Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8352. 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 20-Feb-2018 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclob utene_min_B3LYP_NEW.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=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=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.30757 -0.86924 -0.45606 C -0.19021 -1.34856 -0.61514 C -1.25872 -0.29778 -0.7351 O -1.83057 -0.05778 0.49772 C 1.61146 0.60975 -0.51575 O 1.37197 1.48709 0.51546 C -2.89159 0.93721 0.53442 H -3.29334 0.82309 1.54606 H -2.45462 1.92788 0.37092 H -3.64199 0.71575 -0.23229 C 0.81402 1.08549 1.78398 H 0.67128 2.05519 2.28177 H -0.14686 0.57408 1.64626 H 1.53583 0.47469 2.33107 C 1.28776 -1.62874 0.86411 H 2.07894 -1.76506 1.56319 C 0.01522 -2.03793 0.73161 H -0.68113 -2.62155 1.2866 H 1.96705 -1.35831 -1.21604 H -0.31345 -2.05754 -1.46681 O -1.63861 0.25952 -1.73326 O 2.11036 1.12749 -1.48781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5806 estimate D2E/DX2 ! ! R2 R(1,5) 1.5111 estimate D2E/DX2 ! ! R3 R(1,15) 1.5232 estimate D2E/DX2 ! ! R4 R(1,19) 1.1188 estimate D2E/DX2 ! ! R5 R(2,3) 1.5034 estimate D2E/DX2 ! ! R6 R(2,17) 1.5268 estimate D2E/DX2 ! ! R7 R(2,20) 1.115 estimate D2E/DX2 ! ! R8 R(3,4) 1.38 estimate D2E/DX2 ! ! R9 R(3,21) 1.2047 estimate D2E/DX2 ! ! R10 R(4,7) 1.455 estimate D2E/DX2 ! ! R11 R(5,6) 1.3749 estimate D2E/DX2 ! ! R12 R(5,22) 1.2091 estimate D2E/DX2 ! ! R13 R(6,11) 1.4428 estimate D2E/DX2 ! ! R14 R(7,8) 1.0945 estimate D2E/DX2 ! ! R15 R(7,9) 1.095 estimate D2E/DX2 ! ! R16 R(7,10) 1.0954 estimate D2E/DX2 ! ! R17 R(11,12) 1.0993 estimate D2E/DX2 ! ! R18 R(11,13) 1.0972 estimate D2E/DX2 ! ! R19 R(11,14) 1.0924 estimate D2E/DX2 ! ! R20 R(15,16) 1.0645 estimate D2E/DX2 ! ! R21 R(15,17) 1.3433 estimate D2E/DX2 ! ! R22 R(17,18) 1.0647 estimate D2E/DX2 ! ! A1 A(2,1,5) 118.9078 estimate D2E/DX2 ! ! A2 A(2,1,15) 85.6238 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.955 estimate D2E/DX2 ! ! A4 A(5,1,15) 121.6614 estimate D2E/DX2 ! ! A5 A(5,1,19) 106.4085 estimate D2E/DX2 ! ! A6 A(15,1,19) 112.2377 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.005 estimate D2E/DX2 ! ! A8 A(1,2,17) 85.4487 estimate D2E/DX2 ! ! A9 A(1,2,20) 111.9894 estimate D2E/DX2 ! ! A10 A(3,2,17) 118.7891 estimate D2E/DX2 ! ! A11 A(3,2,20) 107.7534 estimate D2E/DX2 ! ! A12 A(17,2,20) 113.674 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.1683 estimate D2E/DX2 ! ! A14 A(2,3,21) 127.8491 estimate D2E/DX2 ! ! A15 A(4,3,21) 121.9421 estimate D2E/DX2 ! ! A16 A(3,4,7) 116.3359 estimate D2E/DX2 ! ! A17 A(1,5,6) 124.0479 estimate D2E/DX2 ! ! A18 A(1,5,22) 122.2669 estimate D2E/DX2 ! ! A19 A(6,5,22) 113.6793 estimate D2E/DX2 ! ! A20 A(5,6,11) 123.3086 estimate D2E/DX2 ! ! A21 A(4,7,8) 102.6904 estimate D2E/DX2 ! ! A22 A(4,7,9) 108.8988 estimate D2E/DX2 ! ! A23 A(4,7,10) 110.0972 estimate D2E/DX2 ! ! A24 A(8,7,9) 112.2611 estimate D2E/DX2 ! ! A25 A(8,7,10) 111.9882 estimate D2E/DX2 ! ! A26 A(9,7,10) 110.5947 estimate D2E/DX2 ! ! A27 A(6,11,12) 101.7014 estimate D2E/DX2 ! ! A28 A(6,11,13) 110.9807 estimate D2E/DX2 ! ! A29 A(6,11,14) 109.9026 estimate D2E/DX2 ! ! A30 A(12,11,13) 110.7493 estimate D2E/DX2 ! ! A31 A(12,11,14) 110.6232 estimate D2E/DX2 ! ! A32 A(13,11,14) 112.3891 estimate D2E/DX2 ! ! A33 A(1,15,16) 128.5611 estimate D2E/DX2 ! ! A34 A(1,15,17) 94.5153 estimate D2E/DX2 ! ! A35 A(16,15,17) 136.8735 estimate D2E/DX2 ! ! A36 A(2,17,15) 94.4122 estimate D2E/DX2 ! ! A37 A(2,17,18) 128.265 estimate D2E/DX2 ! ! A38 A(15,17,18) 137.3227 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -3.6863 estimate D2E/DX2 ! ! D2 D(5,1,2,17) -124.0075 estimate D2E/DX2 ! ! D3 D(5,1,2,20) 122.273 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 120.3076 estimate D2E/DX2 ! ! D5 D(15,1,2,17) -0.0136 estimate D2E/DX2 ! ! D6 D(15,1,2,20) -113.7331 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -127.5364 estimate D2E/DX2 ! ! D8 D(19,1,2,17) 112.1424 estimate D2E/DX2 ! ! D9 D(19,1,2,20) -1.5771 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 76.7112 estimate D2E/DX2 ! ! D11 D(2,1,5,22) -104.2231 estimate D2E/DX2 ! ! D12 D(15,1,5,6) -27.0649 estimate D2E/DX2 ! ! D13 D(15,1,5,22) 152.0008 estimate D2E/DX2 ! ! D14 D(19,1,5,6) -157.2383 estimate D2E/DX2 ! ! D15 D(19,1,5,22) 21.8274 estimate D2E/DX2 ! ! D16 D(2,1,15,16) 177.7744 estimate D2E/DX2 ! ! D17 D(2,1,15,17) 0.0155 estimate D2E/DX2 ! ! D18 D(5,1,15,16) -60.7325 estimate D2E/DX2 ! ! D19 D(5,1,15,17) 121.5086 estimate D2E/DX2 ! ! D20 D(19,1,15,16) 66.9065 estimate D2E/DX2 ! ! D21 D(19,1,15,17) -110.8523 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -96.104 estimate D2E/DX2 ! ! D23 D(1,2,3,21) 86.2014 estimate D2E/DX2 ! ! D24 D(17,2,3,4) 4.8306 estimate D2E/DX2 ! ! D25 D(17,2,3,21) -172.864 estimate D2E/DX2 ! ! D26 D(20,2,3,4) 135.9024 estimate D2E/DX2 ! ! D27 D(20,2,3,21) -41.7921 estimate D2E/DX2 ! ! D28 D(1,2,17,15) 0.0155 estimate D2E/DX2 ! ! D29 D(1,2,17,18) -179.869 estimate D2E/DX2 ! ! D30 D(3,2,17,15) -119.5701 estimate D2E/DX2 ! ! D31 D(3,2,17,18) 60.5454 estimate D2E/DX2 ! ! D32 D(20,2,17,15) 112.0543 estimate D2E/DX2 ! ! D33 D(20,2,17,18) -67.8302 estimate D2E/DX2 ! ! D34 D(2,3,4,7) -179.6969 estimate D2E/DX2 ! ! D35 D(21,3,4,7) -1.8421 estimate D2E/DX2 ! ! D36 D(3,4,7,8) 170.4695 estimate D2E/DX2 ! ! D37 D(3,4,7,9) -70.3519 estimate D2E/DX2 ! ! D38 D(3,4,7,10) 51.0587 estimate D2E/DX2 ! ! D39 D(1,5,6,11) 0.7582 estimate D2E/DX2 ! ! D40 D(22,5,6,11) -178.3792 estimate D2E/DX2 ! ! D41 D(5,6,11,12) -173.8969 estimate D2E/DX2 ! ! D42 D(5,6,11,13) -56.0628 estimate D2E/DX2 ! ! D43 D(5,6,11,14) 68.8752 estimate D2E/DX2 ! ! D44 D(1,15,17,2) -0.0161 estimate D2E/DX2 ! ! D45 D(1,15,17,18) 179.8501 estimate D2E/DX2 ! ! D46 D(16,15,17,2) -177.4524 estimate D2E/DX2 ! ! D47 D(16,15,17,18) 2.4138 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307571 -0.869241 -0.456056 2 6 0 -0.190210 -1.348564 -0.615136 3 6 0 -1.258715 -0.297782 -0.735103 4 8 0 -1.830574 -0.057780 0.497715 5 6 0 1.611461 0.609753 -0.515749 6 8 0 1.371965 1.487090 0.515459 7 6 0 -2.891591 0.937213 0.534421 8 1 0 -3.293337 0.823088 1.546061 9 1 0 -2.454619 1.927877 0.370923 10 1 0 -3.641990 0.715748 -0.232291 11 6 0 0.814021 1.085494 1.783975 12 1 0 0.671280 2.055186 2.281771 13 1 0 -0.146856 0.574082 1.646262 14 1 0 1.535828 0.474685 2.331067 15 6 0 1.287757 -1.628742 0.864113 16 1 0 2.078937 -1.765059 1.563193 17 6 0 0.015223 -2.037934 0.731614 18 1 0 -0.681125 -2.621551 1.286601 19 1 0 1.967054 -1.358313 -1.216039 20 1 0 -0.313448 -2.057544 -1.466808 21 8 0 -1.638606 0.259523 -1.733261 22 8 0 2.110361 1.127493 -1.487814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580634 0.000000 3 C 2.643909 1.503409 0.000000 4 O 3.378772 2.365450 1.380023 0.000000 5 C 1.511071 2.662875 3.018219 3.649701 0.000000 6 O 2.549565 3.429223 3.416160 3.555727 1.374943 7 C 4.677316 3.720715 2.408981 1.455031 4.635468 8 H 5.295357 4.360762 3.255725 2.003655 5.324811 9 H 4.760445 4.103039 2.758086 2.085268 4.365392 10 H 5.201963 4.040141 2.638193 2.100591 5.262160 11 C 3.013689 3.562141 3.543366 3.155222 2.480115 12 H 4.056210 4.551895 4.285192 3.729176 3.286234 13 H 2.935691 2.968563 2.768985 2.133850 2.786977 14 H 3.102627 3.870860 4.219902 3.870060 2.851022 15 C 1.523181 2.109754 3.288383 3.510863 2.649465 16 H 2.339842 3.172950 4.309871 4.397081 3.190653 17 C 2.108688 1.526817 2.608123 2.717110 3.333787 18 H 3.172122 2.340533 3.133816 2.918304 4.352671 19 H 1.118787 2.239412 3.429521 4.364667 2.118994 20 H 2.249752 1.114982 2.127366 3.187488 3.424071 21 O 3.403721 2.435980 1.204668 2.261589 3.488256 22 O 2.386617 3.490709 3.734790 4.569263 1.209077 6 7 8 9 10 6 O 0.000000 7 C 4.298911 0.000000 8 H 4.823700 1.094459 0.000000 9 H 3.854598 1.095030 1.817954 0.000000 10 H 5.127752 1.095442 1.815383 1.800826 0.000000 11 C 1.442815 3.913430 4.122602 3.659280 4.904903 12 H 1.983318 4.122759 4.216340 3.665896 5.169033 13 H 2.102169 2.983559 3.157909 2.963954 3.970515 14 H 2.085245 4.800407 4.904942 4.677350 5.782622 15 C 3.136409 4.915259 5.240510 5.186343 5.567867 16 H 3.489130 5.750373 5.963231 5.967614 6.489004 17 C 3.783288 4.164127 4.449195 4.685923 4.678363 18 H 4.657335 4.256376 4.330879 4.968002 4.712889 19 H 3.383568 5.651547 6.329251 5.733122 6.060599 20 H 4.397093 4.429482 5.123979 4.883180 4.504928 21 O 3.953125 2.677987 3.716140 2.806577 2.544523 22 O 2.165096 5.398626 6.204596 4.993452 5.902153 11 12 13 14 15 11 C 0.000000 12 H 1.099308 0.000000 13 H 1.097174 1.807453 0.000000 14 H 1.092430 1.802181 1.819413 0.000000 15 C 2.904763 3.995137 2.742682 2.576412 0.000000 16 H 3.126405 4.134262 3.229959 2.429208 1.064547 17 C 3.391363 4.425724 2.772269 3.344210 1.343256 18 H 4.028030 4.969027 3.259888 3.948730 2.245142 19 H 4.037544 5.056252 4.049140 4.015943 2.204906 20 H 4.660200 5.651202 4.079757 4.925024 2.860231 21 O 4.366756 4.967943 3.707484 5.161597 4.344594 22 O 3.519498 4.140210 3.901759 3.916644 3.715517 16 17 18 19 20 16 H 0.000000 17 C 2.241629 0.000000 18 H 2.903106 1.064669 0.000000 19 H 2.811066 2.839873 3.856401 0.000000 20 H 3.871687 2.222941 2.834528 2.398437 0.000000 21 O 5.365228 3.753541 4.282163 3.985686 2.682506 22 O 4.204342 4.397203 5.435541 2.504722 4.002468 21 22 21 O 0.000000 22 O 3.855953 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.307571 0.869241 -0.456056 2 6 0 0.190210 1.348564 -0.615136 3 6 0 1.258715 0.297782 -0.735103 4 8 0 1.830574 0.057780 0.497715 5 6 0 -1.611461 -0.609753 -0.515749 6 8 0 -1.371965 -1.487090 0.515459 7 6 0 2.891591 -0.937213 0.534421 8 1 0 3.293337 -0.823088 1.546061 9 1 0 2.454619 -1.927877 0.370923 10 1 0 3.641990 -0.715748 -0.232291 11 6 0 -0.814021 -1.085494 1.783975 12 1 0 -0.671280 -2.055186 2.281771 13 1 0 0.146856 -0.574082 1.646262 14 1 0 -1.535828 -0.474685 2.331067 15 6 0 -1.287757 1.628742 0.864113 16 1 0 -2.078937 1.765059 1.563193 17 6 0 -0.015223 2.037934 0.731614 18 1 0 0.681125 2.621551 1.286601 19 1 0 -1.967054 1.358313 -1.216039 20 1 0 0.313448 2.057544 -1.466808 21 8 0 1.638606 -0.259523 -1.733261 22 8 0 -2.110361 -1.127493 -1.487814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214589 0.8055876 0.7588346 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.470951128912 1.642627332437 -0.861821067241 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.470951128912 1.642627332437 -0.861821067241 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.470951128912 1.642627332437 -0.861821067241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.470951128912 1.642627332437 -0.861821067241 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.359444815756 2.548416382802 -1.162438700460 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.359444815756 2.548416382802 -1.162438700460 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.359444815756 2.548416382802 -1.162438700460 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.359444815756 2.548416382802 -1.162438700460 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.378626532963 0.562726071263 -1.389143475444 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.378626532963 0.562726071263 -1.389143475444 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.378626532963 0.562726071263 -1.389143475444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.378626532963 0.562726071263 -1.389143475444 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 3.459283405741 0.109187963095 0.940544916247 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 47 - 50 3.459283405741 0.109187963095 0.940544916247 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 51 - 54 3.459283405741 0.109187963095 0.940544916247 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 3.459283405741 0.109187963095 0.940544916247 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.045220150396 -1.152266249548 -0.974624489291 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.045220150396 -1.152266249548 -0.974624489291 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.045220150396 -1.152266249548 -0.974624489291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.045220150396 -1.152266249548 -0.974624489291 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 21 S 6 bf 76 - 76 -2.592638387652 -2.810192929593 0.974076216749 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 22 SP 3 bf 77 - 80 -2.592638387652 -2.810192929593 0.974076216749 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 23 SP 1 bf 81 - 84 -2.592638387652 -2.810192929593 0.974076216749 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 24 D 1 bf 85 - 90 -2.592638387652 -2.810192929593 0.974076216749 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 5.464314859208 -1.771076416472 1.009909203681 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 5.464314859208 -1.771076416472 1.009909203681 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 5.464314859208 -1.771076416472 1.009909203681 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 5.464314859208 -1.771076416472 1.009909203681 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 6.223504785531 -1.555411461476 2.921631748754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 107 - 107 6.223504785531 -1.555411461476 2.921631748754 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 4.638557353031 -3.643160022761 0.700942760407 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 109 - 109 4.638557353031 -3.643160022761 0.700942760407 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 6.882363481606 -1.352568293016 -0.438966499116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 6.882363481606 -1.352568293016 -0.438966499116 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 112 - 112 -1.538276990260 -2.051286528971 3.371224051933 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 36 SP 3 bf 113 - 116 -1.538276990260 -2.051286528971 3.371224051933 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 37 SP 1 bf 117 - 120 -1.538276990260 -2.051286528971 3.371224051933 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 121 - 126 -1.538276990260 -2.051286528971 3.371224051933 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -1.268535688680 -3.883738856405 4.311922161979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -1.268535688680 -3.883738856405 4.311922161979 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 0.277517437945 -1.084858003378 3.110984196995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 0.277517437945 -1.084858003378 3.110984196995 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -2.902294480367 -0.897024727747 4.405078101426 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -2.902294480367 -0.897024727747 4.405078101426 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -2.433508019847 3.077876218121 1.632936791884 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -2.433508019847 3.077876218121 1.632936791884 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -2.433508019847 3.077876218121 1.632936791884 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -2.433508019847 3.077876218121 1.632936791884 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -3.928621528118 3.335478093994 2.954006536862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -3.928621528118 3.335478093994 2.954006536862 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 51 S 6 bf 150 - 150 -0.028767224402 3.851136907442 1.382549969003 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 52 SP 3 bf 151 - 154 -0.028767224402 3.851136907442 1.382549969003 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 53 SP 1 bf 155 - 158 -0.028767224402 3.851136907442 1.382549969003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 54 D 1 bf 159 - 164 -0.028767224402 3.851136907442 1.382549969003 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 1.287139846772 4.954013134745 2.431323406315 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 1.287139846772 4.954013134745 2.431323406315 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.717193339609 2.566839537230 -2.297980802890 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -3.717193339609 2.566839537230 -2.297980802890 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 0.592330955368 3.888194404250 -2.771865535507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 0.592330955368 3.888194404250 -2.771865535507 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.096516427934 -0.490427788973 -3.275388732793 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 3.096516427934 -0.490427788973 -3.275388732793 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 3.096516427934 -0.490427788973 -3.275388732793 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.096516427934 -0.490427788973 -3.275388732793 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 -3.988004569539 -2.130653008014 -2.811561122655 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 66 SP 3 bf 187 - 190 -3.988004569539 -2.130653008014 -2.811561122655 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 67 SP 1 bf 191 - 194 -3.988004569539 -2.130653008014 -2.811561122655 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 -3.988004569539 -2.130653008014 -2.811561122655 0.8000000000D+00 0.1000000000D+01 There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 740.0748562789 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.60D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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=206216512. 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) = -611.688710154 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0090 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20169 -19.18055 -19.15014 -19.12422 -10.32726 Alpha occ. eigenvalues -- -10.31243 -10.25121 -10.23688 -10.23342 -10.23262 Alpha occ. eigenvalues -- -10.21530 -10.21448 -1.10561 -1.08484 -1.02366 Alpha occ. eigenvalues -- -1.00249 -0.89361 -0.75272 -0.72359 -0.70209 Alpha occ. eigenvalues -- -0.69188 -0.58659 -0.57997 -0.55374 -0.54124 Alpha occ. eigenvalues -- -0.51240 -0.48901 -0.47687 -0.46773 -0.46579 Alpha occ. eigenvalues -- -0.45331 -0.43302 -0.42376 -0.41303 -0.40446 Alpha occ. eigenvalues -- -0.39361 -0.36758 -0.35694 -0.35375 -0.33797 Alpha occ. eigenvalues -- -0.31149 -0.29210 -0.28378 -0.26998 -0.25747 Alpha virt. eigenvalues -- -0.01687 -0.00993 0.00056 0.08059 0.09874 Alpha virt. eigenvalues -- 0.11241 0.11829 0.12338 0.13314 0.14333 Alpha virt. eigenvalues -- 0.14536 0.14873 0.15919 0.16691 0.17859 Alpha virt. eigenvalues -- 0.19975 0.20666 0.22504 0.25759 0.28022 Alpha virt. eigenvalues -- 0.30395 0.32948 0.35117 0.39985 0.44627 Alpha virt. eigenvalues -- 0.45673 0.47919 0.49696 0.50480 0.52107 Alpha virt. eigenvalues -- 0.52696 0.54630 0.55772 0.57224 0.58895 Alpha virt. eigenvalues -- 0.59844 0.62156 0.63293 0.64794 0.66295 Alpha virt. eigenvalues -- 0.67325 0.68184 0.70420 0.73514 0.75314 Alpha virt. eigenvalues -- 0.76613 0.78001 0.81268 0.82531 0.83075 Alpha virt. eigenvalues -- 0.83533 0.84039 0.85606 0.85831 0.86247 Alpha virt. eigenvalues -- 0.88379 0.89631 0.90911 0.92666 0.92964 Alpha virt. eigenvalues -- 0.96864 0.97486 0.99414 1.01087 1.03098 Alpha virt. eigenvalues -- 1.05871 1.08073 1.09979 1.12145 1.14296 Alpha virt. eigenvalues -- 1.15904 1.20237 1.22263 1.24578 1.28720 Alpha virt. eigenvalues -- 1.30504 1.33953 1.36535 1.39282 1.42114 Alpha virt. eigenvalues -- 1.44155 1.45880 1.50560 1.54476 1.55016 Alpha virt. eigenvalues -- 1.58717 1.62387 1.63626 1.65578 1.66195 Alpha virt. eigenvalues -- 1.69001 1.74176 1.74983 1.76623 1.78857 Alpha virt. eigenvalues -- 1.81732 1.82549 1.84379 1.86718 1.87815 Alpha virt. eigenvalues -- 1.93247 1.95505 1.98198 1.99698 2.00439 Alpha virt. eigenvalues -- 2.01775 2.02634 2.05707 2.08104 2.10462 Alpha virt. eigenvalues -- 2.11466 2.14294 2.14998 2.19367 2.20462 Alpha virt. eigenvalues -- 2.23520 2.26085 2.27126 2.27609 2.31070 Alpha virt. eigenvalues -- 2.32118 2.37308 2.39464 2.41918 2.44239 Alpha virt. eigenvalues -- 2.46350 2.53059 2.59444 2.61680 2.63468 Alpha virt. eigenvalues -- 2.65081 2.69145 2.71857 2.73054 2.76330 Alpha virt. eigenvalues -- 2.84586 2.90979 2.93257 2.98610 3.02062 Alpha virt. eigenvalues -- 3.05959 3.11618 3.16555 3.95645 4.01767 Alpha virt. eigenvalues -- 4.06091 4.14510 4.23109 4.27141 4.33099 Alpha virt. eigenvalues -- 4.34765 4.38969 4.58093 4.59924 4.89477 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20169 -19.18055 -19.15014 -19.12422 -10.32726 1 1 C 1S 0.00000 0.00002 -0.00001 0.00006 -0.00005 2 2S 0.00001 0.00016 -0.00005 0.00035 -0.00005 3 2PX -0.00002 -0.00003 0.00005 0.00007 -0.00014 4 2PY 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4YY -0.01059 0.00000 0.00000 0.00000 0.00001 197 4ZZ -0.01470 0.00000 0.00000 0.00000 -0.00010 198 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 199 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 197 198 199 200 196 4YY 0.00135 197 4ZZ -0.00006 0.00290 198 4XY 0.00000 0.00000 0.00068 199 4XZ 0.00000 0.00000 0.00000 0.00140 200 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 Gross orbital populations: 1 1 1 C 1S 1.99263 2 2S 0.68428 3 2PX 0.67702 4 2PY 0.69443 5 2PZ 0.71492 6 3S 0.62156 7 3PX 0.27582 8 3PY 0.26027 9 3PZ 0.27296 10 4XX -0.00067 11 4YY 0.00325 12 4ZZ -0.00078 13 4XY 0.00738 14 4XZ 0.00883 15 4YZ 0.00891 16 2 C 1S 1.99264 17 2S 0.68495 18 2PX 0.67618 19 2PY 0.69110 20 2PZ 0.72595 21 3S 0.61139 22 3PX 0.24341 23 3PY 0.29431 24 3PZ 0.28409 25 4XX -0.00136 26 4YY -0.00320 27 4ZZ 0.00334 28 4XY 0.01037 29 4XZ 0.00614 30 4YZ 0.01148 31 3 C 1S 1.99216 32 2S 0.73399 33 2PX 0.63072 34 2PY 0.62655 35 2PZ 0.66979 36 3S 0.29257 37 3PX 0.17710 38 3PY 0.16759 39 3PZ 0.00585 40 4XX -0.01000 41 4YY -0.00862 42 4ZZ 0.02139 43 4XY 0.01220 44 4XZ 0.03241 45 4YZ 0.02696 46 4 O 1S 1.99226 47 2S 0.90128 48 2PX 0.94516 49 2PY 0.99026 50 2PZ 0.97077 51 3S 0.99829 52 3PX 0.54098 53 3PY 0.58982 54 3PZ 0.52996 55 4XX -0.00016 56 4YY -0.00506 57 4ZZ 0.00084 58 4XY 0.00533 59 4XZ 0.00634 60 4YZ 0.00453 61 5 C 1S 1.99216 62 2S 0.72960 63 2PX 0.55338 64 2PY 0.71307 65 2PZ 0.66263 66 3S 0.30312 67 3PX 0.23423 68 3PY 0.10378 69 3PZ 0.03061 70 4XX -0.01995 71 4YY 0.00920 72 4ZZ 0.01125 73 4XY 0.01403 74 4XZ 0.01999 75 4YZ 0.03732 76 6 O 1S 1.99228 77 2S 0.90156 78 2PX 1.05139 79 2PY 1.00592 80 2PZ 0.85058 81 3S 1.00098 82 3PX 0.64595 83 3PY 0.58880 84 3PZ 0.40567 85 4XX -0.01128 86 4YY -0.00841 87 4ZZ 0.01063 88 4XY 0.00413 89 4XZ 0.00473 90 4YZ 0.01008 91 7 C 1S 1.99182 92 2S 0.69330 93 2PX 0.63637 94 2PY 0.65792 95 2PZ 0.76367 96 3S 0.59261 97 3PX 0.24798 98 3PY 0.25308 99 3PZ 0.33622 100 4XX 0.00155 101 4YY 0.00682 102 4ZZ 0.00869 103 4XY 0.01580 104 4XZ 0.01190 105 4YZ 0.00321 106 8 H 1S 0.53059 107 2S 0.30265 108 9 H 1S 0.52768 109 2S 0.29236 110 10 H 1S 0.52577 111 2S 0.29183 112 11 C 1S 1.99193 113 2S 0.68819 114 2PX 0.73337 115 2PY 0.75341 116 2PZ 0.58000 117 3S 0.60489 118 3PX 0.31838 119 3PY 0.33761 120 3PZ 0.18866 121 4XX 0.00646 122 4YY 0.00480 123 4ZZ 0.00227 124 4XY 0.00962 125 4XZ 0.01307 126 4YZ 0.01348 127 12 H 1S 0.52970 128 2S 0.30407 129 13 H 1S 0.52401 130 2S 0.28102 131 14 H 1S 0.53475 132 2S 0.31554 133 15 C 1S 1.99223 134 2S 0.70972 135 2PX 0.75626 136 2PY 0.61719 137 2PZ 0.67709 138 3S 0.56356 139 3PX 0.19844 140 3PY 0.35299 141 3PZ 0.23323 142 4XX 0.00778 143 4YY -0.01780 144 4ZZ -0.00102 145 4XY 0.00609 146 4XZ 0.01413 147 4YZ 0.00507 148 16 H 1S 0.53529 149 2S 0.31781 150 17 C 1S 1.99207 151 2S 0.71310 152 2PX 0.75122 153 2PY 0.62634 154 2PZ 0.66684 155 3S 0.55076 156 3PX 0.19449 157 3PY 0.33513 158 3PZ 0.23740 159 4XX 0.00413 160 4YY -0.01199 161 4ZZ -0.00443 162 4XY 0.00976 163 4XZ 0.01086 164 4YZ 0.00648 165 18 H 1S 0.53453 166 2S 0.31855 167 19 H 1S 0.51798 168 2S 0.29792 169 20 H 1S 0.51832 170 2S 0.29613 171 21 O 1S 1.99243 172 2S 0.90396 173 2PX 0.96323 174 2PY 0.93233 175 2PZ 0.97906 176 3S 1.05068 177 3PX 0.58976 178 3PY 0.54926 179 3PZ 0.50272 180 4XX -0.01139 181 4YY -0.00916 182 4ZZ -0.00501 183 4XY 0.00241 184 4XZ 0.00761 185 4YZ 0.00853 186 22 O 1S 1.99246 187 2S 0.90639 188 2PX 0.84323 189 2PY 1.07681 190 2PZ 0.95373 191 3S 1.03651 192 3PX 0.52751 193 3PY 0.61416 194 3PZ 0.49765 195 4XX -0.00692 196 4YY -0.01206 197 4ZZ -0.00449 198 4XY 0.00322 199 4XZ 0.00748 200 4YZ 0.00687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336460 0.253833 -0.021866 0.001090 0.297274 -0.083780 2 C 0.253833 5.288301 0.342806 -0.103527 -0.025083 -0.000429 3 C -0.021866 0.342806 4.356059 0.245209 0.005125 0.003754 4 O 0.001090 -0.103527 0.245209 8.290273 0.000733 -0.000299 5 C 0.297274 -0.025083 0.005125 0.000733 4.356853 0.261416 6 O -0.083780 -0.000429 0.003754 -0.000299 0.261416 8.274539 7 C -0.000195 0.008394 -0.018275 0.192492 -0.000039 -0.000118 8 H -0.000001 -0.000056 0.004536 -0.033585 0.000001 -0.000002 9 H 0.000042 -0.000359 -0.003444 -0.031632 0.000021 0.000172 10 H -0.000003 0.000021 -0.005879 -0.028180 0.000002 0.000000 11 C -0.000705 -0.000525 0.000489 -0.013725 -0.010847 0.188983 12 H -0.000206 -0.000020 -0.000067 0.000121 0.002135 -0.034935 13 H 0.002044 -0.001298 -0.004241 0.024370 -0.005334 -0.030731 14 H 0.000887 0.000139 0.000213 0.000261 -0.004621 -0.033852 15 C 0.307375 -0.091308 -0.005812 -0.000244 -0.024626 0.002239 16 H -0.047214 0.013142 -0.000077 -0.000010 -0.000099 0.000070 17 C -0.092368 0.318836 -0.032540 0.007941 -0.003203 0.001188 18 H 0.011120 -0.043594 -0.000863 0.001045 -0.000053 0.000004 19 H 0.346935 -0.021107 0.000406 -0.000041 -0.025784 0.002821 20 H -0.015228 0.351174 -0.034371 0.002664 0.000133 -0.000031 21 O -0.001010 -0.059550 0.540056 -0.084370 0.001178 -0.000120 22 O -0.073673 0.000992 -0.000535 0.000016 0.569245 -0.097890 7 8 9 10 11 12 1 C -0.000195 -0.000001 0.000042 -0.000003 -0.000705 -0.000206 2 C 0.008394 -0.000056 -0.000359 0.000021 -0.000525 -0.000020 3 C -0.018275 0.004536 -0.003444 -0.005879 0.000489 -0.000067 4 O 0.192492 -0.033585 -0.031632 -0.028180 -0.013725 0.000121 5 C -0.000039 0.000001 0.000021 0.000002 -0.010847 0.002135 6 O -0.000118 -0.000002 0.000172 0.000000 0.188983 -0.034935 7 C 4.909856 0.377255 0.376326 0.371892 0.001046 0.000012 8 H 0.377255 0.542626 -0.030075 -0.027923 0.000057 0.000002 9 H 0.376326 -0.030075 0.539638 -0.033550 0.000394 0.000009 10 H 0.371892 -0.027923 -0.033550 0.532395 -0.000052 0.000001 11 C 0.001046 0.000057 0.000394 -0.000052 4.994663 0.376134 12 H 0.000012 0.000002 0.000009 0.000001 0.376134 0.547952 13 H -0.001744 -0.000187 -0.000635 0.000283 0.354123 -0.027245 14 H -0.000015 -0.000001 -0.000001 0.000000 0.362717 -0.031240 15 C -0.000030 0.000007 0.000002 -0.000006 -0.005221 0.000840 16 H -0.000001 0.000000 0.000000 0.000000 -0.001667 0.000000 17 C -0.000288 -0.000093 0.000021 -0.000023 -0.004036 0.000377 18 H -0.000071 0.000007 0.000002 0.000003 0.000016 0.000002 19 H 0.000003 0.000000 0.000000 0.000000 -0.000027 0.000011 20 H -0.000179 0.000006 -0.000010 0.000018 0.000001 0.000001 21 O 0.004619 0.000674 0.003119 0.008603 -0.000045 0.000001 22 O 0.000001 0.000000 -0.000004 0.000000 0.004371 -0.000113 13 14 15 16 17 18 1 C 0.002044 0.000887 0.307375 -0.047214 -0.092368 0.011120 2 C -0.001298 0.000139 -0.091308 0.013142 0.318836 -0.043594 3 C -0.004241 0.000213 -0.005812 -0.000077 -0.032540 -0.000863 4 O 0.024370 0.000261 -0.000244 -0.000010 0.007941 0.001045 5 C -0.005334 -0.004621 -0.024626 -0.000099 -0.003203 -0.000053 6 O -0.030731 -0.033852 0.002239 0.000070 0.001188 0.000004 7 C -0.001744 -0.000015 -0.000030 -0.000001 -0.000288 -0.000071 8 H -0.000187 -0.000001 0.000007 0.000000 -0.000093 0.000007 9 H -0.000635 -0.000001 0.000002 0.000000 0.000021 0.000002 10 H 0.000283 0.000000 -0.000006 0.000000 -0.000023 0.000003 11 C 0.354123 0.362717 -0.005221 -0.001667 -0.004036 0.000016 12 H -0.027245 -0.031240 0.000840 0.000000 0.000377 0.000002 13 H 0.533353 -0.036660 -0.000904 -0.000103 -0.000008 -0.000044 14 H -0.036660 0.591364 0.000301 0.002245 -0.001381 -0.000034 15 C -0.000904 0.000301 5.012502 0.365121 0.635147 -0.042805 16 H -0.000103 0.002245 0.365121 0.570071 -0.046273 -0.002169 17 C -0.000008 -0.001381 0.635147 -0.046273 4.963909 0.361920 18 H -0.000044 -0.000034 -0.042805 -0.002169 0.361920 0.568119 19 H -0.000086 0.000012 -0.038210 0.000503 -0.000036 -0.000467 20 H 0.000055 0.000000 -0.002383 -0.000481 -0.029470 0.000955 21 O 0.000079 -0.000001 0.000011 0.000002 0.002649 -0.000016 22 O -0.000054 -0.000042 0.002992 0.000030 -0.000110 0.000002 19 20 21 22 1 C 0.346935 -0.015228 -0.001010 -0.073673 2 C -0.021107 0.351174 -0.059550 0.000992 3 C 0.000406 -0.034371 0.540056 -0.000535 4 O -0.000041 0.002664 -0.084370 0.000016 5 C -0.025784 0.000133 0.001178 0.569245 6 O 0.002821 -0.000031 -0.000120 -0.097890 7 C 0.000003 -0.000179 0.004619 0.000001 8 H 0.000000 0.000006 0.000674 0.000000 9 H 0.000000 -0.000010 0.003119 -0.000004 10 H 0.000000 0.000018 0.008603 0.000000 11 C -0.000027 0.000001 -0.000045 0.004371 12 H 0.000011 0.000001 0.000001 -0.000113 13 H -0.000086 0.000055 0.000079 -0.000054 14 H 0.000012 0.000000 -0.000001 -0.000042 15 C -0.038210 -0.002383 0.000011 0.002992 16 H 0.000503 -0.000481 0.000002 0.000030 17 C -0.000036 -0.029470 0.002649 -0.000110 18 H -0.000467 0.000955 -0.000016 0.000002 19 H 0.553543 -0.003443 0.000097 0.000772 20 H -0.003443 0.545712 -0.000761 0.000081 21 O 0.000097 -0.000761 8.041432 -0.000220 22 O 0.000772 0.000081 -0.000220 8.036674 Mulliken charges: 1 1 C -0.220810 2 C -0.230785 3 C 0.629316 4 O -0.470601 5 C 0.605575 6 O -0.452999 7 C -0.220943 8 H 0.166751 9 H 0.179965 10 H 0.182397 11 C -0.246141 12 H 0.166228 13 H 0.194966 14 H 0.149709 15 C -0.114986 16 H 0.146909 17 C -0.082161 18 H 0.146921 19 H 0.184099 20 H 0.185555 21 O -0.456430 22 O -0.442535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036711 2 C -0.045230 3 C 0.629316 4 O -0.470601 5 C 0.605575 6 O -0.452999 7 C 0.308170 11 C 0.264762 15 C 0.031923 17 C 0.064760 21 O -0.456430 22 O -0.442535 Electronic spatial extent (au): = 1841.1083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0776 Y= 3.1136 Z= 4.4710 Tot= 5.8310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0263 YY= -68.2723 ZZ= -72.5804 XY= -7.2896 XZ= -1.4608 YZ= -6.0660 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2667 YY= 1.0207 ZZ= -3.2874 XY= -7.2896 XZ= -1.4608 YZ= -6.0660 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.6050 YYY= -5.0660 ZZZ= 15.6292 XYY= 14.5567 XXY= 4.2656 XXZ= 19.4178 XZZ= -1.4924 YZZ= 2.9196 YYZ= 3.5816 XYZ= 2.2782 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1065.4536 YYYY= -648.0072 ZZZZ= -549.8153 XXXY= -38.3062 XXXZ= -5.6434 YYYX= 6.7837 YYYZ= -5.7900 ZZZX= 0.8466 ZZZY= -15.5973 XXYY= -299.7790 XXZZ= -293.2523 YYZZ= -183.7925 XXYZ= -16.8727 YYXZ= -3.6184 ZZXY= -4.4856 N-N= 7.400748562789D+02 E-N=-2.909058277304D+03 KE= 6.062410116362D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.201687 29.024053 2 O -19.180546 29.024509 3 O -19.150137 29.025647 4 O -19.124220 29.026075 5 O -10.327256 15.887402 6 O -10.312432 15.887943 7 O -10.251210 15.884683 8 O -10.236878 15.884795 9 O -10.233425 15.887450 10 O -10.232617 15.889216 11 O -10.215300 15.874639 12 O -10.214483 15.889103 13 O -1.105612 2.475153 14 O -1.084843 2.494366 15 O -1.023664 2.812458 16 O -1.002488 2.752100 17 O -0.893606 1.467890 18 O -0.752720 1.642384 19 O -0.723591 1.728477 20 O -0.702088 1.583966 21 O -0.691883 1.568905 22 O -0.586587 1.639538 23 O -0.579969 1.597933 24 O -0.553744 1.643228 25 O -0.541239 1.284352 26 O -0.512404 1.343185 27 O -0.489011 1.330245 28 O -0.476868 2.039074 29 O -0.467727 1.469105 30 O -0.465790 1.518820 31 O -0.453311 1.804152 32 O -0.433020 1.521882 33 O -0.423758 1.365042 34 O -0.413029 1.428009 35 O -0.404456 1.759472 36 O -0.393612 1.607206 37 O -0.367578 2.078597 38 O -0.356937 1.744074 39 O -0.353755 1.559166 40 O -0.337966 1.955015 41 O -0.311491 2.268195 42 O -0.292102 2.023303 43 O -0.283778 2.322780 44 O -0.269983 1.916048 45 O -0.257474 2.190870 46 V -0.016866 1.832635 47 V -0.009930 1.723609 48 V 0.000555 1.929254 49 V 0.080592 1.345804 50 V 0.098736 1.091828 51 V 0.112410 1.851123 52 V 0.118290 1.193574 53 V 0.123383 1.628050 54 V 0.133136 1.609179 55 V 0.143328 1.359139 56 V 0.145360 1.047354 57 V 0.148733 1.315024 58 V 0.159187 1.253050 59 V 0.166914 1.257746 60 V 0.178594 1.320088 61 V 0.199754 1.737510 62 V 0.206660 1.796614 63 V 0.225044 1.653902 64 V 0.257593 2.266102 65 V 0.280215 2.100773 66 V 0.303953 1.932240 67 V 0.329482 2.238916 68 V 0.351174 2.151355 69 V 0.399851 2.524958 70 V 0.446271 1.888387 71 V 0.456733 1.963105 72 V 0.479195 1.909193 73 V 0.496964 2.353159 74 V 0.504798 2.302179 75 V 0.521074 2.051389 76 V 0.526961 1.966202 77 V 0.546302 2.041748 78 V 0.557717 2.060960 79 V 0.572244 2.100091 80 V 0.588953 2.139869 81 V 0.598443 2.209417 82 V 0.621564 2.193912 83 V 0.632927 2.333644 84 V 0.647938 3.093719 85 V 0.662948 2.742255 86 V 0.673252 2.375865 87 V 0.681836 2.376889 88 V 0.704204 2.387048 89 V 0.735136 2.366552 90 V 0.753144 2.538390 91 V 0.766131 2.497336 92 V 0.780005 2.368515 93 V 0.812676 2.438946 94 V 0.825315 2.626472 95 V 0.830749 2.510389 96 V 0.835331 2.663602 97 V 0.840393 2.602581 98 V 0.856056 2.450921 99 V 0.858306 2.601724 100 V 0.862466 2.568935 101 V 0.883786 2.664103 102 V 0.896308 2.536026 103 V 0.909107 2.795665 104 V 0.926656 2.604504 105 V 0.929639 2.605917 106 V 0.968644 2.722359 107 V 0.974855 2.712350 108 V 0.994142 3.196205 109 V 1.010874 3.135184 110 V 1.030980 2.903170 111 V 1.058706 2.928278 112 V 1.080732 2.782378 113 V 1.099790 2.928868 114 V 1.121447 2.932296 115 V 1.142961 2.731201 116 V 1.159043 2.707221 117 V 1.202368 2.734823 118 V 1.222634 2.978937 119 V 1.245776 2.852131 120 V 1.287203 2.728173 121 V 1.305036 2.577937 122 V 1.339525 2.629763 123 V 1.365348 2.592525 124 V 1.392825 2.659375 125 V 1.421136 2.640301 126 V 1.441547 2.689380 127 V 1.458798 2.684945 128 V 1.505598 2.775203 129 V 1.544757 2.896843 130 V 1.550160 2.746007 131 V 1.587170 2.965453 132 V 1.623874 2.962799 133 V 1.636262 3.014654 134 V 1.655784 3.103499 135 V 1.661951 2.903352 136 V 1.690008 3.041471 137 V 1.741764 3.037189 138 V 1.749830 2.930766 139 V 1.766230 3.276329 140 V 1.788571 3.099068 141 V 1.817321 3.280272 142 V 1.825493 2.938846 143 V 1.843794 3.190567 144 V 1.867180 3.268966 145 V 1.878152 3.100712 146 V 1.932473 3.407007 147 V 1.955047 3.552488 148 V 1.981978 3.366964 149 V 1.996977 3.416365 150 V 2.004393 3.572214 151 V 2.017753 3.593203 152 V 2.026338 3.704026 153 V 2.057072 3.637828 154 V 2.081045 3.521481 155 V 2.104623 3.438259 156 V 2.114663 3.589342 157 V 2.142935 3.591425 158 V 2.149977 3.471470 159 V 2.193669 3.704858 160 V 2.204618 3.590225 161 V 2.235203 3.638248 162 V 2.260849 3.655699 163 V 2.271264 3.617835 164 V 2.276092 3.671385 165 V 2.310700 3.753038 166 V 2.321183 3.715265 167 V 2.373083 3.900027 168 V 2.394642 3.908705 169 V 2.419179 3.772423 170 V 2.442392 4.076067 171 V 2.463497 3.895730 172 V 2.530594 3.957281 173 V 2.594444 4.051632 174 V 2.616804 4.247504 175 V 2.634683 4.079417 176 V 2.650806 4.309989 177 V 2.691454 4.441858 178 V 2.718569 4.781783 179 V 2.730540 4.242442 180 V 2.763298 4.654178 181 V 2.845860 4.571281 182 V 2.909788 4.733382 183 V 2.932572 4.677422 184 V 2.986100 4.911924 185 V 3.020624 5.181505 186 V 3.059587 5.123857 187 V 3.116183 4.797769 188 V 3.165547 4.836751 