 1.082205 17 C 4.197195 2.771952 3.815249 2.764043 1.330112 18 H 4.433101 2.712896 3.694334 2.293364 2.155398 19 O 4.833560 4.323650 5.343803 4.611922 1.401138 20 O 5.341916 3.889930 4.827281 3.988292 2.234428 21 C 5.765497 4.773015 5.763627 4.973561 2.241957 22 H 6.235413 5.336640 6.234217 5.697628 3.086564 23 H 6.619158 5.583430 6.615688 5.613541 2.868011 16 17 18 19 20 16 H 0.000000 17 C 2.156290 0.000000 18 H 2.613195 1.082812 0.000000 19 O 2.104944 2.234358 3.223199 0.000000 20 O 3.222098 1.400196 2.105202 2.278493 0.000000 21 C 3.143000 2.242377 3.145565 1.418038 1.420102 22 H 4.035069 3.085805 4.036006 2.062685 2.063396 23 H 3.542286 2.868749 3.545738 2.075784 2.076199 21 22 23 21 C 0.000000 22 H 1.094121 0.000000 23 H 1.104475 1.806190 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 1.042030 -1.351720 0.291757 2 1 0 0.893005 -2.429403 0.223050 3 6 0 0.779174 -0.726373 1.451220 4 1 0 0.323893 -1.245127 2.290368 5 6 0 0.779873 0.740822 1.443789 6 1 0 0.323821 1.268732 2.276752 7 6 0 1.045501 1.353864 0.278404 8 1 0 0.899488 2.431308 0.199286 9 6 0 2.072014 0.771702 -0.680886 10 1 0 1.913560 1.163831 -1.694053 11 1 0 3.061754 1.135629 -0.375843 12 6 0 2.066240 -0.781895 -0.677292 13 1 0 3.055815 -1.152371 -0.379735 14 1 0 1.893351 -1.178257 -1.686411 15 6 0 -0.697993 0.663540 -0.872110 16 1 0 -0.401719 1.303879 -1.692691 17 6 0 -0.696729 -0.666566 -0.868129 18 1 0 -0.396265 -1.309302 -1.686111 19 8 0 -1.763716 1.138485 -0.096321 20 8 0 -1.762977 -1.140007 -0.093844 21 6 0 -2.563527 0.000564 0.179848 22 1 0 -2.854267 0.000974 1.234633 23 1 0 -3.458380 -0.001339 -0.467531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9937705 1.0352443 0.9544951 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 656.3822375193 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= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002666 0.000196 -0.000620 Ang= -0.31 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) = -500.481777045 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0087 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 -0.031002072 -0.020189905 0.012987576 2 1 0.000033599 -0.000021267 0.000017584 3 6 0.029209511 0.053769744 -0.018934964 4 1 0.000029269 -0.000006356 0.000061935 5 6 0.031308272 -0.053187833 -0.016949718 6 1 0.000020713 -0.000015586 0.000010762 7 6 -0.031633928 0.019627107 0.012168873 8 1 -0.000006661 -0.000020816 0.000017525 9 6 0.000054598 0.000159509 0.000029350 10 1 0.000303576 0.000097304 0.000200264 11 1 -0.000018080 -0.000041389 -0.000012698 12 6 0.000223849 -0.000301993 0.000018171 13 1 -0.000053173 0.000041520 0.000013129 14 1 -0.000031301 0.000008765 0.000030861 15 6 0.000064571 0.060554908 0.003725129 16 1 -0.000314968 0.000138825 0.000034542 17 6 0.001728177 -0.060467029 0.006549265 18 1 0.000101619 -0.000029947 -0.000007308 19 8 -0.000430030 0.000291794 -0.000114618 20 8 0.000370527 0.000252681 0.000141105 21 6 0.000067732 -0.000749805 0.000021549 22 1 -0.000015964 0.000052197 -0.000003845 23 1 -0.000009837 0.000037572 -0.000004469 ------------------------------------------------------------------- Cartesian Forces: Max 0.060554908 RMS 0.016442814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.056860846 RMS 0.008199457 Search for a local minimum. Step number 18 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -1.26D-05 DEPred=-9.42D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 4.0363D+00 1.5224D-01 Trust test= 1.34D+00 RLast= 5.07D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00818 0.01509 0.01578 0.01715 Eigenvalues --- 0.01798 0.02064 0.02405 0.02540 0.02749 Eigenvalues --- 0.03538 0.03619 0.04183 0.05048 0.05356 Eigenvalues --- 0.05816 0.06785 0.07761 0.08642 0.09087 Eigenvalues --- 0.09589 0.10021 0.11622 0.12144 0.12720 Eigenvalues --- 0.13992 0.14141 0.14587 0.15310 0.15535 Eigenvalues --- 0.16262 0.18943 0.20396 0.22812 0.23576 Eigenvalues --- 0.25197 0.26495 0.29820 0.30715 0.33248 Eigenvalues --- 0.33261 0.33540 0.34119 0.34168 0.34427 Eigenvalues --- 0.34843 0.35074 0.35091 0.35135 0.35240 Eigenvalues --- 0.36395 0.38616 0.40026 0.42958 0.47392 Eigenvalues --- 0.69695 1.492181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.55128850D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.48540 -0.18909 -0.65106 0.23853 0.11621 Iteration 1 RMS(Cart)= 0.00283568 RMS(Int)= 0.00003770 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00003743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003743 Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 0.00003 0.00002 0.00004 0.00006 2.06006 R2 2.53850 0.03949 0.00000 0.00000 0.00000 2.53850 R3 2.87385 -0.00027 -0.00063 -0.00018 -0.00080 2.87305 R4 4.15656 0.00485 0.00000 0.00000 0.00000 4.15656 R5 2.05325 0.00002 0.00000 -0.00001 -0.00001 2.05325 R6 2.77263 -0.03532 0.00000 0.00000 0.00000 2.77263 R7 2.05320 0.00001 0.00015 -0.00007 0.00007 2.05328 R8 2.53850 0.03972 0.00000 0.00000 0.00000 2.53850 R9 2.06012 -0.00002 -0.00013 0.00007 -0.00007 2.06005 R10 2.87392 0.00005 0.00025 -0.00041 -0.00016 2.87377 R11 4.15740 0.00624 0.00000 0.00000 0.00000 4.15740 R12 2.07473 0.00023 0.00024 0.00036 0.00062 2.07535 R13 2.07447 0.00001 -0.00021 0.00020 -0.00001 2.07446 R14 2.93590 0.00036 0.00045 0.00015 0.00062 2.93652 R15 4.38324 -0.00018 -0.01991 -0.00695 -0.02681 4.35643 R16 2.07444 0.00000 -0.00014 0.00012 -0.00002 2.07442 R17 2.07467 0.00004 0.00027 -0.00012 0.00015 2.07482 R18 2.04507 -0.00001 -0.00003 0.00035 0.00033 2.04540 R19 2.51355 0.05686 0.00000 0.00000 0.00000 2.51355 R20 2.64777 -0.00208 -0.00181 0.00008 -0.00173 2.64604 R21 2.04622 -0.00006 -0.00025 0.00007 -0.00017 2.04605 R22 2.64599 -0.00156 0.00091 0.00017 0.00108 2.64707 R23 2.67970 0.00470 0.00153 0.00050 0.00202 2.68172 R24 2.68360 0.00397 -0.00104 -0.00057 -0.00162 2.68199 R25 2.06759 -0.00001 -0.00014 0.00004 -0.00010 2.06749 R26 2.08716 0.00000 -0.00010 0.00003 -0.00007 2.08709 A1 2.08044 -0.00006 -0.00037 0.00014 -0.00027 2.08017 A2 2.00681 0.00002 0.00037 0.00011 0.00044 2.00725 A3 2.10290 0.00010 0.00010 0.00029 0.00047 2.10337 A4 2.12509 0.00006 0.00017 -0.00029 -0.00013 2.12496 A5 2.04998 -0.00016 0.00005 -0.00029 -0.00021 2.04977 A6 2.07321 0.00011 -0.00009 0.00010 -0.00001 2.07320 A7 2.07349 0.00000 -0.00042 0.00011 -0.00033 2.07316 A8 2.04974 0.00007 0.00012 0.00018 0.00032 2.05006 A9 2.12511 -0.00002 -0.00013 -0.00005 -0.00019 2.12492 A10 2.08004 -0.00008 0.00025 -0.00012 0.00010 2.08014 A11 2.10134 -0.00007 0.00060 0.00014 0.00084 2.10217 A12 2.00750 0.00011 0.00022 -0.00010 0.00008 2.00758 A13 1.92619 -0.00025 -0.00102 -0.00074 -0.00176 1.92443 A14 1.88218 0.00031 0.00028 0.00099 0.00118 1.88336 A15 1.95932 -0.00001 0.00002 -0.00024 -0.00007 1.95926 A16 1.84227 -0.00029 0.00085 -0.00005 0.00082 1.84309 A17 1.93773 0.00063 0.00031 -0.00013 0.00008 1.93781 A18 1.91158 -0.00042 -0.00039 0.00024 -0.00015 1.91142 A19 1.73664 0.00179 0.00361 0.00147 0.00524 1.74188 A20 1.95915 0.00028 -0.00024 0.00017 0.00007 1.95922 A21 1.88382 -0.00013 0.00078 0.00003 0.00077 1.88459 A22 1.92236 0.00001 0.00036 -0.00023 0.00009 1.92245 A23 1.91215 -0.00017 -0.00030 -0.00013 -0.00046 1.91169 A24 1.93851 -0.00004 -0.00038 0.00002 -0.00041 1.93810 A25 1.84343 0.00004 -0.00020 0.00014 -0.00003 1.84339 A26 2.20645 0.00264 -0.00100 0.00031 -0.00070 2.20575 A27 2.01252 0.00333 0.00163 -0.00030 0.00131 2.01382 A28 1.91562 -0.00683 0.00114 -0.00027 0.00088 1.91650 A29 1.81109 0.00125 0.00322 0.00117 0.00445 1.81554 A30 2.20381 0.00282 0.00082 0.00054 0.00135 2.20517 A31 1.91671 -0.00733 -0.00093 0.00017 -0.00074 1.91597 A32 2.01345 0.00334 0.00002 -0.00021 -0.00020 2.01325 A33 1.83882 0.00284 -0.00049 0.00016 -0.00033 1.83849 A34 1.83826 0.00312 0.00009 0.00000 0.00009 1.83835 A35 1.86399 0.00838 -0.00008 -0.00004 -0.00013 1.86386 A36 1.91488 -0.00242 -0.00070 0.00013 -0.00057 1.91430 A37 1.92219 -0.00180 -0.00111 0.00003 -0.00108 1.92111 A38 1.91335 -0.00240 0.00045 0.00011 0.00056 1.91392 A39 1.92025 -0.00168 0.00099 -0.00012 0.00087 1.92112 A40 1.92813 0.00014 0.00044 -0.00010 0.00034 1.92846 D1 -0.11407 0.00001 -0.00029 -0.00023 -0.00052 -0.11459 D2 -2.97135 -0.00003 -0.00080 0.00167 0.00088 -2.97047 D3 -2.78328 -0.00015 -0.00063 -0.00154 -0.00216 -2.78544 D4 0.64262 -0.00020 -0.00115 0.00036 -0.00076 0.64186 D5 2.98776 0.00007 -0.00288 0.00026 -0.00262 2.98514 D6 -1.18643 -0.00006 -0.00287 0.00022 -0.00264 -1.18907 D7 0.81800 -0.00008 -0.00248 0.00029 -0.00220 0.81580 D8 -0.60740 0.00021 -0.00274 0.00152 -0.00123 -0.60863 D9 1.50159 0.00008 -0.00273 0.00148 -0.00125 1.50035 D10 -2.77716 0.00006 -0.00234 0.00155 -0.00081 -2.77797 D11 2.86437 0.00010 0.00054 -0.00072 -0.00020 2.86418 D12 -0.00185 -0.00003 0.00220 -0.00159 0.00061 -0.00124 D13 -0.00161 0.00007 0.00000 0.00118 0.00118 -0.00044 D14 -2.86784 -0.00007 0.00166 0.00031 0.00198 -2.86586 D15 2.97350 0.00027 -0.00182 0.00097 -0.00088 2.97262 D16 -0.64333 0.00022 0.00082 0.00076 0.00155 -0.64178 D17 0.11593 0.00012 -0.00007 0.00004 -0.00003 0.11590 D18 2.78229 0.00008 0.00258 -0.00016 0.00240 2.78469 D19 2.78933 0.00055 -0.00496 0.00026 -0.00471 2.78463 D20 -1.48969 0.00024 -0.00434 0.00036 -0.00400 -1.49369 D21 0.61760 -0.00008 -0.00462 0.00117 -0.00344 0.61416 D22 -0.80883 0.00046 -0.00242 0.00006 -0.00237 -0.81120 D23 