189 V 3.956454 10.380609 190 V 4.017673 10.732257 191 V 4.060912 10.276669 192 V 4.145100 10.720034 193 V 4.231085 10.315087 194 V 4.271407 10.519044 195 V 4.330988 10.599785 196 V 4.347652 10.482730 197 V 4.389691 10.810852 198 V 4.580928 10.900058 199 V 4.599238 11.137873 200 V 4.894770 11.695223 Total kinetic energy from orbitals= 6.062410116362D+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 0.013783971 -0.012833421 -0.002932726 2 6 -0.001825233 -0.016486919 -0.003068535 3 6 -0.018965944 0.007111912 0.017424557 4 8 -0.000283033 -0.000740331 -0.010572585 5 6 0.008866513 0.031487324 0.000709495 6 8 -0.005530729 -0.018121173 -0.001185687 7 6 0.009190498 -0.009736259 0.000595453 8 1 -0.002042972 0.004775231 -0.003634440 9 1 -0.003692945 -0.000213825 0.000541634 10 1 0.001335176 0.001750869 0.002131006 11 6 -0.000702495 0.011907517 -0.005836501 12 1 -0.000675156 -0.006726755 0.003589500 13 1 0.006784406 0.002856803 0.005786113 14 1 -0.002583087 0.000177509 0.003725806 15 6 -0.015878178 -0.000211987 -0.015091527 16 1 0.008716016 -0.005010688 0.012287423 17 6 0.010970425 0.010991368 -0.013718143 18 1 -0.006085158 -0.009754059 0.010556707 19 1 -0.008610318 0.010694870 0.007588284 20 1 0.002133740 0.010041243 0.006464597 21 8 0.004657015 -0.000715019 -0.006879751 22 8 0.000437490 -0.011244210 -0.008480681 ------------------------------------------------------------------- Cartesian Forces: Max 0.031487324 RMS 0.009176511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024222275 RMS 0.006016781 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00550 0.00619 0.00721 0.00931 0.00964 Eigenvalues --- 0.01003 0.01125 0.01154 0.01811 0.01956 Eigenvalues --- 0.02023 0.03384 0.03789 0.04921 0.05905 Eigenvalues --- 0.06763 0.07419 0.08624 0.10061 0.10272 Eigenvalues --- 0.10896 0.11032 0.11058 0.15960 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20453 0.24211 0.24988 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26935 Eigenvalues --- 0.29877 0.31243 0.31687 0.32022 0.32078 Eigenvalues --- 0.33759 0.33997 0.34191 0.34238 0.34302 Eigenvalues --- 0.34533 0.37593 0.37912 0.37928 0.39202 Eigenvalues --- 0.49098 0.50038 0.50951 1.00391 1.02512 RFO step: Lambda=-1.94389304D-02 EMin= 5.50006288D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.27488922 RMS(Int)= 0.01146568 Iteration 2 RMS(Cart)= 0.02397057 RMS(Int)= 0.00054068 Iteration 3 RMS(Cart)= 0.00034998 RMS(Int)= 0.00052050 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00052050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98697 0.01043 0.00000 0.03227 0.03300 3.01997 R2 2.85551 0.01151 0.00000 0.03469 0.03469 2.89020 R3 2.87840 0.00044 0.00000 0.00152 0.00166 2.88005 R4 2.11420 -0.01491 0.00000 -0.04432 -0.04432 2.06988 R5 2.84103 0.00856 0.00000 0.02520 0.02520 2.86623 R6 2.88527 -0.00366 0.00000 -0.01089 -0.01115 2.87411 R7 2.10701 -0.01156 0.00000 -0.03397 -0.03397 2.07304 R8 2.60787 -0.01236 0.00000 -0.02422 -0.02422 2.58364 R9 2.27649 0.00390 0.00000 0.00373 0.00373 2.28023 R10 2.74961 -0.00584 0.00000 -0.01478 -0.01478 2.73483 R11 2.59827 -0.00129 0.00000 -0.00248 -0.00248 2.59578 R12 2.28482 0.00218 0.00000 0.00213 0.00213 2.28696 R13 2.72652 0.00301 0.00000 0.00730 0.00730 2.73383 R14 2.06823 -0.00311 0.00000 -0.00857 -0.00857 2.05965 R15 2.06931 -0.00175 0.00000 -0.00483 -0.00483 2.06448 R16 2.07008 -0.00276 0.00000 -0.00764 -0.00764 2.06245 R17 2.07739 -0.00422 0.00000 -0.01182 -0.01182 2.06557 R18 2.07336 -0.00800 0.00000 -0.02226 -0.02226 2.05110 R19 2.06439 0.00006 0.00000 0.00016 0.00016 2.06456 R20 2.01170 0.01519 0.00000 0.03809 0.03809 2.04980 R21 2.53839 -0.00514 0.00000 -0.00595 -0.00668 2.53171 R22 2.01193 0.01483 0.00000 0.03721 0.03721 2.04914 A1 2.07533 0.00540 0.00000 0.04258 0.04078 2.11611 A2 1.49442 -0.00458 0.00000 -0.01254 -0.01304 1.48138 A3 1.93653 -0.00085 0.00000 -0.03370 -0.03342 1.90311 A4 2.12339 0.00603 0.00000 0.05688 0.05553 2.17892 A5 1.85718 -0.00665 0.00000 -0.05974 -0.05887 1.79831 A6 1.95892 0.00159 0.00000 0.01511 0.01515 1.97407 A7 2.05958 0.00337 0.00000 0.03424 0.03328 2.09286 A8 1.49136 -0.00093 0.00000 -0.00103 -0.00106 1.49030 A9 1.95458 -0.00188 0.00000 -0.03693 -0.03702 1.91756 A10 2.07326 0.00346 0.00000 0.03816 0.03700 2.11026 A11 1.88065 -0.00359 0.00000 -0.03598 -0.03544 1.84521 A12 1.98398 0.00029 0.00000 0.00862 0.00867 1.99266 A13 1.92280 0.00911 0.00000 0.03370 0.03368 1.95648 A14 2.23139 -0.01271 0.00000 -0.04729 -0.04730 2.18409 A15 2.12829 0.00359 0.00000 0.01323 0.01321 2.14150 A16 2.03044 -0.00823 0.00000 -0.03054 -0.03054 1.99991 A17 2.16504 0.00639 0.00000 0.02359 0.02345 2.18850 A18 2.13396 -0.01903 0.00000 -0.07075 -0.07087 2.06310 A19 1.98408 0.01263 0.00000 0.04675 0.04659 2.03067 A20 2.15214 0.02422 0.00000 0.08990 0.08990 2.24204 A21 1.79229 0.00800 0.00000 0.04598 0.04561 1.83790 A22 1.90064 0.00355 0.00000 0.01895 0.01867 1.91931 A23 1.92156 -0.00009 0.00000 -0.00126 -0.00142 1.92014 A24 1.95933 -0.00427 0.00000 -0.02226 -0.02278 1.93655 A25 1.95456 -0.00300 0.00000 -0.01518 -0.01543 1.93914 A26 1.93024 -0.00314 0.00000 -0.02024 -0.02034 1.90990 A27 1.77502 0.00810 0.00000 0.04537 0.04469 1.81971 A28 1.93698 0.00537 0.00000 0.03065 0.03005 1.96703 A29 1.91816 0.00397 0.00000 0.02119 0.02072 1.93889 A30 1.93294 -0.00460 0.00000 -0.02326 -0.02410 1.90884 A31 1.93074 -0.00617 0.00000 -0.03637 -0.03691 1.89383 A32 1.96156 -0.00535 0.00000 -0.03016 -0.03057 1.93099 A33 2.24382 0.00298 0.00000 0.02102 0.02062 2.26443 A34 1.64960 0.00329 0.00000 0.00866 0.00913 1.65873 A35 2.38889 -0.00635 0.00000 -0.03070 -0.03103 2.35786 A36 1.64780 0.00222 0.00000 0.00491 0.00495 1.65276 A37 2.23865 0.00365 0.00000 0.02405 0.02371 2.26236 A38 2.39673 -0.00588 0.00000 -0.02903 -0.02927 2.36746 D1 -0.06434 -0.00126 0.00000 -0.01614 -0.01611 -0.08044 D2 -2.16434 -0.00546 0.00000 -0.06707 -0.06703 -2.23137 D3 2.13407 -0.00523 0.00000 -0.07264 -0.07291 2.06116 D4 2.09976 0.00454 0.00000 0.05498 0.05492 2.15468 D5 -0.00024 0.00033 0.00000 0.00405 0.00400 0.00376 D6 -1.98502 0.00056 0.00000 -0.00153 -0.00188 -1.98690 D7 -2.22593 0.00443 0.00000 0.06392 0.06437 -2.16156 D8 1.95725 0.00023 0.00000 0.01299 0.01345 1.97070 D9 -0.02752 0.00046 0.00000 0.00742 0.00757 -0.01996 D10 1.33886 0.00483 0.00000 0.16128 0.16216 1.50103 D11 -1.81904 0.00396 0.00000 0.12917 0.13053 -1.68850 D12 -0.47237 0.00264 0.00000 0.10482 0.10309 -0.36928 D13 2.65291 0.00177 0.00000 0.07270 0.07146 2.72437 D14 -2.74433 0.00183 0.00000 0.09394 0.09407 -2.65026 D15 0.38096 0.00096 0.00000 0.06183 0.06243 0.44339 D16 3.10275 -0.00225 0.00000 -0.02822 -0.02851 3.07424 D17 0.00027 -0.00038 0.00000 -0.00460 -0.00454 -0.00427 D18 -1.05998 0.00292 0.00000 0.03119 0.03091 -1.02908 D19 2.12073 0.00480 0.00000 0.05481 0.05488 2.17560 D20 1.16774 0.00042 0.00000 0.01228 0.01224 1.17998 D21 -1.93474 0.00229 0.00000 0.03590 0.03621 -1.89853 D22 -1.67733 -0.00338 0.00000 -0.08158 -0.08231 -1.75964 D23 1.50450 -0.00319 0.00000 -0.07196 -0.07278 1.43172 D24 0.08431 -0.00012 0.00000 -0.03552 -0.03458 0.04973 D25 -3.01705 0.00007 0.00000 -0.02590 -0.02505 -3.04210 D26 2.37195 -0.00018 0.00000 -0.02475 -0.02483 2.34712 D27 -0.72941 0.00001 0.00000 -0.01513 -0.01530 -0.74471 D28 0.00027 -0.00038 0.00000 -0.00459 -0.00454 -0.00427 D29 -3.13931 0.00182 0.00000 0.02613 0.02678 -3.11252 D30 -2.08689 -0.00451 0.00000 -0.05219 -0.05245 -2.13934 D31 1.05672 -0.00231 0.00000 -0.02147 -0.02112 1.03560 D32 1.95572 -0.00283 0.00000 -0.04472 -0.04491 1.91081 D33 -1.18386 -0.00063 0.00000 -0.01400 -0.01358 -1.19744 D34 -3.13630 0.00052 0.00000 0.01052 0.01066 -3.12564 D35 -0.03215 -0.00011 0.00000 -0.00012 -0.00026 -0.03241 D36 2.97525 0.00030 0.00000 0.01010 0.00986 2.98512 D37 -1.22787 0.00113 0.00000 0.01686 0.01722 -1.21066 D38 0.89114 -0.00055 0.00000 0.00317 0.00305 0.89420 D39 0.01323 0.00456 0.00000 0.11310 0.11237 0.12561 D40 -3.11330 0.00563 0.00000 0.14373 0.14446 -2.96884 D41 -3.03507 -0.00098 0.00000 -0.00977 -0.01001 -3.04508 D42 -0.97848 0.00045 0.00000 0.00135 0.00174 -0.97674 D43 1.20210 0.00025 0.00000 -0.00039 -0.00053 1.20157 D44 -0.00028 0.00039 0.00000 0.00476 0.00476 0.00448 D45 3.13898 -0.00213 0.00000 -0.03070 -0.02964 3.10934 D46 -3.09713 0.00213 0.00000 0.02956 0.02874 -3.06839 D47 0.04213 -0.00040 0.00000 -0.00590 -0.00566 0.03647 Item Value Threshold Converged? Maximum Force 0.024222 0.000450 NO RMS Force 0.006017 0.000300 NO Maximum Displacement 1.092241 0.001800 NO RMS Displacement 0.286276 0.001200 NO Predicted change in Energy=-1.182324D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238038 -0.835869 -0.412520 2 6 0 -0.270893 -1.324679 -0.607739 3 6 0 -1.384325 -0.304333 -0.747997 4 8 0 -2.079067 -0.137665 0.417679 5 6 0 1.604614 0.647969 -0.467284 6 8 0 1.551273 1.520257 0.592492 7 6 0 -3.169336 0.810737 0.338508 8 1 0 -3.710265 0.706371 1.278950 9 1 0 -2.775440 1.823345 0.224619 10 1 0 -3.810436 0.572775 -0.512091 11 6 0 1.289153 1.229175 1.985132 12 1 0 1.239892 2.211969 2.461005 13 1 0 0.348126 0.709331 2.134516 14 1 0 2.113817 0.668625 2.431565 15 6 0 1.202281 -1.677651 0.857472 16 1 0 1.991317 -1.890847 1.570604 17 6 0 -0.064642 -2.081862 0.695073 18 1 0 -0.744722 -2.735158 1.230358 19 1 0 1.860171 -1.273302 -1.200783 20 1 0 -0.342984 -1.967072 -1.494052 21 8 0 -1.678385 0.266743 -1.769462 22 8 0 2.022202 1.095863 -1.511128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598099 0.000000 3 C 2.696640 1.516742 0.000000 4 O 3.489973 2.393737 1.367204 0.000000 5 C 1.529429 2.725545 3.149514 3.869094 0.000000 6 O 2.580600 3.585318 3.707260 3.994826 1.373629 7 C 4.764483 3.722412 2.368573 1.447211 4.844212 8 H 5.452090 4.417470 3.246542 2.028544 5.594702 9 H 4.856478 4.107996 2.721801 2.089921 4.587496 10 H 5.242260 4.017193 2.590557 2.089697 5.415757 11 C 3.164768 3.959658 4.119360 3.958543 2.540012 12 H 4.188850 4.920115 4.849328 4.550983 3.339759 13 H 3.109177 3.469920 3.512518 3.091310 2.889964 14 H 3.334563 4.347122 4.826309 4.720818 2.943304 15 C 1.524059 2.107528 3.339770 3.651332 2.706540 16 H 2.369217 3.191131 4.391798 4.579400 3.278431 17 C 2.115712 1.520916 2.642654 2.813318 3.404331 18 H 3.199639 2.364861 3.198733 3.031154 4.454988 19 H 1.095333 2.212640 3.416236 4.407572 2.072345 20 H 2.224627 1.097004 2.098973 3.164717 3.418455 21 O 3.400378 2.421416 1.206644 2.260018 3.552335 22 O 2.356574 3.454478 3.761296 4.697052 1.210206 6 7 8 9 10 6 O 0.000000 7 C 4.780384 0.000000 8 H 5.368186 1.089922 0.000000 9 H 4.352889 1.092474 1.798094 0.000000 10 H 5.555695 1.091400 1.798808 1.782662 0.000000 11 C 1.446680 4.771224 5.076041 4.469156 5.716011 12 H 2.016622 5.090160 5.307366 4.612520 6.085398 13 H 2.117310 3.950755 4.147595 3.826931 4.931209 14 H 2.103313 5.684434 5.937161 5.487151 6.615971 15 C 3.227790 5.056919 5.476707 5.336642 5.662813 16 H 3.575748 5.953902 6.272052 6.191031 6.638327 17 C 3.949299 4.258331 4.626632 4.777069 4.747137 18 H 4.877195 4.387199 4.543229 5.090705 4.834992 19 H 3.333951 5.657612 6.410768 5.754119 6.003172 20 H 4.483675 4.366092 5.116192 4.820574 4.408888 21 O 4.192948 2.638636 3.689801 2.757336 2.494049 22 O 2.197067 5.518561 6.387286 5.153583 5.940653 11 12 13 14 15 11 C 0.000000 12 H 1.093053 0.000000 13 H 1.085396 1.777572 0.000000 14 H 1.092516 1.773844 1.790966 0.000000 15 C 3.119103 4.207359 2.838680 2.968783 0.000000 16 H 3.224810 4.265038 3.127138 2.703174 1.084706 17 C 3.802627 4.822582 3.167511 3.914877 1.339722 18 H 4.519101 5.470580 3.725094 4.604333 2.246818 19 H 4.091273 5.093187 4.164293 4.126665 2.198347 20 H 4.998459 5.967608 4.561499 5.328530 2.828652 21 O 4.881550 5.495188 4.420823 5.673705 4.356568 22 O 3.574769 4.199469 4.030218 3.966832 3.738304 16 17 18 19 20 16 H 0.000000 17 C 2.242768 0.000000 18 H 2.883494 1.084359 0.000000 19 H 2.842384 2.820097 3.851355 0.000000 20 H 3.853166 2.209733 2.858979 2.328350 0.000000 21 O 5.410910 3.767498 4.345349 3.900834 2.617074 22 O 4.291673 4.395472 5.463363 2.394893 3.869880 21 22 21 O 0.000000 22 O 3.801121 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.123552 0.977011 -0.498189 2 6 0 0.437247 1.319956 -0.483463 3 6 0 1.458257 0.201047 -0.561488 4 8 0 1.986424 -0.099609 0.663213 5 6 0 -1.618959 -0.456565 -0.694612 6 8 0 -1.778092 -1.387044 0.303258 7 6 0 2.983863 -1.148082 0.647856 8 1 0 3.413159 -1.151429 1.649666 9 1 0 2.513130 -2.107547 0.421281 10 1 0 3.743717 -0.929829 -0.104568 11 6 0 -1.661945 -1.201605 1.733295 12 1 0 -1.764136 -2.209129 2.144655 13 1 0 -0.701449 -0.789172 2.025579 14 1 0 -2.478446 -0.585693 2.117442 15 6 0 -1.164126 1.739244 0.820943 16 1 0 -2.010790 1.991759 1.450216 17 6 0 0.145576 2.020942 0.834388 18 1 0 0.813655 2.571107 1.487705 19 1 0 -1.600592 1.518353 -1.322286 20 1 0 0.677420 1.999738 -1.310283 21 8 0 1.819833 -0.339573 -1.577846 22 8 0 -1.946144 -0.801255 -1.807598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1943335 0.7185028 0.6862020 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 722.3647195754 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.05D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996575 -0.029599 0.057850 0.051145 Ang= -9.49 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=206216512. 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) = -611.692301285 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0092 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 0.001434912 -0.003679551 0.005538126 2 6 -0.001743829 -0.001119052 0.001985366 3 6 -0.007653648 0.000493880 0.011432839 4 8 0.004469190 0.001477967 -0.004429088 5 6 0.007716987 0.008757925 0.002611273 6 8 -0.003904148 -0.006466559 -0.000372026 7 6 0.004078532 -0.004492766 0.000290532 8 1 -0.000045723 0.000518656 0.000265732 9 1 -0.000544631 0.000629762 -0.000239260 10 1 -0.000758297 0.000651843 -0.000049716 11 6 0.002688458 0.001645248 -0.010409296 12 1 -0.000155785 -0.000597959 -0.000626949 13 1 -0.004051536 -0.003551438 -0.000900345 14 1 0.000652630 -0.002365717 -0.000220385 15 6 -0.001422576 0.003535370 -0.001946998 16 1 -0.000904430 -0.001483164 0.001781202 17 6 -0.001013210 0.003913414 -0.003303863 18 1 0.001671632 -0.001353713 0.001395815 19 1 0.000211323 0.001135282 0.000788271 20 1 0.000318332 0.000834458 -0.000129371 21 8 0.003353000 0.001380121 -0.004906348 22 8 -0.004397182 0.000135992 0.001444490 ------------------------------------------------------------------- Cartesian Forces: Max 0.011432839 RMS 0.003481152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024104273 RMS 0.004403950 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.59D-03 DEPred=-1.18D-02 R= 3.04D-01 Trust test= 3.04D-01 RLast= 4.59D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00556 0.00677 0.00754 0.00962 0.00988 Eigenvalues --- 0.01030 0.01108 0.01125 0.01749 0.01955 Eigenvalues --- 0.02219 0.03347 0.03829 0.04661 0.06233 Eigenvalues --- 0.06805 0.07434 0.08694 0.09743 0.10175 Eigenvalues --- 0.10606 0.10728 0.11324 0.14355 0.15914 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16103 0.20681 0.21630 0.24405 0.24984 Eigenvalues --- 0.24997 0.25000 0.25000 0.26994 0.29795 Eigenvalues --- 0.30258 0.31383 0.31880 0.32024 0.33271 Eigenvalues --- 0.33719 0.34180 0.34234 0.34290 0.34498 Eigenvalues --- 0.35810 0.36858 0.37794 0.37921 0.41666 Eigenvalues --- 0.48654 0.50916 0.53340 1.00472 1.02448 RFO step: Lambda=-6.54254753D-03 EMin= 5.55818387D-03 Quartic linear search produced a step of -0.40850. Iteration 1 RMS(Cart)= 0.25697697 RMS(Int)= 0.01231541 Iteration 2 RMS(Cart)= 0.04069972 RMS(Int)= 0.00084192 Iteration 3 RMS(Cart)= 0.00080084 RMS(Int)= 0.00077346 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00077346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01997 -0.00219 -0.01348 0.02648 0.01273 3.03270 R2 2.89020 -0.00241 -0.01417 0.02251 0.00834 2.89854 R3 2.88005 -0.00159 -0.00068 -0.00098 -0.00167 2.87838 R4 2.06988 -0.00090 0.01810 -0.03635 -0.01825 2.05163 R5 2.86623 -0.00190 -0.01029 0.01618 0.00589 2.87211 R6 2.87411 -0.00262 0.00456 -0.01566 -0.01104 2.86308 R7 2.07304 -0.00041 0.01388 -0.02734 -0.01346 2.05957 R8 2.58364 -0.00735 0.00990 -0.02839 -0.01849 2.56515 R9 2.28023 0.00399 -0.00153 0.00541 0.00388 2.28411 R10 2.73483 -0.00384 0.00604 -0.01777 -0.01174 2.72310 R11 2.59578 -0.01668 0.00101 -0.02198 -0.02097 2.57482 R12 2.28696 -0.00271 -0.00087 0.00012 -0.00075 2.28620 R13 2.73383 -0.01057 -0.00298 -0.01032 -0.01331 2.72052 R14 2.05965 0.00020 0.00350 -0.00639 -0.00289 2.05677 R15 2.06448 0.00041 0.00197 -0.00308 -0.00111 2.06337 R16 2.06245 0.00034 0.00312 -0.00541 -0.00229 2.06016 R17 2.06557 -0.00080 0.00483 -0.01070 -0.00587 2.05970 R18 2.05110 0.00509 0.00909 -0.00857 0.00053 2.05163 R19 2.06456 0.00162 -0.00007 0.00292 0.00285 2.06741 R20 2.04980 0.00081 -0.01556 0.03139 0.01583 2.06563 R21 2.53171 -0.00100 0.00273 -0.00913 -0.00613 2.52558 R22 2.04914 0.00046 -0.01520 0.03014 0.01494 2.06409 A1 2.11611 -0.00421 -0.01666 -0.00717 -0.02297 2.09314 A2 1.48138 0.00002 0.00533 -0.01320 -0.00777 1.47361 A3 1.90311 0.00230 0.01365 0.00833 0.02180 1.92491 A4 2.17892 0.00044 -0.02268 0.02571 0.00322 2.18213 A5 1.79831 0.00105 0.02405 -0.02402 -0.00021 1.79810 A6 1.97407 0.00043 -0.00619 0.01461 0.00843 1.98250 A7 2.09286 -0.00273 -0.01359 -0.00109 -0.01435 2.07851 A8 1.49030 0.00028 0.00043 0.00036 0.00077 1.49107 A9 1.91756 0.00046 0.01512 -0.01131 0.00390 1.92146 A10 2.11026 0.00001 -0.01511 0.01507 0.00042 2.11068 A11 1.84521 0.00155 0.01448 -0.01099 0.00325 1.84846 A12 1.99266 0.00003 -0.00354 0.00894 0.00535 1.99801 A13 1.95648 -0.00320 -0.01376 0.01969 0.00452 1.96100 A14 2.18409 -0.00310 0.01932 -0.04233 -0.02438 2.15971 A15 2.14150 0.00641 -0.00540 0.02680 0.01996 2.16146 A16 1.99991 0.00135 0.01247 -0.02024 -0.00777 1.99214 A17 2.18850 -0.02083 -0.00958 -0.02923 -0.04259 2.14591 A18 2.06310 0.01075 0.02895 -0.02697 -0.00170 2.06139 A19 2.03067 0.01021 -0.01903 0.06212 0.03918 2.06986 A20 2.24204 -0.02410 -0.03672 0.01195 -0.02478 2.21726 A21 1.83790 0.00010 -0.01863 0.03319 0.01465 1.85255 A22 1.91931 0.00074 -0.00762 0.01619 0.00864 1.92795 A23 1.92014 0.00129 0.00058 0.00382 0.00442 1.92456 A24 1.93655 -0.00072 0.00931 -0.02021 -0.01076 1.92579 A25 1.93914 -0.00042 0.00630 -0.01299 -0.00665 1.93249 A26 1.90990 -0.00091 0.00831 -0.01775 -0.00943 1.90047 A27 1.81971 0.00090 -0.01825 0.03761 0.01956 1.83928 A28 1.96703 -0.00269 -0.01228 0.01024 -0.00184 1.96519 A29 1.93889 -0.00052 -0.00847 0.01207 0.00373 1.94262 A30 1.90884 0.00136 0.00985 -0.01204 -0.00191 1.90692 A31 1.89383 0.00159 0.01508 -0.01836 -0.00316 1.89067 A32 1.93099 -0.00035 0.01249 -0.02747 -0.01486 1.91613 A33 2.26443 0.00249 -0.00842 0.02253 0.01424 2.27867 A34 1.65873 -0.00040 -0.00373 0.00885 0.00490 1.66363 A35 2.35786 -0.00202 0.01268 -0.03260 -0.01977 2.33809 A36 1.65276 0.00011 -0.00202 0.00411 0.00197 1.65473 A37 2.26236 0.00236 -0.00969 0.02601 0.01650 2.27885 A38 2.36746 -0.00242 0.01196 -0.03030 -0.01822 2.34924 D1 -0.08044 -0.00025 0.00658 -0.01472 -0.00827 -0.08871 D2 -2.23137 0.00034 0.02738 -0.03254 -0.00532 -2.23669 D3 2.06116 0.00017 0.02978 -0.04137 -0.01160 2.04956 D4 2.15468 -0.00121 -0.02243 0.00492 -0.01743 2.13725 D5 0.00376 -0.00063 -0.00163 -0.01290 -0.01448 -0.01072 D6 -1.98690 -0.00080 0.00077 -0.02173 -0.02076 -2.00766 D7 -2.16156 -0.00064 -0.02630 0.01634 -0.01010 -2.17166 D8 1.97070 -0.00006 -0.00549 -0.00148 -0.00715 1.96355 D9 -0.01996 -0.00023 -0.00309 -0.01031 -0.01343 -0.03338 D10 1.50103 -0.00475 -0.06624 -0.19017 -0.25623 1.24480 D11 -1.68850 -0.00083 -0.05332 -0.03432 -0.08872 -1.77723 D12 -0.36928 -0.00130 -0.04211 -0.18585 -0.22675 -0.59604 D13 2.72437 0.00261 -0.02919 -0.03000 -0.05925 2.66512 D14 -2.65026 -0.00352 -0.03843 -0.20441 -0.24233 -2.89259 D15 0.44339 0.00040 -0.02550 -0.04857 -0.07483 0.36856 D16 3.07424 0.00169 0.01165 -0.00484 0.00672 3.08096 D17 -0.00427 0.00072 0.00185 0.01466 0.01644 0.01217 D18 -1.02908 -0.00350 -0.01262 -0.01469 -0.02737 -1.05645 D19 2.17560 -0.00447 -0.02242 0.00481 -0.01766 2.15795 D20 1.17998 -0.00085 -0.00500 -0.00907 -0.01418 1.16580 D21 -1.89853 -0.00182 -0.01479 0.01043 -0.00446 -1.90299 D22 -1.75964 0.00243 0.03362 0.07899 0.11256 -1.64708 D23 1.43172 -0.00016 0.02973 -0.01466 0.01579 1.44752 D24 0.04973 0.00075 0.01413 0.08978 0.10315 0.15288 D25 -3.04210 -0.00184 0.01023 -0.00387 0.00638 -3.03571 D26 2.34712 0.00244 0.01014 0.10514 0.11492 2.46204 D27 -0.74471 -0.00015 0.00625 0.01148 0.01816 -0.72655 D28 -0.00427 0.00072 0.00186 0.01466 0.01648 0.01221 D29 -3.11252 -0.00062 -0.01094 0.02069 0.00929 -3.10323 D30 -2.13934 0.00381 0.02142 0.01145 0.03305 -2.10629 D31 1.03560 0.00247 0.00863 0.01749 0.02587 1.06146 D32 1.91081 0.00134 0.01834 0.00306 0.02153 1.93234 D33 -1.19744 0.00001 0.00555 0.00910 0.01434 -1.18310 D34 -3.12564 -0.00075 -0.00435 -0.03518 -0.04065 3.11690 D35 -0.03241 0.00146 0.00011 0.05355 0.05477 0.02235 D36 2.98512 0.00063 -0.00403 0.01396 0.01002 2.99513 D37 -1.21066 0.00023 -0.00703 0.01749 0.01035 -1.20031 D38 0.89420 0.00040 -0.00125 0.00824 0.00701 0.90121 D39 0.12561 -0.00117 -0.04590 0.02797 -0.01642 0.10919 D40 -2.96884 -0.00505 -0.05901 -0.12315 -0.18367 3.13067 D41 -3.04508 0.00027 0.00409 -0.00839 -0.00417 -3.04925 D42 -0.97674 0.00106 -0.00071 0.00554 0.00470 -0.97205 D43 1.20157 -0.00185 0.00022 -0.01366 -0.01343 1.18814 D44 0.00448 -0.00075 -0.00195 -0.01534 -0.01736 -0.01288 D45 3.10934 0.00088 0.01211 -0.02005 -0.00853 3.10081 D46 -3.06839 -0.00209 -0.01174 0.00237 -0.00923 -3.07762 D47 0.03647 -0.00045 0.00231 -0.00235 -0.00040 0.03607 Item Value Threshold Converged? Maximum Force 0.024104 0.000450 NO RMS Force 0.004404 0.000300 NO Maximum Displacement 1.221868 0.001800 NO RMS Displacement 0.290250 0.001200 NO Predicted change in Energy=-3.054542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321645 -0.876369 -0.445706 2 6 0 -0.202875 -1.357072 -0.588020 3 6 0 -1.303490 -0.311538 -0.661998 4 8 0 -1.851119 -0.051510 0.552528 5 6 0 1.661340 0.618265 -0.503571 6 8 0 1.348683 1.488626 0.497036 7 6 0 -2.878145 0.959067 0.531769 8 1 0 -3.326073 0.955728 1.523712 9 1 0 -2.446195 1.937885 0.313695 10 1 0 -3.623258 0.724742 -0.228766 11 6 0 0.788688 1.166086 1.783477 12 1 0 0.593307 2.125427 2.262510 13 1 0 -0.139753 0.608640 1.706405 14 1 0 1.502830 0.612636 2.400392 15 6 0 1.314800 -1.722970 0.820500 16 1 0 2.117513 -1.953407 1.525753 17 6 0 0.049651 -2.133040 0.688521 18 1 0 -0.601524 -2.805007 1.251974 19 1 0 1.924736 -1.295468 -1.245289 20 1 0 -0.318736 -1.976240 -1.477426 21 8 0 -1.618836 0.260503 -1.678994 22 8 0 2.117199 1.059737 -1.533584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.604834 0.000000 3 C 2.693910 1.519858 0.000000 4 O 3.426849 2.392081 1.357419 0.000000 5 C 1.533842 2.717422 3.111245 3.728446 0.000000 6 O 2.546114 3.417993 3.408514 3.551596 1.362534 7 C 4.686419 3.711536 2.349267 1.441000 4.668512 8 H 5.369960 4.422988 3.236377 2.033032 5.394261 9 H 4.763752 4.086847 2.705117 2.090180 4.391032 10 H 5.202181 4.020203 2.577381 2.086496 5.292809 11 C 3.070003 3.601878 3.541318 3.156954 2.508429 12 H 4.108003 4.570255 4.253162 3.693009 3.326175 13 H 2.995416 3.021985 2.794699 2.167027 2.850968 14 H 3.217178 3.964819 4.255322 3.886472 2.908292 15 C 1.523174 2.102653 3.323460 3.590073 2.711943 16 H 2.383289 3.194974 4.380098 4.507152 3.307529 17 C 2.117466 1.515076 2.640600 2.822089 3.404159 18 H 3.209415 2.375083 3.220782 3.103620 4.463327 19 H 1.085678 2.227673 3.424878 4.363102 2.069274 20 H 2.228231 1.089879 2.099023 3.189592 3.405958 21 O 3.385248 2.410750 1.208699 2.265171 3.502736 22 O 2.359002 3.481063 3.786974 4.618905 1.209807 6 7 8 9 10 6 O 0.000000 7 C 4.260013 0.000000 8 H 4.815744 1.088394 0.000000 9 H 3.825774 1.091889 1.789682 0.000000 10 H 5.082372 1.090190 1.792443 1.775234 0.000000 11 C 1.439638 3.880116 4.128316 3.635987 4.869207 12 H 2.023118 4.050536 4.156388 3.615471 5.093898 13 H 2.110069 3.000227 3.210371 3.004365 3.986624 14 H 2.100925 4.775428 4.919816 4.658904 5.762102 15 C 3.228023 4.985727 5.404408 5.272930 5.610407 16 H 3.673820 5.867463 6.172172 6.118715 6.573224 17 C 3.852352 4.261185 4.651188 4.789799 4.743269 18 H 4.775828 4.457573 4.651896 5.174767 4.876740 19 H 3.334474 5.595403 6.348720 5.655974 5.991227 20 H 4.322509 4.382177 5.162107 4.801518 4.446833 21 O 3.879376 2.638432 3.695311 2.732937 2.517219 22 O 2.213138 5.406412 6.243965 5.000815 5.896408 11 12 13 14 15 11 C 0.000000 12 H 1.089946 0.000000 13 H 1.085675 1.774055 0.000000 14 H 1.094025 1.770531 1.783175 0.000000 15 C 3.090431 4.172542 2.887379 2.826034 0.000000 16 H 3.400505 4.416209 3.419352 2.779821 1.093084 17 C 3.553778 4.572477 2.930661 3.546966 1.336479 18 H 4.240846 5.172812 3.474583 4.174621 2.242604 19 H 4.064883 5.077389 4.074339 4.136407 2.195966 20 H 4.661984 5.625177 4.104926 5.005782 2.830733 21 O 4.313346 4.889476 3.710769 5.148804 4.334496 22 O 3.574793 4.227088 3.974273 4.006684 3.732160 16 17 18 19 20 16 H 0.000000 17 C 2.238142 0.000000 18 H 2.862402 1.092268 0.000000 19 H 2.854597 2.820832 3.859666 0.000000 20 H 3.867159 2.202640 2.866435 2.355951 0.000000 21 O 5.397417 3.757396 4.361520 3.894360 2.594978 22 O 4.294017 4.405262 5.485166 2.380577 3.892826 21 22 21 O 0.000000 22 O 3.823333 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.357072 0.840651 -0.383061 2 6 0 0.147774 1.374670 -0.543540 3 6 0 1.277659 0.368277 -0.686712 4 8 0 1.864346 0.078017 0.502462 5 6 0 -1.652135 -0.660549 -0.492624 6 8 0 -1.287056 -1.559368 0.464110 7 6 0 2.921011 -0.897897 0.415675 8 1 0 3.394219 -0.919506 1.395577 9 1 0 2.513782 -1.880546 0.169122 10 1 0 3.638593 -0.610249 -0.352992 11 6 0 -0.704023 -1.270254 1.748260 12 1 0 -0.466932 -2.241074 2.183319 13 1 0 0.204564 -0.681056 1.670768 14 1 0 -1.418558 -0.764488 2.404408 15 6 0 -1.343346 1.636423 0.915637 16 1 0 -2.134178 1.813296 1.649213 17 6 0 -0.095227 2.091272 0.769049 18 1 0 0.549429 2.760783 1.342828 19 1 0 -1.993287 1.271649 -1.149982 20 1 0 0.221460 2.031811 -1.409895 21 8 0 1.583907 -0.152908 -1.733388 22 8 0 -2.120813 -1.075262 -1.527992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1969063 0.8059687 0.7437352 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 736.6787109256 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.98D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995551 0.008228 -0.065587 -0.067154 Ang= 10.81 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=206216512. 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) = -611.694337358 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0090 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 -0.000717443 0.001427135 0.009799988 2 6 -0.003227340 -0.000384985 0.001761807 3 6 0.009534728 0.002999352 0.002346654 4 8 -0.005035108 -0.001192262 -0.004280429 5 6 -0.014541359 0.000697817 -0.002665027 6 8 0.002361518 0.000412905 -0.002621202 7 6 -0.000778193 0.000530446 0.000577001 8 1 0.000172947 -0.000873278 0.001575158 9 1 0.000974270 0.000555157 -0.000586764 10 1 -0.000958445 -0.000278832 -0.000669456 11 6 0.005846258 -0.003705854 -0.000662338 12 1 0.000831364 0.002614513 -0.001249074 13 1 -0.000561772 -0.001061745 -0.000943747 14 1 0.001169457 -0.000723266 -0.000405708 15 6 0.006092287 0.000172584 0.003087313 16 1 -0.003698391 0.000721528 -0.002613864 17 6 -0.004931474 -0.001364816 0.002294569 18 1 0.003648363 0.002318995 -0.002175503 19 1 0.002308208 -0.002772440 -0.003760338 20 1 0.000095184 -0.001552307 -0.003905309 21 8 -0.002693163 -0.001245711 -0.000648334 22 8 0.004108102 0.002705063 0.005744603 ------------------------------------------------------------------- Cartesian Forces: Max 0.014541359 RMS 0.003476358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010196115 RMS 0.002612478 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.04D-03 DEPred=-3.05D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 5.0454D-01 1.6067D+00 Trust test= 6.67D-01 RLast= 5.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.00685 0.00735 0.00962 0.01031 Eigenvalues --- 0.01077 0.01125 0.01666 0.01713 0.01954 Eigenvalues --- 0.03281 0.03364 0.03738 0.04830 0.06464 Eigenvalues --- 0.06736 0.07386 0.08809 0.09713 0.10109 Eigenvalues --- 0.10491 0.10593 0.11664 0.12736 0.15908 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16393 0.20044 0.20830 0.24498 0.24961 Eigenvalues --- 0.24992 0.25000 0.26421 0.26994 0.29644 Eigenvalues --- 0.29977 0.31719 0.31884 0.32210 0.33248 Eigenvalues --- 0.33734 0.34194 0.34246 0.34305 0.34497 Eigenvalues --- 0.35679 0.36627 0.37792 0.37921 0.41992 Eigenvalues --- 0.48103 0.50805 0.53882 1.00537 1.02273 RFO step: Lambda=-2.38783000D-03 EMin= 5.61301308D-03 Quartic linear search produced a step of -0.31624. Iteration 1 RMS(Cart)= 0.12504139 RMS(Int)= 0.00286264 Iteration 2 RMS(Cart)= 0.00517626 RMS(Int)= 0.00017108 Iteration 3 RMS(Cart)= 0.00001643 RMS(Int)= 0.00017089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03270 0.00138 -0.00402 0.00984 0.00578 3.03848 R2 2.89854 0.00085 -0.00264 0.00782 0.00519 2.90373 R3 2.87838 -0.00100 0.00053 -0.00345 -0.00296 2.87542 R4 2.05163 0.00512 0.00577 -0.00410 0.00167 2.05330 R5 2.87211 -0.00046 -0.00186 0.00347 0.00161 2.87372 R6 2.86308 0.00066 0.00349 -0.00668 -0.00315 2.85993 R7 2.05957 0.00406 0.00426 -0.00255 0.00171 2.06128 R8 2.56515 -0.00100 0.00585 -0.01501 -0.00917 2.55599 R9 2.28411 0.00066 -0.00123 0.00322 0.00199 2.28610 R10 2.72310 0.00036 0.00371 -0.00836 -0.00465 2.71845 R11 2.57482 -0.00811 0.00663 -0.02599 -0.01936 2.55546 R12 2.28620 -0.00236 0.00024 -0.00207 -0.00183 2.28437 R13 2.72052 -0.00510 0.00421 -0.01841 -0.01420 2.70632 R14 2.05677 0.00137 0.00091 0.00026 0.00118 2.05794 R15 2.06337 0.00100 0.00035 0.00097 0.00132 2.06469 R16 2.06016 0.00118 0.00072 0.00040 0.00112 2.06128 R17 2.05970 0.00160 0.00186 -0.00158 0.00027 2.05997 R18 2.05163 0.00109 -0.00017 0.00267 0.00250 2.05413 R19 2.06741 0.00090 -0.00090 0.00382 0.00291 2.07032 R20 2.06563 -0.00455 -0.00501 0.00448 -0.00053 2.06510 R21 2.52558 0.00214 0.00194 -0.00082 0.00116 2.52673 R22 2.06409 -0.00472 -0.00473 0.00353 -0.00120 2.06289 A1 2.09314 0.00190 0.00726 -0.00104 0.00616 2.09930 A2 1.47361 0.00136 0.00246 -0.00183 0.00066 1.47427 A3 1.92491 -0.00262 -0.00689 -0.01194 -0.01881 1.90610 A4 2.18213 -0.00145 -0.00102 0.00598 0.00501 2.18714 A5 1.79810 0.00044 0.00007 -0.00700 -0.00704 1.79106 A6 1.98250 0.00012 -0.00267 0.01538 0.01272 1.99522 A7 2.07851 0.00197 0.00454 0.00001 0.00451 2.08302 A8 1.49107 -0.00111 -0.00024 -0.00226 -0.00248 1.48859 A9 1.92146 -0.00086 -0.00123 -0.01709 -0.01841 1.90305 A10 2.11068 0.00097 -0.00013 0.01615 0.01595 2.12663 A11 1.84846 -0.00169 -0.00103 -0.01129 -0.01247 1.83598 A12 1.99801 0.00099 -0.00169 0.01453 0.01280 2.01081 A13 1.96100 0.00329 -0.00143 0.01178 0.01008 1.97108 A14 2.15971 -0.00057 0.00771 -0.02033 -0.01288 2.14682 A15 2.16146 -0.00253 -0.00631 0.01020 0.00361 2.16507 A16 1.99214 0.00451 0.00246 0.00479 0.00725 1.99939 A17 2.14591 0.00149 0.01347 -0.02789 -0.01492 2.13099 A18 2.06139 0.00473 0.00054 0.01300 0.01304 2.07443 A19 2.06986 -0.00549 -0.01239 0.02078 0.00789 2.07775 A20 2.21726 -0.00690 0.00784 -0.03688 -0.02905 2.18822 A21 1.85255 -0.00170 -0.00463 0.00639 0.00177 1.85432 A22 1.92795 -0.00078 -0.00273 0.00443 0.00170 1.92965 A23 1.92456 0.00061 -0.00140 0.00600 0.00461 1.92918 A24 1.92579 0.00099 0.00340 -0.00589 -0.00246 1.92332 A25 1.93249 0.00049 0.00210 -0.00385 -0.00174 1.93075 A26 1.90047 0.00037 0.00298 -0.00671 -0.00372 1.89674 A27 1.83928 -0.00330 -0.00619 0.00480 -0.00137 1.83791 A28 1.96519 -0.00038 0.00058 -0.00243 -0.00185 1.96334 A29 1.94262 -0.00096 -0.00118 -0.00056 -0.00173 1.94089 A30 1.90692 0.00210 0.00061 0.00663 0.00725 1.91417 A31 1.89067 0.00174 0.00100 0.00295 0.00397 1.89464 A32 1.91613 0.00083 0.00470 -0.01025 -0.00555 1.91058 A33 2.27867 0.00107 -0.00450 0.01572 0.01113 2.28980 A34 1.66363 -0.00095 -0.00155 0.00049 -0.00104 1.66260 A35 2.33809 -0.00019 0.00625 -0.01775 -0.01158 2.32651 A36 1.65473 0.00071 -0.00062 0.00348 0.00285 1.65759 A37 2.27885 0.00055 -0.00522 0.01622 0.01074 2.28959 A38 2.34924 -0.00130 0.00576 -0.02045 -0.01487 2.33436 D1 -0.08871 0.00151 0.00261 0.00757 0.01021 -0.07850 D2 -2.23669 0.00053 0.00168 -0.01003 -0.00829 -2.24497 D3 2.04956 -0.00005 0.00367 -0.02338 -0.01966 2.02990 D4 2.13725 0.00128 0.00551 0.01320 0.01867 2.15592 D5 -0.01072 0.00029 0.00458 -0.00440 0.00017 -0.01055 D6 -2.00766 -0.00029 0.00657 -0.01775 -0.01120 -2.01886 D7 -2.17166 0.00176 0.00319 0.02834 0.03149 -2.14017 D8 1.96355 0.00077 0.00226 0.01074 0.01299 1.97655 D9 -0.03338 0.00019 0.00425 -0.00261 0.00162 -0.03177 D10 1.24480 0.00809 0.08103 -0.00096 0.07997 1.32477 D11 -1.77723 0.00122 0.02806 -0.06074 -0.03256 -1.80979 D12 -0.59604 0.00557 0.07171 -0.00211 0.06947 -0.52657 D13 2.66512 -0.00130 0.01874 -0.06188 -0.04306 2.62206 D14 -2.89259 0.00623 0.07663 -0.02330 0.05324 -2.83935 D15 0.36856 -0.00064 0.02366 -0.08307 -0.05929 0.30927 D16 3.08096 -0.00130 -0.00213 -0.01637 -0.01851 3.06245 D17 0.01217 -0.00034 -0.00520 0.00497 -0.00022 0.01195 D18 -1.05645 0.00168 0.00866 -0.01708 -0.00844 -1.06489 D19 2.15795 0.00264 0.00558 0.00426 0.00986 2.16780 D20 1.16580 0.00098 0.00448 -0.00336 0.00115 1.16695 D21 -1.90299 0.00193 0.00141 0.01798 0.01945 -1.88354 D22 -1.64708 -0.00378 -0.03559 -0.00088 -0.03631 -1.68339 D23 1.44752 0.00053 -0.00499 0.03760 0.03235 1.47987 D24 0.15288 -0.00314 -0.03262 0.00753 -0.02479 0.12809 D25 -3.03571 0.00118 -0.00202 0.04601 0.04388 -2.99184 D26 2.46204 -0.00258 -0.03634 0.03216 -0.00402 2.45802 D27 -0.72655 0.00174 -0.00574 0.07064 0.06465 -0.66191 D28 0.01221 -0.00034 -0.00521 0.00500 -0.00021 0.01200 D29 -3.10323 0.00099 -0.00294 0.03246 0.02987 -3.07336 D30 -2.10629 -0.00224 -0.01045 0.00207 -0.00846 -2.11475 D31 1.06146 -0.00091 -0.00818 0.02954 0.02162 1.08308 D32 1.93234 -0.00172 -0.00681 -0.01369 -0.02071 1.91163 D33 -1.18310 -0.00038 -0.00454 0.01377 0.00937 -1.17373 D34 3.11690 0.00236 0.01285 0.03519 0.04867 -3.11762 D35 0.02235 -0.00202 -0.01732 -0.00237 -0.02031 0.00204 D36 2.99513 0.00041 -0.00317 0.04350 0.04034 3.03547 D37 -1.20031 0.00015 -0.00327 0.04265 0.03937 -1.16094 D38 0.90121 0.00050 -0.00222 0.04104 0.03883 0.94004 D39 0.10919 0.00263 0.00519 0.05403 0.05890 0.16809 D40 3.13067 0.01020 0.05808 0.11355 0.17196 -2.98055 D41 -3.04925 -0.00020 0.00132 -0.01085 -0.00954 -3.05879 D42 -0.97205 0.00006 -0.00149 -0.00112 -0.00262 -0.97467 D43 1.18814 0.00013 0.00425 -0.01685 -0.01258 1.17556 D44 -0.01288 0.00035 0.00549 -0.00533 0.00019 -0.01269 D45 3.10081 -0.00102 0.00270 -0.03368 -0.03049 3.07032 D46 -3.07762 0.00128 0.00292 0.01485 0.01753 -3.06008 D47 0.03607 -0.00010 0.00013 -0.01350 -0.01315 0.02292 Item Value Threshold Converged? Maximum Force 0.010196 0.000450 NO RMS Force 0.002612 0.000300 NO Maximum Displacement 0.545597 0.001800 NO RMS Displacement 0.125167 0.001200 NO Predicted change in Energy=-3.022770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290770 -0.837500 -0.420915 2 6 0 -0.234505 -1.325395 -0.565207 3 6 0 -1.341304 -0.288528 -0.676811 4 8 0 -1.938460 -0.025427 0.507936 5 6 0 1.636767 0.657556 -0.499596 6 8 0 1.396419 1.505647 0.525912 7 6 0 -3.012616 0.928813 0.437141 8 1 0 -3.461938 0.955844 1.428774 9 1 0 -2.631098 1.916831 0.168796 10 1 0 -3.747080 0.623454 -0.309270 11 6 0 0.992271 1.118957 1.844289 12 1 0 0.809211 2.053472 2.374822 13 1 0 0.087677 0.516237 1.841902 14 1 0 1.791548 0.575829 2.360463 15 6 0 1.283051 -1.672789 0.850904 16 1 0 2.080019 -1.913395 1.558841 17 6 0 0.019066 -2.087870 0.717269 18 1 0 -0.612359 -2.777930 1.280106 19 1 0 1.879502 -1.260338 -1.230371 20 1 0 -0.327956 -1.940844 -1.460916 21 8 0 -1.661607 0.223165 -1.725182 22 8 0 2.133007 1.088935 -1.513968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.607895 0.000000 3 C 2.700864 1.520709 0.000000 4 O 3.456899 2.396876 1.352569 0.000000 5 C 1.536586 2.727280 3.129759 3.776749 0.000000 6 O 2.529423 3.444598 3.487225 3.669596 1.352291 7 C 4.730248 3.715381 2.348636 1.438540 4.750560 8 H 5.406076 4.426775 3.237134 2.032688 5.459339 9 H 4.828576 4.098103 2.691139 2.089768 4.499688 10 H 5.246597 4.025134 2.598952 2.088056 5.387318 11 C 3.007985 3.644929 3.712483 3.418280 2.474280 12 H 4.050403 4.598898 4.407056 3.918773 3.300864 13 H 2.898340 3.047882 3.005587 2.485578 2.811096 14 H 3.159801 4.034735 4.448248 4.207888 2.865409 15 C 1.521608 2.104526 3.337265 3.634496 2.716518 16 H 2.387446 3.195989 4.398158 4.562565 3.323165 17 C 2.115684 1.513410 2.651735 2.851209 3.411023 18 H 3.206344 2.378616 3.249309 3.151358 4.475318 19 H 1.086562 2.217138 3.409463 4.373048 2.066705 20 H 2.217937 1.090781 2.090895 3.184168 3.396462 21 O 3.397448 2.404205 1.209754 2.263905 3.545424 22 O 2.369658 3.512015 3.830023 4.680464 1.208839 6 7 8 9 10 6 O 0.000000 7 C 4.447494 0.000000 8 H 4.972029 1.089017 0.000000 9 H 4.064173 1.092586 1.789228 0.000000 10 H 5.285014 1.090785 1.792369 1.773919 0.000000 11 C 1.432125 4.249157 4.476520 4.070956 5.229224 12 H 2.015786 4.430105 4.510267 4.089126 5.478056 13 H 2.103227 3.428613 3.600513 3.486071 4.398227 14 H 2.094340 5.186882 5.348978 5.114830 6.148670 15 C 3.197018 5.039076 5.455141 5.354550 5.649863 16 H 3.636496 5.938964 6.242014 6.228763 6.624238 17 C 3.853191 4.286017 4.678442 4.833407 4.752779 18 H 4.790932 4.495750 4.699284 5.229828 4.891013 19 H 3.311884 5.613002 6.365021 5.691888 6.004625 20 H 4.335811 4.364052 5.153926 4.779339 4.426321 21 O 4.007956 2.645525 3.704787 2.719480 2.552300 22 O 2.208466 5.505442 6.323041 5.119941 6.020248 11 12 13 14 15 11 C 0.000000 12 H 1.090090 0.000000 13 H 1.086999 1.779805 0.000000 14 H 1.095567 1.774435 1.782030 0.000000 15 C 2.977450 4.053625 2.683809 2.755652 0.000000 16 H 3.234167 4.244622 3.154784 2.630980 1.092805 17 C 3.535681 4.530179 2.837407 3.596814 1.337090 18 H 4.251925 5.153806 3.414265 4.265400 2.235650 19 H 3.987701 5.012413 3.975641 4.034023 2.203991 20 H 4.693587 5.653370 4.137463 5.042705 2.830496 21 O 4.537249 5.124939 3.983714 5.361076 4.347628 22 O 3.546839 4.219650 3.971551 3.923147 3.733920 16 17 18 19 20 16 H 0.000000 17 C 2.232983 0.000000 18 H 2.841481 1.091634 0.000000 19 H 2.871654 2.817683 3.849019 0.000000 20 H 3.862386 2.210550 2.880069 2.321445 0.000000 21 O 5.417514 3.759137 4.374842 3.871055 2.555660 22 O 4.296388 4.420323 5.504228 2.379869 3.903679 21 22 21 O 0.000000 22 O 3.897853 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.272331 0.844750 -0.493530 2 6 0 0.263805 1.309572 -0.591264 3 6 0 1.359680 0.256281 -0.638072 4 8 0 1.908609 0.012589 0.573842 5 6 0 -1.635614 -0.647137 -0.551806 6 8 0 -1.445295 -1.474659 0.500657 7 6 0 2.971477 -0.956754 0.564735 8 1 0 3.383121 -0.966957 1.572903 9 1 0 2.586719 -1.945642 0.304339 10 1 0 3.737362 -0.677956 -0.160181 11 6 0 -1.085295 -1.063255 1.824337 12 1 0 -0.934958 -1.987715 2.382072 13 1 0 -0.173065 -0.472431 1.842497 14 1 0 -1.895732 -0.498271 2.297887 15 6 0 -1.300565 1.708637 0.758746 16 1 0 -2.119988 1.975544 1.430705 17 6 0 -0.026907 2.104273 0.663467 18 1 0 0.592503 2.798802 1.234103 19 1 0 -1.824639 1.256570 -1.333755 20 1 0 0.398996 1.903196 -1.496326 21 8 0 1.711784 -0.283247 -1.662004 22 8 0 -2.099574 -1.095101 -1.574235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2087001 0.7683660 0.7219684 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 732.4477412168 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.75D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998867 0.030373 0.028566 0.022923 Ang= 5.45 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=206216512. 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) = -611.696034793 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0090 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 -0.004252792 0.003928646 0.003833107 2 6 -0.000038654 0.003138618 0.000934741 3 6 0.004416454 -0.002840932 -0.000818066 4 8 -0.000165293 0.000077825 -0.000031860 5 6 0.000218826 -0.007002354 0.000781727 6 8 -0.000160187 0.005000996 -0.001145584 7 6 -0.001014826 0.002500762 0.000228260 8 1 0.000514975 -0.001051443 0.001268381 9 1 0.000843218 0.000184107 -0.000374516 10 1 -0.000597384 -0.000868419 -0.000687279 11 6 0.001744709 -0.002374077 0.000603680 12 1 -0.000045395 0.001779832 -0.000403108 13 1 -0.002245185 0.000098130 -0.000396837 14 1 0.000349233 0.000151682 -0.000712028 15 6 0.005034720 -0.002652788 0.001850075 16 1 -0.003069111 0.001477076 -0.002912096 17 6 -0.003564565 -0.003284273 0.002062769 18 1 0.002157284 0.002928955 -0.002123483 19 1 0.003294409 -0.003380769 -0.002042033 20 1 -0.000754009 -0.002628269 -0.002120591 21 8 -0.001044283 0.001634904 0.000596400 22 8 -0.001622144 0.003181793 0.001608340 ------------------------------------------------------------------- Cartesian Forces: Max 0.007002354 RMS 0.002314467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006755762 RMS 0.001574346 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.70D-03 DEPred=-3.02D-03 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 8.4853D-01 8.5671D-01 Trust test= 5.62D-01 RLast= 2.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.00565 0.00704 0.00938 0.01018 Eigenvalues --- 0.01057 0.01123 0.01467 0.01687 0.01964 Eigenvalues --- 0.03343 0.03452 0.04425 0.04811 0.06629 Eigenvalues --- 0.07404 0.07903 0.09007 0.09889 0.10086 Eigenvalues --- 0.10469 0.10595 0.12637 0.15159 0.15828 Eigenvalues --- 0.15997 0.16000 0.16000 0.16042 0.16086 Eigenvalues --- 0.16466 0.20940 0.23557 0.24552 0.24999 Eigenvalues --- 0.25000 0.25719 0.26812 0.27068 0.29666 Eigenvalues --- 0.30311 0.31781 0.32071 0.32343 0.33642 Eigenvalues --- 0.34057 0.34228 0.34271 0.34437 0.34533 Eigenvalues --- 0.35663 0.37578 0.37921 0.39568 0.40893 Eigenvalues --- 0.46570 0.50345 0.51132 1.00355 1.02189 RFO step: Lambda=-1.15730054D-03 EMin= 5.11699594D-03 Quartic linear search produced a step of -0.22564. Iteration 1 RMS(Cart)= 0.04659215 RMS(Int)= 0.00116874 Iteration 2 RMS(Cart)= 0.00170645 RMS(Int)= 0.00008271 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00008271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03848 -0.00199 -0.00131 -0.00927 -0.01056 3.02792 R2 2.90373 0.00040 -0.00117 -0.00460 -0.00577 2.89796 R3 2.87542 -0.00010 0.00067 -0.00078 -0.00016 2.87527 R4 2.05330 0.00462 -0.00038 0.01382 0.01344 2.06674 R5 2.87372 -0.00241 -0.00036 -0.00735 -0.00771 2.86601 R6 2.85993 0.00000 0.00071 0.00327 0.00402 2.86395 R7 2.06128 0.00329 -0.00038 0.01006 0.00967 2.07095 R8 2.55599 0.00070 0.00207 0.00593 0.00799 2.56398 R9 2.28610 0.00045 -0.00045 -0.00072 -0.00117 2.28493 R10 2.71845 0.00068 0.00105 0.00401 0.00506 2.72350 R11 2.55546 0.00143 0.00437 0.00499 0.00936 2.56482 R12 2.28437 -0.00088 0.00041 -0.00050 -0.00009 2.28429 R13 2.70632 -0.00069 0.00320 0.00050 0.00371 2.71003 R14 2.05794 0.00092 -0.00027 0.00248 0.00222 2.06016 R15 2.06469 0.00055 -0.00030 0.00135 0.00106 2.06575 R16 2.06128 0.00112 -0.00025 0.00262 0.00237 2.06365 R17 2.05997 0.00134 -0.00006 0.00382 0.00376 2.06373 R18 2.05413 0.00182 -0.00056 0.00506 0.00450 2.05863 R19 2.07032 -0.00016 -0.00066 -0.00072 -0.00138 2.06894 R20 2.06510 -0.00445 0.00012 -0.01165 -0.01153 2.05357 R21 2.52673 0.00142 -0.00026 0.00246 0.00218 2.52892 R22 2.06289 -0.00419 0.00027 -0.01108 -0.01081 2.05208 A1 2.09930 -0.00204 -0.00139 -0.01001 -0.01139 2.08791 A2 1.47427 0.00053 -0.00015 0.00416 0.00405 1.47832 A3 1.90610 0.00049 0.00425 0.00540 0.00968 1.91577 A4 2.18714 0.00141 -0.00113 0.00390 0.00277 2.18991 A5 1.79106 0.00075 0.00159 0.00814 0.00978 1.80083 A6 1.99522 -0.00148 -0.00287 -0.01353 -0.01641 1.97881 A7 2.08302 -0.00228 -0.00102 -0.01221 -0.01330 2.06971 A8 1.48859 0.00066 0.00056 0.00001 0.00051 1.48910 A9 1.90305 0.00088 0.00415 0.01091 0.01508 1.91812 A10 2.12663 0.00000 -0.00360 -0.00853 -0.01225 2.11438 A11 1.83598 0.00125 0.00281 0.01101 0.01393 1.84992 A12 2.01081 -0.00079 -0.00289 -0.00252 -0.00539 2.00542 A13 1.97108 -0.00224 -0.00227 -0.00938 -0.01178 1.95929 A14 2.14682 0.00329 0.00291 0.01527 0.01804 2.16487 A15 2.16507 -0.00103 -0.00081 -0.00532 -0.00626 2.15880 A16 1.99939 0.00283 -0.00164 0.00912 0.00748 2.00687 A17 2.13099 0.00547 0.00337 0.01289 0.01621 2.14720 A18 2.07443 0.00127 -0.00294 0.00964 0.00664 2.08107 A19 2.07775 -0.00676 -0.00178 -0.02272 -0.02453 2.05322 A20 2.18822 0.00061 0.00655 -0.00455 0.00200 2.19022 A21 1.85432 -0.00201 -0.00040 -0.01253 -0.01296 1.84135 A22 1.92965 -0.00054 -0.00038 -0.00426 -0.00467 1.92498 A23 1.92918 -0.00029 -0.00104 -0.00146 -0.00252 1.92665 A24 1.92332 0.00120 0.00056 0.00729 0.00781 1.93113 A25 1.93075 0.00080 0.00039 0.00447 0.00483 1.93558 A26 1.89674 0.00080 0.00084 0.00621 0.00704 1.90378 A27 1.83791 -0.00198 0.00031 -0.01317 -0.01290 1.82501 A28 1.96334 -0.00016 0.00042 -0.00293 -0.00254 1.96080 A29 1.94089 -0.00044 0.00039 -0.00290 -0.00253 1.93836 A30 1.91417 0.00017 -0.00163 0.00130 -0.00038 1.91379 A31 1.89464 0.00098 -0.00090 0.00638 0.00546 1.90010 A32 1.91058 0.00136 0.00125 0.01083 0.01207 1.92265 A33 2.28980 -0.00018 -0.00251 -0.00454 -0.00709 2.28270 A34 1.66260 -0.00048 0.00023 -0.00301 -0.00279 1.65980 A35 2.32651 0.00076 0.00261 0.00866 0.01124 2.33776 A36 1.65759 -0.00070 -0.00064 -0.00117 -0.00178 1.65581 A37 2.28959 0.00011 -0.00242 -0.00514 -0.00767 2.28193 A38 2.33436 0.00063 0.00336 0.00724 0.01051 2.34487 D1 -0.07850 -0.00125 -0.00230 -0.01810 -0.02039 -0.09889 D2 -2.24497 -0.00102 0.00187 -0.00459 -0.00273 -2.24770 D3 2.02990 -0.00047 0.00444 -0.00270 0.00171 2.03161 D4 2.15592 0.00013 -0.00421 -0.01398 -0.01817 2.13775 D5 -0.01055 0.00036 -0.00004 -0.00047 -0.00051 -0.01106 D6 -2.01886 0.00091 0.00253 0.00143 0.00393 -2.01493 D7 -2.14017 -0.00124 -0.00710 -0.02665 -0.03372 -2.17389 D8 1.97655 -0.00101 -0.00293 -0.01314 -0.01606 1.96049 D9 -0.03177 -0.00046 -0.00037 -0.01125 -0.01162 -0.04339 D10 1.32477 -0.00093 -0.01804 0.06950 0.05134 1.37611 D11 -1.80979 0.00041 0.00735 0.10097 0.10846 -1.70133 D12 -0.52657 -0.00101 -0.01567 0.06929 0.05348 -0.47309 D13 2.62206 0.00033 0.00972 0.10076 0.11059 2.73265 D14 -2.83935 -0.00093 -0.01201 0.07708 0.06494 -2.77442 D15 0.30927 0.00040 0.01338 0.10855 0.12205 0.43132 D16 3.06245 0.00071 0.00418 0.01290 0.01703 3.07947 D17 0.01195 -0.00041 0.00005 0.00053 0.00058 0.01253 D18 -1.06489 -0.00097 0.00190 0.00478 0.00666 -1.05823 D19 2.16780 -0.00210 -0.00222 -0.00759 -0.00979 2.15802 D20 1.16695 0.00002 -0.00026 0.00580 0.00551 1.17247 D21 -1.88354 -0.00111 -0.00439 -0.00657 -0.01093 -1.89447 D22 -1.68339 0.00108 0.00819 -0.01142 -0.00324 -1.68663 D23 1.47987 0.00015 -0.00730 -0.03942 -0.04687 1.43300 D24 0.12809 0.00022 0.00559 -0.02713 -0.02139 0.10670 D25 -2.99184 -0.00070 -0.00990 -0.05514 -0.06502 -3.05685 D26 2.45802 0.00041 0.00091 -0.02692 -0.02594 2.43208 D27 -0.66191 -0.00052 -0.01459 -0.05492 -0.06957 -0.73148 D28 0.01200 -0.00041 0.00005 0.00052 0.00057 0.01257 D29 -3.07336 -0.00100 -0.00674 -0.01580 -0.02246 -3.09582 D30 -2.11475 0.00189 0.00191 0.01778 0.01965 -2.09510 D31 1.08308 0.00131 -0.00488 0.00146 -0.00339 1.07969 D32 1.91163 0.00081 0.00467 0.01242 0.01708 1.92871 D33 -1.17373 0.00022 -0.00211 -0.00390 -0.00595 -1.17968 D34 -3.11762 -0.00092 -0.01098 -0.02744 -0.03822 3.12734 D35 0.00204 0.00008 0.00458 0.00120 0.00558 0.00762 D36 3.03547 0.00012 -0.00910 0.00183 -0.00728 3.02820 D37 -1.16094 0.00006 -0.00888 0.00077 -0.00810 -1.16903 D38 0.94004 0.00053 -0.00876 0.00479 -0.00399 0.93605 D39 0.16809 -0.00052 -0.01329 -0.00107 -0.01475 0.15334 D40 -2.98055 -0.00182 -0.03880 -0.03247 -0.07088 -3.05144 D41 -3.05879 -0.00042 0.00215 -0.02512 -0.02298 -3.08177 D42 -0.97467 -0.00155 0.00059 -0.03343 -0.03281 -1.00748 D43 1.17556 -0.00022 0.00284 -0.02360 -0.02078 1.15478 D44 -0.01269 0.00045 -0.00004 -0.00051 -0.00056 -0.01324 D45 3.07032 0.00103 0.00688 0.01582 0.02285 3.09317 D46 -3.06008 -0.00064 -0.00396 -0.01216 -0.01624 -3.07633 D47 0.02292 -0.00006 0.00297 0.00418 0.00717 0.03009 Item Value Threshold Converged? Maximum Force 0.006756 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.246086 0.001800 NO RMS Displacement 0.046832 0.001200 NO Predicted change in Energy=-6.899029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281744 -0.847417 -0.414585 2 6 0 -0.230068 -1.348539 -0.589779 3 6 0 -1.329717 -0.310588 -0.706376 4 8 0 -1.941409 -0.074238 0.481428 5 6 0 1.598559 0.650625 -0.499563 6 8 0 1.378851 1.512488 0.525635 7 6 0 -2.985846 0.918061 0.441475 8 1 0 -3.443350 0.899540 1.430849 9 1 0 -2.564034 1.904185 0.230285 10 1 0 -3.717144 0.669831 -0.330620 11 6 0 1.002750 1.141758 1.858944 12 1 0 0.857284 2.091815 2.377472 13 1 0 0.078475 0.565688 1.883526 14 1 0 1.806233 0.587296 2.354579 15 6 0 1.258808 -1.673991 0.862633 16 1 0 2.041593 -1.883820 1.586613 17 6 0 0.001318 -2.103418 0.703851 18 1 0 -0.646089 -2.777647 1.256561 19 1 0 1.908054 -1.279711 -1.200066 20 1 0 -0.313230 -1.978147 -1.482906 21 8 0 -1.615176 0.260565 -1.733169 22 8 0 2.002783 1.110388 -1.541867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.602308 0.000000 3 C 2.681987 1.516630 0.000000 4 O 3.433564 2.387471 1.356800 0.000000 5 C 1.533533 2.710844 3.088932 3.744215 0.000000 6 O 2.542164 3.466735 3.489670 3.680188 1.357244 7 C 4.697028 3.714199 2.360064 1.441215 4.687627 8 H 5.365072 4.411573 3.240306 2.026196 5.404563 9 H 4.772544 4.086578 2.702979 2.089232 4.408092 10 H 5.224745 4.037410 2.608107 2.089567 5.318422 11 C 3.033742 3.703737 3.759066 3.470486 2.481684 12 H 4.076130 4.671504 4.479356 4.014904 3.302098 13 H 2.953986 3.142722 3.075459 2.540731 2.827894 14 H 3.162556 4.069794 4.473234 4.241597 2.862388 15 C 1.521525 2.105272 3.319807 3.598044 2.715668 16 H 2.378297 3.191183 4.370193 4.512242 3.312373 17 C 2.113748 1.515539 2.640953 2.818019 3.403548 18 H 3.199228 2.371581 3.225965 3.096305 4.458191 19 H 1.093674 2.224579 3.415566 4.370235 2.076701 20 H 2.227959 1.095900 2.101665 3.183464 3.395930 21 O 3.370227 2.411448 1.209135 2.263395 3.464394 22 O 2.371426 3.455202 3.717899 4.588433 1.208792 6 7 8 9 10 6 O 0.000000 7 C 4.405793 0.000000 8 H 4.944567 1.090190 0.000000 9 H 3.973286 1.093146 1.795511 0.000000 10 H 5.235686 1.092037 1.797360 1.779862 0.000000 11 C 1.434087 4.238886 4.473225 3.994468 5.224395 12 H 2.009217 4.460429 4.562134 4.043641 5.502835 13 H 2.105060 3.404958 3.566458 3.392290 4.395453 14 H 2.093722 5.170435 5.339373 5.034487 6.142052 15 C 3.206498 4.991312 5.390382 5.274214 5.628272 16 H 3.619366 5.868307 6.152719 6.115587 6.584828 17 C 3.873518 4.256915 4.627312 4.781859 4.752683 18 H 4.799989 4.449392 4.623499 5.162490 4.882174 19 H 3.324828 5.610269 6.348887 5.672977 6.016602 20 H 4.368285 4.385674 5.154483 4.803504 4.463874 21 O 3.953948 2.653321 3.709652 2.730746 2.559865 22 O 2.196712 5.371877 6.208210 4.962506 5.863342 11 12 13 14 15 11 C 0.000000 12 H 1.092081 0.000000 13 H 1.089379 1.783141 0.000000 14 H 1.094837 1.778935 1.790952 0.000000 15 C 2.997773 4.078879 2.729756 2.763873 0.000000 16 H 3.210526 4.222999 3.153106 2.598380 1.086705 17 C 3.587238 4.597137 2.919197 3.636285 1.338245 18 H 4.294563 5.218068 3.477925 4.306085 2.236485 19 H 4.005075 5.026936 4.032542 4.016414 2.198114 20 H 4.757475 5.730376 4.237616 5.079361 2.839959 21 O 4.531370 5.134579 4.005251 5.340644 4.329028 22 O 3.544936 4.199594 3.966482 3.936312 3.753384 16 17 18 19 20 16 H 0.000000 17 C 2.233879 0.000000 18 H 2.851578 1.085914 0.000000 19 H 2.854533 2.817629 3.847398 0.000000 20 H 3.869888 2.212812 2.873095 2.345615 0.000000 21 O 5.384357 3.760390 4.371309 3.881984 2.601831 22 O 4.330609 4.402007 5.473988 2.416273 3.860886 21 22 21 O 0.000000 22 O 3.721348 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.260456 0.860290 -0.501801 2 6 0 0.268929 1.324927 -0.613528 3 6 0 1.349875 0.261598 -0.645995 4 8 0 1.895835 0.046202 0.577295 5 6 0 -1.605583 -0.632683 -0.562150 6 8 0 -1.456661 -1.469689 0.495846 7 6 0 2.918813 -0.968202 0.617306 8 1 0 3.326395 -0.931284 1.627765 9 1 0 2.486475 -1.950954 0.411761 10 1 0 3.693228 -0.756982 -0.123107 11 6 0 -1.139845 -1.069408 1.835999 12 1 0 -1.041576 -2.007288 2.386784 13 1 0 -0.205483 -0.512099 1.891860 14 1 0 -1.954757 -0.484719 2.275006 15 6 0 -1.283403 1.721856 0.752079 16 1 0 -2.096709 1.968124 1.429436 17 6 0 -0.010362 2.120560 0.645767 18 1 0 0.623214 2.796563 1.212168 19 1 0 -1.836875 1.283143 -1.329484 20 1 0 0.410671 1.927278 -1.518005 21 8 0 1.673824 -0.344023 -1.641126 22 8 0 -1.967045 -1.113166 -1.610796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1906191 0.7848709 0.7350211 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 733.6938709941 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.83D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.003991 0.007082 0.001948 Ang= 0.96 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=206216512. 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) = -611.696535113 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0090 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 0.002756895 0.000369230 0.003045121 2 6 -0.001253694 -0.001911188 -0.001209932 3 6 0.003031725 0.003797456 0.003435240 4 8 -0.000177003 -0.000670507 -0.001344334 5 6 -0.005396756 0.002062479 -0.002138977 6 8 -0.000213600 -0.000372936 0.000121615 7 6 0.000663623 -0.000316316 0.000237133 8 1 -0.000024426 0.000048607 0.000053470 9 1 0.000038015 -0.000015410 -0.000242170 10 1 -0.000240675 -0.000019075 -0.000009890 11 6 0.001582137 -0.000040577 -0.001179833 12 1 0.000100453 -0.000064469 0.000231545 13 1 -0.000835770 -0.000319511 -0.000345494 14 1 -0.000312949 -0.000337471 0.000225782 15 6 0.000611285 -0.000421720 -0.000466859 16 1 -0.000669981 -0.000270462 -0.000071745 17 6 -0.001097637 0.000713892 0.000025065 18 1 0.000771840 -0.000078045 -0.000076379 19 1 0.000072056 -0.000315376 -0.000099116 20 1 0.000033296 0.000103932 -0.000229565 21 8 -0.001048156 -0.001007470 -0.000718210 22 8 0.001609323 -0.000935063 0.000757534 ------------------------------------------------------------------- Cartesian Forces: Max 0.005396756 RMS 0.001325091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003411473 RMS 0.000806160 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.00D-04 DEPred=-6.90D-04 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 1.4270D+00 8.4723D-01 Trust test= 7.25D-01 RLast= 2.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00697 0.00715 0.00849 0.01010 Eigenvalues --- 0.01047 0.01085 0.01703 0.01951 0.02354 Eigenvalues --- 0.03192 0.03616 0.03994 0.04864 0.06611 Eigenvalues --- 0.07387 0.07965 0.08827 0.09918 0.10130 Eigenvalues --- 0.10562 0.10686 0.11982 0.15176 0.15898 Eigenvalues --- 0.15913 0.15999 0.16000 0.16038 0.16065 Eigenvalues --- 0.16623 0.20906 0.22683 0.24497 0.24741 Eigenvalues --- 0.24998 0.25504 0.26368 0.27124 0.29732 Eigenvalues --- 0.30497 0.30749 0.31936 0.32105 0.33688 Eigenvalues --- 0.33798 0.34146 0.34236 0.34289 0.34531 Eigenvalues --- 0.36320 0.37216 0.37921 0.38517 0.43490 Eigenvalues --- 0.47529 0.50762 0.52051 1.00239 1.02216 RFO step: Lambda=-1.13511354D-03 EMin= 5.07402557D-03 Quartic linear search produced a step of -0.21626. Iteration 1 RMS(Cart)= 0.05455104 RMS(Int)= 0.00096962 Iteration 2 RMS(Cart)= 0.00131637 RMS(Int)= 0.00015789 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00015789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02792 -0.00105 0.00228 -0.00442 -0.00219 3.02574 R2 2.89796 -0.00059 0.00125 0.00317 0.00442 2.90237 R3 2.87527 -0.00005 0.00003 -0.00385 -0.00393 2.87134 R4 2.06674 0.00024 -0.00291 0.01309 0.01018 2.07693 R5 2.86601 -0.00049 0.00167 -0.00702 -0.00535 2.86066 R6 2.86395 -0.00040 -0.00087 -0.00248 -0.00322 2.86073 R7 2.07095 0.00012 -0.00209 0.00925 0.00715 2.07811 R8 2.56398 -0.00143 -0.00173 -0.00758 -0.00931 2.55467 R9 2.28493 0.00038 0.00025 0.00214 0.00240 2.28733 R10 2.72350 -0.00053 -0.00109 -0.00305 -0.00414 2.71936 R11 2.56482 -0.00149 -0.00202 -0.01132 -0.01335 2.55147 R12 2.28429 -0.00047 0.00002 -0.00221 -0.00219 2.28209 R13 2.71003 -0.00093 -0.00080 -0.01189 -0.01269 2.69734 R14 2.06016 0.00006 -0.00048 0.00289 0.00241 2.06257 R15 2.06575 0.00005 -0.00023 0.00213 0.00190 2.06765 R16 2.06365 0.00017 -0.00051 0.00380 0.00328 2.06694 R17 2.06373 0.00004 -0.00081 0.00330 0.00249 2.06622 R18 2.05863 0.00087 -0.00097 0.00848 0.00750 2.06613 R19 2.06894 0.00004 0.00030 0.00136 0.00166 2.07060 R20 2.05357 -0.00048 0.00249 -0.01065 -0.00816 2.04542 R21 2.52892 0.00019 -0.00047 0.00157 0.00115 2.53007 R22 2.05208 -0.00045 0.00234 -0.01036 -0.00803 2.04405 A1 2.08791 -0.00204 0.00246 -0.03468 -0.03203 2.05589 A2 1.47832 0.00008 -0.00088 0.00318 0.00246 1.48078 A3 1.91577 0.00056 -0.00209 0.00623 0.00404 1.91981 A4 2.18991 0.00129 -0.00060 0.03126 0.03078 2.22069 A5 1.80083 0.00037 -0.00211 0.00453 0.00212 1.80295 A6 1.97881 -0.00045 0.00355 -0.01487 -0.01147 1.96734 A7 2.06971 -0.00174 0.00288 -0.03566 -0.03279 2.03693 A8 1.48910 0.00034 -0.00011 -0.00142 -0.00171 1.48739 A9 1.91812 0.00045 -0.00326 0.01122 0.00802 1.92614 A10 2.11438 0.00015 0.00265 -0.00420 -0.00188 2.11250 A11 1.84992 0.00084 -0.00301 0.01544 0.01238 1.86229 A12 2.00542 -0.00027 0.00117 0.01035 0.01147 2.01689 A13 1.95929 -0.00028 0.00255 -0.00411 -0.00179 1.95751 A14 2.16487 0.00002 -0.00390 0.00360 -0.00053 2.16434 A15 2.15880 0.00028 0.00135 0.00119 0.00232 2.16113 A16 2.00687 -0.00004 -0.00162 0.01290 0.01128 2.01815 A17 2.14720 -0.00219 -0.00351 0.00239 -0.00180 2.14540 A18 2.08107 0.00062 -0.00144 0.01240 0.01028 2.09135 A19 2.05322 0.00165 0.00530 -0.01146 -0.00683 2.04639 A20 2.19022 -0.00341 -0.00043 -0.02458 -0.02501 2.16521 A21 1.84135 0.00007 0.00280 -0.00871 -0.00590 1.83545 A22 1.92498 -0.00011 0.00101 -0.00132 -0.00031 1.92468 A23 1.92665 0.00014 0.00055 0.00145 0.00200 1.92866 A24 1.93113 0.00009 -0.00169 0.00494 0.00326 1.93439 A25 1.93558 -0.00010 -0.00105 0.00153 0.00049 1.93607 A26 1.90378 -0.00008 -0.00152 0.00186 0.00034 1.90412 A27 1.82501 0.00038 0.00279 -0.00891 -0.00612 1.81889 A28 1.96080 -0.00084 0.00055 -0.00566 -0.00511 1.95569 A29 1.93836 0.00069 0.00055 0.00241 0.00296 1.94132 A30 1.91379 0.00003 0.00008 0.00078 0.00085 1.91464 A31 1.90010 -0.00011 -0.00118 0.00588 0.00471 1.90481 A32 1.92265 -0.00012 -0.00261 0.00517 0.00257 1.92521 A33 2.28270 0.00062 0.00153 0.00924 0.01086 2.29356 A34 1.65980 -0.00020 0.00060 -0.00325 -0.00281 1.65699 A35 2.33776 -0.00037 -0.00243 -0.00614 -0.00848 2.32928 A36 1.65581 -0.00022 0.00038 0.00120 0.00163 1.65744 A37 2.28193 0.00063 0.00166 0.00909 0.01076 2.29268 A38 2.34487 -0.00039 -0.00227 -0.00998 -0.01225 2.33262 D1 -0.09889 -0.00088 0.00441 -0.05385 -0.04937 -0.14826 D2 -2.24770 -0.00081 0.00059 -0.03891 -0.03838 -2.28608 D3 2.03161 -0.00067 -0.00037 -0.05030 -0.05065 1.98096 D4 2.13775 0.00004 0.00393 -0.02579 -0.02173 2.11602 D5 -0.01106 0.00012 0.00011 -0.01085 -0.01074 -0.02180 D6 -2.01493 0.00025 -0.00085 -0.02223 -0.02301 -2.03795 D7 -2.17389 -0.00038 0.00729 -0.04017 -0.03286 -2.20675 D8 1.96049 -0.00031 0.00347 -0.02523 -0.02187 1.93862 D9 -0.04339 -0.00017 0.00251 -0.03662 -0.03415 -0.07753 D10 1.37611 0.00001 -0.01110 0.04807 0.03682 1.41294 D11 -1.70133 -0.00137 -0.02345 -0.01431 -0.03813 -1.73946 D12 -0.47309 0.00071 -0.01157 0.04991 0.03874 -0.43434 D13 2.73265 -0.00067 -0.02392 -0.01248 -0.03621 2.69645 D14 -2.77442 -0.00024 -0.01404 0.03796 0.02398 -2.75044 D15 0.43132 -0.00163 -0.02639 -0.02443 -0.05097 0.38035 D16 3.07947 0.00056 -0.00368 0.00990 0.00615 3.08562 D17 0.01253 -0.00014 -0.00013 0.01227 0.01212 0.02465 D18 -1.05823 -0.00153 -0.00144 -0.02091 -0.02232 -1.08055 D19 2.15802 -0.00223 0.00212 -0.01855 -0.01635 2.14167 D20 1.17247 -0.00006 -0.00119 0.00254 0.00133 1.17379 D21 -1.89447 -0.00076 0.00236 0.00490 0.00730 -1.88717 D22 -1.68663 0.00008 0.00070 0.00119 0.00185 -1.68478 D23 1.43300 0.00109 0.01014 0.03525 0.04536 1.47836 D24 0.10670 -0.00065 0.00463 -0.03015 -0.02555 0.08115 D25 -3.05685 0.00036 0.01406 0.00391 0.01796 -3.03889 D26 2.43208 0.00000 0.00561 -0.00157 0.00407 2.43615 D27 -0.73148 0.00101 0.01505 0.03249 0.04758 -0.68389 D28 0.01257 -0.00013 -0.00012 0.01230 0.01216 0.02473 D29 -3.09582 -0.00051 0.00486 0.00370 0.00846 -3.08736 D30 -2.09510 0.00169 -0.00425 0.05706 0.05288 -2.04222 D31 1.07969 0.00132 0.00073 0.04846 0.04917 1.12887 D32 1.92871 0.00050 -0.00369 0.02487 0.02121 1.94992 D33 -1.17968 0.00013 0.00129 0.01627 0.01751 -1.16218 D34 3.12734 0.00048 0.00827 0.00290 0.01114 3.13849 D35 0.00762 -0.00052 -0.00121 -0.03105 -0.03223 -0.02461 D36 3.02820 0.00023 0.00157 0.05052 0.05210 3.08030 D37 -1.16903 0.00032 0.00175 0.05064 0.05239 -1.11664 D38 0.93605 0.00023 0.00086 0.05305 0.05391 0.98997 D39 0.15334 -0.00129 0.00319 -0.03629 -0.03277 0.12057 D40 -3.05144 0.00004 0.01533 0.02597 0.04096 -3.01048 D41 -3.08177 -0.00021 0.00497 -0.08046 -0.07550 3.12591 D42 -1.00748 -0.00038 0.00710 -0.08793 -0.08083 -1.08830 D43 1.15478 -0.00064 0.00449 -0.08352 -0.07903 1.07575 D44 -0.01324 0.00015 0.00012 -0.01296 -0.01283 -0.02607 D45 3.09317 0.00057 -0.00494 -0.00322 -0.00825 3.08493 D46 -3.07633 -0.00066 0.00351 -0.01156 -0.00802 -3.08435 D47 0.03009 -0.00023 -0.00155 -0.00182 -0.00344 0.02665 Item Value Threshold Converged? Maximum Force 0.003411 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.196539 0.001800 NO RMS Displacement 0.054606 0.001200 NO Predicted change in Energy=-6.483650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287973 -0.848385 -0.390931 2 6 0 -0.215431 -1.359834 -0.595586 3 6 0 -1.288000 -0.296391 -0.696900 4 8 0 -1.902962 -0.078073 0.487043 5 6 0 1.554367 0.659297 -0.512697 6 8 0 1.318039 1.529747 0.492018 7 6 0 -2.935623 0.924069 0.476655 8 1 0 -3.352730 0.914682 1.485232 9 1 0 -2.510461 1.904193 0.240509 10 1 0 -3.700957 0.677874 -0.264961 11 6 0 0.934938 1.142721 1.811425 12 1 0 0.847252 2.088095 2.353730 13 1 0 -0.025529 0.620447 1.823447 14 1 0 1.708280 0.527487 2.284732 15 6 0 1.250427 -1.675464 0.883139 16 1 0 2.010423 -1.881104 1.625891 17 6 0 0.004531 -2.126464 0.691110 18 1 0 -0.630745 -2.817026 1.229210 19 1 0 1.941040 -1.283521 -1.160409 20 1 0 -0.290641 -1.972280 -1.505840 21 8 0 -1.578993 0.276042 -1.722920 22 8 0 2.005186 1.108611 -1.538978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.601152 0.000000 3 C 2.652160 1.513797 0.000000 4 O 3.397983 2.379655 1.351873 0.000000 5 C 1.535870 2.686251 3.004384 3.673734 0.000000 6 O 2.536930 3.447330 3.397019 3.599994 1.350180 7 C 4.661873 3.710170 2.362501 1.439022 4.605316 8 H 5.307025 4.398394 3.239059 2.020834 5.304389 9 H 4.733234 4.076775 2.686208 2.087873 4.317397 10 H 5.218694 4.050983 2.637826 2.090396 5.261194 11 C 2.989901 3.657845 3.647491 3.361251 2.453352 12 H 4.043552 4.660041 4.421699 3.967428 3.279921 13 H 2.964157 3.131980 2.964215 2.408041 2.820488 14 H 3.037902 3.944474 4.306576 4.079149 2.804759 15 C 1.519448 2.105941 3.292716 3.557023 2.737124 16 H 2.378237 3.187649 4.334313 4.456734 3.351892 17 C 2.109863 1.513834 2.635599 2.806435 3.407581 18 H 3.190906 2.371872 3.239674 3.109857 4.460244 19 H 1.099062 2.230519 3.408221 4.352419 2.084127 20 H 2.235662 1.099686 2.111331 3.187347 3.363864 21 O 3.355299 2.409621 1.210402 2.261479 3.380750 22 O 2.379547 3.451717 3.678071 4.559233 1.207631 6 7 8 9 10 6 O 0.000000 7 C 4.296593 0.000000 8 H 4.814650 1.091464 0.000000 9 H 3.854980 1.094153 1.799412 0.000000 10 H 5.146749 1.093775 1.800143 1.782313 0.000000 11 C 1.427372 4.100081 4.306101 3.862433 5.100881 12 H 1.999841 4.380469 4.446463 3.971619 5.434379 13 H 2.098738 3.220974 3.357265 3.213810 4.227708 14 H 2.090607 4.999225 5.138379 4.885892 5.981923 15 C 3.229694 4.944271 5.316054 5.231749 5.601120 16 H 3.660459 5.801129 6.049761 6.056909 6.537856 17 C 3.890092 4.242198 4.598956 4.772256 4.744369 18 H 4.820336 4.458093 4.626056 5.176946 4.886009 19 H 3.321614 5.597792 6.313122 5.651544 6.039953 20 H 4.340907 4.394890 5.163086 4.796289 4.493702 21 O 3.856231 2.664304 3.721054 2.715430 2.605733 22 O 2.185056 5.339328 6.155544 4.918393 5.862485 11 12 13 14 15 11 C 0.000000 12 H 1.093397 0.000000 13 H 1.093349 1.787998 0.000000 14 H 1.095714 1.783712 1.796530 0.000000 15 C 2.983859 4.060735 2.789884 2.650865 0.000000 16 H 3.214748 4.199673 3.231391 2.515287 1.082387 17 C 3.578873 4.608361 2.971298 3.533532 1.338855 18 H 4.297666 5.244924 3.540569 4.215558 2.227496 19 H 3.966193 4.991326 4.049184 3.899092 2.192408 20 H 4.712698 5.716444 4.228082 4.961145 2.858358 21 O 4.422960 5.078315 3.886976 5.189476 4.313414 22 O 3.517356 4.177724 3.958284 3.878997 3.766615 16 17 18 19 20 16 H 0.000000 17 C 2.226571 0.000000 18 H 2.830031 1.081667 0.000000 19 H 2.850506 2.808691 3.830927 0.000000 20 H 3.887280 2.222047 2.882667 2.360956 0.000000 21 O 5.362063 3.755946 4.379648 3.890924 2.600371 22 O 4.353713 4.409266 5.479200 2.422752 3.842371 21 22 21 O 0.000000 22 O 3.684203 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.287496 0.834212 -0.475146 2 6 0 0.225957 1.319390 -0.669445 3 6 0 1.289938 0.242604 -0.677111 4 8 0 1.870944 0.091308 0.534129 5 6 0 -1.565922 -0.675743 -0.512725 6 8 0 -1.365282 -1.485581 0.548827 7 6 0 2.893240 -0.918429 0.612400 8 1 0 3.283457 -0.851400 1.629519 9 1 0 2.464532 -1.907403 0.424485 10 1 0 3.680494 -0.724282 -0.121686 11 6 0 -1.013471 -1.022461 1.852337 12 1 0 -0.949882 -1.933883 2.452990 13 1 0 -0.048385 -0.508672 1.858841 14 1 0 -1.792808 -0.373021 2.266404 15 6 0 -1.275405 1.736766 0.747136 16 1 0 -2.052744 1.993626 1.455182 17 6 0 -0.020308 2.164582 0.562098 18 1 0 0.607447 2.881069 1.074516 19 1 0 -1.915400 1.227409 -1.286977 20 1 0 0.331585 1.874775 -1.612684 21 8 0 1.602255 -0.393538 -1.658362 22 8 0 -1.993854 -1.182657 -1.521826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1898129 0.8104460 0.7496982 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 737.8749594881 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.74D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.015821 -0.012212 -0.006680 Ang= 2.