1.19533 0.00015 -0.00180 0.00015 -0.00167 1.19367 D24 -2.98056 -0.00017 -0.00208 0.00096 -0.00111 -2.98167 D25 -0.61605 0.00084 0.00186 -0.00134 0.00035 -0.61570 D26 -2.64526 0.00076 0.00157 -0.00211 -0.00062 -2.64588 D27 1.56802 0.00110 0.00137 -0.00229 -0.00096 1.56705 D28 -0.00688 -0.00016 0.00508 -0.00217 0.00294 -0.00394 D29 -2.09946 -0.00006 0.00445 -0.00223 0.00223 -2.09723 D30 2.15389 0.00002 0.00510 -0.00233 0.00280 2.15669 D31 -2.17220 -0.00030 0.00617 -0.00093 0.00523 -2.16697 D32 2.01840 -0.00020 0.00554 -0.00098 0.00453 2.02292 D33 -0.01143 -0.00012 0.00619 -0.00109 0.00509 -0.00634 D34 2.08337 -0.00006 0.00519 -0.00092 0.00428 2.08765 D35 -0.00922 0.00004 0.00456 -0.00098 0.00357 -0.00564 D36 -2.03904 0.00012 0.00520 -0.00109 0.00413 -2.03491 D37 -0.31488 -0.00063 -0.00253 0.00276 0.00016 -0.31473 D38 -1.30855 -0.00282 0.00334 -0.00120 0.00218 -1.30638 D39 2.45354 0.00107 -0.00047 -0.00057 -0.00102 2.45252 D40 0.00272 -0.00037 -0.00522 -0.00010 -0.00533 -0.00261 D41 -2.54570 0.00118 -0.00497 -0.00091 -0.00589 -2.55159 D42 2.55171 -0.00132 -0.00139 -0.00072 -0.00211 2.54960 D43 0.00330 0.00023 -0.00114 -0.00154 -0.00267 0.00063 D44 2.43617 0.00025 0.00296 0.00094 0.00391 2.44008 D45 -0.18512 0.00085 0.00057 0.00125 0.00182 -0.18330 D46 0.17961 -0.00113 0.00144 0.00124 0.00268 0.18228 D47 -2.43982 -0.00009 0.00131 0.00026 0.00157 -2.43824 D48 0.29122 0.00091 0.00032 -0.00043 -0.00010 0.29112 D49 2.36369 0.00154 0.00043 -0.00025 0.00018 2.36387 D50 -1.79351 -0.00103 -0.00020 -0.00028 -0.00047 -1.79398 D51 -0.28931 -0.00077 -0.00102 -0.00040 -0.00142 -0.29073 D52 -2.36278 -0.00138 -0.00038 -0.00059 -0.00097 -2.36374 D53 1.79667 0.00108 -0.00186 -0.00045 -0.00231 1.79436 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.011802 0.001800 NO RMS Displacement 0.002835 0.001200 NO Predicted change in Energy=-4.320855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087216 -1.390236 -0.325454 2 1 0 0.156854 -2.463079 -0.145027 3 6 0 1.100322 -0.763213 -0.945908 4 1 0 2.030995 -1.273009 -1.179371 5 6 0 1.071746 0.703446 -0.974375 6 1 0 1.982177 1.239639 -1.227746 7 6 0 0.033920 1.314451 -0.379320 8 1 0 0.060807 2.395647 -0.242640 9 6 0 -1.359470 0.709219 -0.448485 10 1 0 -1.988172 1.108805 0.358465 11 1 0 -1.827973 1.046368 -1.382244 12 6 0 -1.328853 -0.844045 -0.414362 13 1 0 -1.788066 -1.240357 -1.329286 14 1 0 -1.936613 -1.232281 0.413520 15 6 0 0.404913 0.676000 1.693056 16 1 0 -0.407640 1.309524 2.024645 17 6 0 0.429602 -0.653637 1.718623 18 1 0 -0.358819 -1.303309 2.077235 19 8 0 1.691039 1.178980 1.924384 20 8 0 1.733938 -1.098728 1.969137 21 6 0 2.461916 0.062038 2.339179 22 1 0 3.427957 0.069917 1.825678 23 1 0 2.605749 0.086285 3.433945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090136 0.000000 3 C 1.343319 2.102638 0.000000 4 H 2.126310 2.449191 1.086531 0.000000 5 C 2.402895 3.398783 1.467214 2.206481 0.000000 6 H 3.364707 4.267811 2.206472 2.513588 1.086547 7 C 2.705748 3.786785 2.403107 3.365018 1.343318 8 H 3.786880 4.860655 3.399055 4.268272 2.102612 9 C 2.552596 3.529136 2.909650 3.994831 2.487450 10 H 3.319666 4.196784 3.839874 4.918504 3.362124 11 H 3.274415 4.217400 3.469854 4.506917 2.948275 12 C 1.520355 2.213851 2.487964 3.472438 2.910536 13 H 2.132328 2.584614 2.952529 3.822141 3.476041 14 H 2.160304 2.491875 3.360215 4.275614 3.837124 15 C 2.905967 3.646081 3.085298 3.833226 2.749657 16 H 3.613384 4.388469 3.923566 4.783528 3.398534 17 C 2.199558 2.611832 2.749836 3.368450 3.083223 18 H 2.445284 2.559186 3.400028 4.039506 3.922487 19 O 3.772915 4.461030 3.515628 3.970028 3.002076 20 O 2.839334 2.969569 3.001921 3.167290 3.514342 21 C 3.853384 4.226205 3.650586 3.787907 3.650153 22 H 4.233198 4.582561 3.713985 3.575651 3.713945 23 H 4.759852 5.030446 4.708616 4.843625 4.708220 6 7 8 9 10 6 H 0.000000 7 C 2.126295 0.000000 8 H 2.449173 1.090132 0.000000 9 C 3.472060 1.520731 2.214407 0.000000 10 H 4.277482 2.162284 2.493111 1.098227 0.000000 11 H 3.818176 2.131752 2.585873 1.097757 1.749179 12 C 3.995779 2.552936 3.529340 1.553940 2.201269 13 H 4.513915 3.278584 4.221333 2.181823 2.899501 14 H 4.915390 3.316239 4.193101 2.201266 2.342301 15 C 3.366978 2.200000 2.611994 2.774950 2.774042 16 H 4.036602 2.444186 2.557281 2.717115 2.305325 17 C 3.830937 2.903670 3.644268 3.123222 3.286619 18 H 4.782232 3.611312 4.386362 3.380951 3.380422 19 O 3.166128 2.841030 2.972192 3.893172 3.999202 20 O 3.968583 3.772102 4.461164 4.322354 4.617528 21 C 3.786800 3.854081 4.228101 4.774191 4.982191 22 H 3.575183 4.234427 4.585265 5.338538 5.706703 23 H 4.842565 4.760639 5.032609 5.584287 5.622120 11 12 13 14 15 11 H 0.000000 12 C 2.181646 0.000000 13 H 2.287687 1.097737 0.000000 14 H 2.903242 1.097947 1.749143 0.000000 15 C 3.818432 3.123730 4.197158 3.280472 0.000000 16 H 3.700471 3.381603 4.433544 3.375538 1.082379 17 C 4.195479 2.770929 3.814714 2.763531 1.330112 18 H 4.432537 2.712921 3.694738 2.293998 2.156048 19 O 4.830613 4.322281 5.342634 4.610505 1.400223 20 O 5.340450 3.889295 4.827438 3.988825 2.234321 21 C 5.763770 4.772096 5.763351 4.972976 2.241805 22 H 6.234503 5.336698 6.235184 5.698116 3.086053 23 H 6.616292 5.581762 6.614677 5.612008 2.867427 16 17 18 19 20 16 H 0.000000 17 C 2.156067 0.000000 18 H 2.613818 1.082721 0.000000 19 O 2.105125 2.234289 3.222893 0.000000 20 O 3.223215 1.400769 2.105510 2.278552 0.000000 21 C 3.144759 2.242226 3.144731 1.419108 1.419247 22 H 4.035842 3.086280 4.035927 2.063165 2.063011 23 H 3.544426 2.868000 3.544051 2.075922 2.076047 21 22 23 21 C 0.000000 22 H 1.094066 0.000000 23 H 1.104440 1.806327 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 1.043812 -1.352667 0.286601 2 1 0 0.894981 -2.430096 0.213166 3 6 0 0.780583 -0.732749 1.448891 4 1 0 0.324841 -1.255487 2.285308 5 6 0 0.779862 0.734464 1.447687 6 1 0 0.323225 1.258100 2.283074 7 6 0 1.043888 1.353081 0.284886 8 1 0 0.895942 2.430559 0.210446 9 6 0 2.068472 0.776269 -0.679552 10 1 0 1.903455 1.171381 -1.690867 11 1 0 3.058869 1.141267 -0.377954 12 6 0 2.066106 -0.777669 -0.680752 13 1 0 3.056961 -1.146407 -0.385345 14 1 0 1.893539 -1.170899 -1.691236 15 6 0 -0.697709 0.665633 -0.870213 16 1 0 -0.397830 1.307785 -1.688295 17 6 0 -0.696045 -0.664478 -0.869839 18 1 0 -0.396474 -1.306032 -1.688954 19 8 0 -1.763458 1.138999 -0.095147 20 8 0 -1.761717 -1.139553 -0.094725 21 6 0 -2.563049 -0.000751 0.179609 22 1 0 -2.854268 -0.001004 1.234204 23 1 0 -3.457353 -0.001527 -0.468471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9928738 1.0357575 0.9550930 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 656.4391902532 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= 9.74D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001765 -0.000118 -0.000290 Ang= -0.21 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) = -500.481784022 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0087 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 -0.030775255 -0.020276139 0.012938693 2 1 -0.000004290 -0.000011656 -0.000015853 3 6 0.029131690 0.053650206 -0.018848714 4 1 0.000006006 -0.000004307 0.000011323 5 6 0.031236927 -0.053092208 -0.016840388 6 1 -0.000006392 -0.000001593 -0.000005929 7 6 -0.031617246 0.019546049 0.012030991 8 1 -0.000009921 0.000000831 0.000004764 9 6 -0.000000388 0.000146120 0.000140297 10 1 0.000250927 -0.000012999 -0.000071836 11 1 -0.000013782 -0.000005230 0.000016942 12 6 -0.000010482 -0.000081266 0.000052168 13 1 -0.000009758 0.000003873 -0.000003142 14 1 -0.000005800 0.000004782 -0.000024551 15 6 -0.000367969 0.060295420 0.003802802 16 1 -0.000102957 0.000122380 0.000115875 17 6 0.002115446 -0.060407618 0.006524812 18 1 0.000042557 -0.000004572 -0.000007271 19 8 0.000138175 0.000129236 0.000075293 20 8 0.000031822 0.000099181 0.000109030 21 6 -0.000053602 -0.000143786 -0.000011337 22 1 0.000005477 0.000030415 -0.000001256 23 1 0.000018814 0.000012884 0.000007286 ------------------------------------------------------------------- Cartesian Forces: Max 0.060407618 RMS 0.016400338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056729330 RMS 0.008179286 Search for a local minimum. Step number 19 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -6.98D-06 DEPred=-4.32D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 4.0363D+00 1.0214D-01 Trust test= 1.61D+00 RLast= 3.40D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00707 0.01505 0.01591 0.01702 Eigenvalues --- 0.01796 0.02063 0.02379 0.02489 0.02656 Eigenvalues --- 0.03446 0.03648 0.04165 0.04923 0.05355 Eigenvalues --- 0.05867 0.06808 0.07755 0.08849 0.09168 Eigenvalues --- 0.09620 0.10052 0.11571 0.12238 0.12717 Eigenvalues --- 0.13714 0.14182 0.14585 0.15303 0.15547 Eigenvalues --- 0.16031 0.18660 0.20420 0.22696 0.23735 Eigenvalues --- 0.24973 0.26867 0.29686 0.30965 0.33253 Eigenvalues --- 0.33301 0.33609 0.34153 0.34216 0.34429 Eigenvalues --- 0.35035 0.35073 0.35120 0.35151 0.35803 Eigenvalues --- 0.36426 0.38742 0.38845 0.44422 0.47543 Eigenvalues --- 0.69600 1.568581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.52587217D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.11195 0.13783 -0.40174 0.00582 0.14615 Iteration 1 RMS(Cart)= 0.00163663 RMS(Int)= 0.00001143 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001127 Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06006 0.00001 0.00002 0.00000 0.00003 2.06009 R2 2.53850 0.03939 0.00000 0.00000 0.00000 2.53850 R3 2.87305 -0.00015 -0.00039 0.00017 -0.00021 2.87284 R4 4.15656 0.00498 0.00000 0.00000 0.00000 4.15656 R5 2.05325 0.00001 -0.00001 0.00001 0.00000 2.05325 R6 2.77263 -0.03523 0.00000 0.00000 0.00000 2.77263 R7 2.05328 0.00000 0.00003 -0.00004 0.00000 2.05327 R8 2.53850 0.03959 0.00000 0.00000 0.00000 2.53850 R9 2.06005 0.00000 -0.00002 0.00003 0.00001 2.06006 R10 2.87377 -0.00005 -0.00017 -0.00028 -0.00045 2.87332 R11 4.15740 0.00630 0.00000 0.00000 0.00000 4.15740 R12 2.07535 -0.00004 -0.00019 -0.00022 -0.00040 2.07495 R13 2.07446 -0.00001 -0.00006 0.00003 -0.00004 2.07442 R14 2.93652 0.00025 0.00026 -0.00001 0.00026 2.93678 R15 4.35643 0.00006 -0.01021 -0.00155 -0.01174 4.34469 R16 2.07442 0.00001 -0.00001 0.00001 0.00000 2.07442 R17 2.07482 -0.00002 0.00004 -0.00007 -0.00003 2.07479 R18 2.04540 -0.00002 0.00023 0.00003 0.00026 2.04566 R19 2.51355 0.05673 0.00000 0.00000 0.00000 2.51355 R20 2.64604 -0.00170 -0.00058 0.00045 -0.00012 2.64591 R21 2.04605 -0.00003 -0.00012 0.00001 -0.00011 2.04594 R22 2.64707 -0.00175 0.00042 -0.00011 0.00031 2.64738 R23 2.68172 0.00430 0.00074 -0.00014 0.00060 2.68233 R24 2.68199 0.00426 -0.00062 -0.00002 -0.00065 2.68134 R25 2.06749 0.00000 -0.00004 0.00004 0.00000 2.06748 R26 2.08709 0.00001 -0.00004 0.00004 0.00000 2.08709 A1 2.08017 0.00000 -0.00025 -0.00001 -0.00026 2.07991 A2 2.00725 0.00002 0.00026 -0.00018 0.00007 2.00732 A3 2.10337 0.00003 -0.00011 0.00011 0.00002 2.10339 A4 2.12496 0.00006 0.00002 0.00001 0.00003 2.12499 A5 2.04977 -0.00014 -0.00003 0.00010 0.00007 2.04984 A6 2.07320 0.00010 0.00002 0.00007 0.00008 2.07328 A7 2.07316 0.00002 -0.00008 0.00011 0.00003 2.07319 A8 2.05006 0.00006 -0.00003 -0.00013 -0.00015 2.04992 A9 2.12492 -0.00003 -0.00001 0.00001 -0.00001 2.12490 A10 2.08014 -0.00007 0.00002 -0.00004 -0.00003 2.08011 A11 2.10217 -0.00006 0.00082 0.00002 0.00086 2.10303 A12 2.00758 0.00010 -0.00021 -0.00012 -0.00035 2.00723 A13 1.92443 -0.00025 -0.00084 -0.00006 -0.00090 1.92353 A14 1.88336 0.00029 0.00041 0.00015 0.00053 1.88389 A15 1.95926 0.00003 0.00002 -0.00008 -0.00002 1.95923 A16 1.84309 -0.00027 0.00032 -0.00018 0.00014 1.84323 A17 1.93781 0.00058 0.00009 0.00021 0.00028 1.93809 A18 1.91142 -0.00041 0.00004 -0.00004 0.00000 1.91142 A19 1.74188 0.00172 0.00313 0.00002 0.00322 1.74510 A20 1.95922 0.00027 -0.00016 0.00008 -0.00004 1.95918 A21 1.88459 -0.00016 0.00022 -0.00017 0.00003 1.88463 A22 1.92245 -0.00001 0.00028 0.00005 0.00031 1.92276 A23 1.91169 -0.00014 -0.00010 -0.00008 -0.00019 1.91150 A24 1.93810 -0.00002 -0.00018 0.00014 -0.00006 1.93804 A25 1.84339 0.00003 -0.00003 -0.00003 -0.00006 1.84333 A26 2.20575 0.00275 -0.00029 -0.00002 -0.00031 2.20544 A27 2.01382 0.00322 0.00025 -0.00048 -0.00023 2.01359 A28 1.91650 -0.00683 0.00026 -0.00008 0.00019 1.91669 A29 1.81554 0.00159 0.00011 0.00057 0.00071 1.81626 A30 2.20517 0.00275 0.00054 -0.00005 0.00049 2.20566 A31 1.91597 -0.00734 -0.00024 0.00002 -0.00021 1.91576 A32 2.01325 0.00337 -0.00026 -0.00008 -0.00034 2.01291 A33 1.83849 0.00280 -0.00011 0.00000 -0.00011 1.83838 A34 1.83835 0.00316 0.00017 0.00005 0.00022 1.83857 A35 1.86386 0.00838 -0.00005 0.00008 0.00003 1.86389 A36 1.91430 -0.00242 -0.00041 0.00000 -0.00040 1.91390 A37 1.92111 -0.00176 -0.00044 0.00007 -0.00038 1.92074 A38 1.91392 -0.00241 0.00039 -0.00001 0.00039 1.91430 A39 1.92112 -0.00170 0.00039 0.00000 0.00039 1.92151 A40 1.92846 0.00012 0.00012 -0.00014 -0.00003 1.92843 D1 -0.11459 0.00000 -0.00020 -0.00027 -0.00047 -0.11505 D2 -2.97047 -0.00007 -0.00022 -0.00099 -0.00120 -2.97167 D3 -2.78544 -0.00013 -0.00004 -0.00004 -0.00007 -2.78551 D4 0.64186 -0.00020 -0.00006 -0.00075 -0.00081 0.64105 D5 2.98514 0.00008 -0.00261 0.00114 -0.00147 2.98367 D6 -1.18907 -0.00003 -0.00269 0.00098 -0.00170 -1.19077 D7 0.81580 -0.00008 -0.00246 0.00088 -0.00159 0.81421 D8 -0.60863 0.00020 -0.00289 0.00096 -0.00193 -0.61056 D9 1.50035 0.00009 -0.00297 0.00080 -0.00217 1.49818 D10 -2.77797 0.00004 -0.00274 0.00069 -0.00205 -2.78002 D11 2.86418 0.00010 0.00053 0.00043 0.00095 2.86513 D12 -0.00124 -0.00007 0.00098 0.00047 0.00145 0.00021 D13 -0.00044 0.00004 0.00051 -0.00026 0.00025 -0.00019 D14 -2.86586 -0.00013 0.00096 -0.00022 0.00074 -2.86512 D15 2.97262 0.00028 -0.00044 -0.00022 -0.00067 2.97195 D16 -0.64178 0.00022 0.00100 -0.00059 0.00040 -0.64138 D17 0.11590 0.00009 0.00003 -0.00020 -0.00016 0.11574 D18 2.78469 0.00004 0.00147 -0.00056 0.00090 2.78559 D19 2.78463 0.00052 -0.00437 0.00098 -0.00338 2.78125 D20 -1.49369 0.00023 -0.00421 0.00082 -0.00339 -1.49708 D21 0.61416 -0.00007 -0.00387 0.00082 -0.00305 0.61111 D22 -0.81120 0.00042 -0.00294 0.00065 -0.00229 -0.81349 D23 1.19367 0.00013 -0.00278 0.00049 -0.00230 1.19137 D24 -2.98167 -0.00016 -0.00245 0.00048 -0.00196 -2.98363 D25 -0.61570 0.00089 0.00226 -0.00134 0.00089 -0.61481 D26 -2.64588 0.00082 0.00203 -0.00138 0.00063 -2.64525 D27 1.56705 0.00116 0.00174 -0.00134 0.00040 1.56745 D28 -0.00394 -0.00015 0.00446 -0.00088 0.00359 -0.00035 D29 -2.09723 -0.00004 0.00436 -0.00066 0.00370 -2.09353 D30 2.15669 0.00002 0.00457 -0.00066 0.00392 2.16061 D31 -2.16697 -0.00028 0.00548 -0.00089 0.00458 -2.16239 D32 2.02292 -0.00016 0.00538 -0.00067 0.00469 2.02762 D33 -0.00634 -0.00010 0.00559 -0.00067 0.00491 -0.00143 D34 2.08765 -0.00004 0.00501 -0.00077 0.00425 2.09189 D35 -0.00564 0.00007 0.00491 -0.00055 0.00436 -0.00129 D36 -2.03491 0.00013 0.00512 -0.00055 0.00458 -2.03033 D37 -0.31473 -0.00044 -0.00306 0.00217 -0.00092 -0.31565 D38 -1.30638 -0.00271 0.00201 -0.00183 0.00018 -1.30620 D39 2.45252 0.00119 0.00146 -0.00067 0.00079 2.45331 D40 -0.00261 -0.00032 0.00000 0.00004 0.00005 -0.00257 D41 -2.55159 0.00128 0.00006 0.00026 0.00031 -2.55127 D42 2.54960 -0.00133 0.00053 -0.00118 -0.00065 2.54895 D43 0.00063 0.00027 0.00058 -0.00096 -0.00038 0.00025 D44 2.44008 0.00022 -0.00006 -0.00004 -0.00010 2.43998 D45 -0.18330 0.00079 -0.00032 0.00088 0.00056 -0.18274 D46 0.18228 -0.00120 -0.00049 0.00064 0.00015 0.18243 D47 -2.43824 -0.00008 -0.00075 0.00082 0.00008 -2.43817 D48 0.29112 0.00089 0.00002 -0.00047 -0.00045 0.29067 D49 2.36387 0.00152 0.00024 -0.00042 -0.00019 2.36369 D50 -1.79398 -0.00105 -0.00017 -0.00056 -0.00073 -1.79471 D51 -0.29073 -0.00079 0.00031 -0.00011 0.00020 -0.29053 D52 -2.36374 -0.00141 0.00061 -0.00016 0.00045 -2.36329 D53 1.79436 0.00110 -0.00004 0.00003 -0.00002 1.79434 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.007323 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy=-1.309606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086838 -1.390471 -0.325510 2 1 0 0.156218 -2.463370 -0.145230 3 6 0 1.100427 -0.763844 -0.945576 4 1 0 2.031141 -1.273876 -1.178364 5 6 0 1.071773 0.702787 -0.975388 6 1 0 1.982150 1.238821 -1.229279 7 6 0 0.034162 1.314125 -0.380299 8 1 0 0.061245 2.395369 -0.243999 9 6 0 -1.359316 0.709424 -0.447049 10 1 0 -1.985026 1.108186 0.362340 11 1 0 -1.830551 1.048044 -1.378876 12 6 0 -1.328961 -0.844031 -0.415294 13 1 0 -1.787044 -1.238662 -1.331507 14 1 0 -1.938066 -1.233404 0.411043 15 6 0 0.404950 0.675774 1.692145 16 1 0 -0.408098 1.309120 2.023315 17 6 0 0.429903 -0.653844 1.718443 18 1 0 -0.358155 -1.303869 2.077042 19 8 0 1.690596 1.179379 1.924383 20 8 0 1.734435 -1.098299 1.969970 21 6 0 2.461762 0.062495 2.339886 22 1 0 3.427998 0.070996 1.826764 23 1 0 2.605168 0.087579 3.434691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090150 0.000000 3 C 1.343319 2.102492 0.000000 4 H 2.126327 2.448999 1.086532 0.000000 5 C 2.402949 3.398816 1.467214 2.206532 0.000000 6 H 3.364845 4.267951 2.206488 2.513690 1.086545 7 C 2.705663 3.786770 2.403002 3.364905 1.343318 8 H 3.786803 4.860671 3.398932 4.268124 2.102601 9 C 2.552585 3.529102 2.910221 3.995435 2.487846 10 H 3.317988 4.195064 3.838641 4.917071 3.361233 11 H 3.276021 4.218906 3.472941 4.510453 2.950507 12 C 1.520244 2.213809 2.487881 3.472366 2.910304 13 H 2.132254 2.585233 2.951590 3.821417 3.474029 14 H 2.160421 2.491643 3.360557 4.275799 3.837989 15 C 2.905425 3.645825 3.084439 3.832161 2.749748 16 H 3.612441 4.387793 3.922645 4.782521 3.398511 17 C 2.199558 2.612004 2.749309 3.367476 3.083694 18 H 2.444949 2.558811 3.399310 4.038230 3.922842 19 O 3.773352 4.461753 3.515833 3.970072 3.003124 20 O 2.840628 2.971238 3.002371 3.167154 3.515417 21 C 3.854310 4.227449 3.651072 3.788060 3.651449 22 H 4.234563 4.584356 3.714891 3.576407 3.715240 23 H 4.760854 5.031952 4.709130 4.843897 4.709413 6 7 8 9 10 6 H 0.000000 7 C 2.126287 0.000000 8 H 2.449134 1.090137 0.000000 9 C 3.472396 1.520493 2.213962 0.000000 10 H 4.276541 2.161260 2.492331 1.098014 0.000000 11 H 3.820401 2.131927 2.584980 1.097738 1.749089 12 C 3.995534 2.552835 3.529267 1.554076 2.201429 13 H 4.511673 3.276937 4.219600 2.181802 2.901037 14 H 4.916365 3.317501 4.194558 2.201331 2.342567 15 C 3.367388 2.200000 2.612239 2.773070 2.768997 16 H 4.037028 2.443967 2.557524 2.714249 2.299112 17 C 3.831542 2.904174 3.644830 3.122364 3.282628 18 H 4.782683 3.611970 4.387196 3.380342 3.377118 19 O 3.167669 2.841389 2.972423 3.891852 3.994402 20 O 3.969721 3.772861 4.461719 4.322168 4.613831 21 C 3.788497 3.854766 4.228622 4.773485 4.977758 22 H 3.576827 4.234929 4.585389 5.338182 5.702730 23 H 4.844185 4.761159 5.032911 5.583165 5.617015 11 12 13 14 15 11 H 0.000000 12 C 2.181750 0.000000 13 H 2.287611 1.097735 0.000000 14 H 2.901788 1.097932 1.749091 0.000000 15 C 3.816703 3.123708 4.196710 3.282668 0.000000 16 H 3.696814 3.380956 4.432552 3.377078 1.082519 17 C 4.195171 2.771751 3.815634 2.766308 1.330112 18 H 4.432022 2.713974 3.696510 2.297094 2.156261 19 O 4.829829 4.322731 5.342446 4.612907 1.400157 20 O 5.341412 3.890826 4.829106 3.991963 2.234290 21 C 5.764065 4.773089 5.764069 4.975769 2.241909 22 H 6.235631 5.337860 6.235908 5.700909 3.085887 23 H 6.615778 5.582800 6.615670 5.615018 2.867647 16 17 18 19 20 16 H 0.000000 17 C 2.156019 0.000000 18 H 2.614019 1.082664 0.000000 19 O 2.105027 2.234383 3.222919 0.000000 20 O 3.223191 1.400932 2.105387 2.278556 0.000000 21 C 3.144899 2.242272 3.144513 1.419426 1.418903 22 H 4.035742 3.086373 4.035820 2.063155 2.062987 23 H 3.544562 2.868274 3.544097 2.075933 2.076028 21 22 23 21 C 0.000000 22 H 1.094065 0.000000 23 H 1.104442 1.806309 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 1.044349 -1.352817 0.285696 2 1 0 0.895949 -2.430289 0.211808 3 6 0 0.780595 -0.733770 1.448331 4 1 0 0.324537 -1.257125 2.284191 5 6 0 0.780692 0.733443 1.448522 6 1 0 0.324518 1.256565 2.284482 7 6 0 1.044279 1.352846 0.286040 8 1 0 0.896307 2.430381 0.212413 9 6 0 2.067100 0.777014 -0.680476 10 1 0 1.898077 1.171534 -1.691129 11 1 0 3.057920 1.143531 -0.382201 12 6 0 2.066864 -0.777062 -0.680798 13 1 0 3.057928 -1.144079 -0.383959 14 1 0 1.896286 -1.171032 -1.691315 15 6 0 -0.697295 0.665664 -0.869251 16 1 0 -0.396978 1.307995 -1.687217 17 6 0 -0.696151 -0.664447 -0.869668 18 1 0 -0.396836 -1.306023 -1.688784 19 8 0 -1.763351 1.139212 -0.094836 20 8 0 -1.762531 -1.139345 -0.095125 21 6 0 -2.563450 -0.000715 0.179348 22 1 0 -2.854944 -0.000780 1.233866 23 1 0 -3.457607 -0.000542 -0.468940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9928409 1.0356109 0.9549710 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 656.4256387101 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= 9.74D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000227 -0.000055 -0.000022 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) = -500.481785665 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0087 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 -0.030646291 -0.020336257 0.012925414 2 1 -0.000009344 -0.000001713 0.000007154 3 6 0.029111953 0.053635135 -0.018976210 4 1 -0.000002041 -0.000003515 0.000004439 5 6 0.031230222 -0.053154289 -0.016753541 6 1 -0.000009023 0.000004500 -0.000005138 7 6 -0.031532189 0.019601312 0.012069297 8 1 0.000004225 0.000007543 0.000003012 9 6 0.000018053 0.000022060 0.000031255 10 1 0.000099749 -0.000002184 -0.000010997 11 1 -0.000014625 0.000001432 0.000002556 12 6 -0.000057189 0.000035201 0.000065304 13 1 0.000011705 -0.000012167 -0.000006363 14 1 0.000011469 0.000001517 -0.000004954 15 6 -0.000463637 0.060412905 0.003923719 16 1 -0.000034114 0.000070692 0.000087042 17 6 0.002191487 -0.060367186 0.006562425 18 1 -0.000000520 0.000006657 0.000004850 19 8 0.000204390 -0.000001688 0.000077602 20 8 -0.000090961 -0.000028259 0.000010213 21 6 -0.000052488 0.000136224 -0.000022563 22 1 0.000012152 -0.000007890 -0.000001076 23 1 0.000017016 -0.000020032 0.000006561 ------------------------------------------------------------------- Cartesian Forces: Max 0.060412905 RMS 0.016403963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056670566 RMS 0.008175721 Search for a local minimum. Step number 20 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -1.64D-06 DEPred=-1.31D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 4.0363D+00 5.9996D-02 Trust test= 1.25D+00 RLast= 2.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00648 0.01493 0.01587 0.01713 Eigenvalues --- 0.01867 0.02058 0.02338 0.02469 0.02598 Eigenvalues --- 0.03337 0.03636 0.04198 0.04774 0.05357 Eigenvalues --- 0.05774 0.06811 0.07733 0.08698 0.09155 Eigenvalues --- 0.09674 0.10054 0.11815 0.12171 0.12712 Eigenvalues --- 0.13679 0.14217 0.14598 0.15324 0.15493 Eigenvalues --- 0.15872 0.18050 0.20163 0.23226 0.23684 Eigenvalues --- 0.24626 0.27134 0.30002 0.30904 0.33201 Eigenvalues --- 0.33253 0.33442 0.34152 0.34206 0.34434 Eigenvalues --- 0.35033 0.35073 0.35099 0.35124 0.35817 Eigenvalues --- 0.36434 0.38615 0.39470 0.45763 0.47349 Eigenvalues --- 0.68115 1.563961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.51744811D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.22916 -0.15427 -0.16620 0.06931 0.02200 Iteration 1 RMS(Cart)= 0.00075554 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 0.00000 0.00001 0.00000 0.00001 2.06009 R2 2.53850 0.03936 0.00000 0.00000 0.00000 2.53850 R3 2.87284 -0.00005 -0.00007 0.00010 0.00004 2.87288 R4 4.15656 0.00496 0.00000 0.00000 0.00000 4.15656 R5 2.05325 0.00000 0.00001 -0.00001 0.00000 2.05325 R6 2.77263 -0.03525 0.00000 0.00000 0.00000 2.77263 R7 2.05327 0.00000 -0.00001 0.00000 -0.00001 2.05326 R8 2.53850 0.03961 0.00000 0.00000 0.00000 2.53850 R9 2.06006 0.00001 0.00001 0.00002 0.00003 2.06009 R10 2.87332 0.00006 -0.00013 -0.00009 -0.00022 2.87310 R11 4.15740 0.00630 0.00000 0.00000 0.00000 4.15740 R12 2.07495 0.00018 -0.00006 -0.00004 -0.00010 2.07485 R13 2.07442 0.00001 0.00000 0.00000 0.00001 2.07443 R14 2.93678 0.00024 0.00005 -0.00002 0.00004 2.93681 R15 4.34469 0.00007 -0.00389 -0.00107 -0.00496 4.33973 R16 2.07442 0.00001 0.00001 0.00001 0.00002 2.07444 R17 2.07479 -0.00001 -0.00002 -0.00002 -0.00004 2.07475 R18 2.04566 -0.00020 0.00015 0.00004 0.00019 2.04585 R19 2.51355 0.05667 0.00000 0.00000 0.00000 2.51355 R20 2.64591 -0.00170 0.00003 0.00031 0.00034 2.64626 R21 2.04594 0.00000 -0.00003 0.00001 -0.00002 2.04592 R22 2.64738 -0.00184 0.00007 -0.00017 -0.00009 2.64728 R23 2.68233 0.00421 0.00017 -0.00020 -0.00004 2.68229 R24 2.68134 0.00439 -0.00022 0.00015 -0.00008 2.68126 R25 2.06748 0.00001 0.00001 0.00002 0.00003 2.06751 R26 2.08709 0.00001 0.00000 0.00002 0.00003 2.08712 A1 2.07991 0.00003 -0.00006 0.00010 0.00004 2.07996 A2 2.00732 0.00003 0.00009 -0.00010 0.00000 2.00732 A3 2.10339 -0.00002 -0.00007 0.00007 0.00000 2.10339 A4 2.12499 0.00006 0.00001 -0.00008 -0.00006 2.12493 A5 2.04984 -0.00017 0.00000 -0.00003 -0.00004 2.04981 A6 2.07328 0.00011 0.00004 0.00000 0.00004 2.07332 A7 2.07319 -0.00001 0.00002 0.00006 0.00008 2.07328 A8 2.04992 0.00013 -0.00006 0.00006 0.00000 2.04992 A9 2.12490 -0.00006 -0.00003 0.00000 -0.00003 2.12488 A10 2.08011 -0.00008 -0.00006 0.00001 -0.00005 2.08007 A11 2.10303 -0.00008 0.00038 0.00012 0.00050 2.10353 A12 2.00723 0.00012 -0.00016 0.00009 -0.00007 2.00717 A13 1.92353 -0.00022 -0.00036 -0.00021 -0.00057 1.92295 A14 1.88389 0.00031 0.00030 0.00009 0.00039 1.88428 A15 1.95923 -0.00004 -0.00002 0.00001 -0.00001 1.95923 A16 1.84323 -0.00032 0.00005 0.00001 0.00006 1.84329 A17 1.93809 0.00064 -0.00001 0.00005 0.00003 1.93812 A18 1.91142 -0.00039 0.00006 0.00006 0.00012 1.91154 A19 1.74510 0.00179 0.00161 0.00015 0.00177 1.74687 A20 1.95918 0.00035 -0.00003 0.00002 -0.00001 1.95918 A21 1.88463 -0.00023 -0.00004 -0.00013 -0.00017 1.88445 A22 1.92276 -0.00001 0.00014 -0.00008 0.00006 1.92281 A23 1.91150 -0.00013 -0.00004 0.00009 0.00005 1.91155 A24 1.93804 -0.00005 -0.00006 0.00008 0.00001 1.93805 A25 1.84333 0.00005 0.00004 0.00002 0.00005 1.84339 A26 2.20544 0.00260 0.00009 0.00007 0.00016 2.20560 A27 2.01359 0.00339 -0.00029 -0.00016 -0.00046 2.01314 A28 1.91669 -0.00683 -0.00012 -0.00008 -0.00020 1.91649 A29 1.81626 0.00123 -0.00063 0.00018 -0.00044 1.81581 A30 2.20566 0.00269 0.00016 -0.00009 0.00007 2.20572 A31 1.91576 -0.00729 0.00010 0.00006 0.00017 1.91592 A32 2.01291 0.00341 -0.00021 0.00002 -0.00019 2.01273 A33 1.83838 0.00280 0.00006 0.00001 0.00006 1.83844 A34 1.83857 0.00311 0.00005 0.00001 0.00006 1.83863 A35 1.86389 0.00838 0.00001 0.00006 0.00006 1.86395 A36 1.91390 -0.00238 -0.00013 0.00008 -0.00004 1.91386 A37 1.92074 -0.00174 -0.00003 0.00012 0.00008 1.92082 A38 1.91430 -0.00244 0.00014 -0.00011 0.00004 1.91434 A39 1.92151 -0.00173 0.00005 -0.00007 -0.00003 1.92149 A40 1.92843 0.00012 -0.00003 -0.00008 -0.00011 1.92832 D1 -0.11505 -0.00001 -0.00009 -0.00004 -0.00013 -0.11518 D2 -2.97167 -0.00005 -0.00030 0.00039 0.00009 -2.97158 D3 -2.78551 -0.00013 -0.00002 -0.00019 -0.00022 -2.78573 D4 0.64105 -0.00017 -0.00023 0.00024 0.00000 0.64106 D5 2.98367 0.00008 -0.00127 0.00041 -0.00085 2.98282 D6 -1.19077 -0.00003 -0.00136 0.00045 -0.00091 -1.19168 D7 0.81421 -0.00010 -0.00126 0.00036 -0.00091 0.81330 D8 -0.61056 0.00019 -0.00136 0.00061 -0.00076 -0.61132 D9 1.49818 0.00009 -0.00146 0.00065 -0.00081 1.49737 D10 -2.78002 0.00002 -0.00136 0.00055 -0.00081 -2.78083 D11 2.86513 0.00007 0.00054 -0.00040 0.00013 2.86526 D12 0.00021 -0.00012 0.00081 -0.00089 -0.00008 0.00013 D13 -0.00019 0.00004 0.00034 0.00002 0.00036 0.00017 D14 -2.86512 -0.00015 0.00062 -0.00047 0.00015 -2.86496 D15 2.97195 0.00029 -0.00026 0.00011 -0.00015 2.97180 D16 -0.64138 0.00022 0.00009 0.00066 0.00075 -0.64063 D17 0.11574 0.00008 0.00002 -0.00041 -0.00039 0.11534 D18 2.78559 0.00001 0.00037 0.00014 0.00051 2.78610 D19 2.78125 0.00057 -0.00196 0.00012 -0.00184 2.77940 D20 -1.49708 