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.696487808 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0089 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 0.002237479 0.000435042 -0.004260885 2 6 0.002460299 -0.002721624 -0.003668451 3 6 -0.003436531 -0.001767185 -0.002693574 4 8 -0.000120951 0.000186445 0.002019541 5 6 0.007509508 -0.000772448 0.000117524 6 8 -0.003072891 0.001094862 0.001216372 7 6 -0.000227886 0.000652938 -0.000147944 8 1 -0.000169878 0.000565932 -0.000997418 9 1 -0.000497422 -0.000528902 0.000079246 10 1 0.000574858 0.000037689 0.000582246 11 6 -0.001227449 0.000973192 0.003282810 12 1 -0.000060001 -0.001371166 0.001012532 13 1 0.001776788 0.000495814 0.000496205 14 1 -0.001096283 0.000661100 0.000385307 15 6 -0.002951767 0.000112587 -0.001233489 16 1 0.001988888 -0.000327312 0.001457328 17 6 0.001505862 0.002226996 0.000430472 18 1 -0.001802887 -0.001745082 0.000829972 19 1 -0.002185841 0.001729208 0.001770277 20 1 -0.000542855 0.001775882 0.002111690 21 8 0.000689182 0.000499017 0.001323867 22 8 -0.001350222 -0.002212985 -0.004113628 ------------------------------------------------------------------- Cartesian Forces: Max 0.007509508 RMS 0.001930977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006597010 RMS 0.001457065 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 DE= 4.73D-05 DEPred=-6.48D-04 R=-7.30D-02 Trust test=-7.30D-02 RLast= 2.62D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51509. Iteration 1 RMS(Cart)= 0.02812008 RMS(Int)= 0.00026016 Iteration 2 RMS(Cart)= 0.00035507 RMS(Int)= 0.00004226 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02574 0.00203 0.00113 0.00000 0.00114 3.02688 R2 2.90237 -0.00087 -0.00228 0.00000 -0.00228 2.90010 R3 2.87134 0.00058 0.00202 0.00000 0.00205 2.87339 R4 2.07693 -0.00322 -0.00524 0.00000 -0.00524 2.07168 R5 2.86066 0.00200 0.00276 0.00000 0.00276 2.86342 R6 2.86073 0.00049 0.00166 0.00000 0.00163 2.86236 R7 2.07811 -0.00270 -0.00369 0.00000 -0.00369 2.07442 R8 2.55467 0.00169 0.00480 0.00000 0.00480 2.55947 R9 2.28733 -0.00105 -0.00123 0.00000 -0.00123 2.28609 R10 2.71936 0.00074 0.00213 0.00000 0.00213 2.72149 R11 2.55147 0.00660 0.00688 0.00000 0.00688 2.55835 R12 2.28209 0.00217 0.00113 0.00000 0.00113 2.28322 R13 2.69734 0.00474 0.00654 0.00000 0.00654 2.70388 R14 2.06257 -0.00086 -0.00124 0.00000 -0.00124 2.06133 R15 2.06765 -0.00068 -0.00098 0.00000 -0.00098 2.06667 R16 2.06694 -0.00081 -0.00169 0.00000 -0.00169 2.06524 R17 2.06622 -0.00068 -0.00128 0.00000 -0.00128 2.06494 R18 2.06613 -0.00179 -0.00386 0.00000 -0.00386 2.06227 R19 2.07060 -0.00098 -0.00085 0.00000 -0.00085 2.06975 R20 2.04542 0.00246 0.00420 0.00000 0.00420 2.04962 R21 2.53007 -0.00029 -0.00059 0.00000 -0.00061 2.52946 R22 2.04405 0.00259 0.00413 0.00000 0.00413 2.04819 A1 2.05589 0.00140 0.01650 0.00000 0.01645 2.07234 A2 1.48078 -0.00056 -0.00126 0.00000 -0.00131 1.47947 A3 1.91981 -0.00047 -0.00208 0.00000 -0.00206 1.91776 A4 2.22069 -0.00057 -0.01586 0.00000 -0.01589 2.20480 A5 1.80295 -0.00038 -0.00109 0.00000 -0.00102 1.80193 A6 1.96734 0.00065 0.00591 0.00000 0.00594 1.97329 A7 2.03693 0.00121 0.01689 0.00000 0.01690 2.05382 A8 1.48739 -0.00022 0.00088 0.00000 0.00093 1.48832 A9 1.92614 0.00011 -0.00413 0.00000 -0.00415 1.92200 A10 2.11250 -0.00056 0.00097 0.00000 0.00106 2.11356 A11 1.86229 -0.00080 -0.00638 0.00000 -0.00637 1.85593 A12 2.01689 0.00059 -0.00591 0.00000 -0.00590 2.01099 A13 1.95751 0.00204 0.00092 0.00000 0.00099 1.95850 A14 2.16434 -0.00052 0.00027 0.00000 0.00034 2.16468 A15 2.16113 -0.00150 -0.00120 0.00000 -0.00112 2.16000 A16 2.01815 -0.00296 -0.00581 0.00000 -0.00581 2.01234 A17 2.14540 -0.00045 0.00093 0.00000 0.00112 2.14652 A18 2.09135 -0.00392 -0.00530 0.00000 -0.00510 2.08624 A19 2.04639 0.00439 0.00352 0.00000 0.00371 2.05010 A20 2.16521 0.00396 0.01288 0.00000 0.01288 2.17809 A21 1.83545 0.00122 0.00304 0.00000 0.00304 1.83849 A22 1.92468 0.00024 0.00016 0.00000 0.00016 1.92483 A23 1.92866 -0.00050 -0.00103 0.00000 -0.00103 1.92762 A24 1.93439 -0.00039 -0.00168 0.00000 -0.00168 1.93271 A25 1.93607 -0.00038 -0.00025 0.00000 -0.00025 1.93582 A26 1.90412 -0.00017 -0.00017 0.00000 -0.00017 1.90395 A27 1.81889 0.00215 0.00315 0.00000 0.00315 1.82204 A28 1.95569 0.00029 0.00263 0.00000 0.00264 1.95833 A29 1.94132 0.00071 -0.00153 0.00000 -0.00153 1.93980 A30 1.91464 -0.00073 -0.00044 0.00000 -0.00043 1.91421 A31 1.90481 -0.00136 -0.00243 0.00000 -0.00243 1.90238 A32 1.92521 -0.00098 -0.00132 0.00000 -0.00132 1.92389 A33 2.29356 -0.00063 -0.00559 0.00000 -0.00561 2.28795 A34 1.65699 0.00056 0.00145 0.00000 0.00149 1.65848 A35 2.32928 0.00005 0.00437 0.00000 0.00435 2.33362 A36 1.65744 0.00022 -0.00084 0.00000 -0.00085 1.65658 A37 2.29268 -0.00063 -0.00554 0.00000 -0.00553 2.28715 A38 2.33262 0.00039 0.00631 0.00000 0.00632 2.33894 D1 -0.14826 0.00026 0.02543 0.00000 0.02541 -0.12285 D2 -2.28608 0.00075 0.01977 0.00000 0.01978 -2.26629 D3 1.98096 0.00019 0.02609 0.00000 0.02609 2.00705 D4 2.11602 -0.00029 0.01119 0.00000 0.01116 2.12718 D5 -0.02180 0.00019 0.00553 0.00000 0.00553 -0.01627 D6 -2.03795 -0.00037 0.01185 0.00000 0.01184 -2.02611 D7 -2.20675 0.00018 0.01693 0.00000 0.01692 -2.18983 D8 1.93862 0.00067 0.01126 0.00000 0.01129 1.94991 D9 -0.07753 0.00010 0.01759 0.00000 0.01760 -0.05993 D10 1.41294 -0.00064 -0.01897 0.00000 -0.01893 1.39401 D11 -1.73946 0.00154 0.01964 0.00000 0.01972 -1.71973 D12 -0.43434 -0.00070 -0.01996 0.00000 -0.02005 -0.45439 D13 2.69645 0.00148 0.01865 0.00000 0.01860 2.71505 D14 -2.75044 -0.00069 -0.01235 0.00000 -0.01236 -2.76280 D15 0.38035 0.00149 0.02625 0.00000 0.02629 0.40664 D16 3.08562 -0.00049 -0.00317 0.00000 -0.00314 3.08247 D17 0.02465 -0.00021 -0.00624 0.00000 -0.00624 0.01842 D18 -1.08055 0.00067 0.01150 0.00000 0.01149 -1.06906 D19 2.14167 0.00094 0.00842 0.00000 0.00840 2.15007 D20 1.17379 0.00021 -0.00068 0.00000 -0.00068 1.17312 D21 -1.88717 0.00049 -0.00376 0.00000 -0.00377 -1.89094 D22 -1.68478 0.00050 -0.00096 0.00000 -0.00094 -1.68573 D23 1.47836 -0.00045 -0.02337 0.00000 -0.02335 1.45501 D24 0.08115 0.00073 0.01316 0.00000 0.01315 0.09431 D25 -3.03889 -0.00023 -0.00925 0.00000 -0.00925 -3.04814 D26 2.43615 0.00016 -0.00210 0.00000 -0.00211 2.43404 D27 -0.68389 -0.00080 -0.02451 0.00000 -0.02452 -0.70841 D28 0.02473 -0.00021 -0.00627 0.00000 -0.00626 0.01847 D29 -3.08736 0.00033 -0.00436 0.00000 -0.00434 -3.09171 D30 -2.04222 -0.00139 -0.02724 0.00000 -0.02725 -2.06947 D31 1.12887 -0.00085 -0.02533 0.00000 -0.02533 1.10354 D32 1.94992 -0.00015 -0.01092 0.00000 -0.01093 1.93899 D33 -1.16218 0.00040 -0.00902 0.00000 -0.00901 -1.17119 D34 3.13849 -0.00036 -0.00574 0.00000 -0.00575 3.13274 D35 -0.02461 0.00061 0.01660 0.00000 0.01661 -0.00800 D36 3.08030 -0.00001 -0.02683 0.00000 -0.02683 3.05346 D37 -1.11664 0.00036 -0.02698 0.00000 -0.02699 -1.14363 D38 0.98997 -0.00001 -0.02777 0.00000 -0.02777 0.96220 D39 0.12057 0.00191 0.01688 0.00000 0.01681 0.13739 D40 -3.01048 -0.00017 -0.02110 0.00000 -0.02103 -3.03151 D41 3.12591 -0.00004 0.03889 0.00000 0.03890 -3.11838 D42 -1.08830 0.00053 0.04163 0.00000 0.04163 -1.04668 D43 1.07575 0.00000 0.04071 0.00000 0.04071 1.11646 D44 -0.02607 0.00021 0.00661 0.00000 0.00660 -0.01947 D45 3.08493 -0.00038 0.00425 0.00000 0.00425 3.08918 D46 -3.08435 0.00055 0.00413 0.00000 0.00414 -3.08021 D47 0.02665 -0.00004 0.00177 0.00000 0.00179 0.02843 Item Value Threshold Converged? Maximum Force 0.006597 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.100337 0.001800 NO RMS Displacement 0.028143 0.001200 NO Predicted change in Energy=-3.067440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284858 -0.848065 -0.403295 2 6 0 -0.222977 -1.354256 -0.592559 3 6 0 -1.309524 -0.303791 -0.701823 4 8 0 -1.922740 -0.076097 0.484158 5 6 0 1.576903 0.655066 -0.505803 6 8 0 1.349142 1.521103 0.509544 7 6 0 -2.961404 0.921177 0.458478 8 1 0 -3.399443 0.907341 1.457373 9 1 0 -2.537633 1.904309 0.235082 10 1 0 -3.709398 0.673911 -0.298985 11 6 0 0.969745 1.142380 1.836157 12 1 0 0.852225 2.090648 2.366262 13 1 0 0.027567 0.592005 1.854387 14 1 0 1.759083 0.558187 2.321198 15 6 0 1.254991 -1.674890 0.872437 16 1 0 2.026882 -1.882617 1.605522 17 6 0 0.002962 -2.114848 0.697694 18 1 0 -0.638554 -2.797081 1.243365 19 1 0 1.924086 -1.281725 -1.181222 20 1 0 -0.302410 -1.975578 -1.494043 21 8 0 -1.597646 0.267911 -1.728290 22 8 0 2.003675 1.109631 -1.540720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.601754 0.000000 3 C 2.667615 1.515256 0.000000 4 O 3.416459 2.383738 1.354411 0.000000 5 C 1.534666 2.698975 3.047834 3.709734 0.000000 6 O 2.539757 3.457438 3.444728 3.641003 1.353819 7 C 4.680129 3.712312 2.361261 1.440152 4.647245 8 H 5.337248 4.405336 3.239866 2.023598 5.355532 9 H 4.753369 4.081773 2.694763 2.088573 4.363361 10 H 5.222057 4.044105 2.622513 2.089969 5.290378 11 C 3.012692 3.681635 3.705107 3.417464 2.467974 12 H 4.061238 4.666695 4.451925 3.992184 3.291628 13 H 2.958329 3.136598 3.020674 2.475396 2.823990 14 H 3.102466 4.009486 4.392950 4.163274 2.834522 15 C 1.520534 2.105566 3.306803 3.578390 2.726146 16 H 2.378287 3.189450 4.352946 4.485588 3.331668 17 C 2.111912 1.514695 2.638407 2.812549 3.405601 18 H 3.195257 2.371721 3.232715 3.103109 4.459277 19 H 1.096286 2.227479 3.412098 4.361778 2.080357 20 H 2.231689 1.097736 2.106363 3.185401 3.380639 21 O 3.363011 2.410608 1.209749 2.262510 3.423759 22 O 2.375502 3.453655 3.698486 4.574147 1.208229 6 7 8 9 10 6 O 0.000000 7 C 4.352393 0.000000 8 H 4.880998 1.090808 0.000000 9 H 3.915251 1.093634 1.797403 0.000000 10 H 5.192329 1.092880 1.798710 1.781051 0.000000 11 C 1.430831 4.171434 4.391871 3.930099 5.164560 12 H 2.004672 4.421659 4.505883 4.008464 5.469835 13 H 2.101996 3.315247 3.464312 3.305229 4.313772 14 H 2.092212 5.087679 5.241993 4.962428 6.064902 15 C 3.217908 4.968794 5.354795 5.253654 5.615537 16 H 3.639480 5.836093 6.103346 6.087176 6.562614 17 C 3.881719 4.249957 4.613794 4.777264 4.748912 18 H 4.810004 4.453888 4.625046 5.169739 4.884333 19 H 3.323416 5.604410 6.331995 5.662479 6.028184 20 H 4.355315 4.390191 5.158846 4.799960 4.478339 21 O 3.906655 2.658674 3.715345 2.723270 2.582100 22 O 2.191188 5.355774 6.182489 4.940492 5.862675 11 12 13 14 15 11 C 0.000000 12 H 1.092719 0.000000 13 H 1.091304 1.785499 0.000000 14 H 1.095262 1.781252 1.793656 0.000000 15 C 2.991176 4.070996 2.758552 2.709179 0.000000 16 H 3.212684 4.212526 3.191074 2.557623 1.084611 17 C 3.583337 4.603429 2.943739 3.586759 1.338535 18 H 4.296205 5.231941 3.507559 4.262418 2.232132 19 H 3.986430 5.010631 4.040120 3.959728 2.195400 20 H 4.736061 5.724450 4.232417 5.022527 2.848884 21 O 4.479004 5.107798 3.947396 5.267850 4.321550 22 O 3.531768 4.189599 3.962284 3.908750 3.759976 16 17 18 19 20 16 H 0.000000 17 C 2.230323 0.000000 18 H 2.841119 1.083855 0.000000 19 H 2.852644 2.813386 3.839538 0.000000 20 H 3.878344 2.217286 2.877717 2.352993 0.000000 21 O 5.373666 3.758309 4.375473 3.886291 2.601106 22 O 4.341996 4.405749 5.476760 2.419537 3.852107 21 22 21 O 0.000000 22 O 3.703133 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.273673 0.847531 -0.489956 2 6 0 0.248532 1.322534 -0.641219 3 6 0 1.321046 0.252341 -0.661282 4 8 0 1.883742 0.068421 0.556903 5 6 0 -1.586242 -0.654194 -0.538161 6 8 0 -1.412531 -1.477638 0.522306 7 6 0 2.906035 -0.944227 0.616054 8 1 0 3.304983 -0.892589 1.629975 9 1 0 2.475141 -1.929936 0.419217 10 1 0 3.686954 -0.741843 -0.121233 11 6 0 -1.078928 -1.046119 1.845098 12 1 0 -0.997805 -1.971587 2.420392 13 1 0 -0.129231 -0.509438 1.876603 14 1 0 -1.876830 -0.429418 2.272453 15 6 0 -1.279917 1.729563 0.748594 16 1 0 -2.076261 1.980948 1.440708 17 6 0 -0.014946 2.142823 0.604576 18 1 0 0.615977 2.839034 1.144914 19 1 0 -1.874864 1.255664 -1.310834 20 1 0 0.373268 1.902044 -1.565141 21 8 0 1.639487 -0.368489 -1.649542 22 8 0 -1.979795 -1.147843 -1.568328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1899284 0.7971729 0.7421601 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 735.6902258403 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.007885 -0.005773 -0.003220 Ang= 1.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.007937 0.006443 0.003455 Ang= -1.24 deg. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.696832459 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0090 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 0.002438556 0.000462386 -0.000463610 2 6 0.000526031 -0.002282218 -0.002435066 3 6 -0.000068765 0.001084798 0.000489799 4 8 -0.000089670 -0.000228163 0.000295249 5 6 0.000865728 0.000604699 -0.001100399 6 8 -0.001556530 0.000308615 0.000626637 7 6 0.000233924 0.000146106 0.000034839 8 1 -0.000080466 0.000296439 -0.000458674 9 1 -0.000225651 -0.000267642 -0.000091472 10 1 0.000148016 0.000009169 0.000283307 11 6 0.000227889 0.000378496 0.000908801 12 1 0.000039884 -0.000701466 0.000611178 13 1 0.000383180 0.000121655 0.000043123 14 1 -0.000697163 0.000111154 0.000302259 15 6 -0.001089016 -0.000117143 -0.000793322 16 1 0.000622538 -0.000302633 0.000642512 17 6 0.000172677 0.001443441 0.000208365 18 1 -0.000474758 -0.000864909 0.000368225 19 1 -0.001012302 0.000690536 0.000837244 20 1 -0.000248219 0.000928824 0.000905022 21 8 -0.000210531 -0.000281737 0.000301421 22 8 0.000094648 -0.001540408 -0.001515438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002438556 RMS 0.000804136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003068062 RMS 0.000619649 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 ITU= 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00650 0.00701 0.00843 0.01019 Eigenvalues --- 0.01052 0.01103 0.01692 0.01957 0.02471 Eigenvalues --- 0.03381 0.03647 0.04724 0.05170 0.06521 Eigenvalues --- 0.07375 0.08153 0.08826 0.09927 0.10124 Eigenvalues --- 0.10573 0.10705 0.12367 0.15107 0.15893 Eigenvalues --- 0.15954 0.16000 0.16000 0.16040 0.16074 Eigenvalues --- 0.16483 0.20825 0.23297 0.24605 0.24809 Eigenvalues --- 0.25007 0.25918 0.26743 0.27087 0.29844 Eigenvalues --- 0.30548 0.31642 0.32081 0.32174 0.33712 Eigenvalues --- 0.34017 0.34184 0.34251 0.34302 0.34624 Eigenvalues --- 0.36666 0.37635 0.37921 0.40336 0.42687 Eigenvalues --- 0.47895 0.50891 0.54027 1.00531 1.02315 RFO step: Lambda=-2.02770068D-04 EMin= 5.32962322D-03 Quartic linear search produced a step of 0.00262. Iteration 1 RMS(Cart)= 0.02008408 RMS(Int)= 0.00026909 Iteration 2 RMS(Cart)= 0.00033569 RMS(Int)= 0.00001678 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02688 0.00033 0.00000 0.00304 0.00303 3.02990 R2 2.90010 -0.00082 0.00001 -0.00040 -0.00039 2.89970 R3 2.87339 0.00023 0.00000 0.00003 0.00000 2.87340 R4 2.07168 -0.00146 0.00001 -0.00304 -0.00303 2.06866 R5 2.86342 0.00067 -0.00001 0.00174 0.00174 2.86516 R6 2.86236 0.00004 0.00000 -0.00069 -0.00067 2.86168 R7 2.07442 -0.00125 0.00001 -0.00283 -0.00282 2.07160 R8 2.55947 0.00005 -0.00001 -0.00199 -0.00200 2.55747 R9 2.28609 -0.00034 0.00000 0.00024 0.00024 2.28633 R10 2.72149 0.00008 -0.00001 -0.00072 -0.00073 2.72076 R11 2.55835 0.00228 -0.00002 0.00196 0.00194 2.56029 R12 2.28322 0.00075 0.00000 0.00037 0.00037 2.28359 R13 2.70388 0.00177 -0.00002 0.00218 0.00217 2.70604 R14 2.06133 -0.00039 0.00000 -0.00074 -0.00074 2.06059 R15 2.06667 -0.00031 0.00000 -0.00056 -0.00055 2.06612 R16 2.06524 -0.00030 0.00000 -0.00033 -0.00032 2.06492 R17 2.06494 -0.00032 0.00000 -0.00054 -0.00054 2.06440 R18 2.06227 -0.00039 0.00001 -0.00044 -0.00043 2.06183 R19 2.06975 -0.00043 0.00000 -0.00088 -0.00088 2.06887 R20 2.04962 0.00094 -0.00001 0.00145 0.00144 2.05106 R21 2.52946 -0.00003 0.00000 -0.00018 -0.00018 2.52929 R22 2.04819 0.00101 -0.00001 0.00165 0.00164 2.04983 A1 2.07234 -0.00043 -0.00004 -0.00910 -0.00912 2.06322 A2 1.47947 -0.00019 0.00000 -0.00080 -0.00079 1.47869 A3 1.91776 0.00009 0.00001 -0.00089 -0.00088 1.91687 A4 2.20480 0.00038 0.00004 0.00793 0.00796 2.21277 A5 1.80193 0.00002 0.00000 0.00062 0.00057 1.80250 A6 1.97329 0.00007 -0.00001 0.00068 0.00065 1.97393 A7 2.05382 -0.00037 -0.00004 -0.00777 -0.00781 2.04601 A8 1.48832 0.00007 0.00000 -0.00022 -0.00025 1.48807 A9 1.92200 0.00032 0.00001 0.00592 0.00593 1.92792 A10 2.11356 -0.00022 0.00000 -0.00361 -0.00364 2.10992 A11 1.85593 0.00008 0.00002 0.00131 0.00134 1.85727 A12 2.01099 0.00015 0.00001 0.00456 0.00456 2.01556 A13 1.95850 0.00079 0.00000 0.00402 0.00399 1.96249 A14 2.16468 -0.00023 0.00000 -0.00193 -0.00195 2.16273 A15 2.16000 -0.00056 0.00000 -0.00209 -0.00211 2.15789 A16 2.01234 -0.00149 0.00001 -0.00363 -0.00362 2.00872 A17 2.14652 -0.00153 0.00000 -0.00394 -0.00398 2.14255 A18 2.08624 -0.00154 0.00001 -0.00585 -0.00587 2.08038 A19 2.05010 0.00307 -0.00001 0.00947 0.00943 2.05953 A20 2.17809 -0.00010 -0.00003 -0.00159 -0.00162 2.17647 A21 1.83849 0.00062 -0.00001 0.00313 0.00312 1.84161 A22 1.92483 0.00007 0.00000 0.00061 0.00061 1.92544 A23 1.92762 -0.00017 0.00000 -0.00101 -0.00101 1.92662 A24 1.93271 -0.00014 0.00000 0.00004 0.00004 1.93275 A25 1.93582 -0.00023 0.00000 -0.00144 -0.00144 1.93438 A26 1.90395 -0.00012 0.00000 -0.00120 -0.00120 1.90274 A27 1.82204 0.00124 -0.00001 0.00654 0.00652 1.82857 A28 1.95833 -0.00033 -0.00001 -0.00186 -0.00187 1.95646 A29 1.93980 0.00072 0.00000 0.00432 0.00432 1.94411 A30 1.91421 -0.00034 0.00000 -0.00171 -0.00171 1.91250 A31 1.90238 -0.00071 0.00001 -0.00334 -0.00335 1.89903 A32 1.92389 -0.00053 0.00000 -0.00361 -0.00361 1.92029 A33 2.28795 0.00003 0.00001 0.00234 0.00237 2.29032 A34 1.65848 0.00014 0.00000 0.00072 0.00069 1.65917 A35 2.33362 -0.00015 -0.00001 -0.00278 -0.00278 2.33084 A36 1.65658 -0.00002 0.00000 0.00058 0.00057 1.65716 A37 2.28715 0.00003 0.00001 0.00210 0.00208 2.28923 A38 2.33894 -0.00001 -0.00002 -0.00308 -0.00312 2.33581 D1 -0.12285 -0.00034 -0.00006 -0.00499 -0.00504 -0.12789 D2 -2.26629 -0.00003 -0.00005 0.00117 0.00112 -2.26518 D3 2.00705 -0.00024 -0.00006 -0.00409 -0.00416 2.00288 D4 2.12718 -0.00015 -0.00003 0.00096 0.00094 2.12812 D5 -0.01627 0.00015 -0.00001 0.00712 0.00710 -0.00916 D6 -2.02611 -0.00006 -0.00003 0.00185 0.00182 -2.02429 D7 -2.18983 -0.00013 -0.00004 0.00135 0.00131 -2.18852 D8 1.94991 0.00017 -0.00003 0.00751 0.00747 1.95738 D9 -0.05993 -0.00004 -0.00004 0.00225 0.00219 -0.05774 D10 1.39401 -0.00037 0.00005 0.00275 0.00278 1.39679 D11 -1.71973 -0.00003 -0.00005 0.01690 0.01681 -1.70292 D12 -0.45439 0.00001 0.00005 0.00611 0.00620 -0.44819 D13 2.71505 0.00035 -0.00005 0.02026 0.02023 2.73528 D14 -2.76280 -0.00050 0.00003 -0.00353 -0.00349 -2.76629 D15 0.40664 -0.00016 -0.00006 0.01062 0.01054 0.41718 D16 3.08247 0.00008 0.00001 -0.00474 -0.00471 3.07776 D17 0.01842 -0.00017 0.00002 -0.00806 -0.00804 0.01037 D18 -1.06906 -0.00049 -0.00003 -0.01432 -0.01435 -1.08341 D19 2.15007 -0.00075 -0.00002 -0.01764 -0.01768 2.13239 D20 1.17312 0.00005 0.00000 -0.00348 -0.00345 1.16966 D21 -1.89094 -0.00020 0.00001 -0.00680 -0.00678 -1.89773 D22 -1.68573 0.00034 0.00000 0.01358 0.01357 -1.67215 D23 1.45501 0.00037 0.00006 0.02686 0.02691 1.48192 D24 0.09431 0.00002 -0.00003 0.00523 0.00521 0.09952 D25 -3.04814 0.00005 0.00002 0.01851 0.01855 -3.02959 D26 2.43404 0.00012 0.00001 0.01009 0.01010 2.44414 D27 -0.70841 0.00015 0.00006 0.02338 0.02344 -0.68497 D28 0.01847 -0.00017 0.00002 -0.00808 -0.00806 0.01041 D29 -3.09171 -0.00013 0.00001 0.00392 0.00396 -3.08774 D30 -2.06947 0.00028 0.00007 0.00223 0.00229 -2.06718 D31 1.10354 0.00032 0.00006 0.01423 0.01431 1.11785 D32 1.93899 0.00022 0.00003 -0.00123 -0.00121 1.93778 D33 -1.17119 0.00026 0.00002 0.01077 0.01081 -1.16037 D34 3.13274 0.00006 0.00001 0.00639 0.00640 3.13914 D35 -0.00800 0.00003 -0.00004 -0.00686 -0.00690 -0.01490 D36 3.05346 0.00011 0.00007 0.02538 0.02544 3.07891 D37 -1.14363 0.00034 0.00007 0.02756 0.02762 -1.11601 D38 0.96220 0.00012 0.00007 0.02579 0.02586 0.98806 D39 0.13739 0.00019 -0.00004 0.02019 0.02019 0.15758 D40 -3.03151 -0.00021 0.00005 0.00609 0.00609 -3.02542 D41 -3.11838 -0.00013 -0.00010 -0.02396 -0.02404 3.14076 D42 -1.04668 0.00004 -0.00010 -0.02300 -0.02310 -1.06978 D43 1.11646 -0.00035 -0.00010 -0.02585 -0.02597 1.09049 D44 -0.01947 0.00018 -0.00002 0.00849 0.00849 -0.01098 D45 3.08918 0.00014 -0.00001 -0.00393 -0.00390 3.08528 D46 -3.08021 -0.00010 -0.00001 0.00465 0.00465 -3.07556 D47 0.02843 -0.00014 0.00000 -0.00777 -0.00774 0.02069 Item Value Threshold Converged? Maximum Force 0.003068 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.094814 0.001800 NO RMS Displacement 0.019986 0.001200 NO Predicted change in Energy=-1.023562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287271 -0.844206 -0.399543 2 6 0 -0.218927 -1.358254 -0.594150 3 6 0 -1.303386 -0.304036 -0.700736 4 8 0 -1.909712 -0.064793 0.485305 5 6 0 1.558948 0.662329 -0.504922 6 8 0 1.317407 1.523758 0.512530 7 6 0 -2.948859 0.931122 0.449860 8 1 0 -3.368133 0.951172 1.456248 9 1 0 -2.531315 1.906238 0.184908 10 1 0 -3.711812 0.659248 -0.283625 11 6 0 0.965472 1.133847 1.844697 12 1 0 0.848591 2.074142 2.388386 13 1 0 0.028762 0.575180 1.874903 14 1 0 1.764626 0.551464 2.314557 15 6 0 1.258449 -1.677395 0.872068 16 1 0 2.029521 -1.889484 1.605895 17 6 0 0.005498 -2.114827 0.698309 18 1 0 -0.632577 -2.802210 1.243272 19 1 0 1.928519 -1.270315 -1.177725 20 1 0 -0.299146 -1.977381 -1.495260 21 8 0 -1.604621 0.252731 -1.731788 22 8 0 1.965813 1.116388 -1.548272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.603356 0.000000 3 C 2.663457 1.516175 0.000000 4 O 3.407513 2.386843 1.353353 0.000000 5 C 1.534458 2.692872 3.027402 3.679791 0.000000 6 O 2.537723 3.448341 3.417806 3.597017 1.354847 7 C 4.670982 3.712644 2.357343 1.439767 4.615645 8 H 5.323544 4.410791 3.239029 2.025316 5.310908 9 H 4.742164 4.075657 2.679083 2.088442 4.330522 10 H 5.221555 4.045613 2.627244 2.088792 5.275404 11 C 3.008797 3.682573 3.700602 3.398730 2.468856 12 H 4.059771 4.670809 4.453022 3.975549 3.296824 13 H 2.961689 3.145750 3.030108 2.469460 2.830659 14 H 3.089029 4.005257 4.385952 4.150505 2.829144 15 C 1.520536 2.105775 3.304970 3.575936 2.731430 16 H 2.380194 3.190286 4.352294 4.483613 3.344957 17 C 2.112510 1.514338 2.636185 2.813546 3.401995 18 H 3.196629 2.373234 3.235742 3.114329 4.456680 19 H 1.094685 2.227065 3.406821 4.353272 2.079510 20 H 2.236381 1.096244 2.107095 3.189758 3.376589 21 O 3.367667 2.410319 1.209876 2.260399 3.417768 22 O 2.371482 3.436174 3.663821 4.533247 1.208424 6 7 8 9 10 6 O 0.000000 7 C 4.307687 0.000000 8 H 4.813807 1.090417 0.000000 9 H 3.881531 1.093341 1.796864 0.000000 10 H 5.164715 1.092709 1.797356 1.779911 0.000000 11 C 1.431977 4.160367 4.354813 3.947024 5.160618 12 H 2.010360 4.414182 4.462141 4.038225 5.471639 13 H 2.101538 3.320191 3.443188 3.343918 4.319514 14 H 2.095868 5.083126 5.219356 4.982561 6.062469 15 C 3.221820 4.968305 5.353120 5.260886 5.612399 16 H 3.654145 5.837508 6.101344 6.101470 6.559667 17 C 3.872327 4.250618 4.621277 4.782046 4.741105 18 H 4.801085 4.464575 4.649355 5.186022 4.877991 19 H 3.322238 5.593226 6.318809 5.642462 6.027932 20 H 4.347693 4.389061 5.167833 4.784145 4.479527 21 O 3.897527 2.650808 3.709632 2.695658 2.588955 22 O 2.198474 5.308565 6.124167 4.883845 5.834701 11 12 13 14 15 11 C 0.000000 12 H 1.092435 0.000000 13 H 1.091075 1.784004 0.000000 14 H 1.094799 1.778516 1.790832 0.000000 15 C 2.989135 4.067092 2.755341 2.702740 0.000000 16 H 3.213994 4.209183 3.185902 2.555504 1.085374 17 C 3.576260 4.595065 2.936163 3.579930 1.338441 18 H 4.290457 5.223405 3.499013 4.259268 2.231363 19 H 3.980262 5.006874 4.041468 3.942306 2.194621 20 H 4.736487 5.728424 4.240411 5.016863 2.849620 21 O 4.491435 5.129485 3.972422 5.273895 4.324653 22 O 3.537404 4.202708 3.970290 3.909101 3.763461 16 17 18 19 20 16 H 0.000000 17 C 2.229610 0.000000 18 H 2.837487 1.084721 0.000000 19 H 2.853439 2.816153 3.842804 0.000000 20 H 3.879121 2.218883 2.879423 2.358657 0.000000 21 O 5.379238 3.755421 4.373616 3.887124 2.594920 22 O 4.357534 4.396671 5.468068 2.415584 3.834613 21 22 21 O 0.000000 22 O 3.677986 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.284813 0.833023 -0.495367 2 6 0 0.232781 1.329153 -0.642040 3 6 0 1.312680 0.264953 -0.651365 4 8 0 1.861531 0.075111 0.571045 5 6 0 -1.563171 -0.675100 -0.546748 6 8 0 -1.375793 -1.491872 0.517857 7 6 0 2.893331 -0.927420 0.628031 8 1 0 3.265382 -0.905182 1.652772 9 1 0 2.480840 -1.910899 0.387169 10 1 0 3.691548 -0.692838 -0.080371 11 6 0 -1.082866 -1.045222 1.846485 12 1 0 -0.998694 -1.961101 2.435972 13 1 0 -0.144191 -0.491220 1.895651 14 1 0 -1.898311 -0.437905 2.252444 15 6 0 -1.308348 1.721696 0.738220 16 1 0 -2.110881 1.970653 1.425241 17 6 0 -0.045290 2.143684 0.603928 18 1 0 0.572257 2.850876 1.147192 19 1 0 -1.885963 1.227865 -1.320627 20 1 0 0.359514 1.907163 -1.564859 21 8 0 1.656943 -0.338807 -1.641696 22 8 0 -1.924847 -1.172685 -1.586887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1855197 0.8039558 0.7481926 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 736.5538680201 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.75D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000085 0.003864 -0.005562 Ang= 0.78 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=206216512. 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) = -611.696945788 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0090 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 0.001691290 -0.000652955 -0.000578833 2 6 0.000342310 0.000379408 -0.000525353 3 6 -0.001301246 -0.000815713 -0.001117006 4 8 0.000212914 0.000008208 0.001105587 5 6 -0.000117768 -0.000657191 -0.000696954 6 8 -0.000636738 0.000709464 0.000041656 7 6 -0.000000719 0.000524747 -0.000115294 8 1 0.000038186 0.000028987 -0.000123772 9 1 -0.000124051 -0.000163974 -0.000031747 10 1 0.000027600 -0.000033890 0.000141655 11 6 -0.000093509 -0.000274455 0.000882156 12 1 0.000180023 -0.000077316 -0.000112145 13 1 0.000223225 0.000209597 -0.000137843 14 1 -0.000090569 0.000043350 -0.000085992 15 6 -0.000973332 0.000408229 0.000037946 16 1 0.000363535 0.000046975 0.000273516 17 6 0.000550361 -0.000114621 0.000011928 18 1 -0.000377224 -0.000338077 0.000015443 19 1 -0.000306209 0.000228813 0.000207293 20 1 -0.000062934 0.000499976 0.000383533 21 8 0.000338365 0.000202488 0.000177870 22 8 0.000116489 -0.000162048 0.000246358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691290 RMS 0.000477771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906402 RMS 0.000241940 Search for a local minimum. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 8 DE= -1.13D-04 DEPred=-1.02D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.61D-02 DXNew= 7.1352D-01 2.8834D-01 Trust test= 1.11D+00 RLast= 9.61D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00331 0.00597 0.00711 0.00806 0.01039 Eigenvalues --- 0.01093 0.01487 0.01710 0.01954 0.02463 Eigenvalues --- 0.03400 0.03690 0.05051 0.05175 0.06441 Eigenvalues --- 0.07338 0.08172 0.08932 0.09933 0.10138 Eigenvalues --- 0.10541 0.10665 0.12855 0.15317 0.15889 Eigenvalues --- 0.15973 0.16000 0.16010 0.16034 0.16068 Eigenvalues --- 0.16727 0.20978 0.23270 0.24693 0.24836 Eigenvalues --- 0.25008 0.26066 0.27089 0.27846 0.29865 Eigenvalues --- 0.30596 0.31482 0.31963 0.32135 0.33737 Eigenvalues --- 0.33891 0.34184 0.34233 0.34298 0.34551 Eigenvalues --- 0.36972 0.37641 0.37920 0.39020 0.43038 Eigenvalues --- 0.48976 0.50901 0.54936 1.00769 1.02334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.43166746D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13344 -0.13344 Iteration 1 RMS(Cart)= 0.04932144 RMS(Int)= 0.00130984 Iteration 2 RMS(Cart)= 0.00170128 RMS(Int)= 0.00006672 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00006671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02990 0.00035 0.00040 0.00451 0.00490 3.03480 R2 2.89970 -0.00029 -0.00005 -0.00121 -0.00126 2.89845 R3 2.87340 0.00006 0.00000 0.00008 0.00005 2.87345 R4 2.06866 -0.00042 -0.00040 -0.00232 -0.00272 2.06593 R5 2.86516 0.00040 0.00023 0.00225 0.00248 2.86764 R6 2.86168 0.00022 -0.00009 -0.00042 -0.00047 2.86121 R7 2.07160 -0.00059 -0.00038 -0.00333 -0.00371 2.06789 R8 2.55747 0.00085 -0.00027 -0.00080 -0.00106 2.55640 R9 2.28633 -0.00014 0.00003 0.00033 0.00037 2.28670 R10 2.72076 0.00029 -0.00010 -0.00007 -0.00016 2.72060 R11 2.56029 0.00091 0.00026 0.00219 0.00245 2.56274 R12 2.28359 -0.00023 0.00005 -0.00023 -0.00018 2.28341 R13 2.70604 0.00048 0.00029 0.00175 0.00203 2.70808 R14 2.06059 -0.00013 -0.00010 -0.00067 -0.00077 2.05982 R15 2.06612 -0.00019 -0.00007 -0.00082 -0.00089 2.06522 R16 2.06492 -0.00011 -0.00004 -0.00010 -0.00014 2.06478 R17 2.06440 -0.00014 -0.00007 -0.00043 -0.00050 2.06390 R18 2.06183 -0.00030 -0.00006 -0.00026 -0.00032 2.06151 R19 2.06887 -0.00013 -0.00012 -0.00106 -0.00118 2.06769 R20 2.05106 0.00043 0.00019 0.00097 0.00116 2.05222 R21 2.52929 -0.00006 -0.00002 -0.00005 -0.00007 2.52922 R22 2.04983 0.00044 0.00022 0.00122 0.00143 2.05126 A1 2.06322 -0.00027 -0.00122 -0.01658 -0.01770 2.04552 A2 1.47869 -0.00002 -0.00010 -0.00102 -0.00111 1.47758 A3 1.91687 0.00015 -0.00012 -0.00019 -0.00035 1.91652 A4 2.21277 -0.00006 0.00106 0.01015 0.01115 2.22392 A5 1.80250 0.00001 0.00008 0.00236 0.00228 1.80478 A6 1.97393 0.00020 0.00009 0.00269 0.00272 1.97666 A7 2.04601 0.00029 -0.00104 -0.00839 -0.00946 2.03655 A8 1.48807 -0.00012 -0.00003 -0.00073 -0.00086 1.48721 A9 1.92792 -0.00002 0.00079 0.00755 0.00835 1.93627 A10 2.10992 -0.00007 -0.00049 -0.00584 -0.00634 2.10358 A11 1.85727 -0.00008 0.00018 0.00155 0.00176 1.85903 A12 2.01556 0.00003 0.00061 0.00616 0.00676 2.02231 A13 1.96249 -0.00011 0.00053 0.00354 0.00372 1.96621 A14 2.16273 0.00001 -0.00026 -0.00124 -0.00186 2.16087 A15 2.15789 0.00011 -0.00028 -0.00172 -0.00236 2.15553 A16 2.00872 -0.00048 -0.00048 -0.00358 -0.00406 2.00466 A17 2.14255 0.00022 -0.00053 -0.00272 -0.00328 2.13927 A18 2.08038 -0.00016 -0.00078 -0.00399 -0.00480 2.07558 A19 2.05953 -0.00005 0.00126 0.00723 0.00846 2.06799 A20 2.17647 0.00016 -0.00022 -0.00525 -0.00547 2.17101 A21 1.84161 0.00004 0.00042 0.00178 0.00219 1.84380 A22 1.92544 0.00009 0.00008 0.00097 0.00105 1.92649 A23 1.92662 -0.00006 -0.00013 -0.00119 -0.00132 1.92530 A24 1.93275 0.00000 0.00001 0.00109 0.00109 1.93384 A25 1.93438 -0.00006 -0.00019 -0.00173 -0.00193 1.93246 A26 1.90274 -0.00001 -0.00016 -0.00085 -0.00101 1.90174 A27 1.82857 -0.00011 0.00087 0.00381 0.00468 1.83324 A28 1.95646 -0.00016 -0.00025 -0.00378 -0.00403 1.95243 A29 1.94411 0.00001 0.00058 0.00420 0.00478 1.94889 A30 1.91250 0.00015 -0.00023 0.00018 -0.00004 1.91245 A31 1.89903 0.00001 -0.00045 -0.00220 -0.00266 1.89638 A32 1.92029 0.00010 -0.00048 -0.00199 -0.00247 1.91782 A33 2.29032 -0.00017 0.00032 0.00175 0.00208 2.29240 A34 1.65917 0.00007 0.00009 0.00071 0.00070 1.65987 A35 2.33084 0.00010 -0.00037 -0.00331 -0.00365 2.32719 A36 1.65716 0.00006 0.00008 0.00073 0.00079 1.65795 A37 2.28923 -0.00025 0.00028 0.00183 0.00211 2.29135 A38 2.33581 0.00019 -0.00042 -0.00248 -0.00289 2.33293 D1 -0.12789 -0.00013 -0.00067 -0.02840 -0.02907 -0.15696 D2 -2.26518 -0.00005 0.00015 -0.01938 -0.01925 -2.28443 D3 2.00288 -0.00003 -0.00056 -0.02634 -0.02692 1.97597 D4 2.12812 -0.00029 0.00013 -0.02236 -0.02219 2.10593 D5 -0.00916 -0.00021 0.00095 -0.01333 -0.01237 -0.02154 D6 -2.02429 -0.00020 0.00024 -0.02030 -0.02004 -2.04433 D7 -2.18852 -0.00008 0.00018 -0.01986 -0.01970 -2.20822 D8 1.95738 0.00000 0.00100 -0.01084 -0.00988 1.94750 D9 -0.05774 0.00002 0.00029 -0.01781 -0.01755 -0.07529 D10 1.39679 -0.00010 0.00037 0.03084 0.03114 1.42793 D11 -1.70292 -0.00018 0.00224 0.01609 0.01828 -1.68465 D12 -0.44819 0.00022 0.00083 0.03992 0.04081 -0.40738 D13 2.73528 0.00014 0.00270 0.02517 0.02795 2.76322 D14 -2.76629 -0.00006 -0.00047 0.02238 0.02189 -2.74440 D15 0.41718 -0.00014 0.00141 0.00763 0.00903 0.42620 D16 3.07776 0.00016 -0.00063 0.00382 0.00316 3.08092 D17 0.01037 0.00024 -0.00107 0.01509 0.01400 0.02437 D18 -1.08341 -0.00023 -0.00191 -0.01496 -0.01692 -1.10032 D19 2.13239 -0.00015 -0.00236 -0.00369 -0.00607 2.12632 D20 1.16966 -0.00001 -0.00046 0.00432 0.00386 1.17352 D21 -1.89773 0.00007 -0.00091 0.01559 0.01470 -1.88302 D22 -1.67215 0.00052 0.00181 0.06724 0.06904 -1.60311 D23 1.48192 -0.00014 0.00359 0.01780 0.02139 1.50331 D24 0.09952 0.00053 0.00070 0.05649 0.05720 0.15671 D25 -3.02959 -0.00013 0.00248 0.00705 0.00954 -3.02005 D26 2.44414 0.00041 0.00135 0.06186 0.06320 2.50734 D27 -0.68497 -0.00025 0.00313 0.01243 0.01555 -0.66942 D28 0.01041 0.00024 -0.00108 0.01514 0.01405 0.02445 D29 -3.08774 0.00011 0.00053 0.01334 0.01385 -3.07389 D30 -2.06718 -0.00002 0.00031 0.02697 0.02726 -2.03992 D31 1.11785 -0.00015 0.00191 0.02517 0.02707 1.14492 D32 1.93778 0.00017 -0.00016 0.02372 0.02356 1.96134 D33 -1.16037 0.00004 0.00144 0.02193 0.02336 -1.13701 D34 3.13914 -0.00040 0.00085 -0.03053 -0.02967 3.10947 D35 -0.01490 0.00025 -0.00092 0.01875 0.01782 0.00292 D36 3.07891 0.00008 0.00340 0.04691 0.05030 3.12921 D37 -1.11601 0.00015 0.00369 0.04976 0.05345 -1.06256 D38 0.98806 0.00016 0.00345 0.04856 0.05201 1.04007 D39 0.15758 0.00016 0.00269 0.02703 0.02969 0.18727 D40 -3.02542 0.00023 0.00081 0.04136 0.04220 -2.98321 D41 3.14076 -0.00018 -0.00321 -0.04840 -0.05160 3.08916 D42 -1.06978 -0.00015 -0.00308 -0.04785 -0.05093 -1.12071 D43 1.09049 -0.00013 -0.00347 -0.05011 -0.05359 1.03690 D44 -0.01098 -0.00026 0.00113 -0.01598 -0.01486 -0.02584 D45 3.08528 -0.00014 -0.00052 -0.01393 -0.01445 3.07083 D46 -3.07556 -0.00015 0.00062 -0.00465 -0.00407 -3.07964 D47 0.02069 -0.00003 -0.00103 -0.00259 -0.00366 0.01703 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.204703 0.001800 NO RMS Displacement 0.049072 0.001200 NO Predicted change in Energy=-1.074051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282135 -0.836182 -0.386875 2 6 0 -0.212048 -1.379789 -0.612665 3 6 0 -1.309022 -0.336096 -0.713311 4 8 0 -1.879444 -0.062693 0.482477 5 6 0 1.502840 0.677104 -0.504229 6 8 0 1.240344 1.534265 0.513366 7 6 0 -2.899334 0.952858 0.448444 8 1 0 -3.259809 1.041822 1.473269 9 1 0 -2.481145 1.900696 0.100472 10 1 0 -3.709181 0.654768 -0.221734 11 6 0 0.947664 1.130345 1.856805 12 1 0 0.843829 2.062342 2.416657 13 1 0 0.018235 0.562349 1.916940 14 1 0 1.767111 0.550227 2.291767 15 6 0 1.240368 -1.667949 0.885339 16 1 0 1.996921 -1.864165 1.639327 17 6 0 0.006910 -2.143534 0.676218 18 1 0 -0.619600 -2.858359 1.200410 19 1 0 1.946045 -1.249174 -1.150973 20 1 0 -0.274632 -1.985514 -1.521860 21 8 0 -1.616008 0.220945 -1.742744 22 8 0 1.898209 1.130457 -1.552184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.605949 0.000000 3 C 2.659086 1.517490 0.000000 4 O 3.368922 2.390457 1.352789 0.000000 5 C 1.533792 2.680188 2.996140 3.600101 0.000000 6 O 2.535981 3.445156 3.391497 3.504897 1.356144 7 C 4.624186 3.713314 2.353757 1.439680 4.512511 8 H 5.255120 4.416352 3.238111 2.026581 5.169752 9 H 4.678705 4.052030 2.653178 2.088748 4.211291 10 H 5.211856 4.064749 2.642769 2.087726 5.219719 11 C 3.002199 3.707288 3.721367 3.362240 2.467413 12 H 4.056272 4.705309 4.492657 3.958919 3.299205 13 H 2.976725 3.197472 3.080103 2.459583 2.842407 14 H 3.054906 4.009707 4.390746 4.116620 2.811321 15 C 1.520562 2.106315 3.290730 3.531624 2.738442 16 H 2.381840 3.191493 4.335799 4.428296 3.361100 17 C 2.113181 1.514089 2.632356 2.815274 3.404006 18 H 3.197697 2.374765 3.240284 3.149346 4.462067 19 H 1.093245 2.228049 3.408918 4.325536 2.079726 20 H 2.243363 1.094283 2.108149 3.207807 3.359243 21 O 3.369737 2.410504 1.210069 2.258640 3.386622 22 O 2.367522 3.411336 3.625026 4.453550 1.208328 6 7 8 9 10 6 O 0.000000 7 C 4.180811 0.000000 8 H 4.627666 1.090010 0.000000 9 H 3.762211 1.092870 1.796818 0.000000 10 H 5.080520 1.092634 1.795767 1.778828 0.000000 11 C 1.433053 4.100533 4.225845 3.928725 5.121787 12 H 2.014598 4.372194 4.332584 4.055403 5.447226 13 H 2.099569 3.289557 3.342501 3.367140 4.298383 14 H 2.099649 5.033454 5.116789 4.967214 6.026474 15 C 3.223746 4.919008 5.285841 5.215448 5.578410 16 H 3.659170 5.772965 6.008789 6.049407 6.509084 17 C 3.882536 4.252738 4.631764 4.783064 4.737736 18 H 4.819395 4.504222 4.717687 5.227219 4.889792 19 H 3.318972 5.557407 6.263883 5.575644 6.039045 20 H 4.338910 4.405132 5.200658 4.754291 4.523002 21 O 3.869571 2.642712 3.703871 2.639596 2.623557 22 O 2.205073 5.201006 5.980499 4.743762 5.782664 11 12 13 14 15 11 C 0.000000 12 H 1.092170 0.000000 13 H 1.090905 1.783620 0.000000 14 H 1.094176 1.776103 1.788633 0.000000 15 C 2.976553 4.051820 2.744456 2.678768 0.000000 16 H 3.180460 4.165492 3.143284 2.511529 1.085988 17 C 3.605147 4.628062 2.976797 3.600646 1.338406 18 H 4.335542 5.275811 3.552674 4.301849 2.230656 19 H 3.963030 4.990892 4.050945 3.888743 2.195431 20 H 4.755834 5.757430 4.289839 5.014224 2.861936 21 O 4.511781 5.171281 4.022510 5.275528 4.316668 22 O 3.539031 4.210917 3.986461 3.889706 3.768998 16 17 18 19 20 16 H 0.000000 17 C 2.228401 0.000000 18 H 2.833241 1.085480 0.000000 19 H 2.857722 2.810471 3.834190 0.000000 20 H 3.894583 2.221662 2.879516 2.368788 0.000000 21 O 5.370227 3.751799 4.374597 3.898675 2.591629 22 O 4.377584 4.388827 5.461390 2.413691 3.798872 21 22 21 O 0.000000 22 O 3.635002 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.290391 0.832814 -0.470598 2 6 0 0.216102 1.371998 -0.607832 3 6 0 1.314889 0.325643 -0.631939 4 8 0 1.809599 0.061077 0.599038 5 6 0 -1.506758 -0.681004 -0.589166 6 8 0 -1.309646 -1.530242 0.449616 7 6 0 2.827389 -0.956461 0.636415 8 1 0 3.123545 -1.037637 1.682276 9 1 0 2.429443 -1.906404 0.270885 10 1 0 3.677822 -0.665259 0.015275 11 6 0 -1.099785 -1.115823 1.805292 12 1 0 -1.032864 -2.043376 2.378007 13 1 0 -0.174606 -0.548943 1.918264 14 1 0 -1.943297 -0.530760 2.183989 15 6 0 -1.325607 1.674909 0.795002 16 1 0 -2.126941 1.878592 1.499096 17 6 0 -0.080521 2.146656 0.658812 18 1 0 0.513924 2.864682 1.214997 19 1 0 -1.904820 1.240664 -1.277644 20 1 0 0.336179 1.970142 -1.516270 21 8 0 1.683769 -0.240342 -1.635860 22 8 0 -1.837508 -1.142255 -1.655894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1714677 0.8223025 0.7627572 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 738.5225051946 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.017994 0.008023 -0.005835 Ang= -2.35 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=206216512. 