0.00024 -0.00193 0.00007 -0.00186 -1.49894 D21 0.61111 -0.00006 -0.00166 0.00021 -0.00145 0.60966 D22 -0.81349 0.00045 -0.00161 0.00063 -0.00098 -0.81447 D23 1.19137 0.00012 -0.00157 0.00058 -0.00100 1.19037 D24 -2.98363 -0.00019 -0.00130 0.00072 -0.00059 -2.98421 D25 -0.61481 0.00088 0.00126 -0.00066 0.00060 -0.61421 D26 -2.64525 0.00080 0.00106 -0.00067 0.00039 -2.64486 D27 1.56745 0.00112 0.00096 -0.00077 0.00020 1.56765 D28 -0.00035 -0.00018 0.00214 -0.00077 0.00137 0.00103 D29 -2.09353 -0.00003 0.00223 -0.00068 0.00156 -2.09197 D30 2.16061 0.00002 0.00225 -0.00080 0.00145 2.16206 D31 -2.16239 -0.00034 0.00264 -0.00053 0.00210 -2.16029 D32 2.02762 -0.00019 0.00273 -0.00044 0.00229 2.02990 D33 -0.00143 -0.00014 0.00275 -0.00056 0.00218 0.00075 D34 2.09189 -0.00009 0.00255 -0.00060 0.00194 2.09384 D35 -0.00129 0.00007 0.00264 -0.00051 0.00213 0.00084 D36 -2.03033 0.00012 0.00266 -0.00064 0.00202 -2.02831 D37 -0.31565 -0.00058 -0.00182 0.00088 -0.00094 -0.31658 D38 -1.30620 -0.00264 0.00081 -0.00078 0.00004 -1.30616 D39 2.45331 0.00120 0.00147 -0.00041 0.00106 2.45438 D40 -0.00257 -0.00039 0.00099 0.00017 0.00117 -0.00140 D41 -2.55127 0.00116 0.00098 0.00016 0.00114 -2.55013 D42 2.54895 -0.00129 0.00031 -0.00021 0.00010 2.54906 D43 0.00025 0.00026 0.00030 -0.00023 0.00007 0.00032 D44 2.43998 0.00020 -0.00052 0.00003 -0.00050 2.43948 D45 -0.18274 0.00079 -0.00006 0.00028 0.00022 -0.18253 D46 0.18243 -0.00120 -0.00039 0.00005 -0.00033 0.18210 D47 -2.43817 -0.00010 -0.00052 0.00008 -0.00043 -2.43860 D48 0.29067 0.00088 -0.00017 -0.00024 -0.00041 0.29026 D49 2.36369 0.00149 -0.00006 -0.00028 -0.00034 2.36334 D50 -1.79471 -0.00103 -0.00021 -0.00025 -0.00046 -1.79517 D51 -0.29053 -0.00079 0.00035 0.00010 0.00045 -0.29008 D52 -2.36329 -0.00144 0.00042 0.00002 0.00044 -2.36285 D53 1.79434 0.00112 0.00034 0.00023 0.00057 1.79492 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003594 0.001800 NO RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-3.546351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087052 -1.390475 -0.325656 2 1 0 0.156484 -2.463325 -0.145076 3 6 0 1.100589 -0.763923 -0.945882 4 1 0 2.031368 -1.273961 -1.178404 5 6 0 1.071828 0.702700 -0.975945 6 1 0 1.982074 1.238830 -1.230079 7 6 0 0.034150 1.314067 -0.381001 8 1 0 0.061262 2.395337 -0.244777 9 6 0 -1.359268 0.709379 -0.446455 10 1 0 -1.983444 1.107748 0.364242 11 1 0 -1.832094 1.048548 -1.377280 12 6 0 -1.328792 -0.844109 -0.415490 13 1 0 -1.786454 -1.238365 -1.332089 14 1 0 -1.938108 -1.233963 0.410437 15 6 0 0.404847 0.675879 1.691510 16 1 0 -0.407972 1.309596 2.022855 17 6 0 0.429745 -0.653730 1.718317 18 1 0 -0.358507 -1.303652 2.076641 19 8 0 1.690651 1.179336 1.924291 20 8 0 1.733993 -1.098337 1.970771 21 6 0 2.461479 0.062432 2.340297 22 1 0 3.427807 0.070575 1.827308 23 1 0 2.604855 0.087841 3.435113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090154 0.000000 3 C 1.343319 2.102520 0.000000 4 H 2.126292 2.448988 1.086533 0.000000 5 C 2.402923 3.398810 1.467214 2.206558 0.000000 6 H 3.364868 4.268016 2.206537 2.513806 1.086539 7 C 2.705625 3.786728 2.403003 3.364909 1.343318 8 H 3.786763 4.860617 3.398922 4.268105 2.102586 9 C 2.552610 3.529076 2.910488 3.995722 2.488098 10 H 3.317232 4.194193 3.838077 4.916401 3.360781 11 H 3.276868 4.219717 3.474447 4.512198 2.951853 12 C 1.520263 2.213826 2.487898 3.472388 2.910275 13 H 2.132151 2.585446 2.951147 3.821079 3.473376 14 H 2.160463 2.491433 3.360687 4.275833 3.838285 15 C 2.905128 3.645454 3.084303 3.831951 2.749709 16 H 3.612607 4.387877 3.922836 4.782594 3.398667 17 C 2.199558 2.611808 2.749570 3.367621 3.084027 18 H 2.444809 2.558532 3.399400 4.038280 3.922957 19 O 3.773290 4.461494 3.516010 3.970072 3.003580 20 O 2.841010 2.971286 3.003315 3.168056 3.516438 21 C 3.854368 4.227237 3.651556 3.788430 3.652197 22 H 4.234449 4.583940 3.715227 3.576608 3.715972 23 H 4.761106 5.031971 4.709718 4.844371 4.710166 6 7 8 9 10 6 H 0.000000 7 C 2.126265 0.000000 8 H 2.449051 1.090155 0.000000 9 C 3.472600 1.520377 2.213828 0.000000 10 H 4.276024 2.160704 2.491909 1.097963 0.000000 11 H 3.821747 2.132120 2.584801 1.097741 1.749089 12 C 3.995500 2.552748 3.529221 1.554095 2.201430 13 H 4.510954 3.276289 4.219015 2.181866 2.901825 14 H 4.916689 3.317925 4.195068 2.201339 2.342605 15 C 3.367528 2.200000 2.612239 2.772024 2.766240 16 H 4.037191 2.444180 2.557571 2.713433 2.296487 17 C 3.832043 2.904454 3.645041 3.121678 3.280214 18 H 4.782984 3.612012 4.387221 3.379324 3.374548 19 O 3.168362 2.841921 2.972948 3.891439 3.992224 20 O 3.971063 3.773591 4.462336 4.321930 4.611625 21 C 3.789635 3.855383 4.229196 4.773116 4.975422 22 H 3.578069 4.235541 4.586031 5.337991 5.700695 23 H 4.845271 4.761815 5.033487 5.582755 5.614530 11 12 13 14 15 11 H 0.000000 12 C 2.181858 0.000000 13 H 2.287815 1.097746 0.000000 14 H 2.901211 1.097910 1.749118 0.000000 15 C 3.815790 3.123350 4.196222 3.282999 0.000000 16 H 3.695563 3.381106 4.432602 3.378002 1.082618 17 C 4.194805 2.771611 3.815536 2.766577 1.330112 18 H 4.431013 2.713549 3.696314 2.297005 2.156288 19 O 4.829824 4.322723 5.342241 4.613421 1.400339 20 O 5.341866 3.890954 4.829289 3.992163 2.234381 21 C 5.764336 4.773084 5.763977 4.976080 2.242092 22 H 6.236374 5.337791 6.235673 5.701086 3.085955 23 H 6.615784 5.582943 6.615787 5.615545 2.868097 16 17 18 19 20 16 H 0.000000 17 C 2.156192 0.000000 18 H 2.614269 1.082653 0.000000 19 O 2.104971 2.234377 3.222963 0.000000 20 O 3.223177 1.400882 2.105213 2.278560 0.000000 21 C 3.144827 2.242251 3.144523 1.419406 1.418863 22 H 4.035667 3.086239 4.035696 2.063121 2.062994 23 H 3.544614 2.868522 3.544463 2.075986 2.075986 21 22 23 21 C 0.000000 22 H 1.094081 0.000000 23 H 1.104456 1.806263 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 1.044257 -1.352781 0.286065 2 1 0 0.895541 -2.430222 0.212300 3 6 0 0.780916 -0.733510 1.448674 4 1 0 0.324764 -1.256654 2.284616 5 6 0 0.781333 0.733703 1.448603 6 1 0 0.325611 1.257151 2.284598 7 6 0 1.044865 1.352844 0.285969 8 1 0 0.896960 2.430395 0.212182 9 6 0 2.066486 0.776718 -0.681458 10 1 0 1.895286 1.170551 -1.691958 11 1 0 3.057731 1.143824 -0.385314 12 6 0 2.066674 -0.777377 -0.680771 13 1 0 3.057761 -1.143990 -0.383469 14 1 0 1.896335 -1.172054 -1.691029 15 6 0 -0.696960 0.665619 -0.868921 16 1 0 -0.397072 1.308101 -1.687057 17 6 0 -0.696205 -0.664492 -0.869403 18 1 0 -0.396750 -1.306168 -1.688376 19 8 0 -1.763338 1.139240 -0.094667 20 8 0 -1.762925 -1.139319 -0.095377 21 6 0 -2.563567 -0.000608 0.179362 22 1 0 -2.854999 -0.000766 1.233914 23 1 0 -3.457849 -0.000230 -0.468777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9926432 1.0355470 0.9549603 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 656.4163166122 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= 9.74D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole2_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 -0.000068 0.000034 Ang= 0.01 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) = -500.481786139 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0087 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 -0.030647246 -0.020346935 0.012955059 2 1 -0.000008797 0.000000171 -0.000005124 3 6 0.029116046 0.053631920 -0.018954719 4 1 -0.000002018 -0.000000547 -0.000003877 5 6 0.031196392 -0.053162444 -0.016772920 6 1 -0.000007317 0.000003127 -0.000005374 7 6 -0.031463081 0.019629219 0.012112307 8 1 0.000003122 -0.000001150 -0.000005392 9 6 0.000001887 -0.000006556 0.000016491 10 1 0.000036750 -0.000004396 -0.000012248 11 1 -0.000002678 -0.000002502 -0.000001992 12 6 -0.000039740 0.000041833 0.000026665 13 1 0.000006049 -0.000001589 -0.000001055 14 1 0.000006068 -0.000000620 -0.000001174 15 6 -0.000363732 0.060504692 0.004023905 16 1 -0.000006999 0.000011751 0.000041165 17 6 0.002150178 -0.060361145 0.006577972 18 1 -0.000009219 0.000012276 0.000008488 19 8 0.000132692 -0.000036311 0.000040576 20 8 -0.000098297 -0.000048272 -0.000023910 21 6 -0.000016897 0.000167824 -0.000014555 22 1 0.000008310 -0.000013195 -0.000001545 23 1 0.000008525 -0.000017152 0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.060504692 RMS 0.016407756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.056656193 RMS 0.008173989 Search for a local minimum. Step number 21 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -4.74D-07 DEPred=-3.55D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 9.30D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00128 0.00710 0.01429 0.01592 0.01706 Eigenvalues --- 0.01836 0.02031 0.02172 0.02545 0.02573 Eigenvalues --- 0.03223 0.03669 0.04173 0.04660 0.05352 Eigenvalues --- 0.05654 0.06826 0.07705 0.08631 0.09158 Eigenvalues --- 0.09601 0.09996 0.11675 0.12058 0.12686 Eigenvalues --- 0.13874 0.14231 0.14596 0.14872 0.15352 Eigenvalues --- 0.15716 0.17350 0.19956 0.23435 0.23606 Eigenvalues --- 0.24814 0.26642 0.29843 0.30955 0.33203 Eigenvalues --- 0.33252 0.33469 0.34141 0.34251 0.34424 Eigenvalues --- 0.35038 0.35074 0.35080 0.35135 0.35865 Eigenvalues --- 0.36444 0.38341 0.40360 0.41901 0.47426 Eigenvalues --- 0.66627 1.450441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.51530920D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.51214 -0.49494 -0.09896 0.10243 -0.02067 Iteration 1 RMS(Cart)= 0.00028650 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R2 2.53850 0.03936 0.00000 0.00000 0.00000 2.53850 R3 2.87288 -0.00005 0.00007 0.00007 0.00014 2.87302 R4 4.15656 0.00496 0.00000 0.00000 0.00000 4.15656 R5 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R6 2.77263 -0.03525 0.00000 0.00000 0.00000 2.77263 R7 2.05326 0.00000 -0.00001 -0.00001 -0.00002 2.05325 R8 2.53850 0.03960 0.00000 0.00000 0.00000 2.53850 R9 2.06009 0.00000 0.00002 -0.00002 0.00000 2.06009 R10 2.87310 0.00010 -0.00011 -0.00001 -0.00012 2.87298 R11 4.15740 0.00627 0.00000 0.00000 0.00000 4.15740 R12 2.07485 0.00023 -0.00011 -0.00001 -0.00012 2.07473 R13 2.07443 0.00000 0.00000 0.00002 0.00002 2.07445 R14 2.93681 0.00023 -0.00002 -0.00007 -0.00009 2.93673 R15 4.33973 0.00011 -0.00076 -0.00008 -0.00084 4.33889 R16 2.07444 0.00000 0.00001 -0.00001 0.00000 2.07444 R17 2.07475 0.00000 -0.00003 0.00000 -0.00003 2.07472 R18 2.04585 -0.00026 0.00006 0.00001 0.00007 2.04592 R19 2.51355 0.05666 0.00000 0.00000 0.00000 2.51355 R20 2.64626 -0.00177 0.00028 0.00015 0.00044 2.64669 R21 2.04592 0.00000 0.00000 0.00001 0.00001 2.04593 R22 2.64728 -0.00184 -0.00011 -0.00012 -0.00023 2.64705 R23 2.68229 0.00421 -0.00015 -0.00013 -0.00028 2.68201 R24 2.68126 0.00442 0.00007 0.00014 0.00021 2.68147 R25 2.06751 0.00001 0.00002 0.00001 0.00003 2.06755 R26 2.08712 0.00000 0.00002 0.00000 0.00002 2.08714 A1 2.07996 0.00003 0.00003 -0.00002 0.00001 2.07997 A2 2.00732 0.00004 -0.00004 -0.00006 -0.00011 2.00721 A3 2.10339 -0.00004 -0.00002 0.00004 0.00003 2.10342 A4 2.12493 0.00006 -0.00002 0.00002 0.00000 2.12493 A5 2.04981 -0.00016 0.00000 0.00003 0.00003 2.04984 A6 2.07332 0.00010 0.00002 0.00003 0.00005 2.07337 A7 2.07328 -0.00002 0.00006 0.00002 0.00009 2.07336 A8 2.04992 0.00014 -0.00002 -0.00003 -0.00005 2.04987 A9 2.12488 -0.00007 0.00000 0.00000 0.00000 2.12488 A10 2.08007 -0.00007 -0.00002 -0.00007 -0.00009 2.07998 A11 2.10353 -0.00011 0.00019 -0.00011 0.00008 2.10361 A12 2.00717 0.00013 -0.00003 0.00000 -0.00003 2.00713 A13 1.92295 -0.00021 -0.00017 0.00006 -0.00011 1.92284 A14 1.88428 0.00030 0.00010 0.00000 0.00010 1.88439 A15 1.95923 -0.00004 0.00000 0.00000 0.00000 1.95923 A16 1.84329 -0.00032 -0.00003 0.00003 0.00000 1.84329 A17 1.93812 0.00063 0.00003 -0.00003 0.00000 1.93812 A18 1.91154 -0.00040 0.00006 -0.00005 0.00002 1.91156 A19 1.74687 0.00178 0.00046 -0.00002 0.00044 1.74731 A20 1.95918 0.00036 -0.00001 0.00002 0.00001 1.95919 A21 1.88445 -0.00022 -0.00013 0.00001 -0.00012 1.88433 A22 1.92281 -0.00002 0.00002 0.00000 0.00002 1.92283 A23 1.91155 -0.00014 0.00005 -0.00006 0.00000 1.91154 A24 1.93805 -0.00005 0.00004 0.00003 0.00007 1.93812 A25 1.84339 0.00005 0.00002 0.00000 0.00002 1.84341 A26 2.20560 0.00256 0.00009 0.00000 0.00008 2.20568 A27 2.01314 0.00343 -0.00028 -0.00001 -0.00029 2.01284 A28 1.91649 -0.00681 -0.00013 -0.00012 -0.00024 1.91625 A29 1.81581 0.00122 -0.00037 -0.00002 -0.00040 1.81542 A30 2.20572 0.00269 -0.00005 -0.00009 -0.00015 2.20558 A31 1.91592 -0.00730 0.00010 0.00009 0.00021 1.91613 A32 2.01273 0.00343 -0.00007 0.00006 -0.00001 2.01271 A33 1.83844 0.00281 0.00004 0.00009 0.00013 1.83857 A34 1.83863 0.00310 0.00003 -0.00001 0.00002 1.83865 A35 1.86395 0.00837 0.00004 -0.00001 0.00002 1.86398 A36 1.91386 -0.00238 0.00002 0.00012 0.00014 1.91400 A37 1.92082 -0.00174 0.00010 0.00012 0.00021 1.92104 A38 1.91434 -0.00244 -0.00002 -0.00008 -0.00009 1.91425 A39 1.92149 -0.00173 -0.00006 -0.00013 -0.00019 1.92130 A40 1.92832 0.00013 -0.00008 -0.00002 -0.00010 1.92822 D1 -0.11518 -0.00001 -0.00004 -0.00007 -0.00012 -0.11529 D2 -2.97158 -0.00006 -0.00003 -0.00042 -0.00044 -2.97202 D3 -2.78573 -0.00012 0.00004 0.00003 0.00007 -2.78565 D4 0.64106 -0.00017 0.00006 -0.00031 -0.00025 0.64080 D5 2.98282 0.00008 -0.00013 0.00048 0.00035 2.98317 D6 -1.19168 -0.00002 -0.00015 0.00043 0.00027 -1.19141 D7 0.81330 -0.00010 -0.00019 0.00043 0.00024 0.81354 D8 -0.61132 0.00019 -0.00019 0.00039 0.00020 -0.61112 D9 1.49737 0.00008 -0.00021 0.00033 0.00012 1.49749 D10 -2.78083 0.00001 -0.00025 0.00034 0.00009 -2.78075 D11 2.86526 0.00008 0.00004 0.00025 0.00029 2.86555 D12 0.00013 -0.00010 -0.00015 0.00030 0.00015 0.00027 D13 0.00017 0.00004 0.00006 -0.00009 -0.00002 0.00015 D14 -2.86496 -0.00015 -0.00013 -0.00004 -0.00016 -2.86513 D15 2.97180 0.00029 -0.00001 0.00003 0.00002 2.97182 D16 -0.64063 0.00020 0.00030 -0.00038 -0.00008 -0.64071 D17 0.11534 0.00009 -0.00021 0.00008 -0.00013 0.11521 D18 2.78610 0.00000 0.00010 -0.00033 -0.00024 2.78586 D19 2.77940 0.00057 -0.00050 0.00045 -0.00004 2.77936 D20 -1.49894 0.00025 -0.00056 0.00052 -0.00004 -1.49898 D21 0.60966 -0.00007 -0.00041 0.00046 0.00005 0.60971 D22 -0.81447 0.00044 -0.00020 0.00004 -0.00016 -0.81463 D23 1.19037 0.00012 -0.00027 0.00011 -0.00016 1.19021 D24 -2.98421 -0.00020 -0.00012 0.00005 -0.00007 -2.98428 D25 -0.61421 0.00089 0.00012 -0.00050 -0.00038 -0.61459 D26 -2.64486 0.00081 0.00010 -0.00054 -0.00045 -2.64530 D27 1.56765 0.00114 0.00002 -0.00048 -0.00046 1.56719 D28 0.00103 -0.00017 0.00035 -0.00042 -0.00007 0.00096 D29 -2.09197 -0.00003 0.00048 -0.00040 0.00008 -2.09189 D30 2.16206 0.00003 0.00040 -0.00039 0.00002 2.16208 D31 -2.16029 -0.00034 0.00055 -0.00047 0.00008 -2.16020 D32 2.02990 -0.00020 0.00068 -0.00045 0.00023 2.03013 D33 0.00075 -0.00014 0.00060 -0.00043 0.00017 0.00092 D34 2.09384 -0.00009 0.00052 -0.00045 0.00007 2.09391 D35 0.00084 0.00006 0.00065 -0.00044 0.00022 0.00106 D36 -2.02831 0.00012 0.00057 -0.00042 0.00016 -2.02815 D37 -0.31658 -0.00057 -0.00023 0.00084 0.00062 -0.31596 D38 -1.30616 -0.00263 -0.00026 -0.00089 -0.00115 -1.30731 D39 2.45438 0.00117 0.00039 -0.00060 -0.00020 2.45417 D40 -0.00140 -0.00042 0.00079 0.00012 0.00090 -0.00049 D41 -2.55013 0.00110 0.00082 -0.00002 0.00081 -2.54933 D42 2.54906 -0.00127 0.00011 -0.00014 -0.00003 2.54903 D43 0.00032 0.00026 0.00015 -0.00027 -0.00012 0.00020 D44 2.43948 0.00022 -0.00044 0.00007 -0.00036 2.43911 D45 -0.18253 0.00079 0.00003 0.00029 0.00031 -0.18221 D46 0.18210 -0.00120 -0.00028 0.00012 -0.00016 0.18194 D47 -2.43860 -0.00010 -0.00024 0.00006 -0.00018 -2.43878 D48 0.29026 0.00088 -0.00020 -0.00021 -0.00041 0.28985 D49 2.36334 0.00149 -0.00019 -0.00024 -0.00043 2.36291 D50 -1.79517 -0.00102 -0.00021 -0.00011 -0.00032 -1.79549 D51 -0.29008 -0.00079 0.00028 0.00006 0.00034 -0.28974 D52 -2.36285 -0.00144 0.00025 -0.00004 0.00021 -2.36264 D53 1.79492 0.00111 0.00039 0.00013 0.00051 1.79543 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-1.401372D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0394 ! ! R3 R(1,12) 1.5203 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1996 -DE/DX = 0.005 ! ! R5 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4672 -DE/DX = -0.0352 ! ! R7 R(5,6) 1.0865 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3433 -DE/DX = 0.0396 ! ! R9 R(7,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5204 -DE/DX = 0.0001 ! ! R11 R(7,15) 2.2 -DE/DX = 0.0063 ! ! R12 R(9,10) 1.098 -DE/DX = 0.0002 ! ! R13 R(9,11) 1.0977 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5541 -DE/DX = 0.0002 ! ! R15 R(10,16) 2.2965 -DE/DX = 0.0001 ! ! R16 R(12,13) 1.0977 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0979 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0826 -DE/DX = -0.0003 ! ! R19 R(15,17) 1.3301 -DE/DX = 0.0567 ! ! R20 R(15,19) 1.4003 -DE/DX = -0.0018 ! ! R21 R(17,18) 1.0827 -DE/DX = 0.0 ! ! R22 R(17,20) 1.4009 -DE/DX = -0.0018 ! ! R23 R(19,21) 1.4194 -DE/DX = 0.0042 ! ! R24 R(20,21) 1.4189 -DE/DX = 0.0044 ! ! R25 R(21,22) 1.0941 -DE/DX = 0.0 ! ! R26 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.1727 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.0107 -DE/DX = 0.0 ! ! A3 A(3,1,12) 120.5154 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.7495 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 117.4454 -DE/DX = -0.0002 ! ! A6 A(4,3,5) 118.7924 -DE/DX = 0.0001 ! ! A7 A(3,5,6) 118.79 -DE/DX = 0.0 ! ! A8 A(3,5,7) 117.4517 -DE/DX = 0.0001 ! ! A9 A(6,5,7) 121.7464 -DE/DX = -0.0001 ! ! A10 A(5,7,8) 119.179 -DE/DX = -0.0001 ! ! A11 A(5,7,9) 120.5235 -DE/DX = -0.0001 ! ! A12 A(8,7,9) 115.0022 -DE/DX = 0.0001 ! ! A13 A(7,9,10) 110.1771 -DE/DX = -0.0002 ! ! A14 A(7,9,11) 107.9616 -DE/DX = 0.0003 ! ! A15 A(7,9,12) 112.2554 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.6125 -DE/DX = -0.0003 ! ! A17 A(10,9,12) 111.0462 -DE/DX = 0.0006 ! ! A18 A(11,9,12) 109.5234 -DE/DX = -0.0004 ! ! A19 A(9,10,16) 100.0883 -DE/DX = 0.0018 ! ! A20 A(1,12,9) 112.2525 -DE/DX = 0.0004 ! ! A21 A(1,12,13) 107.9713 -DE/DX = -0.0002 ! ! A22 A(1,12,14) 110.1691 -DE/DX = 0.0 ! ! A23 A(9,12,13) 109.5237 -DE/DX = -0.0001 ! ! A24 A(9,12,14) 111.0421 -DE/DX = -0.0001 ! ! A25 A(13,12,14) 105.6183 -DE/DX = 0.0001 ! ! A26 A(16,15,17) 126.3716 -DE/DX = 0.0026 ! ! A27 A(16,15,19) 115.3442 -DE/DX = 0.0034 ! ! A28 A(17,15,19) 109.8069 -DE/DX = -0.0068 ! ! A29 A(10,16,15) 104.0384 -DE/DX = 0.0012 ! ! A30 A(15,17,18) 126.3787 -DE/DX = 0.0027 ! ! A31 A(15,17,20) 109.7743 -DE/DX = -0.0073 ! ! A32 A(18,17,20) 115.3208 -DE/DX = 0.0034 ! ! A33 A(15,19,21) 105.335 -DE/DX = 0.0028 ! ! A34 A(17,20,21) 105.3459 -DE/DX = 0.0031 ! ! A35 A(19,21,20) 106.7965 -DE/DX = 0.0084 ! ! A36 A(19,21,22) 109.6561 -DE/DX = -0.0024 ! ! A37 A(19,21,23) 