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) = -611.696931448 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0090 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 -0.001699378 0.000539557 -0.000126348 2 6 -0.000849862 -0.000389853 -0.000009526 3 6 0.002646558 0.002724570 -0.000698107 4 8 -0.000787548 -0.001126766 0.001025140 5 6 0.003061047 -0.001852244 0.001227931 6 8 -0.000385970 0.000758878 -0.000677029 7 6 -0.000252688 0.000614414 -0.000283526 8 1 0.000048127 -0.000195966 0.000187886 9 1 0.000121080 -0.000073368 0.000053821 10 1 -0.000146894 -0.000021883 0.000031292 11 6 -0.000709835 -0.000495054 0.000600649 12 1 0.000148605 0.000397373 -0.000573150 13 1 0.000041888 0.000129837 -0.000191219 14 1 0.000530624 0.000128541 -0.000429759 15 6 -0.000306791 -0.000717109 -0.000102672 16 1 0.000203986 0.000236724 -0.000132894 17 6 0.000663168 -0.000072059 0.000536624 18 1 -0.000361444 0.000290255 -0.000151041 19 1 0.000143996 -0.000358220 -0.000189031 20 1 0.000171697 -0.000227002 -0.000471938 21 8 -0.001034746 -0.001610244 -0.000452569 22 8 -0.001245621 0.001319618 0.000825468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003061047 RMS 0.000872587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002579623 RMS 0.000504868 Search for a local minimum. Step number 9 out of a maximum of 117 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 2 3 4 6 5 7 8 9 DE= 1.43D-05 DEPred=-1.07D-04 R=-1.34D-01 Trust test=-1.34D-01 RLast= 2.15D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00190 0.00591 0.00737 0.00888 0.01046 Eigenvalues --- 0.01101 0.01686 0.01939 0.02337 0.03029 Eigenvalues --- 0.03614 0.03701 0.05108 0.05307 0.06347 Eigenvalues --- 0.07263 0.08147 0.09128 0.09927 0.10146 Eigenvalues --- 0.10528 0.10638 0.12641 0.15312 0.15864 Eigenvalues --- 0.15987 0.16000 0.16025 0.16028 0.16067 Eigenvalues --- 0.16909 0.20883 0.23272 0.24621 0.24865 Eigenvalues --- 0.24980 0.26003 0.27052 0.29187 0.29952 Eigenvalues --- 0.30577 0.31379 0.32009 0.32142 0.33738 Eigenvalues --- 0.33965 0.34178 0.34226 0.34296 0.34619 Eigenvalues --- 0.37100 0.37578 0.37921 0.40645 0.41789 Eigenvalues --- 0.47991 0.50901 0.52739 1.01081 1.02311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-6.92762149D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44997 0.85906 -0.30902 Iteration 1 RMS(Cart)= 0.01477660 RMS(Int)= 0.00014835 Iteration 2 RMS(Cart)= 0.00021851 RMS(Int)= 0.00003386 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03480 0.00021 -0.00176 0.00288 0.00113 3.03593 R2 2.89845 0.00053 0.00057 -0.00090 -0.00033 2.89811 R3 2.87345 0.00006 -0.00003 0.00021 0.00018 2.87362 R4 2.06593 0.00035 0.00056 -0.00042 0.00014 2.06607 R5 2.86764 -0.00021 -0.00083 0.00106 0.00023 2.86787 R6 2.86121 0.00021 0.00005 0.00053 0.00058 2.86180 R7 2.06789 0.00051 0.00117 -0.00126 -0.00009 2.06781 R8 2.55640 0.00116 -0.00003 0.00177 0.00174 2.55814 R9 2.28670 -0.00009 -0.00013 0.00003 -0.00010 2.28660 R10 2.72060 0.00039 -0.00013 0.00099 0.00086 2.72146 R11 2.56274 -0.00030 -0.00075 0.00133 0.00059 2.56333 R12 2.28341 -0.00063 0.00021 -0.00063 -0.00041 2.28300 R13 2.70808 -0.00060 -0.00045 0.00033 -0.00012 2.70796 R14 2.05982 0.00014 0.00019 -0.00015 0.00005 2.05987 R15 2.06522 -0.00003 0.00032 -0.00062 -0.00030 2.06493 R16 2.06478 0.00010 -0.00002 0.00010 0.00008 2.06486 R17 2.06390 0.00003 0.00011 -0.00015 -0.00004 2.06386 R18 2.06151 -0.00011 0.00004 -0.00023 -0.00019 2.06132 R19 2.06769 0.00016 0.00038 -0.00046 -0.00008 2.06761 R20 2.05222 0.00001 -0.00019 0.00029 0.00010 2.05232 R21 2.52922 -0.00035 -0.00002 -0.00020 -0.00022 2.52900 R22 2.05126 -0.00006 -0.00028 0.00036 0.00008 2.05134 A1 2.04552 0.00052 0.00691 -0.00857 -0.00169 2.04383 A2 1.47758 -0.00004 0.00037 -0.00051 -0.00012 1.47746 A3 1.91652 -0.00027 -0.00008 -0.00118 -0.00126 1.91527 A4 2.22392 -0.00023 -0.00367 0.00381 0.00014 2.22406 A5 1.80478 0.00007 -0.00108 0.00242 0.00136 1.80614 A6 1.97666 -0.00007 -0.00130 0.00209 0.00079 1.97744 A7 2.03655 0.00030 0.00279 -0.00214 0.00065 2.03719 A8 1.48721 -0.00014 0.00039 -0.00079 -0.00037 1.48685 A9 1.93627 0.00001 -0.00276 0.00381 0.00103 1.93730 A10 2.10358 -0.00009 0.00237 -0.00407 -0.00172 2.10186 A11 1.85903 -0.00015 -0.00056 0.00025 -0.00030 1.85873 A12 2.02231 0.00012 -0.00231 0.00335 0.00104 2.02335 A13 1.96621 -0.00065 -0.00081 -0.00005 -0.00081 1.96540 A14 2.16087 -0.00006 0.00042 -0.00021 0.00027 2.16114 A15 2.15553 0.00075 0.00064 0.00041 0.00111 2.15664 A16 2.00466 0.00045 0.00111 -0.00126 -0.00014 2.00452 A17 2.13927 0.00157 0.00058 0.00074 0.00114 2.14040 A18 2.07558 0.00099 0.00083 0.00066 0.00131 2.07689 A19 2.06799 -0.00258 -0.00174 -0.00205 -0.00396 2.06403 A20 2.17101 0.00075 0.00251 -0.00353 -0.00102 2.16999 A21 1.84380 -0.00038 -0.00024 -0.00089 -0.00113 1.84267 A22 1.92649 -0.00014 -0.00039 0.00023 -0.00016 1.92633 A23 1.92530 0.00020 0.00042 -0.00008 0.00034 1.92563 A24 1.93384 0.00015 -0.00059 0.00133 0.00074 1.93458 A25 1.93246 0.00001 0.00061 -0.00102 -0.00041 1.93205 A26 1.90174 0.00014 0.00018 0.00040 0.00058 1.90232 A27 1.83324 -0.00098 -0.00056 -0.00218 -0.00274 1.83050 A28 1.95243 0.00015 0.00164 -0.00245 -0.00081 1.95162 A29 1.94889 -0.00078 -0.00129 -0.00025 -0.00155 1.94734 A30 1.91245 0.00046 -0.00050 0.00252 0.00201 1.91447 A31 1.89638 0.00051 0.00043 0.00058 0.00100 1.89738 A32 1.91782 0.00062 0.00024 0.00177 0.00201 1.91983 A33 2.29240 -0.00037 -0.00041 -0.00065 -0.00106 2.29134 A34 1.65987 0.00009 -0.00017 0.00034 0.00022 1.66009 A35 2.32719 0.00027 0.00115 -0.00030 0.00084 2.32803 A36 1.65795 0.00010 -0.00026 0.00041 0.00019 1.65814 A37 2.29135 -0.00045 -0.00052 -0.00093 -0.00148 2.28986 A38 2.33293 0.00035 0.00062 0.00075 0.00135 2.33427 D1 -0.15696 0.00018 0.01443 -0.01742 -0.00299 -0.15995 D2 -2.28443 0.00029 0.01093 -0.01190 -0.00097 -2.28539 D3 1.97597 0.00021 0.01352 -0.01555 -0.00203 1.97393 D4 2.10593 0.00005 0.01250 -0.01590 -0.00340 2.10253 D5 -0.02154 0.00016 0.00900 -0.01038 -0.00138 -0.02292 D6 -2.04433 0.00008 0.01159 -0.01403 -0.00245 -2.04678 D7 -2.20822 -0.00006 0.01124 -0.01392 -0.00267 -2.21089 D8 1.94750 0.00006 0.00774 -0.00840 -0.00065 1.94685 D9 -0.07529 -0.00002 0.01033 -0.01205 -0.00172 -0.07701 D10 1.42793 -0.00034 -0.01627 0.00766 -0.00860 1.41933 D11 -1.68465 0.00071 -0.00486 0.03403 0.02918 -1.65547 D12 -0.40738 -0.00060 -0.02053 0.01358 -0.00696 -0.41434 D13 2.76322 0.00046 -0.00912 0.03995 0.03082 2.79404 D14 -2.74440 -0.00033 -0.01312 0.00294 -0.01017 -2.75458 D15 0.42620 0.00073 -0.00171 0.02931 0.02761 0.45381 D16 3.08092 -0.00018 -0.00319 0.00478 0.00161 3.08253 D17 0.02437 -0.00018 -0.01019 0.01175 0.00157 0.02595 D18 -1.10032 0.00039 0.00487 -0.00553 -0.00064 -1.10096 D19 2.12632 0.00039 -0.00212 0.00144 -0.00068 2.12564 D20 1.17352 0.00014 -0.00319 0.00618 0.00299 1.17652 D21 -1.88302 0.00014 -0.01018 0.01315 0.00295 -1.88007 D22 -1.60311 -0.00052 -0.03378 0.04039 0.00660 -1.59652 D23 1.50331 0.00095 -0.00345 0.04515 0.04169 1.54500 D24 0.15671 -0.00056 -0.02985 0.03532 0.00549 0.16220 D25 -3.02005 0.00091 0.00048 0.04008 0.04058 -2.97947 D26 2.50734 -0.00062 -0.03164 0.03666 0.00502 2.51236 D27 -0.66942 0.00085 -0.00131 0.04142 0.04011 -0.62931 D28 0.02445 -0.00018 -0.01022 0.01179 0.00157 0.02603 D29 -3.07389 -0.00003 -0.00639 0.00670 0.00033 -3.07356 D30 -2.03992 -0.00042 -0.01429 0.01571 0.00142 -2.03850 D31 1.14492 -0.00027 -0.01046 0.01062 0.00018 1.14509 D32 1.96134 -0.00023 -0.01333 0.01597 0.00264 1.96398 D33 -1.13701 -0.00008 -0.00951 0.01089 0.00140 -1.13561 D34 3.10947 0.00050 0.01829 -0.00728 0.01102 3.12049 D35 0.00292 -0.00094 -0.01193 -0.01201 -0.02395 -0.02102 D36 3.12921 -0.00002 -0.01980 0.03193 0.01213 3.14133 D37 -1.06256 -0.00013 -0.02086 0.03312 0.01226 -1.05030 D38 1.04007 0.00009 -0.02062 0.03371 0.01309 1.05317 D39 0.18727 0.00081 -0.01009 0.04555 0.03544 0.22271 D40 -2.98321 -0.00019 -0.02133 0.01933 -0.00199 -2.98520 D41 3.08916 -0.00008 0.02095 -0.03141 -0.01045 3.07871 D42 -1.12071 -0.00003 0.02088 -0.03099 -0.01012 -1.13083 D43 1.03690 0.00030 0.02145 -0.03069 -0.00924 1.02766 D44 -0.02584 0.00019 0.01080 -0.01248 -0.00167 -0.02751 D45 3.07083 0.00000 0.00674 -0.00726 -0.00049 3.07033 D46 -3.07964 0.00024 0.00368 -0.00526 -0.00156 -3.08120 D47 0.01703 0.00005 -0.00038 -0.00004 -0.00039 0.01665 Item Value Threshold Converged? Maximum Force 0.002580 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.055872 0.001800 NO RMS Displacement 0.014717 0.001200 NO Predicted change in Energy=-1.296046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284697 -0.837090 -0.382480 2 6 0 -0.210345 -1.376040 -0.617784 3 6 0 -1.305003 -0.329746 -0.718457 4 8 0 -1.874561 -0.055592 0.478611 5 6 0 1.507934 0.675943 -0.495943 6 8 0 1.232300 1.534117 0.517728 7 6 0 -2.902502 0.952408 0.443084 8 1 0 -3.251373 1.051070 1.471058 9 1 0 -2.495103 1.898432 0.078274 10 1 0 -3.718232 0.639798 -0.213272 11 6 0 0.961755 1.131811 1.866215 12 1 0 0.850085 2.066146 2.420596 13 1 0 0.042410 0.549239 1.938809 14 1 0 1.796677 0.568041 2.293062 15 6 0 1.233037 -1.670984 0.888088 16 1 0 1.985002 -1.869114 1.646229 17 6 0 0.000298 -2.144181 0.670234 18 1 0 -0.631677 -2.858936 1.188011 19 1 0 1.950557 -1.250886 -1.144550 20 1 0 -0.271183 -1.978118 -1.529461 21 8 0 -1.634593 0.202770 -1.753803 22 8 0 1.880207 1.135635 -1.549331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.606545 0.000000 3 C 2.660231 1.517610 0.000000 4 O 3.366471 2.390665 1.353709 0.000000 5 C 1.533616 2.679172 2.995587 3.595298 0.000000 6 O 2.536877 3.440876 3.382314 3.490171 1.356454 7 C 4.627796 3.714137 2.354803 1.440135 4.517759 8 H 5.251351 4.416104 3.238670 2.026145 5.163411 9 H 4.688525 4.052996 2.648753 2.088912 4.224749 10 H 5.219112 4.066018 2.649321 2.088394 5.233929 11 C 3.006242 3.719326 3.735622 3.373434 2.466966 12 H 4.058929 4.712209 4.498706 3.961916 3.297215 13 H 2.975494 3.210413 3.106316 2.484507 2.844614 14 H 3.065133 4.034924 4.415392 4.142359 2.805988 15 C 1.520655 2.106655 3.289613 3.526234 2.738463 16 H 2.381420 3.191932 4.334228 4.421360 3.360627 17 C 2.113380 1.514399 2.631434 2.813187 3.403827 18 H 3.197935 2.374320 3.238022 3.147498 4.461950 19 H 1.093319 2.227699 3.410092 4.323760 2.080691 20 H 2.244610 1.094237 2.107995 3.209249 3.358193 21 O 3.388819 2.410739 1.210019 2.260090 3.417833 22 O 2.368083 3.398043 3.603229 4.430559 1.208110 6 7 8 9 10 6 O 0.000000 7 C 4.176188 0.000000 8 H 4.609284 1.090035 0.000000 9 H 3.770859 1.092713 1.797168 0.000000 10 H 5.083496 1.092677 1.795569 1.779102 0.000000 11 C 1.432991 4.121889 4.232389 3.966649 5.144766 12 H 2.012473 4.385530 4.330585 4.087161 5.462714 13 H 2.098879 3.327498 3.364466 3.423577 4.333830 14 H 2.098484 5.064824 5.137297 5.009451 6.058142 15 C 3.226429 4.917611 5.278197 5.224515 5.573847 16 H 3.663613 5.770289 5.998148 6.060051 6.502250 17 C 3.882134 4.250495 4.628640 4.787500 4.728486 18 H 4.818983 4.498656 4.714983 5.228424 4.871504 19 H 3.321943 5.561228 6.261028 5.583672 6.047903 20 H 4.334425 4.404856 5.201983 4.749555 4.524155 21 O 3.892482 2.644969 3.705849 2.640502 2.627885 22 O 2.202568 5.184360 5.955083 4.730147 5.776974 11 12 13 14 15 11 C 0.000000 12 H 1.092149 0.000000 13 H 1.090804 1.784787 0.000000 14 H 1.094135 1.776688 1.789777 0.000000 15 C 2.980937 4.057262 2.729651 2.702753 0.000000 16 H 3.178204 4.168207 3.115718 2.528553 1.086041 17 C 3.617581 4.638185 2.977510 3.635477 1.338290 18 H 4.350292 5.288792 3.554398 4.343064 2.231219 19 H 3.964805 4.992394 4.048280 3.892216 2.196118 20 H 4.766803 5.763355 4.302879 5.036929 2.863835 21 O 4.550678 5.203019 4.070352 5.318285 4.325951 22 O 3.536881 4.205629 3.986035 3.884987 3.773189 16 17 18 19 20 16 H 0.000000 17 C 2.228740 0.000000 18 H 2.834911 1.085522 0.000000 19 H 2.858643 2.809791 3.833352 0.000000 20 H 3.897084 2.222597 2.879313 2.369209 0.000000 21 O 5.380929 3.749267 4.362815 3.916326 2.581762 22 O 4.387608 4.383802 5.455199 2.421627 3.784750 21 22 21 O 0.000000 22 O 3.642234 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.289155 0.844013 -0.465676 2 6 0 0.221250 1.377756 -0.587255 3 6 0 1.315947 0.327109 -0.617604 4 8 0 1.796072 0.040024 0.615112 5 6 0 -1.509896 -0.666907 -0.608405 6 8 0 -1.312061 -1.535008 0.414937 7 6 0 2.819665 -0.972567 0.645239 8 1 0 3.092679 -1.081665 1.694875 9 1 0 2.435838 -1.913476 0.243509 10 1 0 3.682131 -0.658297 0.052507 11 6 0 -1.138311 -1.145519 1.782991 12 1 0 -1.071030 -2.085073 2.335713 13 1 0 -0.224223 -0.568013 1.927161 14 1 0 -1.999620 -0.581402 2.153193 15 6 0 -1.326260 1.666786 0.812628 16 1 0 -2.130376 1.862056 1.516014 17 6 0 -0.079006 2.135891 0.688865 18 1 0 0.516748 2.843159 1.257378 19 1 0 -1.896281 1.267487 -1.270296 20 1 0 0.350535 1.987287 -1.486761 21 8 0 1.717502 -0.198139 -1.631021 22 8 0 -1.806739 -1.115806 -1.690026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1696348 0.8209227 0.7627048 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 738.2328860192 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.008380 0.005198 0.000727 Ang= -1.13 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=206216512. 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) = -611.697048743 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0090 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 -0.000613243 0.000278942 0.000505707 2 6 0.000137342 0.000730503 0.000230749 3 6 -0.000707924 -0.000481968 -0.001109760 4 8 0.000395704 0.000067718 0.000510737 5 6 -0.001102261 -0.000658979 0.000089406 6 8 0.000446506 0.000121051 -0.000213742 7 6 -0.000055561 0.000245598 -0.000169445 8 1 0.000022212 -0.000081323 0.000154813 9 1 0.000084139 0.000020906 0.000079547 10 1 -0.000082186 -0.000069504 -0.000029489 11 6 -0.000389864 -0.000238333 0.000297724 12 1 0.000024964 0.000161508 -0.000232060 13 1 -0.000061726 0.000140748 -0.000074362 14 1 0.000450521 -0.000012347 -0.000210748 15 6 0.000114499 -0.000724343 -0.000197075 16 1 0.000105238 0.000183523 -0.000064833 17 6 0.000534834 0.000177597 0.000369102 18 1 -0.000277149 0.000324099 -0.000117468 19 1 0.000242543 -0.000392509 -0.000103563 20 1 0.000117198 -0.000103636 -0.000428449 21 8 0.000084000 -0.000311151 0.000217279 22 8 0.000530214 0.000621898 0.000495932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109760 RMS 0.000373256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086407 RMS 0.000254077 Search for a local minimum. Step number 10 out of a maximum of 117 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 4 6 5 7 8 9 10 DE= -1.17D-04 DEPred=-1.30D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 3.5676D-01 3.1116D-01 Trust test= 9.05D-01 RLast= 1.04D-01 DXMaxT set to 3.11D-01 ITU= 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00148 0.00685 0.00831 0.00953 0.01063 Eigenvalues --- 0.01102 0.01688 0.01916 0.02441 0.03490 Eigenvalues --- 0.03633 0.04622 0.05067 0.05316 0.06319 Eigenvalues --- 0.07307 0.08073 0.09126 0.09950 0.10146 Eigenvalues --- 0.10541 0.10659 0.12954 0.15074 0.15868 Eigenvalues --- 0.15991 0.16006 0.16027 0.16033 0.16108 Eigenvalues --- 0.16842 0.21220 0.23300 0.24569 0.24872 Eigenvalues --- 0.25051 0.25972 0.27055 0.28817 0.29954 Eigenvalues --- 0.30592 0.31555 0.32098 0.32154 0.33738 Eigenvalues --- 0.33983 0.34180 0.34231 0.34299 0.34751 Eigenvalues --- 0.37130 0.37592 0.37926 0.40660 0.42587 Eigenvalues --- 0.47506 0.50820 0.53217 1.01005 1.02343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.78313962D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84812 0.06102 0.24229 -0.15143 Iteration 1 RMS(Cart)= 0.03441483 RMS(Int)= 0.00065863 Iteration 2 RMS(Cart)= 0.00084794 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03593 -0.00006 -0.00016 0.00207 0.00190 3.03783 R2 2.89811 0.00011 0.00011 -0.00068 -0.00058 2.89753 R3 2.87362 -0.00010 -0.00003 -0.00023 -0.00027 2.87335 R4 2.06607 0.00037 -0.00023 0.00010 -0.00013 2.06595 R5 2.86787 -0.00021 0.00000 0.00035 0.00035 2.86822 R6 2.86180 0.00012 -0.00015 0.00072 0.00059 2.86239 R7 2.06781 0.00041 -0.00008 -0.00028 -0.00035 2.06745 R8 2.55814 0.00037 -0.00047 0.00153 0.00106 2.55920 R9 2.28660 -0.00035 0.00002 -0.00023 -0.00021 2.28639 R10 2.72146 0.00010 -0.00023 0.00084 0.00061 2.72207 R11 2.56333 -0.00031 -0.00002 0.00126 0.00124 2.56457 R12 2.28300 -0.00003 0.00014 -0.00029 -0.00015 2.28284 R13 2.70796 -0.00022 0.00016 0.00052 0.00068 2.70864 R14 2.05987 0.00013 -0.00005 0.00005 0.00000 2.05987 R15 2.06493 0.00002 0.00004 -0.00046 -0.00041 2.06451 R16 2.06486 0.00010 -0.00005 0.00024 0.00019 2.06505 R17 2.06386 0.00002 -0.00003 -0.00010 -0.00013 2.06373 R18 2.06132 -0.00003 -0.00001 -0.00017 -0.00017 2.06115 R19 2.06761 0.00027 -0.00001 0.00001 -0.00001 2.06761 R20 2.05232 -0.00001 0.00010 0.00025 0.00035 2.05267 R21 2.52900 -0.00032 0.00001 -0.00053 -0.00051 2.52849 R22 2.05134 -0.00011 0.00011 0.00017 0.00027 2.05161 A1 2.04383 0.00012 0.00048 -0.00536 -0.00485 2.03899 A2 1.47746 0.00017 0.00000 0.00040 0.00039 1.47785 A3 1.91527 -0.00014 0.00009 -0.00136 -0.00127 1.91400 A4 2.22406 -0.00021 0.00017 0.00291 0.00308 2.22714 A5 1.80614 0.00020 -0.00033 0.00292 0.00256 1.80870 A6 1.97744 -0.00016 -0.00027 -0.00120 -0.00147 1.97597 A7 2.03719 0.00035 -0.00042 -0.00082 -0.00125 2.03595 A8 1.48685 -0.00025 0.00010 -0.00107 -0.00101 1.48583 A9 1.93730 0.00007 -0.00002 0.00406 0.00405 1.94135 A10 2.10186 -0.00009 0.00029 -0.00463 -0.00435 2.09751 A11 1.85873 -0.00018 0.00009 -0.00019 -0.00010 1.85864 A12 2.02335 0.00016 -0.00008 0.00331 0.00323 2.02657 A13 1.96540 -0.00070 0.00039 -0.00151 -0.00112 1.96429 A14 2.16114 0.00022 -0.00017 0.00048 0.00032 2.16146 A15 2.15664 0.00048 -0.00027 0.00103 0.00076 2.15740 A16 2.00452 0.00032 -0.00016 -0.00064 -0.00080 2.00372 A17 2.14040 0.00048 -0.00048 0.00093 0.00044 2.14085 A18 2.07689 0.00063 -0.00065 0.00111 0.00046 2.07734 A19 2.06403 -0.00109 0.00126 -0.00260 -0.00135 2.06268 A20 2.16999 0.00019 0.00041 -0.00206 -0.00166 2.16833 A21 1.84267 -0.00020 0.00044 -0.00110 -0.00065 1.84202 A22 1.92633 -0.00004 0.00002 0.00002 0.00004 1.92636 A23 1.92563 0.00003 -0.00008 -0.00012 -0.00021 1.92543 A24 1.93458 0.00004 -0.00021 0.00102 0.00081 1.93539 A25 1.93205 0.00004 0.00002 -0.00080 -0.00078 1.93126 A26 1.90232 0.00012 -0.00018 0.00092 0.00074 1.90306 A27 1.83050 -0.00038 0.00098 -0.00182 -0.00084 1.82966 A28 1.95162 0.00009 0.00021 -0.00145 -0.00125 1.95037 A29 1.94734 -0.00051 0.00046 -0.00163 -0.00118 1.94616 A30 1.91447 0.00014 -0.00056 0.00175 0.00119 1.91566 A31 1.89738 0.00026 -0.00042 0.00053 0.00011 1.89749 A32 1.91983 0.00039 -0.00063 0.00253 0.00190 1.92173 A33 2.29134 -0.00015 0.00033 -0.00040 -0.00008 2.29126 A34 1.66009 -0.00011 0.00001 0.00008 0.00005 1.66014 A35 2.32803 0.00027 -0.00022 0.00123 0.00101 2.32904 A36 1.65814 0.00021 -0.00001 0.00109 0.00106 1.65919 A37 2.28986 -0.00043 0.00035 -0.00239 -0.00205 2.28781 A38 2.33427 0.00021 -0.00041 0.00106 0.00064 2.33491 D1 -0.15995 0.00009 0.00233 0.00088 0.00321 -0.15673 D2 -2.28539 0.00026 0.00206 0.00691 0.00897 -2.27642 D3 1.97393 0.00017 0.00212 0.00339 0.00551 1.97944 D4 2.10253 -0.00003 0.00268 0.00288 0.00557 2.10810 D5 -0.02292 0.00014 0.00241 0.00892 0.01132 -0.01160 D6 -2.04678 0.00006 0.00247 0.00539 0.00786 -2.03892 D7 -2.21089 -0.00015 0.00239 0.00168 0.00407 -2.20681 D8 1.94685 0.00002 0.00213 0.00772 0.00983 1.95668 D9 -0.07701 -0.00006 0.00219 0.00419 0.00637 -0.07064 D10 1.41933 0.00026 -0.00110 0.00773 0.00661 1.42595 D11 -1.65547 -0.00020 -0.00355 0.01786 0.01429 -1.64117 D12 -0.41434 0.00006 -0.00171 0.00998 0.00830 -0.40605 D13 2.79404 -0.00040 -0.00416 0.02011 0.01597 2.81002 D14 -2.75458 0.00030 -0.00097 0.00504 0.00406 -2.75051 D15 0.45381 -0.00016 -0.00342 0.01517 0.01174 0.46555 D16 3.08253 -0.00005 -0.00125 0.00045 -0.00080 3.08174 D17 0.02595 -0.00016 -0.00273 -0.01009 -0.01282 0.01313 D18 -1.10096 0.00017 -0.00054 -0.00521 -0.00575 -1.10671 D19 2.12564 0.00007 -0.00202 -0.01575 -0.01777 2.10787 D20 1.17652 0.00004 -0.00133 0.00182 0.00049 1.17701 D21 -1.88007 -0.00007 -0.00281 -0.00872 -0.01153 -1.89159 D22 -1.59652 0.00044 -0.00522 0.05754 0.05232 -1.54419 D23 1.54500 0.00019 -0.00420 0.04751 0.04331 1.58831 D24 0.16220 0.00029 -0.00524 0.05267 0.04743 0.20964 D25 -2.97947 0.00004 -0.00422 0.04264 0.03842 -2.94105 D26 2.51236 0.00024 -0.00498 0.05290 0.04793 2.56029 D27 -0.62931 0.00000 -0.00396 0.04287 0.03891 -0.59040 D28 0.02603 -0.00016 -0.00274 -0.01012 -0.01286 0.01317 D29 -3.07356 -0.00006 -0.00071 -0.00478 -0.00549 -3.07905 D30 -2.03850 -0.00039 -0.00235 -0.00746 -0.00981 -2.04832 D31 1.14509 -0.00030 -0.00032 -0.00213 -0.00245 1.14265 D32 1.96398 -0.00019 -0.00273 -0.00579 -0.00851 1.95546 D33 -1.13561 -0.00009 -0.00070 -0.00045 -0.00115 -1.13676 D34 3.12049 -0.00026 0.00199 -0.01642 -0.01443 3.10606 D35 -0.02102 -0.00002 0.00097 -0.00642 -0.00544 -0.02646 D36 3.14133 -0.00003 -0.00256 0.02338 0.02082 -3.12103 D37 -1.05030 -0.00013 -0.00253 0.02396 0.02143 -1.02888 D38 1.05317 0.00002 -0.00280 0.02504 0.02224 1.07541 D39 0.22271 -0.00006 -0.00502 0.03440 0.02939 0.25211 D40 -2.98520 0.00046 -0.00261 0.02447 0.02184 -2.96336 D41 3.07871 -0.00006 0.00263 -0.02610 -0.02346 3.05525 D42 -1.13083 -0.00008 0.00267 -0.02586 -0.02319 -1.15402 D43 1.02766 0.00011 0.00234 -0.02485 -0.02251 1.00515 D44 -0.02751 0.00017 0.00289 0.01068 0.01358 -0.01393 D45 3.07033 0.00004 0.00080 0.00498 0.00578 3.07612 D46 -3.08120 0.00009 0.00131 -0.00009 0.00123 -3.07997 D47 0.01665 -0.00004 -0.00078 -0.00578 -0.00657 0.01008 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.133032 0.001800 NO RMS Displacement 0.034549 0.001200 NO Predicted change in Energy=-4.683419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279395 -0.829901 -0.379216 2 6 0 -0.207943 -1.387075 -0.627428 3 6 0 -1.313556 -0.352651 -0.733718 4 8 0 -1.850680 -0.041191 0.469832 5 6 0 1.476583 0.687022 -0.484563 6 8 0 1.186828 1.535738 0.534002 7 6 0 -2.874567 0.971262 0.430866 8 1 0 -3.180976 1.116748 1.466784 9 1 0 -2.477843 1.897302 0.008251 10 1 0 -3.718061 0.634725 -0.176935 11 6 0 0.958090 1.122856 1.887405 12 1 0 0.844906 2.053125 2.448141 13 1 0 0.051057 0.524134 1.979469 14 1 0 1.814307 0.572710 2.289095 15 6 0 1.232103 -1.673857 0.884692 16 1 0 1.982954 -1.868080 1.645209 17 6 0 0.000562 -2.148646 0.665197 18 1 0 -0.630891 -2.865866 1.180497 19 1 0 1.954215 -1.230893 -1.140151 20 1 0 -0.258145 -1.990099 -1.538903 21 8 0 -1.670577 0.147331 -1.776035 22 8 0 1.832624 1.160029 -1.537574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.607552 0.000000 3 C 2.660232 1.517798 0.000000 4 O 3.337711 2.390391 1.354268 0.000000 5 C 1.533309 2.675802 2.987955 3.537209 0.000000 6 O 2.537476 3.440515 3.380096 3.423051 1.357112 7 C 4.599546 3.713842 2.354943 1.440460 4.455481 8 H 5.205004 4.415176 3.238611 2.025938 5.068064 9 H 4.658820 4.042730 2.639767 2.089053 4.164749 10 H 5.211584 4.075727 2.658301 2.088607 5.204008 11 C 3.008998 3.739488 3.769321 3.354654 2.466784 12 H 4.061351 4.733138 4.535521 3.945384 3.296363 13 H 2.984229 3.242794 3.161060 2.493030 2.851335 14 H 3.061590 4.054178 4.447159 4.137478 2.796480 15 C 1.520513 2.107719 3.293207 3.513013 2.740142 16 H 2.381409 3.193160 4.338525 4.406335 3.364653 17 C 2.113126 1.514709 2.628586 2.811873 3.397293 18 H 3.197976 2.373668 3.232104 3.157803 4.453861 19 H 1.093251 2.227600 3.408053 4.299379 2.082384 20 H 2.248324 1.094050 2.107949 3.220159 3.359745 21 O 3.407113 2.411016 1.209905 2.260950 3.444384 22 O 2.368054 3.388218 3.582295 4.363409 1.208029 6 7 8 9 10 6 O 0.000000 7 C 4.101731 0.000000 8 H 4.485905 1.090036 0.000000 9 H 3.719806 1.092494 1.797492 0.000000 10 H 5.037379 1.092777 1.795165 1.779475 0.000000 11 C 1.433350 4.102894 4.160387 3.992070 5.134798 12 H 2.012096 4.367414 4.248245 4.125288 5.451930 13 H 2.098260 3.340264 3.325668 3.488068 4.343794 14 H 2.097976 5.059387 5.091662 5.037792 6.057412 15 C 3.229014 4.905848 5.253720 5.223507 5.564236 16 H 3.668048 5.756040 5.967177 6.062709 6.487358 17 C 3.872870 4.249129 4.628986 4.789964 4.720645 18 H 4.805848 4.507724 4.737732 5.241484 4.860800 19 H 3.323540 5.534864 6.219141 5.545049 6.048391 20 H 4.337788 4.415350 5.218198 4.736310 4.551448 21 O 3.927940 2.645537 3.706339 2.626357 2.643267 22 O 2.202189 5.105687 5.845017 4.638241 5.739111 11 12 13 14 15 11 C 0.000000 12 H 1.092079 0.000000 13 H 1.090712 1.785403 0.000000 14 H 1.094131 1.776701 1.790888 0.000000 15 C 2.983642 4.060135 2.724807 2.712632 0.000000 16 H 3.170916 4.161215 3.093000 2.529919 1.086226 17 C 3.621239 4.641841 2.978861 3.651369 1.338020 18 H 4.351376 5.289742 3.549015 4.362543 2.231397 19 H 3.962133 4.989106 4.053907 3.877149 2.194914 20 H 4.786366 5.784540 4.335425 5.051397 2.862631 21 O 4.613278 5.272890 4.148471 5.371280 4.338403 22 O 3.535064 4.202277 3.993487 3.871521 3.776097 16 17 18 19 20 16 H 0.000000 17 C 2.229130 0.000000 18 H 2.836145 1.085666 0.000000 19 H 2.857458 2.813950 3.839442 0.000000 20 H 3.895636 2.224887 2.881153 2.372748 0.000000 21 O 5.395839 3.744840 4.347572 3.929754 2.572898 22 O 4.395697 4.376755 5.446526 2.426775 3.780823 21 22 21 O 0.000000 22 O 3.654428 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.281919 0.856442 -0.454599 2 6 0 0.224290 1.413820 -0.524527 3 6 0 1.331799 0.377495 -0.580772 4 8 0 1.747512 -0.005513 0.649890 5 6 0 -1.472524 -0.650443 -0.664368 6 8 0 -1.286533 -1.557350 0.327942 7 6 0 2.767163 -1.022971 0.653807 8 1 0 2.970199 -1.228894 1.704783 9 1 0 2.410877 -1.920431 0.142761 10 1 0 3.667160 -0.660188 0.151258 11 6 0 -1.190161 -1.222920 1.718395 12 1 0 -1.135307 -2.184082 2.233950 13 1 0 -0.294660 -0.638128 1.932283 14 1 0 -2.079899 -0.688790 2.065088 15 6 0 -1.356026 1.627829 0.853618 16 1 0 -2.177143 1.785600 1.546988 17 6 0 -0.107449 2.103547 0.782595 18 1 0 0.472715 2.785311 1.396826 19 1 0 -1.877735 1.305227 -1.253844 20 1 0 0.365374 2.066504 -1.391155 21 8 0 1.787635 -0.066367 -1.609884 22 8 0 -1.725190 -1.060634 -1.772175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1615957 0.8280201 0.7691872 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 738.8399244492 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.63D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 -0.023499 0.012657 -0.002356 Ang= -3.07 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=206216512. 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) = -611.697101500 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0090 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 -0.000259926 -0.001059508 -0.000321168 2 6 -0.000670585 0.001733933 0.001241835 3 6 -0.000036177 -0.000066213 -0.000614853 4 8 0.000320516 0.000181521 -0.000169003 5 6 -0.001355968 0.000027849 0.000571987 6 8 0.000678115 -0.000376317 -0.000202608 7 6 -0.000051586 -0.000091688 -0.000065179 8 1 -0.000019668 -0.000016076 0.000142243 9 1 0.000144304 0.000080140 0.000110950 10 1 -0.000059815 -0.000039335 -0.000050598 11 6 -0.000295194 -0.000130304 -0.000040812 12 1 -0.000032038 0.000134041 -0.000112956 13 1 -0.000049737 0.000105390 -0.000062489 14 1 0.000359357 -0.000064263 -0.000119388 15 6 -0.000257105 0.000606122 0.000565780 16 1 -0.000043131 0.000178988 -0.000156413 17 6 0.000697377 -0.001082938 -0.000431881 18 1 -0.000142106 0.000283795 -0.000109116 19 1 0.000403326 -0.000123398 -0.000323281 20 1 0.000450182 -0.000243801 -0.000223457 21 8 -0.000329061 -0.000398935 0.000158685 22 8 0.000548919 0.000360998 0.000211720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733933 RMS 0.000463328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753487 RMS 0.000235762 Search for a local minimum. Step number 11 out of a maximum of 117 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 6 5 7 8 9 10 11 DE= -5.28D-05 DEPred=-4.68D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.2331D-01 4.1722D-01 Trust test= 1.13D+00 RLast= 1.39D-01 DXMaxT set to 4.17D-01 ITU= 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00080 0.00693 0.00863 0.01044 0.01066 Eigenvalues --- 0.01111 0.01695 0.01918 0.02868 0.03538 Eigenvalues --- 0.03609 0.04548 0.05066 0.05889 0.07018 Eigenvalues --- 0.07650 0.08464 0.09903 0.10066 0.10246 Eigenvalues --- 0.10597 0.10790 0.12764 0.14961 0.15883 Eigenvalues --- 0.15989 0.16004 0.16020 0.16053 0.16101 Eigenvalues --- 0.16723 0.21112 0.23322 0.24509 0.24873 Eigenvalues --- 0.25469 0.25956 0.27068 0.28197 0.29902 Eigenvalues --- 0.30559 0.31823 0.32043 0.32132 0.33742 Eigenvalues --- 0.33958 0.34178 0.34247 0.34304 0.34712 Eigenvalues --- 0.37070 0.37796 0.37937 0.40411 0.42019 Eigenvalues --- 0.48696 0.50831 0.53784 1.01073 1.02305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.56900517D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34655 0.02419 -0.17637 -0.32874 0.13437 Iteration 1 RMS(Cart)= 0.05545449 RMS(Int)= 0.00177479 Iteration 2 RMS(Cart)= 0.00230797 RMS(Int)= 0.00001744 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00001733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03783 -0.00019 0.00162 0.00143 0.00305 3.04088 R2 2.89753 0.00002 -0.00052 -0.00069 -0.00120 2.89633 R3 2.87335 -0.00018 -0.00002 -0.00044 -0.00046 2.87289 R4 2.06595 0.00052 -0.00012 0.00025 0.00013 2.06608 R5 2.86822 -0.00018 0.00046 0.00029 0.00075 2.86897 R6 2.86239 0.00007 0.00042 0.00026 0.00069 2.86307 R7 2.06745 0.00030 -0.00050 -0.00030 -0.00080 2.06666 R8 2.55920 -0.00013 0.00107 -0.00006 0.00101 2.56021 R9 2.28639 -0.00020 -0.00007 -0.00034 -0.00041 2.28598 R10 2.72207 -0.00006 0.00060 0.00014 0.00074 2.72281 R11 2.56457 -0.00075 0.00086 0.00084 0.00170 2.56627 R12 2.28284 0.00012 -0.00029 0.00038 0.00009 2.28294 R13 2.70864 -0.00033 0.00030 0.00110 0.00140 2.71004 R14 2.05987 0.00014 -0.00003 0.00008 0.00005 2.05992 R15 2.06451 0.00008 -0.00035 -0.00024 -0.00059 2.06392 R16 2.06505 0.00009 0.00011 0.00017 0.00029 2.06533 R17 2.06373 0.00006 -0.00009 -0.00009 -0.00017 2.06356 R18 2.06115 -0.00002 -0.00014 -0.00042 -0.00056 2.06059 R19 2.06761 0.00027 -0.00014 0.00030 0.00015 2.06776 R20 2.05267 -0.00017 0.00019 0.00028 0.00047 2.05314 R21 2.52849 -0.00020 -0.00025 -0.00060 -0.00085 2.52764 R22 2.05161 -0.00016 0.00018 0.00038 0.00056 2.05217 A1 2.03899 0.00007 -0.00452 -0.00194 -0.00644 2.03255 A2 1.47785 0.00015 -0.00002 0.00027 0.00026 1.47811 A3 1.91400 0.00011 -0.00085 0.00026 -0.00059 1.91341 A4 2.22714 -0.00046 0.00222 -0.00154 0.00065 2.22779 A5 1.80870 0.00007 0.00176 0.00203 0.00376 1.81246 A6 1.97597 0.00015 0.00022 0.00051 0.00072 1.97669 A7 2.03595 0.00045 -0.00098 0.00195 0.00095 2.03689 A8 1.48583 -0.00016 -0.00062 -0.00100 -0.00162 1.48421 A9 1.94135 -0.00027 0.00261 0.00096 0.00358 1.94492 A10 2.09751 0.00012 -0.00289 -0.00147 -0.00435 2.09316 A11 1.85864 -0.00002 0.00002 0.00014 0.00015 1.85879 A12 2.02657 -0.00014 0.00220 -0.00039 0.00181 2.02838 A13 1.96429 -0.00057 -0.00050 -0.00115 -0.00169 1.96260 A14 2.16146 0.00038 0.00011 0.00128 0.00135 2.16281 A15 2.15740 0.00019 0.00050 -0.00011 0.00035 2.15775 A16 2.00372 0.00046 -0.00063 -0.00025 -0.00089 2.00283 A17 2.14085 0.00009 0.00047 -0.00101 -0.00062 2.14023 A18 2.07734 0.00042 0.00050 -0.00061 -0.00019 2.07715 A19 2.06268 -0.00048 -0.00156 0.00153 -0.00011 2.06256 A20 2.16833 -0.00005 -0.00180 -0.00091 -0.00271 2.16562 A21 1.84202 -0.00008 -0.00064 0.00031 -0.00033 1.84169 A22 1.92636 -0.00011 0.00008 -0.00055 -0.00047 1.92589 A23 1.92543 0.00005 -0.00007 -0.00024 -0.00031 1.92512 A24 1.93539 -0.00002 0.00076 0.00003 0.00079 1.93619 A25 1.93126 0.00003 -0.00060 -0.00072 -0.00132 1.92994 A26 1.90306 0.00013 0.00044 0.00111 0.00155 1.90461 A27 1.82966 -0.00021 -0.00127 0.00131 0.00004 1.82970 A28 1.95037 0.00001 -0.00126 -0.00091 -0.00218 1.94820 A29 1.94616 -0.00033 -0.00064 -0.00131 -0.00195 1.94421 A30 1.91566 0.00006 0.00138 0.00011 0.00149 1.91715 A31 1.89749 0.00019 0.00034 -0.00047 -0.00013 1.89736 A32 1.92173 0.00026 0.00141 0.00127 0.00267 1.92440 A33 2.29126 -0.00012 -0.00034 -0.00056 -0.00090 2.29036 A34 1.66014 -0.00009 0.00014 -0.00013 0.00000 1.66014 A35 2.32904 0.00019 0.00033 0.00091 0.00123 2.33027 A36 1.65919 0.00009 0.00051 0.00084 0.00135 1.66055 A37 2.28781 -0.00024 -0.00113 -0.00186 -0.00299 2.28482 A38 2.33491 0.00016 0.00058 0.00121 0.00179 2.33671 D1 -0.15673 0.00026 -0.00497 -0.00003 -0.00500 -0.16173 D2 -2.27642 0.00012 -0.00114 0.00177 0.00063 -2.27579 D3 1.97944 0.00036 -0.00352 0.00249 -0.00103 1.97841 D4 2.10810 -0.00017 -0.00377 -0.00224 -0.00601 2.10209 D5 -0.01160 -0.00031 0.00005 -0.00043 -0.00038 -0.01197 D6 -2.03892 -0.00007 -0.00232 0.00028 -0.00204 -2.04095 D7 -2.20681 0.00005 -0.00358 -0.00158 -0.00518 -2.21199 D8 1.95668 -0.00010 0.00024 0.00022 0.00045 1.95713 D9 -0.07064 0.00015 -0.00213 0.00093 -0.00121 -0.07184 D10 1.42595 0.00018 0.00478 0.00838 0.01316 1.43911 D11 -1.64117 -0.00036 0.01707 0.00965 0.02673 -1.61445 D12 -0.40605 0.00023 0.00739 0.01091 0.01830 -0.38774 D13 2.81002 -0.00031 0.01967 0.01218 0.03187 2.84189 D14 -2.75051 0.00041 0.00236 0.00907 0.01141 -2.73910 D15 0.46555 -0.00013 0.01464 0.01034 0.02498 0.49053 D16 3.08174 0.00009 0.00157 0.00348 0.00504 3.08678 D17 0.01313 0.00035 -0.00006 0.00049 0.00044 0.01357 D18 -1.10671 0.00015 -0.00359 0.00066 -0.00294 -1.10965 D19 2.10787 0.00041 -0.00522 -0.00233 -0.00754 2.10032 D20 1.17701 -0.00010 0.00250 0.00305 0.00554 1.18255 D21 -1.89159 0.00016 0.00087 0.00006 0.00093 -1.89066 D22 -1.54419 0.00011 0.03217 0.06125 0.09343 -1.45077 D23 1.58831 0.00018 0.03101 0.06298 0.09399 1.68229 D24 0.20964 0.00028 0.02889 0.06037 0.08926 0.29889 D25 -2.94105 0.00035 0.02772 0.06210 0.08982 -2.85123 D26 2.56029 0.00016 0.02940 0.05848 0.08788 2.64817 D27 -0.59040 0.00024 0.02823 0.06021 0.08844 -0.50196 D28 0.01317 0.00036 -0.00006 0.00049 0.00043 0.01361 D29 -3.07905 0.00015 0.00038 -0.00325 -0.00288 -3.08193 D30 -2.04832 -0.00010 0.00212 -0.00087 0.00123 -2.04708 D31 1.14265 -0.00030 0.00255 -0.00462 -0.00208 1.14057 D32 1.95546 -0.00004 0.00277 0.00104 0.00381 1.95928 D33 -1.13676 -0.00025 0.00321 -0.00271 0.00050 -1.13626 D34 3.10606 -0.00009 -0.00754 -0.01037 -0.01791 3.08815 D35 -0.02646 -0.00017 -0.00637 -0.01210 -0.01847 -0.04494 D36 -3.12103 -0.00006 0.01807 0.01037 0.02844 -3.09259 D37 -1.02888 -0.00020 0.01865 0.01030 0.02894 -0.99993 D38 1.07541 -0.00008 0.01920 0.01118 0.03037 1.10579 D39 0.25211 -0.00025 0.02639 0.02281 0.04917 0.30128 D40 -2.96336 0.00032 0.01422 0.02146 0.03570 -2.92766 D41 3.05525 -0.00001 -0.01880 -0.01951 -0.03832 3.01693 D42 -1.15402 -0.00005 -0.01858 -0.01907 -0.03765 -1.19167 D43 1.00515 0.00005 -0.01815 -0.01905 -0.03721 0.96794 D44 -0.01393 -0.00038 0.00006 -0.00053 -0.00047 -0.01441 D45 3.07612 -0.00018 -0.00046 0.00324 0.00277 3.07889 D46 -3.07997 -0.00008 -0.00157 -0.00352 -0.00511 -3.08508 D47 0.01008 0.00011 -0.00209 0.00025 -0.00186 0.00822 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.212691 0.001800 NO RMS Displacement 0.055748 0.001200 NO Predicted change in Energy=-5.254476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270696 -0.818597 -0.371523 2 6 0 -0.204115 -1.400884 -0.645911 3 6 0 -1.328613 -0.386750 -0.755248 4 8 0 -1.808604 -0.013964 0.455591 5 6 0 1.432681 0.702573 -0.465814 6 8 0 1.121699 1.536963 0.559504 7 6 0 -2.831560 0.999838 0.412997 8 1 0 -3.068425 1.219139 1.454166 9 1 0 -2.462020 1.890883 -0.099189 10 1 0 -3.714567 0.625757 -0.111269 11 6 0 0.958466 1.112685 1.919637 12 1 0 0.845451 2.037424 2.489308 13 1 0 0.071040 0.491166 2.042932 14 1 0 1.845040 0.583424 2.281812 15 6 0 1.219547 -1.670681 0.886475 16 1 0 1.961667 -1.852365 1.658926 17 6 0 0.000713 -2.166154 0.645541 18 1 0 -0.627800 -2.896096 1.147009 19 1 0 1.963335 -1.202705 -1.125223 20 1 0 -0.234107 -1.997887 -1.561722 21 8 0 -1.745278 0.048726 -1.804100 22 8 0 1.765139 1.192226 -1.518982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.609166 0.000000 3 C 2.662732 1.518196 0.000000 4 O 3.288410 2.389820 1.354803 0.000000 5 C 1.532673 2.671342 2.982472 3.445046 0.000000 6 O 2.537257 3.441185 3.381312 3.317054 1.358011 7 C 4.555291 3.713249 2.355052 1.440849 4.363992 8 H 5.129666 4.413515 3.238415 2.026041 4.920683 9 H 4.620456 4.028991 2.627286 2.088820 4.088422 10 H 5.196800 4.088568 2.670703 2.088843 5.160016 11 C 3.012765 3.775138 3.825447 3.327077 2.466465 12 H 4.064731 4.770027 4.596772 3.922781 3.295362 13 H 2.997373 3.299310 3.249550 2.511548 2.862266 14 H 3.055441 4.087552 4.498560 4.128083 2.780951 15 C 1.520270 2.108983 3.291937 3.478515 2.739789 16 H 2.380933 3.194796 4.336151 4.363792 3.364826 17 C 2.112625 1.515072 2.625947 2.818090 3.393410 18 H 3.197848 2.372706 3.225917 3.190461 4.449404 19 H 1.093321 2.228644 3.411683 4.259061 2.084825 20 H 2.252050 1.093627 2.108104 3.237984 3.357332 21 O 3.449728 2.412044 1.209686 2.261447 3.509694 22 O 2.367392 3.371118 3.556368 4.257402 1.208077 6 7 8 9 10 6 O 0.000000 7 C 3.992271 0.000000 8 H 4.296344 1.090060 0.000000 9 H 3.660898 1.092179 1.797743 0.000000 10 H 4.966860 1.092928 1.794488 1.780326 0.000000 11 C 1.434091 4.080073 4.055101 4.047341 5.118487 12 H 2.012689 4.348340 4.130319 4.202518 5.435951 13 H 2.097173 3.367569 3.276100 3.600594 4.357696 14 H 2.097332 5.053361 5.023073 5.092089 6.052921 15 C 3.225750 4.875173 5.201926 5.216339 5.533046 16 H 3.660849 5.715105 5.897277 6.055731 6.441608 17 C 3.870024 4.254333 4.640441 4.804084 4.708592 18 H 4.801866 4.535816 4.794387 5.275655 4.849210 19 H 3.324520 5.496211 6.151193 5.496071 6.050615 20 H 4.339697 4.430872 5.241964 4.714353 4.593574 21 O 4.002628 2.645778 3.706331 2.610361 2.660215 22 O 2.202944 4.989910 5.674828 4.513625 5.685923 11 12 13 14 15 11 C 0.000000 12 H 1.091989 0.000000 13 H 1.090418 1.786023 0.000000 14 H 1.094213 1.776611 1.792386 0.000000 15 C 2.980388 4.056977 2.707405 2.723820 0.000000 16 H 3.141004 4.131093 3.035468 2.516874 1.086477 17 C 3.645737 4.667240 3.003165 3.693115 1.337571 18 H 4.379900 5.320889 3.572758 4.416987 2.232087 19 H 3.954993 4.981258 4.060442 3.848654 2.195256 20 H 4.818480 5.818937 4.391131 5.075310 2.865980 21 O 4.723183 5.394456 4.277198 5.465433 4.357263 22 O 3.532867 4.198401 4.006081 3.850073 3.778906 16 17 18 19 20 16 H 0.000000 17 C 2.229518 0.000000 18 H 2.838446 1.085963 0.000000 19 H 2.858942 2.813489 3.839869 0.000000 20 H 3.900663 2.226087 2.880798 2.377309 0.000000 21 O 5.417392 3.735629 4.316223 3.972501 2.555584 22 O 4.405367 4.367731 5.435811 2.435164 3.765054 21 22 21 O 0.000000 22 O 3.702960 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.260877 0.889809 -0.432036 2 6 0 0.243127 1.461748 -0.415632 3 6 0 1.362568 0.440229 -0.506577 4 8 0 1.662855 -0.106636 0.696027 5 6 0 -1.421612 -0.599342 -0.757123 6 8 0 -1.266520 -1.573433 0.176304 7 6 0 2.672332 -1.133980 0.656458 8 1 0 2.757369 -1.498944 1.680080 9 1 0 2.371018 -1.936563 -0.020244 10 1 0 3.624029 -0.717575 0.316793 11 6 0 -1.293727 -1.342130 1.591358 12 1 0 -1.270888 -2.338350 2.037970 13 1 0 -0.427129 -0.768515 1.921487 14 1 0 -2.217839 -0.841830 1.896348 15 6 0 -1.380705 1.561822 0.926368 16 1 0 -2.223068 1.658207 1.605755 17 6 0 -0.135610 2.050526 0.927998 18 1 0 0.422120 2.687648 1.607945 19 1 0 -1.836298 1.392004 -1.214368 20 1 0 0.407907 2.176213 -1.227056 21 8 0 1.919620 0.139187 -1.537308 22 8 0 -1.605980 -0.932166 -1.903721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1518818 0.8375026 0.7759132 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 739.5611419071 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.54D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998937 -0.040472 0.021974 0.001896 Ang= -5.