110.055 -DE/DX = -0.0017 ! ! A38 A(20,21,22) 109.6839 -DE/DX = -0.0024 ! ! A39 A(20,21,23) 110.0931 -DE/DX = -0.0017 ! ! A40 A(22,21,23) 110.4846 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -6.5993 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -170.2588 -DE/DX = -0.0001 ! ! D3 D(12,1,3,4) -159.6105 -DE/DX = -0.0001 ! ! D4 D(12,1,3,5) 36.73 -DE/DX = -0.0002 ! ! D5 D(2,1,12,9) 170.9028 -DE/DX = 0.0001 ! ! D6 D(2,1,12,13) -68.2782 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 46.5989 -DE/DX = -0.0001 ! ! D8 D(3,1,12,9) -35.026 -DE/DX = 0.0002 ! ! D9 D(3,1,12,13) 85.7931 -DE/DX = 0.0001 ! ! D10 D(3,1,12,14) -159.3299 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 164.1676 -DE/DX = 0.0001 ! ! D12 D(1,3,5,7) 0.0072 -DE/DX = -0.0001 ! ! D13 D(4,3,5,6) 0.01 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -164.1504 -DE/DX = -0.0001 ! ! D15 D(3,5,7,8) 170.2714 -DE/DX = 0.0003 ! ! D16 D(3,5,7,9) -36.7055 -DE/DX = 0.0002 ! ! D17 D(6,5,7,8) 6.6087 -DE/DX = 0.0001 ! ! D18 D(6,5,7,9) 159.6318 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 159.2481 -DE/DX = 0.0006 ! ! D20 D(5,7,9,11) -85.8831 -DE/DX = 0.0003 ! ! D21 D(5,7,9,12) 34.9309 -DE/DX = -0.0001 ! ! D22 D(8,7,9,10) -46.6657 -DE/DX = 0.0004 ! ! D23 D(8,7,9,11) 68.2032 -DE/DX = 0.0001 ! ! D24 D(8,7,9,12) -170.9829 -DE/DX = -0.0002 ! ! D25 D(7,9,10,16) -35.1916 -DE/DX = 0.0009 ! ! D26 D(11,9,10,16) -151.5391 -DE/DX = 0.0008 ! ! D27 D(12,9,10,16) 89.8198 -DE/DX = 0.0011 ! ! D28 D(7,9,12,1) 0.0587 -DE/DX = -0.0002 ! ! D29 D(7,9,12,13) -119.8611 -DE/DX = 0.0 ! ! D30 D(7,9,12,14) 123.8771 -DE/DX = 0.0 ! ! D31 D(10,9,12,1) -123.7752 -DE/DX = -0.0003 ! ! D32 D(10,9,12,13) 116.3049 -DE/DX = -0.0002 ! ! D33 D(10,9,12,14) 0.0432 -DE/DX = -0.0001 ! ! D34 D(11,9,12,1) 119.968 -DE/DX = -0.0001 ! ! D35 D(11,9,12,13) 0.0481 -DE/DX = 0.0001 ! ! D36 D(11,9,12,14) -116.2136 -DE/DX = 0.0001 ! ! D37 D(9,10,16,15) -18.1389 -DE/DX = -0.0006 ! ! D38 D(17,15,16,10) -74.8375 -DE/DX = -0.0026 ! ! D39 D(19,15,16,10) 140.6255 -DE/DX = 0.0012 ! ! D40 D(16,15,17,18) -0.08 -DE/DX = -0.0004 ! ! D41 D(16,15,17,20) -146.1119 -DE/DX = 0.0011 ! ! D42 D(19,15,17,18) 146.0502 -DE/DX = -0.0013 ! ! D43 D(19,15,17,20) 0.0183 -DE/DX = 0.0003 ! ! D44 D(16,15,19,21) 139.7716 -DE/DX = 0.0002 ! ! D45 D(17,15,19,21) -10.458 -DE/DX = 0.0008 ! ! D46 D(15,17,20,21) 10.4336 -DE/DX = -0.0012 ! ! D47 D(18,17,20,21) -139.7215 -DE/DX = -0.0001 ! ! D48 D(15,19,21,20) 16.6307 -DE/DX = 0.0009 ! ! D49 D(15,19,21,22) 135.4095 -DE/DX = 0.0015 ! ! D50 D(15,19,21,23) -102.8555 -DE/DX = -0.001 ! ! D51 D(17,20,21,19) -16.6204 -DE/DX = -0.0008 ! ! D52 D(17,20,21,22) -135.3812 -DE/DX = -0.0014 ! ! D53 D(17,20,21,23) 102.8411 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087052 -1.390475 -0.325656 2 1 0 0.156484 -2.463325 -0.145076 3 6 0 1.100589 -0.763923 -0.945882 4 1 0 2.031368 -1.273961 -1.178404 5 6 0 1.071828 0.702700 -0.975945 6 1 0 1.982074 1.238830 -1.230079 7 6 0 0.034150 1.314067 -0.381001 8 1 0 0.061262 2.395337 -0.244777 9 6 0 -1.359268 0.709379 -0.446455 10 1 0 -1.983444 1.107748 0.364242 11 1 0 -1.832094 1.048548 -1.377280 12 6 0 -1.328792 -0.844109 -0.415490 13 1 0 -1.786454 -1.238365 -1.332089 14 1 0 -1.938108 -1.233963 0.410437 15 6 0 0.404847 0.675879 1.691510 16 1 0 -0.407972 1.309596 2.022855 17 6 0 0.429745 -0.653730 1.718317 18 1 0 -0.358507 -1.303652 2.076641 19 8 0 1.690651 1.179336 1.924291 20 8 0 1.733993 -1.098337 1.970771 21 6 0 2.461479 0.062432 2.340297 22 1 0 3.427807 0.070575 1.827308 23 1 0 2.604855 0.087841 3.435113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090154 0.000000 3 C 1.343319 2.102520 0.000000 4 H 2.126292 2.448988 1.086533 0.000000 5 C 2.402923 3.398810 1.467214 2.206558 0.000000 6 H 3.364868 4.268016 2.206537 2.513806 1.086539 7 C 2.705625 3.786728 2.403003 3.364909 1.343318 8 H 3.786763 4.860617 3.398922 4.268105 2.102586 9 C 2.552610 3.529076 2.910488 3.995722 2.488098 10 H 3.317232 4.194193 3.838077 4.916401 3.360781 11 H 3.276868 4.219717 3.474447 4.512198 2.951853 12 C 1.520263 2.213826 2.487898 3.472388 2.910275 13 H 2.132151 2.585446 2.951147 3.821079 3.473376 14 H 2.160463 2.491433 3.360687 4.275833 3.838285 15 C 2.905128 3.645454 3.084303 3.831951 2.749709 16 H 3.612607 4.387877 3.922836 4.782594 3.398667 17 C 2.199558 2.611808 2.749570 3.367621 3.084027 18 H 2.444809 2.558532 3.399400 4.038280 3.922957 19 O 3.773290 4.461494 3.516010 3.970072 3.003580 20 O 2.841010 2.971286 3.003315 3.168056 3.516438 21 C 3.854368 4.227237 3.651556 3.788430 3.652197 22 H 4.234449 4.583940 3.715227 3.576608 3.715972 23 H 4.761106 5.031971 4.709718 4.844371 4.710166 6 7 8 9 10 6 H 0.000000 7 C 2.126265 0.000000 8 H 2.449051 1.090155 0.000000 9 C 3.472600 1.520377 2.213828 0.000000 10 H 4.276024 2.160704 2.491909 1.097963 0.000000 11 H 3.821747 2.132120 2.584801 1.097741 1.749089 12 C 3.995500 2.552748 3.529221 1.554095 2.201430 13 H 4.510954 3.276289 4.219015 2.181866 2.901825 14 H 4.916689 3.317925 4.195068 2.201339 2.342605 15 C 3.367528 2.200000 2.612239 2.772024 2.766240 16 H 4.037191 2.444180 2.557571 2.713433 2.296487 17 C 3.832043 2.904454 3.645041 3.121678 3.280214 18 H 4.782984 3.612012 4.387221 3.379324 3.374548 19 O 3.168362 2.841921 2.972948 3.891439 3.992224 20 O 3.971063 3.773591 4.462336 4.321930 4.611625 21 C 3.789635 3.855383 4.229196 4.773116 4.975422 22 H 3.578069 4.235541 4.586031 5.337991 5.700695 23 H 4.845271 4.761815 5.033487 5.582755 5.614530 11 12 13 14 15 11 H 0.000000 12 C 2.181858 0.000000 13 H 2.287815 1.097746 0.000000 14 H 2.901211 1.097910 1.749118 0.000000 15 C 3.815790 3.123350 4.196222 3.282999 0.000000 16 H 3.695563 3.381106 4.432602 3.378002 1.082618 17 C 4.194805 2.771611 3.815536 2.766577 1.330112 18 H 4.431013 2.713549 3.696314 2.297005 2.156288 19 O 4.829824 4.322723 5.342241 4.613421 1.400339 20 O 5.341866 3.890954 4.829289 3.992163 2.234381 21 C 5.764336 4.773084 5.763977 4.976080 2.242092 22 H 6.236374 5.337791 6.235673 5.701086 3.085955 23 H 6.615784 5.582943 6.615787 5.615545 2.868097 16 17 18 19 20 16 H 0.000000 17 C 2.156192 0.000000 18 H 2.614269 1.082653 0.000000 19 O 2.104971 2.234377 3.222963 0.000000 20 O 3.223177 1.400882 2.105213 2.278560 0.000000 21 C 3.144827 2.242251 3.144523 1.419406 1.418863 22 H 4.035667 3.086239 4.035696 2.063121 2.062994 23 H 3.544614 2.868522 3.544463 2.075986 2.075986 21 22 23 21 C 0.000000 22 H 1.094081 0.000000 23 H 1.104456 1.806263 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 1.044257 -1.352781 0.286065 2 1 0 0.895541 -2.430222 0.212300 3 6 0 0.780916 -0.733510 1.448674 4 1 0 0.324764 -1.256654 2.284616 5 6 0 0.781333 0.733703 1.448603 6 1 0 0.325611 1.257151 2.284598 7 6 0 1.044865 1.352844 0.285969 8 1 0 0.896960 2.430395 0.212182 9 6 0 2.066486 0.776718 -0.681458 10 1 0 1.895286 1.170551 -1.691958 11 1 0 3.057731 1.143824 -0.385314 12 6 0 2.066674 -0.777377 -0.680771 13 1 0 3.057761 -1.143990 -0.383469 14 1 0 1.896335 -1.172054 -1.691029 15 6 0 -0.696960 0.665619 -0.868921 16 1 0 -0.397072 1.308101 -1.687057 17 6 0 -0.696205 -0.664492 -0.869403 18 1 0 -0.396750 -1.306168 -1.688376 19 8 0 -1.763338 1.139240 -0.094667 20 8 0 -1.762925 -1.139319 -0.095377 21 6 0 -2.563567 -0.000608 0.179362 22 1 0 -2.854999 -0.000766 1.233914 23 1 0 -3.457849 -0.000230 -0.468777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9926432 1.0355470 0.9549603 ********************************************************************** 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 -- -19.16495 -19.16491 -10.28357 -10.23158 -10.23069 Alpha occ. eigenvalues -- -10.18612 -10.18593 -10.18260 -10.18258 -10.16949 Alpha occ. eigenvalues -- -10.16915 -1.10112 -1.00150 -0.83724 -0.76820 Alpha occ. eigenvalues -- -0.73856 -0.73451 -0.64587 -0.61208 -0.60386 Alpha occ. eigenvalues -- -0.58191 -0.53056 -0.50068 -0.49656 -0.47170 Alpha occ. eigenvalues -- -0.45432 -0.44591 -0.44126 -0.41003 -0.40464 Alpha occ. eigenvalues -- -0.38946 -0.38000 -0.36248 -0.35105 -0.34748 Alpha occ. eigenvalues -- -0.32786 -0.32399 -0.31223 -0.26974 -0.20673 Alpha occ. eigenvalues -- -0.19449 Alpha virt. eigenvalues -- 0.00760 0.01473 0.07923 0.10875 0.11317 Alpha virt. eigenvalues -- 0.11963 0.13140 0.13583 0.15210 0.15286 Alpha virt. eigenvalues -- 0.17202 0.17254 0.17490 0.18283 0.20009 Alpha virt. eigenvalues -- 0.20300 0.21406 0.24117 0.24131 0.24941 Alpha virt. eigenvalues -- 0.29877 0.32931 0.33904 0.38534 0.42153 Alpha virt. eigenvalues -- 0.46408 0.48416 0.48864 0.50453 0.53031 Alpha virt. eigenvalues -- 0.53655 0.55054 0.56499 0.57367 0.58381 Alpha virt. eigenvalues -- 0.59389 0.61029 0.62667 0.64941 0.65989 Alpha virt. eigenvalues -- 0.67971 0.70159 0.72658 0.75058 0.75739 Alpha virt. eigenvalues -- 0.78456 0.81311 0.82041 0.82736 0.82981 Alpha virt. eigenvalues -- 0.84491 0.85038 0.85830 0.86883 0.88642 Alpha virt. eigenvalues -- 0.88798 0.89334 0.89509 0.90753 0.91926 Alpha virt. eigenvalues -- 0.94887 0.96118 0.97690 0.99394 1.02195 Alpha virt. eigenvalues -- 1.04584 1.08685 1.12749 1.14263 1.15666 Alpha virt. eigenvalues -- 1.16136 1.21274 1.22187 1.26612 1.29879 Alpha virt. eigenvalues -- 1.33558 1.33575 1.41040 1.43076 1.45780 Alpha virt. eigenvalues -- 1.46825 1.49237 1.54967 1.57845 1.60026 Alpha virt. eigenvalues -- 1.63761 1.66156 1.68685 1.73376 1.75828 Alpha virt. eigenvalues -- 1.78266 1.79825 1.85378 1.87931 1.89531 Alpha virt. eigenvalues -- 1.90751 1.95535 1.97287 1.97608 1.99687 Alpha virt. eigenvalues -- 2.01771 2.02502 2.03211 2.09223 2.09585 Alpha virt. eigenvalues -- 2.11247 2.15962 2.19087 2.20068 2.24434 Alpha virt. eigenvalues -- 2.27656 2.28013 2.28501 2.32810 2.34803 Alpha virt. eigenvalues -- 2.37626 2.40238 2.45001 2.47048 2.47735 Alpha virt. eigenvalues -- 2.50004 2.54754 2.59494 2.60002 2.63984 Alpha virt. eigenvalues -- 2.65686 2.68714 2.71542 2.72248 2.76666 Alpha virt. eigenvalues -- 2.77475 2.81576 2.89946 2.91707 2.94885 Alpha virt. eigenvalues -- 3.12161 3.16957 4.02803 4.13929 4.14619 Alpha virt. eigenvalues -- 4.22156 4.29053 4.38231 4.42290 4.46545 Alpha virt. eigenvalues -- 4.51931 4.62649 4.89918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993910 0.363394 0.575024 -0.049706 -0.040904 0.005450 2 H 0.363394 0.612260 -0.040247 -0.008670 0.007209 -0.000145 3 C 0.575024 -0.040247 4.879464 0.367070 0.500309 -0.047201 4 H -0.049706 -0.008670 0.367070 0.607564 -0.047201 -0.005915 5 C -0.040904 0.007209 0.500309 -0.047201 4.879306 0.367070 6 H 0.005450 -0.000145 -0.047201 -0.005915 0.367070 0.607563 7 C -0.018684 0.000211 -0.040911 0.005449 0.575078 -0.049709 8 H 0.000211 -0.000001 0.007207 -0.000145 -0.040239 -0.008669 9 C -0.037197 0.005300 -0.030336 -0.000049 -0.026103 0.005797 10 H 0.001642 -0.000168 0.000854 0.000014 0.004032 -0.000196 11 H 0.001990 -0.000112 0.001960 -0.000002 -0.006636 -0.000058 12 C 0.369497 -0.053027 -0.026120 0.005797 -0.030311 -0.000049 13 H -0.031995 -0.000541 -0.006648 -0.000058 0.001965 -0.000002 14 H -0.038449 -0.001370 0.004039 -0.000196 0.000853 0.000014 15 C -0.009507 0.001475 -0.032158 0.000363 -0.018287 -0.000129 16 H 0.001967 -0.000067 0.001341 0.000015 0.000191 -0.000130 17 C 0.115858 -0.011455 -0.018312 -0.000128 -0.032176 0.000363 18 H -0.029413 -0.000390 0.000196 -0.000130 0.001341 0.000015 19 O -0.000113 -0.000021 0.002808 -0.000015 0.001460 0.000594 20 O -0.025270 0.000890 0.001454 0.000594 0.002798 -0.000015 21 C 0.001290 -0.000102 0.002285 0.000129 0.002280 0.000128 22 H 0.000286 0.000005 -0.000041 0.000101 -0.000041 0.000101 23 H -0.000129 -0.000001 0.000201 0.000002 0.000200 0.000002 7 8 9 10 11 12 1 C -0.018684 0.000211 -0.037197 0.001642 0.001990 0.369497 2 H 0.000211 -0.000001 0.005300 -0.000168 -0.000112 -0.053027 3 C -0.040911 0.007207 -0.030336 0.000854 0.001960 -0.026120 4 H 0.005449 -0.000145 -0.000049 0.000014 -0.000002 0.005797 5 C 0.575078 -0.040239 -0.026103 0.004032 -0.006636 -0.030311 6 H -0.049709 -0.008669 0.005797 -0.000196 -0.000058 -0.000049 7 C 4.994066 0.363383 0.369473 -0.038462 -0.031981 -0.037223 8 H 0.363383 0.612280 -0.053036 -0.001357 -0.000547 0.005298 9 C 0.369473 -0.053036 5.081270 0.357130 0.368478 0.332658 10 H -0.038462 -0.001357 0.357130 0.624172 -0.042447 -0.029348 11 H -0.031981 -0.000547 0.368478 -0.042447 0.596407 -0.033893 12 C -0.037223 0.005298 0.332658 -0.029348 -0.033893 5.081149 13 H 0.001985 -0.000112 -0.033908 0.004622 -0.010274 0.368489 14 H 0.001650 -0.000168 -0.029354 -0.011248 0.004616 0.357149 15 C 0.115816 -0.011444 -0.020408 -0.005059 0.002401 -0.011606 16 H -0.029438 -0.000392 -0.002902 0.008631 -0.000254 0.000242 17 C -0.009457 0.001475 -0.011640 0.000577 0.000485 -0.020472 18 H 0.001966 -0.000067 0.000238 -0.000575 0.000014 -0.002889 19 O -0.025241 0.000884 0.000547 0.000165 -0.000030 0.000226 20 O -0.000113 -0.000021 0.000225 -0.000005 -0.000001 0.000550 21 C 0.001285 -0.000102 0.000004 -0.000013 0.000001 0.000004 22 H 0.000285 0.000005 -0.000004 -0.000001 0.000000 -0.000004 23 H -0.000129 -0.000001 0.000005 0.000001 0.000000 0.000005 13 14 15 16 17 18 1 C -0.031995 -0.038449 -0.009507 0.001967 0.115858 -0.029413 2 H -0.000541 -0.001370 0.001475 -0.000067 -0.011455 -0.000390 3 C -0.006648 0.004039 -0.032158 0.001341 -0.018312 0.000196 4 H -0.000058 -0.000196 0.000363 0.000015 -0.000128 -0.000130 5 C 0.001965 0.000853 -0.018287 0.000191 -0.032176 0.001341 6 H -0.000002 0.000014 -0.000129 -0.000130 0.000363 0.000015 7 C 0.001985 0.001650 0.115816 -0.029438 -0.009457 0.001966 8 H -0.000112 -0.000168 -0.011444 -0.000392 0.001475 -0.000067 9 C -0.033908 -0.029354 -0.020408 -0.002902 -0.011640 0.000238 10 H 0.004622 -0.011248 -0.005059 0.008631 0.000577 -0.000575 11 H -0.010274 0.004616 0.002401 -0.000254 0.000485 0.000014 12 C 0.368489 0.357149 -0.011606 0.000242 -0.020472 -0.002889 13 H 0.596419 -0.042436 0.000482 0.000014 0.002406 -0.000254 14 H -0.042436 0.624126 0.000577 -0.000572 -0.005053 0.008615 15 C 0.000482 0.000577 4.937527 0.366496 0.507438 -0.048398 16 H 0.000014 -0.000572 0.366496 0.572957 -0.048457 -0.001157 17 C 0.002406 -0.005053 0.507438 -0.048457 4.938328 0.366430 18 H -0.000254 0.008615 -0.048398 -0.001157 0.366430 0.572947 19 O -0.000001 -0.000005 0.229965 -0.035570 -0.039807 0.002285 20 O -0.000030 0.000165 -0.039755 0.002286 0.229789 -0.035550 21 C 0.000001 -0.000013 -0.061343 0.005497 -0.061388 0.005491 22 H 0.000000 -0.000001 0.005230 -0.000329 0.005239 -0.000329 23 H 0.000000 0.000001 0.004282 0.000790 0.004280 0.000792 19 20 21 22 23 1 C -0.000113 -0.025270 0.001290 0.000286 -0.000129 2 H -0.000021 0.000890 -0.000102 0.000005 -0.000001 3 C 0.002808 0.001454 0.002285 -0.000041 0.000201 4 H -0.000015 0.000594 0.000129 0.000101 0.000002 5 C 0.001460 0.002798 0.002280 -0.000041 0.000200 6 H 0.000594 -0.000015 0.000128 0.000101 0.000002 7 C -0.025241 -0.000113 0.001285 0.000285 -0.000129 8 H 0.000884 -0.000021 -0.000102 0.000005 -0.000001 9 C 0.000547 0.000225 0.000004 -0.000004 0.000005 10 H 0.000165 -0.000005 -0.000013 -0.000001 0.000001 11 H -0.000030 -0.000001 0.000001 0.000000 0.000000 12 C 0.000226 0.000550 0.000004 -0.000004 0.000005 13 H -0.000001 -0.000030 0.000001 0.000000 0.000000 14 H -0.000005 0.000165 -0.000013 -0.000001 0.000001 15 C 0.229965 -0.039755 -0.061343 0.005230 0.004282 16 H -0.035570 0.002286 0.005497 -0.000329 0.000790 17 C -0.039807 0.229789 -0.061388 0.005239 0.004280 18 H 0.002285 -0.035550 0.005491 -0.000329 0.000792 19 O 8.214695 -0.049050 0.265698 -0.034432 -0.049652 20 O -0.049050 8.214626 0.265953 -0.034475 -0.049660 21 C 0.265698 0.265953 4.650772 0.369082 0.346423 22 H -0.034432 -0.034475 0.369082 0.608078 -0.068800 23 H -0.049652 -0.049660 0.346423 -0.068800 0.686705 Mulliken charges: 1 1 C -0.149150 2 H 0.125575 3 C -0.102238 4 H 0.125115 5 C -0.102194 6 H 0.125121 7 C -0.149298 8 H 0.125558 9 C -0.276187 10 H 0.127040 11 H 0.149882 12 C -0.276122 13 H 0.149875 14 H 0.127059 15 C 0.086039 16 H 0.158839 17 C 0.085675 18 H 0.158823 19 O -0.485391 20 O -0.485383 21 C 0.206638 22 H 0.150043 23 H 0.124681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023575 3 C 0.022877 5 C 0.022926 7 C -0.023740 9 C 0.000735 12 C 0.000812 15 C 0.244879 17 C 0.244498 19 O -0.485391 20 O -0.485383 21 C 0.481362 Electronic spatial extent (au): = 1447.8066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2454 Y= 0.0007 Z= -1.0735 Tot= 1.1012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6565 YY= -66.4145 ZZ= -62.2094 XY= 0.0023 XZ= -2.7728 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4369 YY= -2.3210 ZZ= 1.8840 XY= 0.0023 XZ= -2.7728 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.7001 YYY= 0.0075 ZZZ= -1.2888 XYY= 4.1767 XXY= -0.0065 XXZ= 0.3934 XZZ= -10.7764 YZZ= -0.0005 YYZ= -2.4442 XYZ= 0.0058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.6256 YYYY= -450.4879 ZZZZ= -364.6472 XXXY= 0.0254 XXXZ= -15.9098 YYYX= 0.0035 YYYZ= -0.0059 ZZZX= -10.0392 ZZZY= 0.0139 XXYY= -274.1295 XXZZ= -247.3424 YYZZ= -132.5137 XXYZ= -0.0125 YYXZ= -1.6910 ZZXY= 0.0015 N-N= 6.564163166122D+02 E-N=-2.478159831581D+03 KE= 4.961647102756D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C9H12O2|FHT14|08-F eb-2018|0||# opt=modredundant b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine||diene+dioxole2_opt631Gd||0,1|C,0.0870519698,-1.39047 45668,-0.3256556076|H,0.1564835575,-2.4633246141,-0.1450763966|C,1.100 5892227,-0.7639233658,-0.9458822909|H,2.0313675226,-1.2739611849,-1.17 84035657|C,1.0718277552,0.7027002447,-0.9759453679|H,1.9820744585,1.23 88298069,-1.2300793037|C,0.0341501417,1.3140665021,-0.3810007284|H,0.0 612618974,2.3953365966,-0.2447769232|C,-1.3592677493,0.7093786143,-0.4 464549347|H,-1.9834438755,1.107747621,0.3642422294|H,-1.8320935034,1.0 485481969,-1.3772799023|C,-1.3287915285,-0.8441090614,-0.4154897816|H, -1.7864535296,-1.2383649409,-1.3320887662|H,-1.938107961,-1.233962753, 0.4104367354|C,0.4048467985,0.6758786794,1.6915100093|H,-0.4079721911, 1.3095957811,2.0228551279|C,0.4297454161,-0.6537302461,1.7183172213|H, -0.3585074743,-1.3036518525,2.0766414091|O,1.6906509122,1.1793364008,1 .9242907927|O,1.7339929469,-1.0983371238,1.9707712916|C,2.4614792181,0 .0624323187,2.3402974783|H,3.4278068104,0.0705750689,1.8273079954|H,2. 6048553348,0.087841308,3.4351133185||Version=EM64W-G09RevD.01|State=1- A|HF=-500.4817861|RMSD=6.763e-009|RMSF=1.641e-002|Dipole=-0.3731796,-0 .0024659,0.2201042|Quadrupole=2.9495774,-1.7240675,-1.2255099,0.079538 2,-0.4232023,0.0019776|PG=C01 [X(C9H12O2)]||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 24 minutes 41.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 20:23:50 2018.