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.697175200 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0090 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 -0.000461602 -0.001307517 -0.000102638 2 6 -0.000423588 0.001941563 0.001163823 3 6 -0.000159964 -0.000645216 0.000182156 4 8 0.000547027 0.000594329 -0.000871462 5 6 -0.002214605 0.000618444 0.001026177 6 8 0.001375458 -0.000758185 -0.000232231 7 6 -0.000063454 -0.000594408 0.000099240 8 1 -0.000005502 0.000046356 0.000124106 9 1 0.000149017 0.000198344 0.000130244 10 1 -0.000007484 0.000024514 -0.000110782 11 6 -0.000011547 -0.000010907 -0.000746421 12 1 -0.000107601 0.000141236 -0.000047620 13 1 -0.000162482 -0.000042446 0.000005233 14 1 0.000189745 -0.000060303 0.000026275 15 6 0.000163129 0.000840184 0.000788536 16 1 -0.000239886 -0.000000346 -0.000301976 17 6 0.000204633 -0.001177365 -0.000467967 18 1 0.000081533 0.000330309 -0.000093799 19 1 0.000390983 -0.000042156 -0.000364717 20 1 0.000486243 -0.000301058 -0.000222227 21 8 -0.000315141 -0.000120657 -0.000035857 22 8 0.000585089 0.000325282 0.000051906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214605 RMS 0.000598295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001491803 RMS 0.000294413 Search for a local minimum. Step number 12 out of a maximum of 117 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 9 10 11 12 DE= -7.37D-05 DEPred=-5.25D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 7.0167D-01 7.5764D-01 Trust test= 1.40D+00 RLast= 2.53D-01 DXMaxT set to 7.02D-01 ITU= 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00048 0.00658 0.00835 0.01049 0.01092 Eigenvalues --- 0.01143 0.01698 0.01992 0.02945 0.03593 Eigenvalues --- 0.03641 0.04851 0.05188 0.05851 0.07034 Eigenvalues --- 0.07599 0.08618 0.09904 0.10085 0.10207 Eigenvalues --- 0.10616 0.10982 0.12155 0.15386 0.15895 Eigenvalues --- 0.15990 0.16002 0.16043 0.16053 0.16210 Eigenvalues --- 0.16696 0.20896 0.23276 0.24627 0.24928 Eigenvalues --- 0.25710 0.25935 0.27034 0.27917 0.29873 Eigenvalues --- 0.30554 0.31746 0.32020 0.32209 0.33756 Eigenvalues --- 0.33973 0.34179 0.34268 0.34302 0.34619 Eigenvalues --- 0.37005 0.37910 0.38172 0.39963 0.41609 Eigenvalues --- 0.49887 0.51010 0.58058 1.01201 1.02466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.13669538D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29347 -1.17058 -0.45516 0.02761 0.30466 Iteration 1 RMS(Cart)= 0.10656818 RMS(Int)= 0.00633009 Iteration 2 RMS(Cart)= 0.00905424 RMS(Int)= 0.00003559 Iteration 3 RMS(Cart)= 0.00005664 RMS(Int)= 0.00002316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04088 -0.00048 0.00231 0.00008 0.00238 3.04326 R2 2.89633 0.00017 -0.00113 -0.00018 -0.00131 2.89502 R3 2.87289 -0.00015 -0.00070 0.00002 -0.00065 2.87225 R4 2.06608 0.00051 0.00094 -0.00015 0.00079 2.06687 R5 2.86897 -0.00040 0.00018 -0.00056 -0.00038 2.86860 R6 2.86307 0.00005 0.00091 0.00096 0.00183 2.86490 R7 2.06666 0.00034 0.00008 -0.00071 -0.00063 2.06603 R8 2.56021 -0.00071 0.00118 -0.00008 0.00110 2.56131 R9 2.28598 0.00010 -0.00064 0.00008 -0.00056 2.28541 R10 2.72281 -0.00029 0.00079 0.00002 0.00081 2.72362 R11 2.56627 -0.00149 0.00141 -0.00037 0.00104 2.56731 R12 2.28294 0.00025 0.00029 0.00020 0.00049 2.28343 R13 2.71004 -0.00072 0.00131 -0.00020 0.00112 2.71116 R14 2.05992 0.00013 0.00028 -0.00008 0.00020 2.06011 R15 2.06392 0.00015 -0.00045 -0.00029 -0.00074 2.06318 R16 2.06533 0.00005 0.00041 -0.00006 0.00035 2.06568 R17 2.06356 0.00011 -0.00007 -0.00001 -0.00009 2.06347 R18 2.06059 0.00016 -0.00058 0.00009 -0.00049 2.06011 R19 2.06776 0.00019 0.00058 -0.00038 0.00021 2.06797 R20 2.05314 -0.00038 0.00027 -0.00023 0.00004 2.05319 R21 2.52764 -0.00006 -0.00107 -0.00027 -0.00132 2.52632 R22 2.05217 -0.00031 0.00030 0.00011 0.00040 2.05258 A1 2.03255 0.00009 -0.00297 -0.00392 -0.00693 2.02562 A2 1.47811 0.00021 0.00076 0.00067 0.00137 1.47948 A3 1.91341 0.00004 -0.00040 -0.00185 -0.00223 1.91118 A4 2.22779 -0.00043 -0.00223 0.00040 -0.00179 2.22600 A5 1.81246 0.00003 0.00403 0.00166 0.00577 1.81823 A6 1.97669 0.00015 -0.00034 0.00186 0.00156 1.97826 A7 2.03689 0.00035 0.00374 0.00114 0.00490 2.04179 A8 1.48421 -0.00007 -0.00184 -0.00076 -0.00258 1.48163 A9 1.94492 -0.00029 0.00224 0.00299 0.00521 1.95014 A10 2.09316 0.00011 -0.00366 -0.00337 -0.00699 2.08617 A11 1.85879 0.00003 -0.00025 0.00092 0.00058 1.85937 A12 2.02838 -0.00018 0.00033 -0.00062 -0.00029 2.02810 A13 1.96260 -0.00049 -0.00319 -0.00197 -0.00514 1.95746 A14 2.16281 0.00039 0.00226 0.00159 0.00387 2.16667 A15 2.15775 0.00011 0.00089 0.00035 0.00126 2.15900 A16 2.00283 0.00073 0.00004 0.00087 0.00090 2.00373 A17 2.14023 0.00010 -0.00012 0.00168 0.00158 2.14182 A18 2.07715 0.00031 0.00083 -0.00064 0.00022 2.07737 A19 2.06256 -0.00036 -0.00157 -0.00129 -0.00284 2.05972 A20 2.16562 -0.00024 -0.00170 -0.00153 -0.00323 2.16240 A21 1.84169 -0.00003 -0.00080 -0.00013 -0.00093 1.84076 A22 1.92589 -0.00007 -0.00087 -0.00012 -0.00099 1.92490 A23 1.92512 0.00008 -0.00013 0.00032 0.00018 1.92530 A24 1.93619 -0.00012 0.00054 -0.00060 -0.00006 1.93613 A25 1.92994 0.00006 -0.00108 -0.00042 -0.00150 1.92844 A26 1.90461 0.00007 0.00221 0.00090 0.00312 1.90773 A27 1.82970 -0.00017 -0.00057 -0.00094 -0.00152 1.82818 A28 1.94820 -0.00001 -0.00147 -0.00197 -0.00344 1.94475 A29 1.94421 -0.00001 -0.00360 0.00130 -0.00231 1.94190 A30 1.91715 -0.00002 0.00142 0.00043 0.00184 1.91899 A31 1.89736 0.00011 0.00032 -0.00034 -0.00002 1.89734 A32 1.92440 0.00009 0.00378 0.00143 0.00520 1.92960 A33 2.29036 0.00009 -0.00145 0.00018 -0.00132 2.28904 A34 1.66014 -0.00016 -0.00028 -0.00044 -0.00074 1.65940 A35 2.33027 0.00005 0.00255 0.00011 0.00262 2.33289 A36 1.66055 0.00001 0.00158 0.00054 0.00207 1.66261 A37 2.28482 -0.00004 -0.00427 -0.00171 -0.00596 2.27887 A38 2.33671 0.00004 0.00283 0.00113 0.00398 2.34069 D1 -0.16173 0.00024 0.00378 -0.00354 0.00022 -0.16151 D2 -2.27579 0.00008 0.00810 0.00047 0.00858 -2.26722 D3 1.97841 0.00033 0.00822 0.00116 0.00941 1.98782 D4 2.10209 -0.00011 0.00080 -0.00384 -0.00307 2.09902 D5 -0.01197 -0.00027 0.00513 0.00017 0.00529 -0.00669 D6 -2.04095 -0.00003 0.00525 0.00086 0.00612 -2.03483 D7 -2.21199 0.00012 0.00069 -0.00172 -0.00105 -2.21303 D8 1.95713 -0.00005 0.00502 0.00229 0.00731 1.96445 D9 -0.07184 0.00020 0.00514 0.00297 0.00814 -0.06370 D10 1.43911 0.00042 0.01120 0.03034 0.04157 1.48068 D11 -1.61445 -0.00032 0.02106 0.03375 0.05485 -1.55959 D12 -0.38774 0.00034 0.01458 0.03272 0.04725 -0.34050 D13 2.84189 -0.00040 0.02443 0.03613 0.06053 2.90242 D14 -2.73910 0.00053 0.01197 0.02694 0.03890 -2.70021 D15 0.49053 -0.00021 0.02183 0.03034 0.05218 0.54271 D16 3.08678 0.00000 0.00493 -0.00230 0.00261 3.08939 D17 0.01357 0.00031 -0.00580 -0.00019 -0.00598 0.00758 D18 -1.10965 0.00015 0.00086 -0.00673 -0.00587 -1.11552 D19 2.10032 0.00046 -0.00987 -0.00462 -0.01446 2.08586 D20 1.18255 -0.00013 0.00505 -0.00066 0.00437 1.18692 D21 -1.89066 0.00018 -0.00567 0.00145 -0.00422 -1.89488 D22 -1.45077 0.00014 0.10405 0.08796 0.19204 -1.25872 D23 1.68229 0.00009 0.10652 0.08357 0.19013 1.87242 D24 0.29889 0.00036 0.10203 0.08566 0.18766 0.48655 D25 -2.85123 0.00031 0.10451 0.08127 0.18574 -2.66549 D26 2.64817 0.00024 0.09863 0.08241 0.18105 2.82922 D27 -0.50196 0.00019 0.10111 0.07802 0.17913 -0.32282 D28 0.01361 0.00031 -0.00582 -0.00019 -0.00600 0.00760 D29 -3.08193 0.00016 -0.00872 0.00060 -0.00811 -3.09004 D30 -2.04708 -0.00009 -0.00839 -0.00036 -0.00875 -2.05583 D31 1.14057 -0.00024 -0.01129 0.00043 -0.01086 1.12971 D32 1.95928 -0.00006 -0.00417 0.00271 -0.00148 1.95780 D33 -1.13626 -0.00021 -0.00707 0.00350 -0.00358 -1.13984 D34 3.08815 -0.00003 -0.01956 -0.00922 -0.02878 3.05937 D35 -0.04494 0.00002 -0.02204 -0.00485 -0.02688 -0.07182 D36 -3.09259 -0.00010 0.02000 0.00631 0.02630 -3.06629 D37 -0.99993 -0.00030 0.01971 0.00545 0.02516 -0.97477 D38 1.10579 -0.00020 0.02182 0.00671 0.02853 1.13432 D39 0.30128 -0.00057 0.04639 0.01214 0.05850 0.35977 D40 -2.92766 0.00019 0.03667 0.00879 0.04548 -2.88218 D41 3.01693 0.00011 -0.03325 -0.02059 -0.05384 2.96310 D42 -1.19167 -0.00002 -0.03267 -0.02166 -0.05433 -1.24600 D43 0.96794 0.00008 -0.03150 -0.02029 -0.05179 0.91615 D44 -0.01441 -0.00033 0.00614 0.00020 0.00635 -0.00805 D45 3.07889 -0.00018 0.00886 -0.00075 0.00814 3.08704 D46 -3.08508 -0.00001 -0.00469 0.00239 -0.00233 -3.08741 D47 0.00822 0.00014 -0.00197 0.00144 -0.00054 0.00768 Item Value Threshold Converged? Maximum Force 0.001492 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.400795 0.001800 NO RMS Displacement 0.108670 0.001200 NO Predicted change in Energy=-8.851331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246958 -0.792512 -0.358407 2 6 0 -0.200041 -1.424692 -0.674658 3 6 0 -1.364291 -0.457350 -0.789032 4 8 0 -1.725626 0.052053 0.413890 5 6 0 1.342496 0.735152 -0.422241 6 8 0 1.019654 1.535549 0.626966 7 6 0 -2.756149 1.058213 0.359572 8 1 0 -2.870320 1.413063 1.384026 9 1 0 -2.456310 1.871793 -0.303889 10 1 0 -3.691995 0.623756 -0.001448 11 6 0 0.972736 1.088660 1.989464 12 1 0 0.869682 2.002431 2.578311 13 1 0 0.118289 0.434754 2.164899 14 1 0 1.903660 0.589695 2.275742 15 6 0 1.202980 -1.666573 0.884278 16 1 0 1.935868 -1.830446 1.669454 17 6 0 0.006021 -2.196900 0.613599 18 1 0 -0.612756 -2.950443 1.092207 19 1 0 1.967342 -1.137421 -1.105636 20 1 0 -0.192312 -2.012621 -1.596381 21 8 0 -1.902618 -0.163366 -1.831336 22 8 0 1.617121 1.261928 -1.474462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.610426 0.000000 3 C 2.667657 1.517996 0.000000 4 O 3.185277 2.386027 1.355387 0.000000 5 C 1.531979 2.666095 2.980485 3.252555 0.000000 6 O 2.538207 3.456141 3.414658 3.127735 1.358564 7 C 4.468282 3.710545 2.356585 1.441279 4.185032 8 H 4.985239 4.406975 3.238634 2.025793 4.633571 9 H 4.562420 4.011862 2.617780 2.088195 3.966974 10 H 5.150388 4.104035 2.684639 2.089487 5.053274 11 C 3.021010 3.845763 3.946122 3.292134 2.465362 12 H 4.071653 4.844718 4.730767 3.901835 3.291331 13 H 3.024425 3.409100 3.423390 2.571481 2.877883 14 H 3.046390 4.145862 4.600939 4.114277 2.759560 15 C 1.519929 2.111222 3.294400 3.428072 2.737653 16 H 2.379942 3.197125 4.338271 4.304275 3.362971 17 C 2.111167 1.516039 2.621290 2.845395 3.384680 18 H 3.196793 2.370667 3.212379 3.273160 4.438488 19 H 1.093740 2.228411 3.415042 4.166752 2.089017 20 H 2.256711 1.093294 2.108131 3.264218 3.359241 21 O 3.533437 2.414046 1.209389 2.262470 3.650157 22 O 2.367135 3.340613 3.509209 4.025373 1.208339 6 7 8 9 10 6 O 0.000000 7 C 3.815237 0.000000 8 H 3.964851 1.090165 0.000000 9 H 3.614121 1.091786 1.797469 0.000000 10 H 4.840032 1.093113 1.793793 1.782130 0.000000 11 C 1.434682 4.069651 3.903957 4.198943 5.093092 12 H 2.012019 4.354423 3.970049 4.402995 5.418930 13 H 2.095101 3.451130 3.240160 3.845589 4.387146 14 H 2.096323 5.060142 4.925848 5.225668 6.041367 15 C 3.217671 4.834716 5.130856 5.227062 5.476395 16 H 3.640900 5.663494 5.805280 6.073869 6.363008 17 C 3.867662 4.276666 4.679608 4.843461 4.691451 18 H 4.796388 4.604369 4.921579 5.348059 4.842798 19 H 3.323371 5.411009 6.008857 5.409885 6.029020 20 H 4.359088 4.452981 5.271610 4.678129 4.662840 21 O 4.179621 2.649688 3.709465 2.604138 2.677671 22 O 2.201780 4.746648 5.322680 4.281940 5.546508 11 12 13 14 15 11 C 0.000000 12 H 1.091943 0.000000 13 H 1.090161 1.786928 0.000000 14 H 1.094322 1.776649 1.795506 0.000000 15 C 2.977542 4.054926 2.689260 2.741873 0.000000 16 H 3.090503 4.080897 2.946216 2.495136 1.086499 17 C 3.690860 4.715971 3.056916 3.758838 1.336871 18 H 4.430938 5.379321 3.625556 4.501743 2.233485 19 H 3.940091 4.963365 4.072730 3.797460 2.196363 20 H 4.881963 5.888678 4.498149 5.114537 2.867100 21 O 4.943050 5.641038 4.517932 5.650039 4.390778 22 O 3.527611 4.187121 4.021898 3.820737 3.783027 16 17 18 19 20 16 H 0.000000 17 C 2.230119 0.000000 18 H 2.843079 1.086176 0.000000 19 H 2.860489 2.815146 3.843757 0.000000 20 H 3.902310 2.226502 2.878331 2.381368 0.000000 21 O 5.456067 3.708891 4.240123 4.056109 2.529841 22 O 4.421379 4.349614 5.413337 2.452665 3.743205 21 22 21 O 0.000000 22 O 3.814103 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.182670 0.957208 -0.453643 2 6 0 0.321096 1.505546 -0.276199 3 6 0 1.440436 0.482850 -0.350238 4 8 0 1.480914 -0.310978 0.747611 5 6 0 -1.318671 -0.502909 -0.896954 6 8 0 -1.289616 -1.541724 -0.021903 7 6 0 2.454595 -1.372119 0.690944 8 1 0 2.304419 -1.953412 1.600892 9 1 0 2.292666 -1.987525 -0.196215 10 1 0 3.465905 -0.958094 0.663883 11 6 0 -1.555747 -1.412976 1.381989 12 1 0 -1.633077 -2.439711 1.745545 13 1 0 -0.744392 -0.896698 1.895418 14 1 0 -2.508340 -0.904751 1.560358 15 6 0 -1.406304 1.527395 0.937420 16 1 0 -2.300157 1.581673 1.552694 17 6 0 -0.159913 1.990156 1.077374 18 1 0 0.353585 2.558272 1.847660 19 1 0 -1.687612 1.524309 -1.240851 20 1 0 0.558661 2.280501 -1.009888 21 8 0 2.202675 0.377188 -1.283216 22 8 0 -1.351297 -0.756420 -2.077949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1441207 0.8558265 0.7776567 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 740.7452116189 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.52D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997508 -0.047546 0.048972 0.017864 Ang= -8.09 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=206216512. 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) = -611.697323525 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0090 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 -0.000134061 -0.001934316 -0.000065789 2 6 0.000063579 0.002411866 0.000852206 3 6 0.000053961 -0.000607884 0.001705442 4 8 0.000338899 0.000636303 -0.002047651 5 6 -0.003416602 0.001784739 0.001792097 6 8 0.002895317 -0.001249712 0.000139123 7 6 0.000124970 -0.001282593 0.000590560 8 1 0.000020707 0.000161133 -0.000012842 9 1 0.000055957 0.000352998 0.000056514 10 1 0.000072597 0.000099641 -0.000252855 11 6 0.000073391 0.000590076 -0.002077090 12 1 -0.000211671 -0.000018333 0.000240445 13 1 -0.000268280 -0.000436690 0.000124902 14 1 -0.000131959 -0.000188436 0.000291396 15 6 0.000447587 0.001640918 0.001059297 16 1 -0.000464268 -0.000326168 -0.000298138 17 6 -0.000545794 -0.001536965 -0.000691099 18 1 0.000418740 0.000183998 0.000035316 19 1 0.000382878 0.000167519 -0.000320380 20 1 0.000415131 -0.000390072 -0.000021704 21 8 -0.000569537 0.000104593 -0.000448812 22 8 0.000378457 -0.000162613 -0.000650937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416602 RMS 0.000979165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002320257 RMS 0.000475977 Search for a local minimum. Step number 13 out of a maximum of 117 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 DE= -1.48D-04 DEPred=-8.85D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 1.1801D+00 1.4749D+00 Trust test= 1.68D+00 RLast= 4.92D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00034 0.00600 0.00869 0.01058 0.01068 Eigenvalues --- 0.01217 0.01712 0.02043 0.03004 0.03572 Eigenvalues --- 0.03798 0.04759 0.05107 0.05840 0.07002 Eigenvalues --- 0.07506 0.08472 0.09816 0.10001 0.10123 Eigenvalues --- 0.10583 0.10754 0.12066 0.15690 0.15914 Eigenvalues --- 0.15994 0.16006 0.16041 0.16070 0.16249 Eigenvalues --- 0.17056 0.20794 0.23278 0.24625 0.25038 Eigenvalues --- 0.25377 0.25930 0.27029 0.28700 0.29922 Eigenvalues --- 0.30585 0.31559 0.32013 0.32179 0.33762 Eigenvalues --- 0.33975 0.34180 0.34260 0.34300 0.34640 Eigenvalues --- 0.36978 0.37901 0.38126 0.39468 0.41984 Eigenvalues --- 0.50017 0.51119 0.55814 1.01190 1.02698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.40562703D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02233 -3.02197 1.59921 0.61502 -0.21458 Iteration 1 RMS(Cart)= 0.10702725 RMS(Int)= 0.00644577 Iteration 2 RMS(Cart)= 0.00999195 RMS(Int)= 0.00005760 Iteration 3 RMS(Cart)= 0.00007905 RMS(Int)= 0.00003822 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04326 -0.00061 -0.00418 0.00169 -0.00252 3.04074 R2 2.89502 0.00028 0.00122 -0.00153 -0.00031 2.89471 R3 2.87225 -0.00010 0.00040 -0.00045 -0.00003 2.87221 R4 2.06687 0.00042 0.00062 0.00101 0.00164 2.06851 R5 2.86860 -0.00038 -0.00198 -0.00011 -0.00209 2.86650 R6 2.86490 0.00012 0.00039 0.00329 0.00367 2.86857 R7 2.06603 0.00023 0.00108 -0.00037 0.00071 2.06674 R8 2.56131 -0.00165 -0.00094 0.00165 0.00071 2.56202 R9 2.28541 0.00067 0.00032 -0.00063 -0.00031 2.28511 R10 2.72362 -0.00068 -0.00070 0.00075 0.00005 2.72367 R11 2.56731 -0.00232 -0.00270 0.00223 -0.00047 2.56684 R12 2.28343 0.00058 0.00029 0.00114 0.00143 2.28486 R13 2.71116 -0.00132 -0.00196 0.00093 -0.00103 2.71013 R14 2.06011 0.00004 0.00012 -0.00004 0.00008 2.06019 R15 2.06318 0.00024 0.00053 -0.00072 -0.00019 2.06299 R16 2.06568 -0.00002 -0.00027 0.00023 -0.00004 2.06565 R17 2.06347 0.00013 0.00030 -0.00028 0.00002 2.06349 R18 2.06011 0.00049 0.00064 0.00009 0.00073 2.06083 R19 2.06797 0.00005 -0.00011 0.00036 0.00025 2.06821 R20 2.05319 -0.00048 -0.00102 0.00092 -0.00011 2.05308 R21 2.52632 0.00020 0.00050 -0.00165 -0.00112 2.52520 R22 2.05258 -0.00035 -0.00080 0.00113 0.00033 2.05290 A1 2.02562 0.00021 0.00737 -0.00131 0.00609 2.03170 A2 1.47948 0.00023 0.00070 0.00180 0.00249 1.48198 A3 1.91118 -0.00002 -0.00086 -0.00026 -0.00114 1.91005 A4 2.22600 -0.00047 -0.00433 -0.00554 -0.00977 2.21623 A5 1.81823 -0.00010 -0.00236 0.00622 0.00387 1.82210 A6 1.97826 0.00027 0.00091 -0.00176 -0.00083 1.97743 A7 2.04179 0.00052 0.00375 0.01504 0.01886 2.06066 A8 1.48163 0.00005 0.00094 -0.00285 -0.00186 1.47977 A9 1.95014 -0.00038 -0.00322 0.00800 0.00469 1.95483 A10 2.08617 0.00003 0.00293 -0.01191 -0.00901 2.07716 A11 1.85937 0.00004 0.00026 -0.00009 -0.00006 1.85931 A12 2.02810 -0.00028 -0.00498 -0.00601 -0.01101 2.01709 A13 1.95746 -0.00019 -0.00160 -0.00868 -0.01031 1.94715 A14 2.16667 0.00032 0.00118 0.00600 0.00716 2.17383 A15 2.15900 -0.00014 0.00053 0.00270 0.00320 2.16220 A16 2.00373 0.00085 0.00299 0.00032 0.00331 2.00704 A17 2.14182 -0.00035 0.00292 0.00308 0.00600 2.14781 A18 2.07737 -0.00028 0.00071 -0.00149 -0.00079 2.07658 A19 2.05972 0.00071 -0.00299 -0.00094 -0.00394 2.05579 A20 2.16240 -0.00099 0.00256 -0.00225 0.00030 2.16270 A21 1.84076 0.00011 -0.00027 -0.00120 -0.00147 1.83929 A22 1.92490 0.00008 -0.00012 -0.00010 -0.00022 1.92468 A23 1.92530 0.00008 0.00096 -0.00052 0.00044 1.92574 A24 1.93613 -0.00028 -0.00181 -0.00070 -0.00251 1.93362 A25 1.92844 0.00013 0.00134 -0.00039 0.00095 1.92939 A26 1.90773 -0.00011 -0.00009 0.00274 0.00265 1.91038 A27 1.82818 0.00031 -0.00188 0.00179 -0.00009 1.82810 A28 1.94475 -0.00011 0.00116 -0.00356 -0.00239 1.94236 A29 1.94190 0.00047 0.00167 -0.00419 -0.00251 1.93939 A30 1.91899 -0.00019 -0.00114 0.00105 -0.00009 1.91890 A31 1.89734 -0.00008 0.00041 0.00059 0.00100 1.89834 A32 1.92960 -0.00037 -0.00036 0.00429 0.00393 1.93353 A33 2.28904 0.00045 0.00025 -0.00191 -0.00161 2.28743 A34 1.65940 -0.00016 -0.00072 -0.00076 -0.00145 1.65795 A35 2.33289 -0.00032 0.00000 0.00340 0.00344 2.33633 A36 1.66261 -0.00012 -0.00098 0.00189 0.00088 1.66349 A37 2.27887 0.00037 0.00039 -0.00765 -0.00724 2.27162 A38 2.34069 -0.00024 0.00051 0.00610 0.00664 2.34732 D1 -0.16151 0.00017 0.00829 -0.00132 0.00696 -0.15456 D2 -2.26722 0.00000 0.00371 0.01081 0.01451 -2.25270 D3 1.98782 0.00031 0.00903 0.01767 0.02673 2.01455 D4 2.09902 -0.00018 0.00591 -0.00705 -0.00114 2.09788 D5 -0.00669 -0.00035 0.00133 0.00508 0.00642 -0.00027 D6 -2.03483 -0.00004 0.00665 0.01195 0.01863 -2.01620 D7 -2.21303 0.00018 0.00708 -0.00830 -0.00122 -2.21426 D8 1.96445 0.00001 0.00250 0.00382 0.00633 1.97078 D9 -0.06370 0.00032 0.00782 0.01069 0.01855 -0.04515 D10 1.48068 0.00083 0.01169 0.08477 0.09640 1.57707 D11 -1.55959 -0.00021 0.00317 0.07713 0.08024 -1.47935 D12 -0.34050 0.00064 0.00688 0.08725 0.09413 -0.24636 D13 2.90242 -0.00040 -0.00163 0.07961 0.07798 2.98040 D14 -2.70021 0.00086 0.01315 0.08814 0.10134 -2.59887 D15 0.54271 -0.00018 0.00463 0.08050 0.08518 0.62789 D16 3.08939 -0.00011 -0.00675 0.00612 -0.00062 3.08877 D17 0.00758 0.00040 -0.00152 -0.00575 -0.00727 0.00031 D18 -1.11552 0.00021 0.00204 0.00413 0.00617 -1.10935 D19 2.08586 0.00071 0.00727 -0.00774 -0.00048 2.08538 D20 1.18692 -0.00019 -0.00616 0.00573 -0.00040 1.18653 D21 -1.89488 0.00032 -0.00093 -0.00615 -0.00705 -1.90193 D22 -1.25872 -0.00005 -0.01002 0.21062 0.20067 -1.05805 D23 1.87242 0.00002 -0.00197 0.21345 0.21156 2.08398 D24 0.48655 0.00039 -0.00446 0.20957 0.20506 0.69161 D25 -2.66549 0.00046 0.00360 0.21239 0.21595 -2.44954 D26 2.82922 0.00005 -0.00875 0.18895 0.18017 3.00939 D27 -0.32282 0.00012 -0.00069 0.19177 0.19106 -0.13176 D28 0.00760 0.00040 -0.00152 -0.00577 -0.00729 0.00031 D29 -3.09004 0.00033 -0.00027 -0.01346 -0.01373 -3.10377 D30 -2.05583 -0.00024 -0.00717 -0.01922 -0.02632 -2.08215 D31 1.12971 -0.00031 -0.00592 -0.02691 -0.03275 1.09696 D32 1.95780 -0.00003 -0.00516 0.00118 -0.00403 1.95377 D33 -1.13984 -0.00010 -0.00391 -0.00652 -0.01047 -1.15031 D34 3.05937 0.00023 0.01453 -0.02761 -0.01310 3.04628 D35 -0.07182 0.00016 0.00650 -0.03045 -0.02393 -0.09575 D36 -3.06629 -0.00008 -0.03572 0.01965 -0.01608 -3.08236 D37 -0.97477 -0.00031 -0.03810 0.01806 -0.02004 -0.99481 D38 1.13432 -0.00034 -0.03767 0.02108 -0.01658 1.11773 D39 0.35977 -0.00138 -0.04268 -0.01265 -0.05533 0.30445 D40 -2.88218 -0.00040 -0.03407 -0.00511 -0.03918 -2.92136 D41 2.96310 0.00030 0.02873 -0.04234 -0.01361 2.94949 D42 -1.24600 0.00019 0.02686 -0.04187 -0.01500 -1.26100 D43 0.91615 -0.00002 0.02849 -0.04198 -0.01349 0.90267 D44 -0.00805 -0.00042 0.00164 0.00611 0.00773 -0.00033 D45 3.08704 -0.00032 0.00036 0.01367 0.01403 3.10107 D46 -3.08741 0.00006 0.00700 -0.00594 0.00106 -3.08635 D47 0.00768 0.00017 0.00571 0.00162 0.00736 0.01504 Item Value Threshold Converged? Maximum Force 0.002320 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.459483 0.001800 NO RMS Displacement 0.110752 0.001200 NO Predicted change in Energy=-5.337883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218070 -0.753355 -0.346335 2 6 0 -0.199443 -1.430846 -0.693951 3 6 0 -1.411855 -0.527275 -0.814652 4 8 0 -1.658157 0.133425 0.343319 5 6 0 1.265918 0.777508 -0.371391 6 8 0 1.012819 1.544748 0.720533 7 6 0 -2.719826 1.105868 0.275691 8 1 0 -2.741716 1.578915 1.257676 9 1 0 -2.510519 1.840886 -0.503872 10 1 0 -3.672977 0.613704 0.065621 11 6 0 1.029617 1.050857 2.066839 12 1 0 0.988046 1.945489 2.691550 13 1 0 0.165058 0.416964 2.266860 14 1 0 1.960652 0.516128 2.279118 15 6 0 1.190884 -1.647254 0.882621 16 1 0 1.920626 -1.795111 1.673804 17 6 0 0.013760 -2.208945 0.591884 18 1 0 -0.596440 -2.980217 1.053346 19 1 0 1.960807 -1.061090 -1.089170 20 1 0 -0.157355 -2.019748 -1.614570 21 8 0 -2.080297 -0.406514 -1.815067 22 8 0 1.452713 1.340586 -1.424939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.609091 0.000000 3 C 2.680846 1.516888 0.000000 4 O 3.087828 2.377124 1.355760 0.000000 5 C 1.531815 2.669860 3.011545 3.078290 0.000000 6 O 2.541971 3.510627 3.539649 3.044378 1.358314 7 C 4.398938 3.705058 2.359406 1.441306 4.051258 8 H 4.867468 4.396665 3.240233 2.024745 4.399687 9 H 4.545029 4.010166 2.629037 2.087985 3.925532 10 H 5.095184 4.101533 2.681303 2.089805 4.960896 11 C 3.018958 3.910422 4.093199 3.322098 2.464858 12 H 4.070063 4.926599 4.916049 3.974941 3.289833 13 H 3.050782 3.509083 3.588030 2.665430 2.881363 14 H 3.009322 4.158829 4.694029 4.121839 2.752485 15 C 1.519911 2.113154 3.302928 3.402748 2.730869 16 H 2.379034 3.199007 4.348016 4.277514 3.351094 17 C 2.109351 1.517981 2.615097 2.888561 3.378564 18 H 3.195383 2.368798 3.189238 3.365433 4.429305 19 H 1.094606 2.227015 3.425663 4.071338 2.092492 20 H 2.259196 1.093671 2.107395 3.274430 3.375772 21 O 3.627216 2.417389 1.209227 2.264590 3.831874 22 O 2.367073 3.308292 3.473774 3.776439 1.209096 6 7 8 9 10 6 O 0.000000 7 C 3.784593 0.000000 8 H 3.792918 1.090204 0.000000 9 H 3.741762 1.091687 1.795865 0.000000 10 H 4.822078 1.093093 1.794401 1.783705 0.000000 11 C 1.434137 4.155667 3.893141 4.445815 5.129364 12 H 2.011495 4.504404 4.012668 4.739370 5.513102 13 H 2.093256 3.572380 3.289061 4.106486 4.428846 14 H 2.094191 5.125270 4.927995 5.430598 6.053666 15 C 3.201072 4.820965 5.100410 5.271610 5.425547 16 H 3.589916 5.648380 5.770152 6.131704 6.298971 17 C 3.886500 4.308185 4.731153 4.896305 4.672936 18 H 4.814124 4.670075 5.042781 5.415871 4.832902 19 H 3.311209 5.335437 5.881415 5.362537 5.989825 20 H 4.419010 4.461931 5.280066 4.655698 4.702947 21 O 4.450175 2.658490 3.717681 2.637257 2.667294 22 O 2.199600 4.511909 4.984623 4.099497 5.387284 11 12 13 14 15 11 C 0.000000 12 H 1.091951 0.000000 13 H 1.090546 1.787193 0.000000 14 H 1.094452 1.777396 1.798372 0.000000 15 C 2.950964 4.027551 2.688761 2.687559 0.000000 16 H 3.007975 3.987180 2.885656 2.389526 1.086442 17 C 3.719378 4.755749 3.118306 3.750089 1.336280 18 H 4.463271 5.427420 3.686914 4.501740 2.236171 19 H 3.909966 4.927436 4.083173 3.719272 2.196436 20 H 4.938653 5.964706 4.594237 5.106606 2.862247 21 O 5.183116 5.937697 4.730948 5.826053 4.417871 22 O 3.529231 4.186563 4.017526 3.828547 3.784254 16 17 18 19 20 16 H 0.000000 17 C 2.231131 0.000000 18 H 2.850450 1.086348 0.000000 19 H 2.859095 2.816826 3.848758 0.000000 20 H 3.896391 2.221151 2.869333 2.383628 0.000000 21 O 5.487058 3.664321 4.129597 4.157634 2.518021 22 O 4.433255 4.328664 5.386118 2.477690 3.730968 21 22 21 O 0.000000 22 O 3.960646 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.054249 1.018325 -0.541362 2 6 0 0.459957 1.483890 -0.259221 3 6 0 1.540152 0.419348 -0.229512 4 8 0 1.309925 -0.497149 0.742658 5 6 0 -1.250752 -0.440611 -0.964858 6 8 0 -1.463446 -1.447363 -0.078163 7 6 0 2.223982 -1.611432 0.757960 8 1 0 1.862994 -2.270799 1.547561 9 1 0 2.214816 -2.121550 -0.207170 10 1 0 3.237980 -1.267988 0.978652 11 6 0 -1.882574 -1.243814 1.278174 12 1 0 -2.148504 -2.239445 1.639224 13 1 0 -1.075229 -0.831609 1.884452 14 1 0 -2.769159 -0.603823 1.325115 15 6 0 -1.350704 1.622653 0.821367 16 1 0 -2.285205 1.735862 1.363812 17 6 0 -0.092680 2.008814 1.053529 18 1 0 0.402765 2.545984 1.857354 19 1 0 -1.465609 1.600622 -1.371951 20 1 0 0.793436 2.245858 -0.969371 21 8 0 2.490885 0.386005 -0.975987 22 8 0 -1.128249 -0.733512 -2.131526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1598870 0.8579335 0.7587282 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 740.3021376580 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 6.81D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998220 -0.003171 0.044727 0.039330 Ang= -6.84 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=206216512. 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) = -611.697753471 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0090 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 0.000594141 -0.002352571 0.000689969 2 6 0.000994101 0.001592218 -0.000371489 3 6 0.000866835 0.000158949 0.003419844 4 8 -0.000423641 0.000828931 -0.003045488 5 6 -0.004443425 0.003077686 0.001836222 6 8 0.003680323 -0.001881452 -0.000225601 7 6 0.000295343 -0.001611196 0.001293575 8 1 -0.000064746 0.000239994 -0.000172848 9 1 -0.000038811 0.000303821 -0.000226157 10 1 0.000055211 0.000182083 -0.000336757 11 6 0.000393487 0.001346460 -0.002950246 12 1 -0.000232735 -0.000079892 0.000374795 13 1 -0.000126150 -0.000807595 0.000157433 14 1 -0.000698771 0.000003324 0.000913066 15 6 0.000566998 0.001698060 0.000946479 16 1 -0.000767564 -0.000988891 -0.000388974 17 6 -0.001596649 -0.001415973 -0.000604703 18 1 0.000984335 -0.000133606 0.000147693 19 1 0.000117323 0.000467833 -0.000358533 20 1 0.000378016 -0.000116518 0.000102328 21 8 -0.000375282 0.000386857 -0.000411672 22 8 -0.000158338 -0.000898524 -0.000788937 ------------------------------------------------------------------- Cartesian Forces: Max 0.004443425 RMS 0.001315312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002758088 RMS 0.000666414 Search for a local minimum. Step number 14 out of a maximum of 117 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 DE= -4.30D-04 DEPred=-5.34D-05 R= 8.05D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 1.9846D+00 1.6520D+00 Trust test= 8.05D+00 RLast= 5.51D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00021 0.00274 0.00735 0.01055 0.01083 Eigenvalues --- 0.01194 0.01716 0.01837 0.02465 0.03494 Eigenvalues --- 0.03947 0.04716 0.05221 0.05956 0.07055 Eigenvalues --- 0.07796 0.08309 0.09562 0.10023 0.10167 Eigenvalues --- 0.10556 0.10728 0.13671 0.15163 0.15930 Eigenvalues --- 0.15990 0.16005 0.16043 0.16051 0.16442 Eigenvalues --- 0.17067 0.20919 0.23270 0.24727 0.25047 Eigenvalues --- 0.25724 0.25971 0.27056 0.29444 0.30146 Eigenvalues --- 0.30968 0.31978 0.32165 0.32389 0.33745 Eigenvalues --- 0.34044 0.34192 0.34244 0.34309 0.35065 Eigenvalues --- 0.37044 0.37738 0.37954 0.39360 0.45337 Eigenvalues --- 0.48292 0.50867 0.52075 1.01009 1.02332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.61452568D-04. DidBck=F Rises=F En-DIIS coefs: 0.94219 0.00000 0.00000 0.00000 0.05781 Iteration 1 RMS(Cart)= 0.12507805 RMS(Int)= 0.20683669 Iteration 2 RMS(Cart)= 0.15423871 RMS(Int)= 0.14549501 Iteration 3 RMS(Cart)= 0.16119597 RMS(Int)= 0.09331392 Iteration 4 RMS(Cart)= 0.10437032 RMS(Int)= 0.04655305 Iteration 5 RMS(Cart)= 0.10236953 RMS(Int)= 0.00693310 Iteration 6 RMS(Cart)= 0.00940889 RMS(Int)= 0.00093279 Iteration 7 RMS(Cart)= 0.00006766 RMS(Int)= 0.00093232 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04074 -0.00146 -0.00028 -0.02713 -0.02813 3.01261 R2 2.89471 0.00072 0.00020 0.00357 0.00377 2.89848 R3 2.87221 0.00028 0.00008 0.00242 0.00320 2.87541 R4 2.06851 0.00019 -0.00014 0.00949 0.00935 2.07786 R5 2.86650 0.00000 0.00008 -0.01036 -0.01028 2.85622 R6 2.86857 0.00015 -0.00039 0.01981 0.01885 2.88742 R7 2.06674 -0.00001 0.00006 0.00444 0.00450 2.07124 R8 2.56202 -0.00211 -0.00022 -0.00216 -0.00239 2.55963 R9 2.28511 0.00059 0.00009 -0.00097 -0.00089 2.28422 R10 2.72367 -0.00081 -0.00013 -0.00286 -0.00298 2.72069 R11 2.56684 -0.00276 -0.00020 -0.01003 -0.01023 2.55661 R12 2.28486 0.00024 -0.00011 0.00703 0.00692 2.29178 R13 2.71013 -0.00158 -0.00013 -0.01236 -0.01248 2.69764 R14 2.06019 -0.00005 -0.00002 0.00013 0.00011 2.06030 R15 2.06299 0.00036 0.00011 0.00091 0.00102 2.06401 R16 2.06565 -0.00007 -0.00005 -0.00021 -0.00025 2.06539 R17 2.06349 0.00016 0.00002 0.00068 0.00070 2.06419 R18 2.06083 0.00060 0.00003 0.00759 0.00762 2.06846 R19 2.06821 -0.00042 -0.00003 -0.00136 -0.00139 2.06682 R20 2.05308 -0.00067 -0.00004 -0.00314 -0.00319 2.04989 R21 2.52520 0.00038 0.00022 -0.00490 -0.00396 2.52124 R22 2.05290 -0.00040 -0.00009 0.00003 -0.00006 2.05285 A1 2.03170 -0.00062 0.00070 0.00802 0.00915 2.04086 A2 1.48198 0.00020 -0.00026 0.01415 0.01331 1.49528 A3 1.91005 0.00002 0.00030 -0.00867 -0.00823 1.90181 A4 2.21623 0.00068 0.00045 -0.01882 -0.01810 2.19813 A5 1.82210 -0.00041 -0.00092 0.01013 0.00894 1.83104 A6 1.97743 0.00013 0.00000 -0.00475 -0.00476 1.97266 A7 2.06066 -0.00017 -0.00136 0.08648 0.08484 2.14550 A8 1.47977 0.00046 0.00041 -0.00568 -0.00425 1.47552 A9 1.95483 -0.00038 -0.00101 0.02605 0.02263 1.97746 A10 2.07716 0.00017 0.00143 -0.05007 -0.04884 2.02831 A11 1.85931 0.00034 -0.00003 0.00726 0.00045 1.85976 A12 2.01709 -0.00052 0.00036 -0.06001 -0.06048 1.95661 A13 1.94715 0.00144 0.00106 -0.04258 -0.04194 1.90521 A14 2.17383 -0.00040 -0.00073 0.03226 0.03110 2.20494 A15 2.16220 -0.00104 -0.00032 0.01030 0.00958 2.17178 A16 2.00704 0.00058 -0.00015 0.01881 0.01867 2.02571 A17 2.14781 0.00110 -0.00043 0.04595 0.04350 2.19131 A18 2.07658 -0.00181 0.00002 -0.01805 -0.02006 2.05652 A19 2.05579 0.00077 0.00048 -0.01939 -0.02094 2.03485 A20 2.16270 0.00061 0.00042 0.01381 0.01423 2.17694 A21 1.83929 0.00040 0.00020 -0.00361 -0.00344 1.83585 A22 1.92468 -0.00002 0.00010 -0.00261 -0.00254 1.92214 A23 1.92574 0.00014 -0.00001 0.00359 0.00357 1.92931 A24 1.93362 -0.00027 0.00006 -0.01386 -0.01385 1.91977 A25 1.92939 0.00009 0.00015 0.00776 0.00790 1.93729 A26 1.91038 -0.00032 -0.00047 0.00824 0.00777 1.91815 A27 1.82810 0.00037 0.00014 0.00197 0.00209 1.83019 A28 1.94236 -0.00016 0.00054 -0.01394 -0.01341 1.92895 A29 1.93939 0.00149 0.00046 0.00344 0.00389 1.94328 A30 1.91890 -0.00024 -0.00026 -0.00360 -0.00388 1.91502 A31 1.89834 -0.00048 -0.00006 0.00143 0.00136 1.89970 A32 1.93353 -0.00092 -0.00079 0.01035 0.00956 1.94310 A33 2.28743 0.00108 0.00023 0.00299 0.00305 2.29048 A34 1.65795 -0.00022 0.00012 -0.00931 -0.00891 1.64904 A35 2.33633 -0.00088 -0.00048 0.00564 0.00498 2.34130 A36 1.66349 -0.00044 -0.00031 0.00084 -0.00033 1.66316 A37 2.27162 0.00102 0.00105 -0.02692 -0.02558 2.24605 A38 2.34732 -0.00058 -0.00075 0.02695 0.02652 2.37384 D1 -0.15456 -0.00056 -0.00031 -0.01823 -0.01905 -0.17361 D2 -2.25270 -0.00098 -0.00189 0.02492 0.02267 -2.23004 D3 2.01455 -0.00057 -0.00235 0.08978 0.08832 2.10287 D4 2.09788 0.00016 0.00027 -0.02959 -0.02959 2.06829 D5 -0.00027 -0.00026 -0.00131 0.01356 0.01213 0.01185 D6 -2.01620 0.00015 -0.00177 0.07842 0.07778 -1.93842 D7 -2.21426 0.00037 0.00019 -0.03020 -0.03055 -2.24481 D8 1.97078 -0.00005 -0.00138 0.01295 0.01117 1.98195 D9 -0.04515 0.00036 -0.00184 0.07781 0.07682 0.03167 D10 1.57707 0.00109 -0.00912 0.61740 0.60796 2.18503 D11 -1.47935 0.00028 -0.01018 0.49809 0.48762 -0.99173 D12 -0.24636 0.00089 -0.00971 0.60310 0.59361 0.34724 D13 2.98040 0.00008 -0.01077 0.48379 0.47326 -2.82952 D14 -2.59887 0.00045 -0.00900 0.61859 0.60964 -1.98923 D15 0.62789 -0.00036 -0.01006 0.49928 0.48930 1.11719 D16 3.08877 -0.00010 -0.00036 -0.02759 -0.02788 3.06088 D17 0.00031 0.00030 0.00148 -0.01539 -0.01386 -0.01356 D18 -1.10935 -0.00053 0.00049 -0.01178 -0.01137 -1.12072 D19 2.08538 -0.00013 0.00233 0.00042 0.00265 2.08802 D20 1.18653 -0.00021 -0.00058 -0.02390 -0.02427 1.16225 D21 -1.90193 0.00019 0.00126 -0.01169 -0.01026 -1.91219 D22 -1.05805 -0.00020 -0.03113 1.02336 0.99382 -0.06423 D23 2.08398 -0.00024 -0.03116 1.07496 1.04557 3.12956 D24 0.69161 0.00040 -0.03061 1.04084 1.00870 1.70030 D25 -2.44954 0.00036 -0.03064 1.09244 1.06045 -1.38909 D26 3.00939 0.00016 -0.02873 0.91436 0.88531 -2.38848 D27 -0.13176 0.00011 -0.02876 0.96596 0.93707 0.80531 D28 0.00031 0.00030 0.00149 -0.01542 -0.01385 -0.01354 D29 -3.10377 0.00030 0.00175 -0.03810 -0.03586 -3.13963 D30 -2.08215 0.00019 0.00252 -0.10224 -0.09851 -2.18066 D31 1.09696 0.00020 0.00278 -0.12492 -0.12052 0.97643 D32 1.95377 0.00004 0.00059 0.00519 0.00418 1.95795 D33 -1.15031 0.00005 0.00085 -0.01749 -0.01783 -1.16814 D34 3.04628 0.00056 0.00429 -0.01402 -0.01003 3.03624 D35 -0.09575 0.00060 0.00432 -0.06520 -0.06058 -0.15633 D36 -3.08236 0.00005 -0.00344 -0.09178 -0.09524 3.10558 D37 -0.99481 -0.00004 -0.00321 -0.11173 -0.11492 -1.10973 D38 1.11773 -0.00036 -0.00373 -0.10078 -0.10451 1.01322 D39 0.30445 -0.00125 -0.00472 -0.42045 -0.42516 -0.12071 D40 -2.92136 -0.00057 -0.00369 -0.30246 -0.30616 3.05566 D41 2.94949 0.00067 0.00747 0.03856 0.04602 2.99551 D42 -1.26100 0.00052 0.00753 0.02828 0.03583 -1.22517 D43 0.90267 0.00029 0.00723 0.03405 0.04127 0.94393 D44 -0.00033 -0.00031 -0.00157 0.01633 0.01449 0.01416 D45 3.10107 -0.00027 -0.00178 0.03865 0.03726 3.13833 D46 -3.08635 0.00000 0.00030 0.02924 0.02930 -3.05705 D47 0.01504 0.00005 0.00009 0.05157 0.05208 0.06712 Item Value Threshold Converged? Maximum Force 0.002758 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 2.029339 0.001800 NO RMS Displacement 0.568302 0.001200 NO Predicted change in Energy=-1.425817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053836 -0.577690 -0.210379 2 6 0 -0.228024 -1.370890 -0.729180 3 6 0 -1.610043 -0.760457 -0.772424 4 8 0 -1.563721 0.483064 -0.237470 5 6 0 0.887549 0.927329 0.034242 6 8 0 1.167225 1.572026 1.190304 7 6 0 -2.775589 1.255312 -0.325925 8 1 0 -2.554353 2.193349 0.183796 9 1 0 -3.022961 1.448091 -1.372157 10 1 0 -3.601311 0.730265 0.160970 11 6 0 1.530217 0.929733 2.412409 12 1 0 1.828260 1.742639 3.078383 13 1 0 0.671673 0.400101 2.837258 14 1 0 2.381939 0.258231 2.271458 15 6 0 1.141866 -1.652665 0.862912 16 1 0 1.880758 -1.831720 1.636650 17 6 0 0.059116 -2.308963 0.442237 18 1 0 -0.481975 -3.200346 0.746779 19 1 0 1.851228 -0.655529 -0.963459 20 1 0 -0.072397 -1.860476 -1.697383 21 8 0 -2.619030 -1.299234 -1.163268 22 8 0 0.506125 1.612552 -0.890835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.594204 0.000000 3 C 2.728653 1.511447 0.000000 4 O 2.824454 2.337308 1.354498 0.000000 5 C 1.533810 2.666294 3.120464 2.505978 0.000000 6 O 2.568278 3.780462 4.123832 3.268401 1.352898 7 C 4.247087 3.680983 2.370903 1.439727 3.695385 8 H 4.566515 4.353059 3.245157 2.020863 3.670403 9 H 4.698276 4.021411 2.689554 2.085227 4.188227 10 H 4.849643 4.072626 2.656807 2.090845 4.494970 11 C 3.062397 4.272453 4.781331 4.098027 2.463474 12 H 4.098733 5.331032 5.737258 4.907846 3.288839 13 H 3.223385 4.082320 4.425259 3.802344 2.860326 14 H 2.936348 4.297647 5.122388 4.681187 2.772369 15 C 1.521602 2.119139 3.323155 3.618339 2.721716 16 H 2.380736 3.202573 4.374578 4.553569 3.341635 17 C 2.100638 1.527956 2.580574 3.300154 3.365463 18 H 3.186407 2.364287 3.087648 3.963134 4.406926 19 H 1.099556 2.211316 3.468126 3.672238 2.104643 20 H 2.263873 1.096053 2.104744 3.138084 3.419339 21 O 3.862456 2.431147 1.208758 2.268781 4.322928 22 O 2.358001 3.076692 3.181723 2.446813 1.212759 6 7 8 9 10 6 O 0.000000 7 C 4.236158 0.000000 8 H 3.905027 1.090263 0.000000 9 H 4.913169 1.092227 1.787734 0.000000 10 H 4.950457 1.092958 1.799237 1.788922 0.000000 11 C 1.427531 5.113163 4.821530 5.943321 5.607258 12 H 2.007715 5.746497 5.271534 6.590024 6.246314 13 H 2.081210 4.756125 4.545749 5.698050 5.052713 14 H 2.090570 5.860091 5.698244 6.626058 6.362095 15 C 3.241367 5.021565 5.377271 5.652964 5.354325 16 H 3.506258 5.921405 6.162968 6.622427 6.228521 17 C 4.104824 4.618406 5.212276 5.187165 4.765998 18 H 5.068738 5.124865 5.805483 5.705652 5.052042 19 H 3.173099 5.046306 5.370423 5.324469 5.737155 20 H 4.653759 4.346985 5.111989 4.445021 4.755907 21 O 5.302751 2.692835 3.743915 2.784706 2.614833 22 O 2.183995 3.349088 3.295251 3.565553 4.330791 11 12 13 14 15 11 C 0.000000 12 H 1.092322 0.000000 13 H 1.094579 1.788363 0.000000 14 H 1.093714 1.777963 1.807005 0.000000 15 C 3.036534 4.111878 2.886689 2.678304 0.000000 16 H 2.889689 3.854529 2.807912 2.240996 1.084755 17 C 4.066308 5.147292 3.667475 3.915615 1.334182 18 H 4.886797 5.933520 4.320211 4.742194 2.246255 19 H 3.743339 4.699811 4.117178 3.403131 2.198432 20 H 5.219581 6.277171 5.121212 5.124880 2.841255 21 O 5.913545 6.857331 5.451667 6.263604 4.286567 22 O 3.525114 4.185649 3.923789 3.918286 3.760510 16 17 18 19 20 16 H 0.000000 17 C 2.229969 0.000000 18 H 2.871849 1.086319 0.000000 19 H 2.853921 2.814514 3.852900 0.000000 20 H 3.864120 2.190072 2.817256 2.385556 0.000000 21 O 5.326460 3.281717 3.439405 4.520784 2.661881 22 O 4.487851 4.165955 5.179006 2.637948 3.612081 21 22 21 O 0.000000 22 O 4.280107 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.807767 0.860474 -0.803411 2 6 0 0.706541 1.288406 -0.548006 3 6 0 1.749708 0.336381 -0.009561 4 8 0 1.163052 -0.850529 0.276351 5 6 0 -1.133413 -0.635022 -0.703309 6 8 0 -2.083157 -1.181923 0.089925 7 6 0 2.048134 -1.914070 0.674251 8 1 0 1.396905 -2.760318 0.894335 9 1 0 2.724579 -2.166600 -0.145267 10 1 0 2.624462 -1.623590 1.556308 11 6 0 -2.839788 -0.465032 1.065333 12 1 0 -3.603441 -1.170139 1.401228 13 1 0 -2.204402 -0.178841 1.909420 14 1 0 -3.332738 0.406374 0.625034 15 6 0 -1.160896 1.922423 0.227528 16 1 0 -2.120283 2.290394 0.575187 17 6 0 0.106454 2.270698 0.456807 18 1 0 0.616917 2.989135 1.091916 19 1 0 -1.091387 1.143881 -1.827258 20 1 0 1.162557 1.800242 -1.403229 21 8 0 2.913426 0.590677 0.195839 22 8 0 -0.516696 -1.397736 -1.416548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3202104 0.8372367 0.6256473 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 737.0259074388 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989806 0.097351 0.083716 0.061635 Ang= 16.38 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=206216512. 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) = -611.684726641 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0089 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 0.002564890 0.000567942 0.001486318 2 6 0.002462372 -0.008021916 0.001520120 3 6 0.003857474 0.017499277 0.014468231 4 8 -0.023187022 -0.010628667 -0.001350988 5 6 -0.005138288 0.011924214 -0.017566858 6 8 0.001183955 -0.002707428 0.002784823 7 6 0.001946507 -0.001064675 0.003628844 8 1 -0.000091953 -0.000091262 -0.000044329 9 1 -0.000451448 -0.000917038 -0.000493066 10 1 -0.000620163 0.000397598 -0.000587200 11 6 0.000526777 0.000726068 -0.003179994 12 1 -0.000574620 -0.000865369 0.000776548 13 1 0.001892400 -0.002031870 0.000885260 14 1 -0.000542373 -0.000798599 0.002170359 15 6 0.000724151 0.002603585 0.000638829 16 1 -0.001262669 -0.001872423 0.000311084 17 6 -0.007860465 -0.002298579 -0.001494061 18 1 0.002963442 -0.001049234 0.000681442 19 1 0.000439200 0.001696117 0.001248622 20 1 0.001867551 0.000835550 -0.000864412 21 8 0.001858360 -0.003543987 -0.005293657 22 8 0.017441922 -0.000359303 0.000274087 ------------------------------------------------------------------- Cartesian Forces: Max 0.023187022 RMS 0.005846487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038466149 RMS 0.008103296 Search for a local minimum. Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 DE= 1.30D-02 DEPred=-1.43D-03 R=-9.14D+00 Trust test=-9.14D+00 RLast= 2.84D+00 DXMaxT set to 8.26D-01 ITU= -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77917. Iteration 1 RMS(Cart)= 0.14882119 RMS(Int)= 0.14746378 Iteration 2 RMS(Cart)= 0.15900360 RMS(Int)= 0.08981807 Iteration 3 RMS(Cart)= 0.11446435 RMS(Int)= 0.04226692 Iteration 4 RMS(Cart)= 0.09087630 RMS(Int)= 0.00584651 Iteration 5 RMS(Cart)= 0.00740313 RMS(Int)= 0.00016200 Iteration 6 RMS(Cart)= 0.00004535 RMS(Int)= 0.00016064 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01261 0.01750 0.02192 0.00000 0.02205 3.03466 R2 2.89848 0.00196 -0.00294 0.00000 -0.00294 2.89554 R3 2.87541 0.00414 -0.00249 0.00000 -0.00261 2.87280 R4 2.07786 -0.00066 -0.00729 0.00000 -0.00729 2.07057 R5 2.85622 0.01563 0.00801 0.00000 0.00801 2.86423 R6 2.88742 -0.00398 -0.01469 0.00000 -0.01459 2.87283 R7 2.07124 0.00066 -0.00351 0.00000 -0.00351 2.06773 R8 2.55963 -0.01161 0.00186 0.00000 0.00186 2.56149 R9 2.28422 0.00174 0.00069 0.00000 0.00069 2.28491 R10 2.72069 -0.00171 0.00232 0.00000 0.00232 2.72301 R11 2.55661 0.00075 0.00797 0.00000 0.00797 2.56458 R12 2.29178 -0.00590 -0.00539 0.00000 -0.00539 2.28639 R13 2.69764 0.00222 0.00973 0.00000 0.00973 2.70737 R14 2.06030 -0.00012 -0.00009 0.00000 -0.00009 2.06021 R15 2.06401 0.00041 -0.00080 0.00000 -0.00080 2.06321 R16 2.06539 0.00002 0.00020 0.00000 0.00020 2.06559 R17 2.06419 -0.00033 -0.00055 0.00000 -0.00055 2.06364 R18 2.06846 -0.00016 -0.00594 0.00000 -0.00594 2.06252 R19 2.06682 -0.00021 0.00109 0.00000 0.00109 2.06791 R20 2.04989 -0.00033 0.00248 0.00000 0.00248 2.05237 R21 2.52124 -0.00245 0.00309 0.00000 0.00296 2.52420 R22 2.05285 -0.00042 0.00004 0.00000 0.00004 2.05289 A1 2.04086 0.01450 -0.00713 0.00000 -0.00721 2.03365 A2 1.49528 -0.00937 -0.01037 0.00000 -0.01026 1.48502 A3 1.90181 0.00264 0.00641 0.00000 0.00639 1.90820 A4 2.19813 0.00188 0.01410 0.00000 0.01406 2.21219 A5 1.83104 -0.01100 -0.00696 0.00000 -0.00692 1.82412 A6 1.97266 0.00429 0.00371 0.00000 0.00371 1.97637 A7 2.14550 0.02101 -0.06611 0.00000 -0.06608 2.07942 A8 1.47552 0.00242 0.00331 0.00000 0.00313 1.47865 A9 1.97746 -0.00991 -0.01763 0.00000 -0.01723 1.96023 A10 2.02831 -0.01275 0.03806 0.00000 0.03812 2.06643 A11 1.85976 -0.00255 -0.00035 0.00000 0.00082 1.86058 A12 1.95661 0.00122 0.04712 0.00000 0.04728 2.00389 A13 1.90521 0.03847 0.03268 0.00000 0.03275 1.93796 A14 2.20494 -0.02502 -0.02423 0.00000 -0.02416 2.18077 A15 2.17178 -0.01368 -0.00747 0.00000 -0.00740 2.16439 A16 2.02571 0.00030 -0.01455 0.00000 -0.01455 2.01117 A17 2.19131 -0.01582 -0.03389 0.00000 -0.03355 2.15777 A18 2.05652 0.00862 0.01563 0.00000 0.01597 2.07249 A19 2.03485 0.00698 0.01631 0.00000 0.01666 2.05151 A20 2.17694 -0.00513 -0.01109 0.00000 -0.01109 2.16585 A21 1.83585 0.00032 0.00268 0.00000 0.00268 1.83854 A22 1.92214 -0.00080 0.00198 0.00000 0.00198 1.92412 A23 1.92931 0.00113 -0.00278 0.00000 -0.00278 1.92653 A24 1.91977 0.00049 0.01079 0.00000 0.01079 1.93057 A25 1.93729 -0.00010 -0.00616 0.00000 -0.00615 1.93114 A26 1.91815 -0.00098 -0.00605 0.00000 -0.00605 1.91210 A27 1.83019 0.00101 -0.00163 0.00000 -0.00163 1.82856 A28 1.92895 0.00244 0.01045 0.00000 0.01045 1.93940 A29 1.94328 0.00243 -0.00303 0.00000 -0.00303 1.94025 A30 1.91502 -0.00121 0.00302 0.00000 0.00303 1.91804 A31 1.89970 -0.00108 -0.00106 0.00000 -0.00106 1.89864 A32 1.94310 -0.00341 -0.00745 0.00000 -0.00745 1.93564 A33 2.29048 -0.00144 -0.00238 0.00000 -0.00235 2.28814 A34 1.64904 0.00727 0.00694 0.00000 0.00690 1.65594 A35 2.34130 -0.00627 -0.00388 0.00000 -0.00384 2.33746 A36 1.66316 -0.00024 0.00025 0.00000 0.00040 1.66357 A37 2.24605 0.00286 0.01993 0.00000 0.01988 2.26593 A38 2.37384 -0.00270 -0.02066 0.00000 -0.02072 2.35312 D1 -0.17361 -0.01258 0.01484 0.00000 0.01496 -0.15865 D2 -2.23004 -0.00366 -0.01766 0.00000 -0.01761 -2.24764 D3 2.10287 -0.00534 -0.06882 0.00000 -0.06899 2.03388 D4 2.06829 -0.01146 0.02306 0.00000 0.02314 2.09142 D5 0.01185 -0.00254 -0.00945 0.00000 -0.00943 0.00243 D6 -1.93842 -0.00422 -0.06060 0.00000 -0.06081 -1.99923 D7 -2.24481 -0.00994 0.02380 0.00000 0.02393 -2.22088 D8 1.98195 -0.00103 -0.00870 0.00000 -0.00864 1.97331 D9 0.03167 -0.00270 -0.05986 0.00000 -0.06002 -0.02835 D10 2.18503 -0.00244 -0.47371 0.00000 -0.47366 1.71138 D11 -0.99173 -0.01021 -0.37994 0.00000 -0.37988 -1.37162 D12 0.34724 -0.00330 -0.46252 0.00000 -0.46257 -0.11532 D13 -2.82952 -0.01107 -0.36875 0.00000 -0.36879 3.08487 D14 -1.98923 0.00158 -0.47501 0.00000 -0.47503 -2.46426 D15 1.11719 -0.00619 -0.38125 0.00000 -0.38125 0.73594 D16 3.06088 -0.00360 0.02172 0.00000 0.02171 3.08260 D17 -0.01356 0.00290 0.01080 0.00000 0.01080 -0.00276 D18 -1.12072 0.00814 0.00886 0.00000 0.00887 -1.11185 D19 2.08802 0.01465 -0.00206 0.00000 -0.00205 2.08598 D20 1.16225 -0.00279 0.01891 0.00000 0.01888 1.18113 D21 -1.91219 0.00371 0.00799 0.00000 0.00796 -1.90422 D22 -0.06423 -0.00913 -0.77435 0.00000 -0.77464 -0.83887 D23 3.12956 -0.00405 -0.81468 0.00000 -0.81500 2.31456 D24 1.70030 -0.00230 -0.78595 0.00000 -0.78569 0.91462 D25 -1.38909 0.00277 -0.82627 0.00000 -0.82605 -2.21514 D26 -2.38848 -0.01196 -0.68981 0.00000 -0.68973 -3.07821 D27 0.80531 -0.00689 -0.73014 0.00000 -0.73009 0.07522 D28 -0.01354 0.00288 0.01079 0.00000 0.01078 -0.00276 D29 -3.13963 0.00782 0.02794 0.00000 0.02786 -3.11177 D30 -2.18066 -0.01948 0.07676 0.00000 0.07658 -2.10408 D31 0.97643 -0.01454 0.09391 0.00000 0.09366 1.07009 D32 1.95795 -0.00678 -0.00326 0.00000 -0.00300 1.95495 D33 -1.16814 -0.00185 0.01389 0.00000 0.01408 -1.15406 D34 3.03624 0.00533 0.00782 0.00000 0.00787 3.04411 D35 -0.15633 -0.00009 0.04720 0.00000 0.04715 -0.10918 D36 3.10558 0.00045 0.07421 0.00000 0.07421 -3.10339 D37 -1.10973 0.00080 0.08954 0.00000 0.08954 -1.02019 D38 1.01322 -0.00021 0.08143 0.00000 0.08143 1.09465 D39 -0.12071 -0.00160 0.33127 0.00000 0.33128 0.21056 D40 3.05566 0.00605 0.23855 0.00000 0.23855 -2.98897 D41 2.99551 0.00132 -0.03586 0.00000 -0.03586 2.95965 D42 -1.22517 0.00169 -0.02792 0.00000 -0.02792 -1.25309 D43 0.94393 0.00080 -0.03215 0.00000 -0.03215 0.91178 D44 0.01416 -0.00294 -0.01129 0.00000 -0.01125 0.00292 D45 3.13833 -0.00840 -0.02903 0.00000 -0.02910 3.10923 D46 -3.05705 0.00354 -0.02283 0.00000 -0.02279 -3.07984 D47 0.06712 -0.00192 -0.04058 0.00000 -0.04065 0.02647 Item Value Threshold Converged? Maximum Force 0.038466 0.000450 NO RMS Force 0.008103 0.000300 NO Maximum Displacement 1.722360 0.001800 NO RMS Displacement 0.453097 0.001200 NO Predicted change in Energy=-8.278755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181718 -0.706961 -0.333088 2 6 0 -0.200493 -1.433847 -0.707185 3 6 0 -1.464621 -0.604715 -0.815933 4 8 0 -1.602704 0.214694 0.254970 5 6 0 1.167164 0.825165 -0.319469 6 8 0 1.026848 1.565490 0.809247 7 6 0 -2.709056 1.135292 0.185386 8 1 0 -2.644996 1.732497 1.095230 9 1 0 -2.617399 1.769981 -0.698248 10 1 0 -3.655897 0.590433 0.147870 11 6 0 1.123494 1.033323 2.135906 12 1 0 1.153009 1.910184 2.786122 13 1 0 0.253478 0.420428 2.378118 14 1 0 2.049783 0.465747 2.267486 15 6 0 1.186925 -1.627312 0.876868 16 1 0 1.919687 -1.764052 1.666746 17 6 0 0.035305 -2.228923 0.566931 18 1 0 -0.553125 -3.029305 1.006564 19 1 0 1.941861 -0.967751 -1.077889 20 1 0 -0.127346 -2.015090 -1.631346 21 8 0 -2.258005 -0.667546 -1.726193 22 8 0 1.224758 1.416990 -1.373175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.605871 0.000000 3 C 2.691970 1.515687 0.000000 4 O 2.991365 2.368465 1.355482 0.000000 5 C 1.532256 2.669073 3.036005 2.893929 0.000000 6 O 2.548126 3.577982 3.682175 3.007725 1.357118 7 C 4.335992 3.700006 2.361965 1.440957 3.921242 8 H 4.757603 4.387485 3.241664 2.023891 4.166196 9 H 4.549931 4.013232 2.642334 2.087379 3.919065 10 H 5.031607 4.094954 2.675628 2.090037 4.851333 11 C 3.021244 3.990369 4.253805 3.411778 2.464570 12 H 4.071823 5.021724 5.113854 4.107964 3.289705 13 H 3.079493 3.628157 3.768918 2.827630 2.876736 14 H 2.981906 4.185794 4.796290 4.177787 2.756906 15 C 1.520219 2.114611 3.307866 3.400260 2.728783 16 H 2.379365 3.199961 4.354458 4.279695 3.348939 17 C 2.107289 1.520236 2.607708 2.958319 3.375539 18 H 3.193373 2.367862 3.167169 3.491424 4.424331 19 H 1.095699 2.223589 3.435773 3.967194 2.095210 20 H 2.260603 1.094197 2.107691 3.272126 3.385828 21 O 3.711333 2.420527 1.209123 2.265563 3.992349 22 O 2.365333 3.256095 3.410362 3.477198 1.209905 6 7 8 9 10 6 O 0.000000 7 C 3.811988 0.000000 8 H 3.686748 1.090217 0.000000 9 H 3.949037 1.091806 1.794082 0.000000 10 H 4.828691 1.093063 1.795472 1.784861 0.000000 11 C 1.432678 4.301554 3.971569 4.750723 5.195288 12 H 2.010663 4.720151 4.161193 5.135802 5.641603 13 H 2.090604 3.754426 3.430521 4.418966 4.504012 14 H 2.093393 5.237364 5.001978 5.681478 6.087947 15 C 3.197527 4.825846 5.100942 5.338115 5.376128 16 H 3.552227 5.659142 5.778306 6.218339 6.240010 17 C 3.929306 4.358329 4.812064 4.962736 4.663620 18 H 4.862858 4.760907 5.201783 5.495522 4.844281 19 H 3.288744 5.258296 5.749177 5.331619 5.938461 20 H 4.484329 4.459893 5.274200 4.625776 4.733395 21 O 4.712235 2.666046 3.724298 2.669714 2.654944 22 O 2.196403 4.240679 4.600822 3.916925 5.178568 11 12 13 14 15 11 C 0.000000 12 H 1.092033 0.000000 13 H 1.091437 1.787455 0.000000 14 H 1.094289 1.777522 1.800279 0.000000 15 C 2.944178 4.019985 2.705238 2.656923 0.000000 16 H 2.946073 3.916735 2.838002 2.312967 1.086069 17 C 3.779959 4.827658 3.216685 3.769782 1.335749 18 H 4.537776 5.520532 3.799004 4.536567 2.238343 19 H 3.873307 4.882149 4.089213 3.641167 2.196821 20 H 5.004959 6.046578 4.706653 5.108360 2.858115 21 O 5.407708 6.216164 4.933214 5.982547 4.423191 22 O 3.531446 4.189050 4.001090 3.852265 3.785749 16 17 18 19 20 16 H 0.000000 17 C 2.230829 0.000000 18 H 2.855084 1.086342 0.000000 19 H 2.857903 2.816193 3.849663 0.000000 20 H 3.889831 2.214634 2.858057 2.384293 0.000000 21 O 5.492492 3.599386 3.994056 4.260199 2.522811 22 O 4.454557 4.297847 5.347295 2.507672 3.697838 21 22 21 O 0.000000 22 O 4.074254 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.935244 1.031683 -0.640934 2 6 0 0.584038 1.437024 -0.314894 3 6 0 1.618983 0.343223 -0.142285 4 8 0 1.168429 -0.625735 0.691652 5 6 0 -1.194770 -0.442451 -0.968625 6 8 0 -1.652837 -1.344213 -0.063767 7 6 0 2.029899 -1.773452 0.821930 8 1 0 1.501418 -2.456739 1.487063 9 1 0 2.193153 -2.235949 -0.153511 10 1 0 2.990626 -1.481279 1.253699 11 6 0 -2.181742 -0.994910 1.221074 12 1 0 -2.623271 -1.918676 1.600870 13 1 0 -1.390947 -0.657397 1.893354 14 1 0 -2.967989 -0.238971 1.132523 15 6 0 -1.267277 1.746613 0.658949 16 1 0 -2.220178 1.949763 1.138800 17 6 0 -0.002858 2.080244 0.931276 18 1 0 0.488063 2.639954 1.722388 19 1 0 -1.272391 1.574353 -1.531102 20 1 0 0.992245 2.141106 -1.046265 21 8 0 2.709671 0.333078 -0.664086 22 8 0 -0.924874 -0.848631 -2.075894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1905379 0.8579513 0.7309015 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 739.7688534850 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.37D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998497 0.020937 0.035697 0.035921 Ang= 6.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995539 -0.076241 -0.048565 -0.027035 Ang= -10.83 deg. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.698142389 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0090 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 0.000926065 -0.002120795 0.001209916 2 6 0.001976792 0.000501008 -0.001657723 3 6 0.001962033 0.002309721 0.004816807 4 8 -0.001758501 0.000227700 -0.003084770 5 6 -0.005046395 0.004073960 0.000548500 6 8 0.003871787 -0.002124246 -0.000373392 7 6 0.000458534 -0.001386305 0.001819763 8 1 -0.000100042 0.000182565 -0.000259921 9 1 -0.000087295 0.000076750 -0.000406215 10 1 0.000022138 0.000184918 -0.000360301 11 6 0.000303225 0.001651657 -0.003468407 12 1 -0.000332700 -0.000223451 0.000447685 13 1 0.000130766 -0.001151204 0.000266571 14 1 -0.000839426 0.000062161 0.001321106 15 6 0.000719754 0.001698002 0.000709312 16 1 -0.000910059 -0.001447576 -0.000299682 17 6 -0.002862996 -0.001205695 -0.000260324 18 1 0.001430336 -0.000431589 0.000264555 19 1 -0.000027087 0.000620377 -0.000159420 20 1 0.000241576 0.000051224 0.000174658 21 8 0.000060056 0.000171960 -0.000616955 22 8 -0.000138562 -0.001721144 -0.000631762 ------------------------------------------------------------------- Cartesian Forces: Max 0.005046395 RMS 0.001600140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003042624 RMS 0.000906363 Search for a local minimum. Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 ITU= 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00200 0.00741 0.01060 0.01109 Eigenvalues --- 0.01195 0.01726 0.01813 0.02494 0.03471 Eigenvalues --- 0.03931 0.04753 0.05270 0.06012 0.07103 Eigenvalues --- 0.07923 0.08233 0.09592 0.10031 0.10165 Eigenvalues --- 0.10564 0.10738 0.13851 0.15173 0.15928 Eigenvalues --- 0.15991 0.16009 0.16049 0.16092 0.16444 Eigenvalues --- 0.17028 0.21051 0.23311 0.24678 0.25066 Eigenvalues --- 0.25949 0.26177 0.27069 0.29441 0.30243 Eigenvalues --- 0.31038 0.31992 0.32161 0.32904 0.33743 Eigenvalues --- 0.34021 0.34191 0.34239 0.34308 0.35309 Eigenvalues --- 0.37022 0.37675 0.37948 0.39291 0.44851 Eigenvalues --- 0.48169 0.50858 0.52082 1.01058 1.02334 RFO step: Lambda=-1.17980563D-03 EMin= 1.03349685D-03 Quartic linear search produced a step of 0.08967. Iteration 1 RMS(Cart)= 0.07860249 RMS(Int)= 0.00575620 Iteration 2 RMS(Cart)= 0.01508615 RMS(Int)= 0.00028248 Iteration 3 RMS(Cart)= 0.00035049 RMS(Int)= 0.00017093 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00017093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03466 -0.00226 -0.00055 -0.01779 -0.01836 3.01629 R2 2.89554 0.00057 0.00007 0.00458 0.00466 2.90020 R3 2.87280 0.00074 0.00005 0.00294 0.00303 2.87583 R4 2.07057 -0.00006 0.00019 0.00290 0.00308 2.07365 R5 2.86423 0.00037 -0.00020 -0.00350 -0.00370 2.86053 R6 2.87283 0.00020 0.00038 0.00277 0.00312 2.87595 R7 2.06773 -0.00016 0.00009 0.00408 0.00417 2.07190 R8 2.56149 -0.00209 -0.00005 -0.00443 -0.00448 2.55701 R9 2.28491 0.00042 -0.00002 0.00083 0.00081 2.28572 R10 2.72301 -0.00087 -0.00006 -0.00358 -0.00363 2.71938 R11 2.56458 -0.00280 -0.00020 -0.00877 -0.00897 2.55561 R12 2.28639 -0.00030 0.00014 0.00129 0.00142 2.28781 R13 2.70737 -0.00150 -0.00025 -0.00813 -0.00837 2.69900 R14 2.06021 -0.00012 0.00000 0.00004 0.00004 2.06025 R15 2.06321 0.00037 0.00002 0.00226 0.00228 2.06549 R16 2.06559 -0.00010 -0.00001 -0.00058 -0.00059 2.06500 R17 2.06364 0.00008 0.00001 0.00056 0.00057 2.06422 R18 2.06252 0.00060 0.00015 0.00376 0.00391 2.06642 R19 2.06791 -0.00058 -0.00003 -0.00018 -0.00021 2.06770 R20 2.05237 -0.00065 -0.00006 -0.00205 -0.00212 2.05026 R21 2.52420 0.00070 -0.00009 0.00183 0.00177 2.52597 R22 2.05289 -0.00035 0.00000 -0.00162 -0.00162 2.05127 A1 2.03365 -0.00130 0.00017 0.01785 0.01806 2.05171 A2 1.48502 0.00007 0.00027 0.00220 0.00244 1.48745 A3 1.90820 0.00020 -0.00017 0.00165 0.00150 1.90970 A4 2.21219 0.00155 -0.00036 -0.00121 -0.00173 2.21046 A5 1.82412 -0.00065 0.00018 -0.01054 -0.01044 1.81368 A6 1.97637 0.00007 -0.00009 -0.00502 -0.00517 1.97120 A7 2.07942 -0.00066 0.00168 0.02286 0.02457 2.10399 A8 1.47865 0.00099 -0.00010 0.00487 0.00471 1.48337 A9 1.96023 -0.00049 0.00048 -0.00664 -0.00625 1.95397 A10 2.06643 -0.00017 -0.00096 -0.00380 -0.00495 2.06148 A11 1.86058 0.00077 0.00011 0.00075 0.00064 1.86122 A12 2.00389 -0.00061 -0.00118 -0.01840 -0.01964 1.98424 A13 1.93796 0.00304 -0.00082 -0.00165 -0.00260 1.93536 A14 2.18077 -0.00174 0.00062 -0.00022 0.00027 2.18104 A15 2.16439 -0.00131 0.00020 0.00156 0.00163 2.16602 A16 2.01117 0.00050 0.00037 0.00840 0.00877 2.01994 A17 2.15777 0.00047 0.00089 0.00945 0.00940 2.16716 A18 2.07249 -0.00227 -0.00037 -0.00529 -0.00660 2.06590 A19 2.05151 0.00183 -0.00038 -0.00029 -0.00162 2.04989 A20 2.16585 0.00034 0.00028 0.00879 0.00908 2.17492 A21 1.83854 0.00049 -0.00007 0.00022 0.00015 1.83868 A22 1.92412 -0.00023 -0.00005 -0.00039 -0.00044 1.92369 A23 1.92653 0.00018 0.00007 0.00174 0.00180 1.92833 A24 1.93057 -0.00012 -0.00027 -0.00499 -0.00527 1.92529 A25 1.93114 0.00009 0.00016 0.00635 0.00650 1.93764 A26 1.91210 -0.00038 0.00015 -0.00277 -0.00261 1.90948 A27 1.82856 0.00047 0.00004 0.00246 0.00249 1.83105 A28 1.93940 0.00010 -0.00027 0.00514 0.00487 1.94427 A29 1.94025 0.00193 0.00008 0.00550 0.00557 1.94582 A30 1.91804 -0.00034 -0.00008 -0.00574 -0.00582 1.91222 A31 1.89864 -0.00069 0.00003 0.00075 0.00076 1.89940 A32 1.93564 -0.00140 0.00019 -0.00774 -0.00756 1.92809 A33 2.28814 0.00152 0.00006 0.00544 0.00530 2.29344 A34 1.65594 -0.00019 -0.00018 -0.00193 -0.00223 1.65371 A35 2.33746 -0.00134 0.00010 -0.00532 -0.00539 2.33207 A36 1.66357 -0.00087 0.00001 -0.00506 -0.00507 1.65849 A37 2.26593 0.00164 -0.00051 0.00502 0.00451 2.27043 A38 2.35312 -0.00077 0.00052 0.00029 0.00080 2.35392 D1 -0.15865 -0.00140 -0.00037 -0.01590 -0.01623 -0.17488 D2 -2.24764 -0.00164 0.00045 -0.01917 -0.01880 -2.26644 D3 2.03388 -0.00135 0.00173 -0.00063 0.00108 2.03497 D4 2.09142 0.00006 -0.00058 -0.01081 -0.01130 2.08012 D5 0.00243 -0.00019 0.00024 -0.01409 -0.01387 -0.01144 D6 -1.99923 0.00011 0.00152 0.00445 0.00601 -1.99322 D7 -2.22088 0.00016 -0.00059 -0.01530 -0.01586 -2.23674 D8 1.97331 -0.00008 0.00023 -0.01857 -0.01843 1.95488 D9 -0.02835 0.00021 0.00151 -0.00003 0.00145 -0.02690 D10 1.71138 0.00114 0.01204 0.10927 0.12131 1.83269 D11 -1.37162 0.00039 0.00966 0.02914 0.03886 -1.33276 D12 -0.11532 0.00111 0.01175 0.09086 0.10260 -0.01272 D13 3.08487 0.00035 0.00937 0.01073 0.02015 3.10502 D14 -2.46426 0.00014 0.01207 0.11429 0.12628 -2.33798 D15 0.73594 -0.00061 0.00969 0.03416 0.04383 0.77976 D16 3.08260 -0.00002 -0.00055 -0.01497 -0.01559 3.06700 D17 -0.00276 0.00021 -0.00028 0.01602 0.01578 0.01302 D18 -1.11185 -0.00114 -0.00022 0.00945 0.00915 -1.10270 D19 2.08598 -0.00090 0.00005 0.04044 0.04052 2.12650 D20 1.18113 -0.00028 -0.00048 -0.01741 -0.01796 1.16318 D21 -1.90422 -0.00004 -0.00021 0.01358 0.01342 -1.89081 D22 -0.83887 -0.00080 0.01965 -0.04754 -0.02780 -0.86667 D23 2.31456 -0.00048 0.02068 -0.01963 0.00113 2.31569 D24 0.91462 -0.00004 0.02000 -0.02873 -0.00875 0.90586 D25 -2.21514 0.00028 0.02102 -0.00082 0.02017 -2.19497 D26 -3.07821 -0.00030 0.01754 -0.05765 -0.04017 -3.11838 D27 0.07522 0.00002 0.01856 -0.02974 -0.01124 0.06397 D28 -0.00276 0.00021 -0.00028 0.01605 0.01579 0.01303 D29 -3.11177 0.00029 -0.00072 0.00895 0.00822 -3.10355 D30 -2.10408 0.00045 -0.00197 -0.01238 -0.01424 -2.11832 D31 1.07009 0.00053 -0.00241 -0.01948 -0.02181 1.04829 D32 1.95495 0.00008 0.00011 0.00932 0.00937 1.96432 D33 -1.15406 0.00016 -0.00034 0.00222 0.00180 -1.15226 D34 3.04411 0.00100 -0.00019 0.05962 0.05943 3.10355 D35 -0.10918 0.00068 -0.00120 0.03200 0.03079 -0.07839 D36 -3.10339 0.00019 -0.00189 -0.08499 -0.08688 3.09292 D37 -1.02019 0.00021 -0.00228 -0.09100 -0.09327 -1.11346 D38 1.09465 -0.00031 -0.00207 -0.09358 -0.09565 0.99900 D39 0.21056 -0.00097 -0.00842 -0.24273 -0.25123 -0.04067 D40 -2.98897 -0.00035 -0.00606 -0.16365 -0.16963 3.12458 D41 2.95965 0.00102 0.00091 0.13629 0.13721 3.09687 D42 -1.25309 0.00094 0.00071 0.13354 0.13425 -1.11885 D43 0.91178 0.00060 0.00082 0.13126 0.13207 1.04386 D44 0.00292 -0.00023 0.00029 -0.01696 -0.01658 -0.01366 D45 3.10923 -0.00024 0.00073 -0.00913 -0.00830 3.10093 D46 -3.07984 -0.00014 0.00058 0.01489 0.01536 -3.06448 D47 0.02647 -0.00015 0.00102 0.02272 0.02364 0.05011 Item Value Threshold Converged? Maximum Force 0.003043 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.421867 0.001800 NO RMS Displacement 0.083461 0.001200 NO Predicted change in Energy=-7.283834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187335 -0.710006 -0.330395 2 6 0 -0.198840 -1.403427 -0.711694 3 6 0 -1.462541 -0.579533 -0.836736 4 8 0 -1.628865 0.215928 0.245154 5 6 0 1.237402 0.823897 -0.330039 6 8 0 1.250090 1.583172 0.788999 7 6 0 -2.776852 1.083040 0.212579 8 1 0 -2.774691 1.600860 1.171994 9 1 0 -2.684775 1.801092 -0.606320 10 1 0 -3.692450 0.500677 0.083579 11 6 0 1.171115 1.069090 2.119176 12 1 0 1.254904 1.946127 2.764919 13 1 0 0.213642 0.572343 2.298729 14 1 0 2.001167 0.390073 2.336374 15 6 0 1.160031 -1.618301 0.890344 16 1 0 1.883038 -1.775904 1.683777 17 6 0 0.007801 -2.210834 0.561702 18 1 0 -0.595335 -3.004179 0.991939 19 1 0 1.953010 -0.998883 -1.061439 20 1 0 -0.120518 -1.999313 -1.628691 21 8 0 -2.247348 -0.649039 -1.754486 22 8 0 1.293067 1.397841 -1.394549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.596153 0.000000 3 C 2.700972 1.513729 0.000000 4 O 3.019866 2.362804 1.353111 0.000000 5 C 1.534719 2.677578 3.084809 2.985960 0.000000 6 O 2.552576 3.642974 3.831276 3.233188 1.352371 7 C 4.384588 3.699046 2.364873 1.439034 4.059042 8 H 4.826482 4.382811 3.242044 2.022372 4.353926 9 H 4.623308 4.057082 2.685949 2.086312 4.051507 10 H 5.044742 4.057509 2.643166 2.089395 4.957720 11 C 3.027514 4.000493 4.288533 3.475590 2.462350 12 H 4.079286 5.041798 5.170627 4.202252 3.292183 13 H 3.082984 3.624425 3.737319 2.781912 2.832276 14 H 2.997357 4.165020 4.796461 4.192929 2.807365 15 C 1.521824 2.111689 3.307526 3.399795 2.731236 16 H 2.382652 3.195503 4.356282 4.286081 3.351308 17 C 2.107041 1.521889 2.603590 2.944156 3.393628 18 H 3.192133 2.371071 3.158323 3.463374 4.445302 19 H 1.097330 2.217304 3.448526 4.001597 2.090351 20 H 2.249081 1.096402 2.108078 3.270122 3.391306 21 O 3.718709 2.419276 1.209552 2.264785 4.042532 22 O 2.363604 3.246411 3.437228 3.552919 1.210658 6 7 8 9 10 6 O 0.000000 7 C 4.098616 0.000000 8 H 4.043002 1.090239 0.000000 9 H 4.180618 1.093011 1.791809 0.000000 10 H 5.108631 1.092751 1.799258 1.783942 0.000000 11 C 1.428247 4.384262 4.092593 4.778289 5.302924 12 H 2.008984 4.849167 4.346753 5.187230 5.809924 13 H 2.091718 3.681832 3.355222 4.283685 4.491055 14 H 2.093315 5.274483 5.062668 5.710383 6.124099 15 C 3.204342 4.822412 5.091598 5.358618 5.356072 16 H 3.533361 5.661498 5.775717 6.237336 6.231334 17 C 3.998678 4.327330 4.758544 4.970895 4.612240 18 H 4.948795 4.698061 5.097882 5.478213 4.764583 19 H 3.253494 5.322511 5.839354 5.436547 5.952391 20 H 4.534092 4.466238 5.277284 4.697205 4.684071 21 O 4.866637 2.673914 3.728863 2.740943 2.605504 22 O 2.191821 4.387049 4.814044 4.075186 5.276849 11 12 13 14 15 11 C 0.000000 12 H 1.092336 0.000000 13 H 1.093504 1.785733 0.000000 14 H 1.094178 1.778163 1.797188 0.000000 15 C 2.955033 4.028421 2.770943 2.613824 0.000000 16 H 2.964860 3.926441 2.946068 2.265236 1.084949 17 C 3.812732 4.867212 3.287204 3.726618 1.336688 18 H 4.580669 5.574260 3.892770 4.479986 2.238815 19 H 3.873523 4.878673 4.096936 3.671055 2.195894 20 H 5.012975 6.063175 4.706348 5.092391 2.851406 21 O 5.444549 6.278987 4.896611 5.988719 4.420953 22 O 3.531178 4.195623 3.935341 3.928968 3.786231 16 17 18 19 20 16 H 0.000000 17 C 2.228167 0.000000 18 H 2.851251 1.085483 0.000000 19 H 2.853921 2.808425 3.838181 0.000000 20 H 3.877705 2.204321 2.846560 2.371109 0.000000 21 O 5.491044 3.590213 3.977270 4.271500 2.522394 22 O 4.460585 4.301321 5.351558 2.508142 3.686964 21 22 21 O 0.000000 22 O 4.105339 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.924007 1.052556 -0.591429 2 6 0 0.610438 1.399021 -0.320975 3 6 0 1.638574 0.294766 -0.198765 4 8 0 1.222852 -0.657731 0.667741 5 6 0 -1.271200 -0.397888 -0.953415 6 8 0 -1.855766 -1.273480 -0.104576 7 6 0 2.102823 -1.785281 0.826174 8 1 0 1.635721 -2.411236 1.586842 9 1 0 2.188347 -2.333007 -0.115821 10 1 0 3.094300 -1.454739 1.145266 11 6 0 -2.186858 -0.987474 1.255007 12 1 0 -2.679687 -1.891248 1.620398 13 1 0 -1.291182 -0.792325 1.851190 14 1 0 -2.886201 -0.149256 1.329402 15 6 0 -1.182836 1.743544 0.739545 16 1 0 -2.106135 1.976284 1.259606 17 6 0 0.100244 2.048552 0.957288 18 1 0 0.638894 2.586150 1.731315 19 1 0 -1.282843 1.632283 -1.451247 20 1 0 1.004049 2.114971 -1.052128 21 8 0 2.709517 0.279497 -0.760782 22 8 0 -1.031395 -0.783867 -2.075558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1985370 0.8214657 0.7159206 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 735.8700985693 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.50D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.006298 -0.014257 0.012036 Ang= -2.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.698396416 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0090 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 0.001280885 0.000325629 0.004581734 2 6 0.001828209 -0.005452320 -0.005087613 3 6 0.001056211 0.000725314 0.003719535 4 8 -0.000269942 0.001959509 -0.000578005 5 6 -0.000457562 0.002450644 -0.003850966 6 8 0.000025380 -0.000807342 0.000297443 7 6 0.000507086 0.000103705 -0.000005488 8 1 -0.000575558 -0.000041302 -0.000061050 9 1 -0.000178895 -0.000299251 -0.000263822 10 1 0.000044702 0.000155311 0.000135639 11 6 -0.000253927 -0.000386602 0.000152819 12 1 -0.000104166 -0.000159160 0.000032431 13 1 0.000795003 -0.000698173 -0.000557290 14 1 -0.000586477 0.000647424 0.000965248 15 6 0.000586783 -0.000518447 -0.001080810 16 1 -0.000274741 -0.001066944 0.000291639 17 6 -0.002076318 0.002198718 0.000513877 18 1 0.001013392 -0.000758166 0.000325344 19 1 -0.000861057 0.000708954 0.000332275 20 1 -0.000344493 0.001733105 0.000360563 21 8 0.000585968 0.000946624 -0.000018384 22 8 -0.001740483 -0.001767231 -0.000205118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005452320 RMS 0.001525938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003557146 RMS 0.001180139 Search for a local minimum. Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.54D-04 DEPred=-7.28D-04 R= 3.49D-01 Trust test= 3.49D-01 RLast= 4.83D-01 DXMaxT set to 8.26D-01 ITU= 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00396 0.00733 0.01038 0.01071 Eigenvalues --- 0.01122 0.01721 0.01994 0.02843 0.03497 Eigenvalues --- 0.04169 0.04771 0.05120 0.05824 0.07242 Eigenvalues --- 0.08003 0.08154 0.09740 0.10033 0.10149 Eigenvalues --- 0.10600 0.10752 0.14057 0.15466 0.15864 Eigenvalues --- 0.15990 0.16018 0.16048 0.16076 0.16484 Eigenvalues --- 0.16711 0.21043 0.23463 0.24346 0.24971 Eigenvalues --- 0.25759 0.26040 0.27081 0.28072 0.29893 Eigenvalues --- 0.30711 0.31906 0.32156 0.32202 0.33738 Eigenvalues --- 0.34034 0.34185 0.34227 0.34308 0.34743 Eigenvalues --- 0.37096 0.37675 0.37931 0.39732 0.44776 Eigenvalues --- 0.48131 0.50806 0.52087 1.01056 1.02364 RFO step: Lambda=-9.03103591D-04 EMin= 9.51321995D-04 Quartic linear search produced a step of -0.36655. Iteration 1 RMS(Cart)= 0.06606840 RMS(Int)= 0.00197744 Iteration 2 RMS(Cart)= 0.00270299 RMS(Int)= 0.00008239 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00008237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01629 -0.00228 0.00673 -0.00940 -0.00269 3.01360 R2 2.90020 -0.00080 -0.00171 0.00161 -0.00010 2.90010 R3 2.87583 0.00017 -0.00111 0.00058 -0.00063 2.87520 R4 2.07365 -0.00101 -0.00113 0.00114 0.00001 2.07367 R5 2.86053 0.00071 0.00136 0.00001 0.00137 2.86190 R6 2.87595 0.00004 -0.00114 0.00169 0.00065 2.87660 R7 2.07190 -0.00127 -0.00153 -0.00055 -0.00207 2.06983 R8 2.55701 0.00055 0.00164 -0.00428 -0.00264 2.55437 R9 2.28572 -0.00042 -0.00030 0.00092 0.00063 2.28635 R10 2.71938 0.00012 0.00133 -0.00269 -0.00135 2.71803 R11 2.55561 -0.00005 0.00329 -0.00625 -0.00296 2.55265 R12 2.28781 -0.00074 -0.00052 0.00000 -0.00052 2.28729 R13 2.69900 0.00077 0.00307 -0.00438 -0.00131 2.69769 R14 2.06025 -0.00007 -0.00001 0.00013 0.00011 2.06036 R15 2.06549 -0.00001 -0.00083 0.00087 0.00004 2.06553 R16 2.06500 -0.00014 0.00022 0.00017 0.00038 2.06538 R17 2.06422 -0.00012 -0.00021 0.00035 0.00014 2.06435 R18 2.06642 -0.00047 -0.00143 0.00152 0.00009 2.06651 R19 2.06770 -0.00065 0.00008 -0.00079 -0.00071 2.06699 R20 2.05026 0.00019 0.00078 -0.00162 -0.00084 2.04941 R21 2.52597 0.00056 -0.00065 0.00127 0.00064 2.52662 R22 2.05127 0.00012 0.00059 -0.00124 -0.00065 2.05062 A1 2.05171 -0.00326 -0.00662 -0.02258 -0.02907 2.02264 A2 1.48745 0.00057 -0.00089 0.00262 0.00187 1.48932 A3 1.90970 0.00035 -0.00055 0.00029 -0.00039 1.90931 A4 2.21046 0.00228 0.00063 0.01876 0.01939 2.22985 A5 1.81368 0.00024 0.00383 -0.00302 0.00047 1.81415 A6 1.97120 -0.00055 0.00189 0.00165 0.00344 1.97464 A7 2.10399 -0.00326 -0.00901 -0.01200 -0.02104 2.08294 A8 1.48337 0.00043 -0.00173 0.00101 -0.00082 1.48254 A9 1.95397 0.00096 0.00229 0.00559 0.00792 1.96190 A10 2.06148 0.00077 0.00182 -0.00598 -0.00423 2.05725 A11 1.86122 0.00093 -0.00024 0.00732 0.00718 1.86841 A12 1.98424 0.00003 0.00720 0.00279 0.00999 1.99423 A13 1.93536 0.00329 0.00095 0.00776 0.00871 1.94406 A14 2.18104 -0.00127 -0.00010 -0.00381 -0.00392 2.17712 A15 2.16602 -0.00197 -0.00060 -0.00363 -0.00424 2.16178 A16 2.01994 -0.00178 -0.00322 0.00246 -0.00076 2.01918 A17 2.16716 -0.00191 -0.00344 -0.00210 -0.00522 2.16194 A18 2.06590 -0.00095 0.00242 -0.00648 -0.00374 2.06216 A19 2.04989 0.00290 0.00059 0.00821 0.00913 2.05902 A20 2.17492 -0.00070 -0.00333 -0.00609 -0.00942 2.16550 A21 1.83868 0.00082 -0.00005 0.00259 0.00254 1.84122 A22 1.92369 -0.00012 0.00016 -0.00056 -0.00040 1.92328 A23 1.92833 -0.00012 -0.00066 -0.00018 -0.00084 1.92749 A24 1.92529 0.00017 0.00193 -0.00027 0.00167 1.92696 A25 1.93764 -0.00047 -0.00238 0.00039 -0.00199 1.93564 A26 1.90948 -0.00025 0.00096 -0.00182 -0.00087 1.90862 A27 1.83105 0.00013 -0.00091 0.00276 0.00185 1.83290 A28 1.94427 -0.00055 -0.00179 -0.00122 -0.00300 1.94127 A29 1.94582 0.00142 -0.00204 0.00817 0.00613 1.95195 A30 1.91222 0.00037 0.00213 -0.00117 0.00097 1.91319 A31 1.89940 -0.00063 -0.00028 -0.00202 -0.00230 1.89710 A32 1.92809 -0.00070 0.00277 -0.00621 -0.00343 1.92465 A33 2.29344 0.00131 -0.00194 0.00939 0.00754 2.30098 A34 1.65371 -0.00063 0.00082 -0.00251 -0.00175 1.65196 A35 2.33207 -0.00057 0.00197 -0.00886 -0.00679 2.32529 A36 1.65849 -0.00036 0.00186 -0.00148 0.00044 1.65894 A37 2.27043 0.00115 -0.00165 0.00781 0.00613 2.27656 A38 2.35392 -0.00079 -0.00029 -0.00644 -0.00676 2.34716 D1 -0.17488 -0.00105 0.00595 -0.03787 -0.03190 -0.20677 D2 -2.26644 -0.00146 0.00689 -0.02856 -0.02168 -2.28812 D3 2.03497 -0.00174 -0.00040 -0.03243 -0.03283 2.00214 D4 2.08012 0.00094 0.00414 -0.02147 -0.01728 2.06284 D5 -0.01144 0.00053 0.00508 -0.01216 -0.00706 -0.01850 D6 -1.99322 0.00025 -0.00220 -0.01603 -0.01821 -2.01143 D7 -2.23674 0.00057 0.00581 -0.01879 -0.01300 -2.24974 D8 1.95488 0.00017 0.00675 -0.00948 -0.00279 1.95210 D9 -0.02690 -0.00011 -0.00053 -0.01335 -0.01393 -0.04083 D10 1.83269 -0.00048 -0.04447 0.09298 0.04835 1.88104 D11 -1.33276 0.00120 -0.01424 0.07423 0.05979 -1.27297 D12 -0.01272 -0.00004 -0.03761 0.09583 0.05839 0.04567 D13 3.10502 0.00164 -0.00738 0.07708 0.06983 -3.10834 D14 -2.33798 -0.00182 -0.04629 0.07744 0.03119 -2.30678 D15 0.77976 -0.00014 -0.01606 0.05869 0.04263 0.82239 D16 3.06700 0.00056 0.00572 -0.00865 -0.00297 3.06404 D17 0.01302 -0.00061 -0.00578 0.01384 0.00803 0.02106 D18 -1.10270 -0.00239 -0.00335 -0.02916 -0.03255 -1.13526 D19 2.12650 -0.00356 -0.01485 -0.00667 -0.02155 2.10495 D20 1.16318 -0.00003 0.00658 -0.01016 -0.00353 1.15964 D21 -1.89081 -0.00120 -0.00492 0.01233 0.00747 -1.88334 D22 -0.86667 0.00123 0.01019 0.07904 0.08916 -0.77750 D23 2.31569 -0.00014 -0.00041 0.07076 0.07028 2.38597 D24 0.90586 0.00017 0.00321 0.06814 0.07139 0.97725 D25 -2.19497 -0.00120 -0.00739 0.05986 0.05251 -2.14246 D26 -3.11838 0.00172 0.01472 0.07397 0.08871 -3.02967 D27 0.06397 0.00035 0.00412 0.06569 0.06983 0.13381 D28 0.01303 -0.00061 -0.00579 0.01385 0.00804 0.02107 D29 -3.10355 -0.00087 -0.00301 0.01761 0.01461 -3.08894 D30 -2.11832 0.00274 0.00522 0.02855 0.03372 -2.08460 D31 1.04829 0.00248 0.00799 0.03230 0.04029 1.08858 D32 1.96432 0.00063 -0.00343 0.02064 0.01722 1.98154 D33 -1.15226 0.00037 -0.00066 0.02440 0.02379 -1.12847 D34 3.10355 -0.00046 -0.02178 0.00572 -0.01607 3.08748 D35 -0.07839 0.00092 -0.01129 0.01391 0.00262 -0.07577 D36 3.09292 -0.00011 0.03184 0.00162 0.03347 3.12638 D37 -1.11346 0.00050 0.03419 0.00250 0.03669 -1.07677 D38 0.99900 0.00003 0.03506 -0.00027 0.03480 1.03380 D39 -0.04067 0.00097 0.09209 -0.05841 0.03374 -0.00693 D40 3.12458 -0.00064 0.06218 -0.03964 0.02248 -3.13612 D41 3.09687 0.00101 -0.05029 0.05972 0.00942 3.10629 D42 -1.11885 0.00125 -0.04921 0.05933 0.01012 -1.10872 D43 1.04386 0.00097 -0.04841 0.05636 0.00795 1.05180 D44 -0.01366 0.00065 0.00608 -0.01447 -0.00841 -0.02207 D45 3.10093 0.00098 0.00304 -0.01818 -0.01510 3.08583 D46 -3.06448 -0.00072 -0.00563 0.00732 0.00165 -3.06282 D47 0.05011 -0.00039 -0.00866 0.00361 -0.00503 0.04508 Item Value Threshold Converged? Maximum Force 0.003557 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.280869 0.001800 NO RMS Displacement 0.065536 0.001200 NO Predicted change in Energy=-6.115543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172128 -0.704016 -0.304294 2 6 0 -0.191391 -1.419337 -0.719373 3 6 0 -1.458903 -0.597120 -0.823962 4 8 0 -1.588175 0.244994 0.225450 5 6 0 1.153207 0.830515 -0.312239 6 8 0 1.159671 1.589268 0.805314 7 6 0 -2.727670 1.121718 0.184686 8 1 0 -2.678231 1.706531 1.103542 9 1 0 -2.668398 1.777244 -0.687949 10 1 0 -3.653458 0.542491 0.140416 11 6 0 1.176662 1.060257 2.131123 12 1 0 1.214870 1.934950 2.784429 13 1 0 0.270016 0.485515 2.339729 14 1 0 2.064194 0.447493 2.313358 15 6 0 1.145578 -1.629889 0.902765 16 1 0 1.855186 -1.790452 1.707018 17 6 0 0.017103 -2.248481 0.540087 18 1 0 -0.562069 -3.072318 0.944292 19 1 0 1.954560 -0.962558 -1.028934 20 1 0 -0.098433 -1.986249 -1.651930 21 8 0 -2.270497 -0.691840 -1.716241 22 8 0 1.144437 1.396006 -1.382366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.594728 0.000000 3 C 2.683991 1.514453 0.000000 4 O 2.966567 2.369323 1.351714 0.000000 5 C 1.534669 2.652459 3.020451 2.854316 0.000000 6 O 2.547653 3.633420 3.780444 3.113515 1.350804 7 C 4.333686 3.702296 2.362529 1.438317 3.923384 8 H 4.755839 4.390722 3.241734 2.023699 4.177530 9 H 4.588408 4.044093 2.668142 2.085419 3.955012 10 H 5.003781 4.071107 2.654206 2.088332 4.836516 11 C 3.007314 4.018119 4.292508 3.455512 2.454252 12 H 4.062780 5.050291 5.155669 4.154683 3.288302 13 H 3.036388 3.633106 3.764333 2.825049 2.816378 14 H 2.995640 4.215469 4.831792 4.211908 2.805417 15 C 1.521492 2.112616 3.291127 3.383392 2.744064 16 H 2.385851 3.195868 4.337406 4.265538 3.382254 17 C 2.105334 1.522231 2.601196 2.982168 3.390783 18 H 3.189868 2.374348 3.171379 3.546010 4.444452 19 H 1.097336 2.215758 3.439083 3.947484 2.090677 20 H 2.252680 1.095305 2.113313 3.274497 3.360883 21 O 3.720942 2.417785 1.209884 2.261280 4.001317 22 O 2.360742 3.185931 3.325920 3.372991 1.210383 6 7 8 9 10 6 O 0.000000 7 C 3.964241 0.000000 8 H 3.851257 1.090297 0.000000 9 H 4.113306 1.093032 1.792913 0.000000 10 H 4.970316 1.092953 1.798240 1.783577 0.000000 11 C 1.427554 4.363050 4.041508 4.821382 5.249862 12 H 2.009836 4.792039 4.246622 5.211723 5.712300 13 H 2.089063 3.746343 3.422162 4.412445 4.498207 14 H 2.096666 5.286567 5.053655 5.759645 6.117373 15 C 3.220663 4.805104 5.078732 5.355870 5.322702 16 H 3.566415 5.639220 5.757164 6.239161 6.184013 17 C 4.012994 4.361001 4.819172 4.992640 4.628421 18 H 4.971326 4.780875 5.228852 5.533452 4.823872 19 H 3.241624 5.266912 5.756235 5.384657 5.923041 20 H 4.517211 4.466039 5.280588 4.658097 4.716485 21 O 4.829881 2.666744 3.724192 2.704087 2.623610 22 O 2.196252 4.186179 4.570443 3.894261 5.105600 11 12 13 14 15 11 C 0.000000 12 H 1.092408 0.000000 13 H 1.093550 1.786440 0.000000 14 H 1.093802 1.776453 1.794775 0.000000 15 C 2.957485 4.031568 2.703037 2.673789 0.000000 16 H 2.960879 3.930577 2.844840 2.328032 1.084503 17 C 3.850158 4.896204 3.282897 3.821433 1.337029 18 H 4.637880 5.622842 3.911238 4.600073 2.235706 19 H 3.831823 4.846074 4.035158 3.629213 2.198009 20 H 5.021808 6.064804 4.709428 5.130650 2.863742 21 O 5.454811 6.269278 4.928617 6.027048 4.405530 22 O 3.529642 4.202095 3.930343 3.924794 3.791816 16 17 18 19 20 16 H 0.000000 17 C 2.224874 0.000000 18 H 2.840431 1.085140 0.000000 19 H 2.860196 2.805203 3.831205 0.000000 20 H 3.890693 2.210668 2.852170 2.377151 0.000000 21 O 5.472377 3.570331 3.957757 4.289148 2.529327 22 O 4.494772 4.271884 5.318968 2.518737 3.613453 21 22 21 O 0.000000 22 O 4.016510 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.908692 1.035984 -0.630389 2 6 0 0.615994 1.408373 -0.347867 3 6 0 1.625939 0.298115 -0.145618 4 8 0 1.143973 -0.663557 0.672933 5 6 0 -1.189500 -0.437394 -0.955218 6 8 0 -1.803973 -1.291236 -0.107841 7 6 0 2.003022 -1.799533 0.873804 8 1 0 1.466182 -2.452525 1.562392 9 1 0 2.180854 -2.310750 -0.075802 10 1 0 2.958815 -1.484557 1.300181 11 6 0 -2.260996 -0.933329 1.196362 12 1 0 -2.735397 -1.836179 1.587720 13 1 0 -1.427191 -0.646789 1.843289 14 1 0 -3.005773 -0.133037 1.161119 15 6 0 -1.200266 1.776084 0.666597 16 1 0 -2.131351 2.024534 1.164091 17 6 0 0.074687 2.111940 0.888728 18 1 0 0.585375 2.700968 1.643562 19 1 0 -1.256161 1.574056 -1.521394 20 1 0 1.028223 2.083450 -1.105517 21 8 0 2.734084 0.277300 -0.630800 22 8 0 -0.852173 -0.857583 -2.039044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022009 0.8510156 0.7218310 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 739.3943159972 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.73D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 0.012332 0.019406 0.001094 Ang= 2.64 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=206216512. 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) = -611.699197425 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0090 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 0.000322114 0.001090314 0.002163750 2 6 0.002051547 -0.003702396 -0.003098402 3 6 0.000344501 0.001177588 0.000735503 4 8 0.000039901 0.000460638 0.000824873 5 6 0.000022140 0.000842789 -0.002422689 6 8 0.001416789 0.000292402 0.000112137 7 6 -0.000099378 0.000203733 -0.000221666 8 1 -0.000191067 -0.000156690 -0.000105728 9 1 -0.000093810 -0.000306679 -0.000014132 10 1 0.000061367 0.000158104 0.000062405 11 6 -0.001414808 -0.000206525 0.000638184 12 1 -0.000205801 -0.000200591 -0.000071071 13 1 0.000661621 -0.000235011 -0.000189099 14 1 0.000242778 0.000161111 0.000134031 15 6 0.000233761 -0.000790341 -0.001178181 16 1 0.000122660 -0.000304823 0.000594867 17 6 -0.001390484 0.001841215 0.000661011 18 1 0.000326884 -0.000630888 0.000217306 19 1 -0.000550666 0.000128623 0.000660332 20 1 -0.000902590 0.001055850 0.000272186 21 8 0.000278523 0.000001038 -0.000048943 22 8 -0.001275983 -0.000879461 0.000273329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702396 RMS 0.000975098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304933 RMS 0.000507111 Search for a local minimum. Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 18 DE= -8.01D-04 DEPred=-6.12D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 1.3892D+00 7.8444D-01 Trust test= 1.31D+00 RLast= 2.61D-01 DXMaxT set to 8.26D-01 ITU= 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00345 0.00655 0.00951 0.01083 Eigenvalues --- 0.01118 0.01710 0.01999 0.02712 0.03532 Eigenvalues --- 0.03856 0.04839 0.05052 0.05754 0.07136 Eigenvalues --- 0.07739 0.08300 0.09895 0.10065 0.10121 Eigenvalues --- 0.10588 0.10700 0.12840 0.15180 0.15830 Eigenvalues --- 0.15994 0.16018 0.16053 0.16084 0.16504 Eigenvalues --- 0.16884 0.20962 0.23564 0.24251 0.25035 Eigenvalues --- 0.25301 0.26010 0.27049 0.27767 0.29873 Eigenvalues --- 0.30865 0.31626 0.32019 0.32193 0.33749 Eigenvalues --- 0.34060 0.34184 0.34244 0.34311 0.34787 Eigenvalues --- 0.37069 0.37783 0.37956 0.39598 0.45296 Eigenvalues --- 0.48269 0.50756 0.52087 1.01035 1.02355 RFO step: Lambda=-4.65351887D-04 EMin= 1.05096314D-03 Quartic linear search produced a step of 0.47472. Iteration 1 RMS(Cart)= 0.03972833 RMS(Int)= 0.00075171 Iteration 2 RMS(Cart)= 0.00189982 RMS(Int)= 0.00007416 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00007415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01360 -0.00053 -0.00128 -0.00735 -0.00863 3.00497 R2 2.90010 -0.00021 -0.00005 0.00034 0.00030 2.90040 R3 2.87520 0.00017 -0.00030 0.00023 -0.00021 2.87500 R4 2.07367 -0.00086 0.00001 -0.00098 -0.00098 2.07269 R5 2.86190 0.00047 0.00065 -0.00046 0.00019 2.86209 R6 2.87660 0.00002 0.00031 0.00089 0.00133 2.87793 R7 2.06983 -0.00085 -0.00098 -0.00174 -0.00272 2.06711 R8 2.55437 0.00068 -0.00125 0.00054 -0.00072 2.55365 R9 2.28635 -0.00015 0.00030 0.00032 0.00062 2.28697 R10 2.71803 0.00020 -0.00064 -0.00038 -0.00103 2.71700 R11 2.55265 0.00041 -0.00141 -0.00093 -0.00233 2.55032 R12 2.28729 -0.00064 -0.00025 -0.00055 -0.00080 2.28649 R13 2.69769 0.00065 -0.00062 0.00025 -0.00037 2.69732 R14 2.06036 -0.00018 0.00005 -0.00044 -0.00039 2.05997 R15 2.06553 -0.00018 0.00002 -0.00005 -0.00003 2.06550 R16 2.06538 -0.00014 0.00018 -0.00045 -0.00027 2.06512 R17 2.06435 -0.00021 0.00006 -0.00042 -0.00035 2.06400 R18 2.06651 -0.00046 0.00004 -0.00086 -0.00082 2.06569 R19 2.06699 0.00013 -0.00034 0.00165 0.00131 2.06830 R20 2.04941 0.00057 -0.00040 0.00071 0.00031 2.04973 R21 2.52662 0.00029 0.00031 0.00114 0.00145 2.52806 R22 2.05062 0.00039 -0.00031 0.00004 -0.00027 2.05035 A1 2.02264 -0.00086 -0.01380 -0.00829 -0.02196 2.00068 A2 1.48932 0.00011 0.00089 0.00180 0.00286 1.49218 A3 1.90931 -0.00009 -0.00019 0.00420 0.00390 1.91321 A4 2.22985 0.00088 0.00920 0.00891 0.01809 2.24793 A5 1.81415 0.00002 0.00022 -0.00189 -0.00196 1.81219 A6 1.97464 -0.00026 0.00163 -0.00466 -0.00314 1.97150 A7 2.08294 -0.00116 -0.00999 -0.01282 -0.02290 2.06005 A8 1.48254 0.00019 -0.00039 0.00114 0.00054 1.48309 A9 1.96190 0.00066 0.00376 0.00992 0.01365 1.97555 A10 2.05725 -0.00008 -0.00201 -0.00663 -0.00888 2.04837 A11 1.86841 0.00007 0.00341 0.00176 0.00531 1.87371 A12 1.99423 0.00038 0.00474 0.00719 0.01188 2.00611 A13 1.94406 0.00126 0.00413 0.00119 0.00530 1.94936 A14 2.17712 -0.00083 -0.00186 -0.00090 -0.00279 2.17433 A15 2.16178 -0.00043 -0.00201 -0.00038 -0.00243 2.15935 A16 2.01918 -0.00130 -0.00036 -0.00375 -0.00411 2.01507 A17 2.16194 -0.00099 -0.00248 -0.00247 -0.00497 2.15697 A18 2.06216 -0.00023 -0.00178 -0.00119 -0.00298 2.05918 A19 2.05902 0.00123 0.00434 0.00352 0.00784 2.06686 A20 2.16550 -0.00089 -0.00447 -0.00357 -0.00805 2.15745 A21 1.84122 0.00022 0.00121 0.00019 0.00140 1.84262 A22 1.92328 -0.00010 -0.00019 -0.00070 -0.00089 1.92239 A23 1.92749 0.00005 -0.00040 0.00011 -0.00029 1.92720 A24 1.92696 0.00017 0.00079 0.00121 0.00200 1.92896 A25 1.93564 -0.00019 -0.00095 0.00053 -0.00041 1.93523 A26 1.90862 -0.00013 -0.00041 -0.00129 -0.00170 1.90692 A27 1.83290 0.00014 0.00088 0.00108 0.00195 1.83486 A28 1.94127 0.00013 -0.00142 0.00380 0.00238 1.94365 A29 1.95195 -0.00010 0.00291 -0.00278 0.00013 1.95208 A30 1.91319 0.00011 0.00046 -0.00143 -0.00097 1.91222 A31 1.89710 -0.00009 -0.00109 0.00089 -0.00020 1.89690 A32 1.92465 -0.00018 -0.00163 -0.00150 -0.00312 1.92153 A33 2.30098 0.00045 0.00358 0.00346 0.00710 2.30808 A34 1.65196 -0.00015 -0.00083 -0.00165 -0.00262 1.64934 A35 2.32529 -0.00023 -0.00322 -0.00128 -0.00445 2.32084 A36 1.65894 -0.00013 0.00021 -0.00141 -0.00111 1.65783 A37 2.27656 0.00048 0.00291 0.00430 0.00716 2.28372 A38 2.34716 -0.00036 -0.00321 -0.00278 -0.00604 2.34112 D1 -0.20677 -0.00059 -0.01514 -0.02132 -0.03640 -0.24318 D2 -2.28812 -0.00035 -0.01029 -0.01152 -0.02184 -2.30996 D3 2.00214 -0.00091 -0.01558 -0.02067 -0.03632 1.96582 D4 2.06284 0.00023 -0.00820 -0.01254 -0.02065 2.04219 D5 -0.01850 0.00047 -0.00335 -0.00274 -0.00609 -0.02459 D6 -2.01143 -0.00008 -0.00865 -0.01189 -0.02056 -2.03199 D7 -2.24974 -0.00001 -0.00617 -0.01661 -0.02274 -2.27248 D8 1.95210 0.00023 -0.00132 -0.00681 -0.00818 1.94392 D9 -0.04083 -0.00032 -0.00661 -0.01596 -0.02265 -0.06348 D10 1.88104 0.00009 0.02295 0.06596 0.08872 1.96976 D11 -1.27297 0.00088 0.02838 0.05270 0.08089 -1.19208 D12 0.04567 0.00010 0.02772 0.06474 0.09262 0.13829 D13 -3.10834 0.00089 0.03315 0.05148 0.08479 -3.02355 D14 -2.30678 -0.00049 0.01481 0.06516 0.08000 -2.22678 D15 0.82239 0.00031 0.02024 0.05190 0.07217 0.89456 D16 3.06404 0.00011 -0.00141 0.00816 0.00672 3.07076 D17 0.02106 -0.00053 0.00381 0.00312 0.00692 0.02797 D18 -1.13526 -0.00062 -0.01545 0.00187 -0.01361 -1.14886 D19 2.10495 -0.00126 -0.01023 -0.00317 -0.01341 2.09153 D20 1.15964 0.00017 -0.00168 0.00311 0.00147 1.16112 D21 -1.88334 -0.00047 0.00354 -0.00193 0.00167 -1.88167 D22 -0.77750 0.00013 0.04233 -0.04803 -0.00579 -0.78330 D23 2.38597 0.00014 0.03336 -0.04350 -0.01023 2.37574 D24 0.97725 -0.00043 0.03389 -0.05921 -0.02521 0.95204 D25 -2.14246 -0.00042 0.02493 -0.05468 -0.02964 -2.17210 D26 -3.02967 0.00011 0.04211 -0.05299 -0.01090 -3.04057 D27 0.13381 0.00012 0.03315 -0.04847 -0.01533 0.11847 D28 0.02107 -0.00053 0.00382 0.00312 0.00692 0.02799 D29 -3.08894 -0.00039 0.00693 -0.00010 0.00684 -3.08210 D30 -2.08460 0.00071 0.01601 0.01863 0.03462 -2.04998 D31 1.08858 0.00085 0.01913 0.01541 0.03454 1.12312 D32 1.98154 0.00031 0.00818 0.01519 0.02339 2.00493 D33 -1.12847 0.00045 0.01129 0.01197 0.02331 -1.10516 D34 3.08748 0.00017 -0.00763 0.01370 0.00608 3.09356 D35 -0.07577 0.00016 0.00124 0.00922 0.01046 -0.06531 D36 3.12638 -0.00002 0.01589 -0.02815 -0.01226 3.11412 D37 -1.07677 0.00026 0.01742 -0.02696 -0.00954 -1.08631 D38 1.03380 0.00006 0.01652 -0.02895 -0.01243 1.02136 D39 -0.00693 0.00029 0.01602 -0.09874 -0.08273 -0.08966 D40 -3.13612 -0.00050 0.01067 -0.08547 -0.07479 3.07227 D41 3.10629 0.00056 0.00447 0.09333 0.09780 -3.07909 D42 -1.10872 0.00084 0.00481 0.09422 0.09903 -1.00970 D43 1.05180 0.00063 0.00377 0.09305 0.09681 1.14861 D44 -0.02207 0.00056 -0.00399 -0.00321 -0.00716 -0.02923 D45 3.08583 0.00044 -0.00717 0.00044 -0.00667 3.07916 D46 -3.06282 -0.00016 0.00079 -0.00880 -0.00802 -3.07085 D47 0.04508 -0.00028 -0.00239 -0.00515 -0.00753 0.03754 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.184339 0.001800 NO RMS Displacement 0.040124 0.001200 NO Predicted change in Energy=-3.593373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166806 -0.712028 -0.284703 2 6 0 -0.181729 -1.426879 -0.730870 3 6 0 -1.436264 -0.583777 -0.826715 4 8 0 -1.572855 0.231672 0.242160 5 6 0 1.120224 0.821651 -0.321408 6 8 0 1.179310 1.596959 0.781655 7 6 0 -2.707012 1.114562 0.204933 8 1 0 -2.677254 1.668958 1.143046 9 1 0 -2.625722 1.796136 -0.645675 10 1 0 -3.633684 0.541528 0.120375 11 6 0 1.185356 1.079387 2.111857 12 1 0 1.173148 1.958522 2.759870 13 1 0 0.299246 0.469394 2.305820 14 1 0 2.091912 0.502671 2.320364 15 6 0 1.118177 -1.638608 0.920988 16 1 0 1.804264 -1.798785 1.745689 17 6 0 0.003828 -2.265221 0.526938 18 1 0 -0.572664 -3.097888 0.916221 19 1 0 1.968878 -0.966895 -0.988077 20 1 0 -0.086450 -1.978138 -1.670858 21 8 0 -2.234017 -0.640201 -1.735020 22 8 0 1.046889 1.361702 -1.401672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590164 0.000000 3 C 2.661991 1.514552 0.000000 4 O 2.945147 2.373354 1.351335 0.000000 5 C 1.534825 2.630328 2.960776 2.813958 0.000000 6 O 2.543363 3.644689 3.766124 3.119211 1.349571 7 C 4.310759 3.702932 2.358697 1.437774 3.874348 8 H 4.741767 4.395841 3.239572 2.024126 4.157330 9 H 4.561190 4.045761 2.666752 2.084306 3.884184 10 H 4.977970 4.063894 2.644228 2.087549 4.782602 11 C 2.992159 4.028820 4.274834 3.438330 2.447744 12 H 4.049852 5.047959 5.112328 4.106264 3.284744 13 H 2.976445 3.612295 3.732819 2.796420 2.774962 14 H 3.019551 4.266454 4.851030 4.221715 2.832822 15 C 1.521383 2.112633 3.269908 3.346700 2.756161 16 H 2.389537 3.196221 4.312137 4.217615 3.406976 17 C 2.103256 1.522935 2.594898 2.966732 3.390400 18 H 3.187522 2.378658 3.178740 3.541286 4.445265 19 H 1.096819 2.214238 3.430425 3.936231 2.088913 20 H 2.257235 1.093865 2.116323 3.279070 3.334051 21 O 3.697860 2.416416 1.210211 2.259765 3.922530 22 O 2.358465 3.120201 3.206480 3.292751 1.209960 6 7 8 9 10 6 O 0.000000 7 C 3.958385 0.000000 8 H 3.874129 1.090090 0.000000 9 H 4.068810 1.093017 1.793977 0.000000 10 H 4.971533 1.092812 1.797697 1.782375 0.000000 11 C 1.427360 4.334527 4.025661 4.758364 5.241988 12 H 2.010995 4.721823 4.186116 5.104461 5.663960 13 H 2.090214 3.723917 3.413291 4.361996 4.499924 14 H 2.097125 5.280069 5.048886 5.720709 6.133833 15 C 3.239143 4.767048 5.039305 5.316830 5.289060 16 H 3.584830 5.586871 5.698458 6.186021 6.139217 17 C 4.045130 4.344569 4.800579 4.978371 4.612442 18 H 5.012894 4.775574 5.215704 5.532272 4.821677 19 H 3.213832 5.255444 5.751170 5.372330 5.907005 20 H 4.516446 4.466625 5.285039 4.663051 4.705327 21 O 4.794720 2.658258 3.716441 2.697376 2.607305 22 O 2.199954 4.090725 4.520977 3.774697 4.989697 11 12 13 14 15 11 C 0.000000 12 H 1.092221 0.000000 13 H 1.093116 1.785320 0.000000 14 H 1.094496 1.776737 1.793033 0.000000 15 C 2.968195 4.040279 2.651807 2.737058 0.000000 16 H 2.966648 3.942616 2.779111 2.389496 1.084668 17 C 3.885150 4.918669 3.275640 3.903550 1.337794 18 H 4.687196 5.658107 3.926412 4.694209 2.233486 19 H 3.796152 4.820617 3.962367 3.622229 2.195318 20 H 5.027414 6.059309 4.685418 5.179722 2.878206 21 O 5.426560 6.210166 4.896632 6.038704 4.391856 22 O 3.527572 4.206015 3.885959 3.960247 3.794956 16 17 18 19 20 16 H 0.000000 17 C 2.223620 0.000000 18 H 2.832926 1.084996 0.000000 19 H 2.862275 2.800419 3.824515 0.000000 20 H 3.908933 2.218304 2.860633 2.390225 0.000000 21 O 5.455764 3.572827 3.978618 4.281236 2.531055 22 O 4.524177 4.238170 5.280485 2.538403 3.537153 21 22 21 O 0.000000 22 O 3.857859 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.905669 1.035625 -0.627584 2 6 0 0.614372 1.417305 -0.358481 3 6 0 1.602263 0.291180 -0.135370 4 8 0 1.111677 -0.643797 0.707987 5 6 0 -1.144307 -0.443208 -0.961941 6 8 0 -1.814757 -1.292258 -0.155125 7 6 0 1.960522 -1.783020 0.928961 8 1 0 1.428676 -2.409804 1.644906 9 1 0 2.118870 -2.321985 -0.008657 10 1 0 2.926435 -1.466657 1.330415 11 6 0 -2.285785 -0.940341 1.145507 12 1 0 -2.719768 -1.857666 1.549389 13 1 0 -1.467010 -0.608491 1.789233 14 1 0 -3.065109 -0.173050 1.102621 15 6 0 -1.196631 1.779109 0.667475 16 1 0 -2.123107 2.021679 1.176696 17 6 0 0.077138 2.131719 0.874533 18 1 0 0.581951 2.736655 1.620478 19 1 0 -1.267000 1.567025 -1.516441 20 1 0 1.035823 2.073996 -1.125083 21 8 0 2.704760 0.236276 -0.631452 22 8 0 -0.724328 -0.861710 -2.016681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2040750 0.8663888 0.7315197 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 741.9097018836 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.84D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.003040 0.009000 0.000375 Ang= 1.09 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=206216512. 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) = -611.699586125 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0090 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 0.000533783 0.001634128 0.000548512 2 6 0.001017962 -0.003080239 -0.000864746 3 6 -0.000818420 0.000059889 -0.002062168 4 8 0.000032357 -0.000136557 0.001490001 5 6 0.000365176 -0.000496129 -0.000800436 6 8 0.000952660 0.001138681 -0.000033127 7 6 -0.000358061 0.000573842 -0.000497373 8 1 -0.000050438 -0.000028395 -0.000008477 9 1 -0.000036006 -0.000149250 0.000105177 10 1 0.000029676 0.000075600 0.000147796 11 6 -0.000800283 -0.000650016 0.001310252 12 1 -0.000033212 -0.000062619 -0.000153958 13 1 0.000300483 0.000101356 -0.000318215 14 1 0.000353384 0.000106329 -0.000253800 15 6 -0.000525191 -0.000935580 -0.000637318 16 1 0.000321448 0.000292374 0.000465128 17 6 0.000081951 0.001854277 0.000675753 18 1 -0.000172901 -0.000501850 -0.000039893 19 1 -0.000219560 -0.000307454 0.000175351 20 1 -0.000791725 0.000691061 -0.000163695 21 8 0.000234520 -0.000212285 0.000463045 22 8 -0.000417601 0.000032837 0.000452192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080239 RMS 0.000749223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611941 RMS 0.000417722 Search for a local minimum. Step number 19 out of a maximum of 117 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 17 18 19 DE= -3.89D-04 DEPred=-3.59D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 1.3892D+00 9.3531D-01 Trust test= 1.08D+00 RLast= 3.12D-01 DXMaxT set to 9.35D-01 ITU= 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00102 0.00312 0.00653 0.00921 0.01087 Eigenvalues --- 0.01112 0.01691 0.01988 0.02697 0.03521 Eigenvalues --- 0.03839 0.04826 0.05123 0.05831 0.07048 Eigenvalues --- 0.07574 0.08407 0.09729 0.09917 0.10139 Eigenvalues --- 0.10561 0.10659 0.13877 0.15561 0.15836 Eigenvalues --- 0.15995 0.16017 0.16057 0.16096 0.16543 Eigenvalues --- 0.17068 0.20915 0.23582 0.24565 0.25024 Eigenvalues --- 0.25394 0.26844 0.27116 0.28867 0.29868 Eigenvalues --- 0.31267 0.31603 0.32018 0.32719 0.33750 Eigenvalues --- 0.34075 0.34184 0.34250 0.34312 0.34974 Eigenvalues --- 0.37076 0.37897 0.38035 0.39449 0.45321 Eigenvalues --- 0.48376 0.50762 0.52131 1.01002 1.02356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-3.90092171D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18923 -0.18923 Iteration 1 RMS(Cart)= 0.04013952 RMS(Int)= 0.00062222 Iteration 2 RMS(Cart)= 0.00122902 RMS(Int)= 0.00001272 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00001271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00497 0.00161 -0.00163 0.00115 -0.00047 3.00450 R2 2.90040 0.00014 0.00006 0.00052 0.00057 2.90097 R3 2.87500 0.00008 -0.00004 0.00097 0.00090 2.87590 R4 2.07269 -0.00020 -0.00018 0.00053 0.00034 2.07303 R5 2.86209 0.00093 0.00004 0.00198 0.00201 2.86410 R6 2.87793 -0.00010 0.00025 0.00108 0.00135 2.87928 R7 2.06711 -0.00028 -0.00051 -0.00053 -0.00105 2.06606 R8 2.55365 0.00122 -0.00014 0.00230 0.00216 2.55581 R9 2.28697 -0.00049 0.00012 -0.00061 -0.00050 2.28647 R10 2.71700 0.00062 -0.00019 0.00129 0.00109 2.71809 R11 2.55032 0.00085 -0.00044 0.00084 0.00040 2.55071 R12 2.28649 -0.00036 -0.00015 -0.00002 -0.00017 2.28632 R13 2.69732 0.00073 -0.00007 0.00106 0.00099 2.69831 R14 2.05997 -0.00002 -0.00007 0.00000 -0.00007 2.05990 R15 2.06550 -0.00018 -0.00001 -0.00028 -0.00028 2.06522 R16 2.06512 -0.00008 -0.00005 -0.00024 -0.00029 2.06483 R17 2.06400 -0.00014 -0.00007 -0.00033 -0.00040 2.06360 R18 2.06569 -0.00036 -0.00016 -0.00027 -0.00043 2.06526 R19 2.06830 0.00019 0.00025 0.00023 0.00048 2.06878 R20 2.04973 0.00051 0.00006 0.00063 0.00068 2.05041 R21 2.52806 -0.00032 0.00027 -0.00075 -0.00048 2.52758 R22 2.05035 0.00046 -0.00005 0.00086 0.00081 2.05115 A1 2.00068 0.00103 -0.00416 0.00298 -0.00116 1.99951 A2 1.49218 -0.00031 0.00054 0.00007 0.00063 1.49281 A3 1.91321 -0.00047 0.00074 -0.00244 -0.00171 1.91149 A4 2.24793 -0.00044 0.00342 -0.00046 0.00296 2.25090 A5 1.81219 0.00006 -0.00037 0.00161 0.00122 1.81340 A6 1.97150 0.00011 -0.00059 -0.00233 -0.00294 1.96856 A7 2.06005 0.00049 -0.00433 0.00378 -0.00059 2.05946 A8 1.48309 -0.00035 0.00010 -0.00065 -0.00058 1.48251 A9 1.97555 0.00032 0.00258 0.00577 0.00834 1.98389 A10 2.04837 -0.00020 -0.00168 -0.00737 -0.00909 2.03928 A11 1.87371 -0.00072 0.00100 -0.00324 -0.00221 1.87150 A12 2.00611 0.00068 0.00225 0.00309 0.00531 2.01142 A13 1.94936 0.00024 0.00100 -0.00121 -0.00021 1.94915 A14 2.17433 -0.00021 -0.00053 0.00117 0.00064 2.17497 A15 2.15935 -0.00004 -0.00046 -0.00003 -0.00050 2.15886 A16 2.01507 -0.00038 -0.00078 0.00008 -0.00069 2.01438 A17 2.15697 -0.00061 -0.00094 0.00045 -0.00051 2.15646 A18 2.05918 0.00057 -0.00056 -0.00021 -0.00080 2.05838 A19 2.06686 0.00004 0.00148 -0.00042 0.00104 2.06791 A20 2.15745 -0.00109 -0.00152 -0.00285 -0.00437 2.15308 A21 1.84262 0.00001 0.00026 0.00011 0.00038 1.84299 A22 1.92239 0.00001 -0.00017 -0.00050 -0.00067 1.92172 A23 1.92720 0.00005 -0.00005 0.00035 0.00029 1.92750 A24 1.92896 0.00003 0.00038 -0.00044 -0.00006 1.92891 A25 1.93523 -0.00013 -0.00008 -0.00025 -0.00033 1.93490 A26 1.90692 0.00002 -0.00032 0.00069 0.00037 1.90729 A27 1.83486 0.00002 0.00037 0.00040 0.00077 1.83562 A28 1.94365 -0.00017 0.00045 -0.00198 -0.00153 1.94212 A29 1.95208 -0.00053 0.00003 -0.00121 -0.00118 1.95090 A30 1.91222 0.00024 -0.00018 0.00069 0.00050 1.91272 A31 1.89690 0.00015 -0.00004 0.00047 0.00043 1.89733 A32 1.92153 0.00030 -0.00059 0.00166 0.00107 1.92260 A33 2.30808 -0.00033 0.00134 -0.00050 0.00085 2.30893 A34 1.64934 0.00024 -0.00050 -0.00007 -0.00059 1.64875 A35 2.32084 0.00009 -0.00084 0.00066 -0.00017 2.32067 A36 1.65783 0.00044 -0.00021 0.00070 0.00051 1.65834 A37 2.28372 -0.00033 0.00135 -0.00196 -0.00062 2.28310 A38 2.34112 -0.00012 -0.00114 0.00113 -0.00003 2.34109 D1 -0.24318 0.00033 -0.00689 -0.00778 -0.01466 -0.25784 D2 -2.30996 0.00067 -0.00413 0.00034 -0.00380 -2.31376 D3 1.96582 0.00004 -0.00687 -0.00336 -0.01024 1.95558 D4 2.04219 -0.00004 -0.00391 -0.00739 -0.01129 2.03090 D5 -0.02459 0.00030 -0.00115 0.00073 -0.00042 -0.02501 D6 -2.03199 -0.00033 -0.00389 -0.00297 -0.00687 -2.03886 D7 -2.27248 -0.00006 -0.00430 -0.01000 -0.01430 -2.28678 D8 1.94392 0.00028 -0.00155 -0.00189 -0.00343 1.94048 D9 -0.06348 -0.00035 -0.00429 -0.00558 -0.00988 -0.07336 D10 1.96976 0.00041 0.01679 0.06710 0.08387 2.05363 D11 -1.19208 0.00042 0.01531 0.05648 0.07177 -1.12031 D12 0.13829 0.00019 0.01753 0.06447 0.08202 0.22031 D13 -3.02355 0.00020 0.01605 0.05385 0.06992 -2.95363 D14 -2.22678 0.00043 0.01514 0.06681 0.08195 -2.14484 D15 0.89456 0.00044 0.01366 0.05619 0.06985 0.96441 D16 3.07076 -0.00030 0.00127 0.00013 0.00140 3.07216 D17 0.02797 -0.00034 0.00131 -0.00081 0.00050 0.02847 D18 -1.14886 0.00064 -0.00258 0.00399 0.00142 -1.14744 D19 2.09153 0.00061 -0.00254 0.00306 0.00052 2.09206 D20 1.16112 0.00034 0.00028 0.00291 0.00319 1.16431 D21 -1.88167 0.00030 0.00032 0.00197 0.00229 -1.87938 D22 -0.78330 -0.00005 -0.00110 0.06336 0.06224 -0.72106 D23 2.37574 0.00021 -0.00194 0.06778 0.06582 2.44156 D24 0.95204 -0.00034 -0.00477 0.06023 0.05548 1.00752 D25 -2.17210 -0.00008 -0.00561 0.06465 0.05906 -2.11305 D26 -3.04057 -0.00023 -0.00206 0.05511 0.05305 -2.98751 D27 0.11847 0.00003 -0.00290 0.05953 0.05664 0.17511 D28 0.02799 -0.00033 0.00131 -0.00081 0.00050 0.02848 D29 -3.08210 0.00007 0.00129 0.00324 0.00453 -3.07757 D30 -2.04998 -0.00066 0.00655 -0.00339 0.00314 -2.04684 D31 1.12312 -0.00025 0.00654 0.00065 0.00717 1.13029 D32 2.00493 -0.00008 0.00443 0.00560 0.01005 2.01498 D33 -1.10516 0.00033 0.00441 0.00965 0.01408 -1.09108 D34 3.09356 -0.00007 0.00115 -0.00898 -0.00783 3.08573 D35 -0.06531 -0.00033 0.00198 -0.01334 -0.01135 -0.07666 D36 3.11412 0.00004 -0.00232 -0.00118 -0.00350 3.11063 D37 -1.08631 0.00009 -0.00181 -0.00189 -0.00370 -1.09001 D38 1.02136 0.00016 -0.00235 -0.00113 -0.00348 1.01788 D39 -0.08966 0.00019 -0.01565 -0.05274 -0.06840 -0.15805 D40 3.07227 0.00017 -0.01415 -0.04207 -0.05622 3.01605 D41 -3.07909 0.00014 0.01851 0.04015 0.05866 -3.02043 D42 -1.00970 0.00035 0.01874 0.04018 0.05891 -0.95078 D43 1.14861 0.00022 0.01832 0.03998 0.05830 1.20692 D44 -0.02923 0.00034 -0.00135 0.00084 -0.00050 -0.02973 D45 3.07916 -0.00010 -0.00126 -0.00351 -0.00477 3.07439 D46 -3.07085 0.00033 -0.00152 0.00000 -0.00151 -3.07236 D47 0.03754 -0.00010 -0.00143 -0.00436 -0.00578 0.03176 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.188497 0.001800 NO RMS Displacement 0.040086 0.001200 NO Predicted change in Energy=-9.027049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152254 -0.701334 -0.268659 2 6 0 -0.180480 -1.428291 -0.741076 3 6 0 -1.447781 -0.601985 -0.831953 4 8 0 -1.566988 0.246625 0.214397 5 6 0 1.086739 0.832156 -0.295867 6 8 0 1.212416 1.603938 0.804344 7 6 0 -2.707242 1.122350 0.172178 8 1 0 -2.664283 1.704024 1.093060 9 1 0 -2.644466 1.779154 -0.699042 10 1 0 -3.631947 0.542519 0.120973 11 6 0 1.232889 1.080394 2.132625 12 1 0 1.217038 1.955840 2.785182 13 1 0 0.353755 0.461387 2.328481 14 1 0 2.146785 0.511190 2.330813 15 6 0 1.098997 -1.640463 0.927696 16 1 0 1.774795 -1.799796 1.761482 17 6 0 -0.001067 -2.277270 0.511345 18 1 0 -0.570326 -3.123814 0.882085 19 1 0 1.967078 -0.942651 -0.962371 20 1 0 -0.075578 -1.965467 -1.687525 21 8 0 -2.269341 -0.698370 -1.714973 22 8 0 0.947141 1.374585 -1.368278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589914 0.000000 3 C 2.662208 1.515616 0.000000 4 O 2.919973 2.375011 1.352478 0.000000 5 C 1.535129 2.629387 2.961070 2.765046 0.000000 6 O 2.543468 3.677349 3.823638 3.148876 1.349780 7 C 4.291371 3.704636 2.359630 1.438352 3.833741 8 H 4.712321 4.398264 3.240868 2.024874 4.093829 9 H 4.555560 4.044836 2.668247 2.084220 3.870562 10 H 4.958585 4.066921 2.643585 2.088143 4.745908 11 C 2.991190 4.068080 4.336486 3.494864 2.445517 12 H 4.048544 5.083296 5.169854 4.157060 3.282150 13 H 2.955445 3.643964 3.790070 2.864389 2.749898 14 H 3.035879 4.314424 4.915603 4.282677 2.850643 15 C 1.521862 2.113499 3.265100 3.343258 2.758822 16 H 2.390742 3.197486 4.306466 4.212935 3.410759 17 C 2.102886 1.523651 2.589211 2.985018 3.391672 18 H 3.187461 2.379376 3.172929 3.577570 4.447824 19 H 1.097000 2.212877 3.434286 3.910087 2.090254 20 H 2.262474 1.093311 2.115191 3.276426 3.333825 21 O 3.714720 2.417561 1.209949 2.260262 3.952170 22 O 2.358108 3.085617 3.151210 3.177735 1.209869 6 7 8 9 10 6 O 0.000000 7 C 3.999410 0.000000 8 H 3.888723 1.090052 0.000000 9 H 4.143236 1.092866 1.793786 0.000000 10 H 5.006142 1.092660 1.797337 1.782360 0.000000 11 C 1.427882 4.401107 4.081367 4.851853 5.291756 12 H 2.011859 4.787741 4.241619 5.204060 5.710354 13 H 2.089429 3.802134 3.489837 4.460015 4.556918 14 H 2.096962 5.347411 5.108939 5.808945 6.186932 15 C 3.248725 4.763549 5.037381 5.324807 5.272386 16 H 3.580194 5.581530 5.694642 6.196202 6.116418 17 C 4.077028 4.358421 4.825123 4.990708 4.613773 18 H 5.053301 4.806276 5.266610 5.553478 4.836819 19 H 3.189970 5.234567 5.716571 5.361334 5.893085 20 H 4.539713 4.463045 5.281876 4.647416 4.712582 21 O 4.875470 2.658593 3.716520 2.703878 2.601384 22 O 2.200741 3.973807 4.382818 3.675757 4.886538 11 12 13 14 15 11 C 0.000000 12 H 1.092011 0.000000 13 H 1.092889 1.785279 0.000000 14 H 1.094750 1.777047 1.793723 0.000000 15 C 2.978732 4.049393 2.633507 2.774204 0.000000 16 H 2.954133 3.932411 2.730163 2.408977 1.085030 17 C 3.927481 4.957150 3.305771 3.962227 1.337540 18 H 4.742447 5.711334 3.974878 4.763902 2.233619 19 H 3.769714 4.796662 3.924772 3.604304 2.193822 20 H 5.057955 6.087086 4.711927 5.217257 2.885245 21 O 5.498511 6.281008 4.957337 6.110122 4.383713 22 O 3.524844 4.202610 3.853838 3.983450 3.792765 16 17 18 19 20 16 H 0.000000 17 C 2.223625 0.000000 18 H 2.833012 1.085423 0.000000 19 H 2.862001 2.797613 3.820721 0.000000 20 H 3.917522 2.222117 2.861720 2.396757 0.000000 21 O 5.445541 3.548871 3.938800 4.309678 2.533552 22 O 4.533995 4.215226 5.253802 2.564101 3.507681 21 22 21 O 0.000000 22 O 3.842277 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.876412 1.030500 -0.647254 2 6 0 0.647353 1.401893 -0.386423 3 6 0 1.619470 0.270587 -0.117674 4 8 0 1.083177 -0.665888 0.697558 5 6 0 -1.129157 -0.453627 -0.947436 6 8 0 -1.886716 -1.253988 -0.168057 7 6 0 1.912611 -1.813876 0.948599 8 1 0 1.346314 -2.439280 1.638809 9 1 0 2.104764 -2.349764 0.015723 10 1 0 2.863543 -1.508026 1.391418 11 6 0 -2.381326 -0.862651 1.112983 12 1 0 -2.839482 -1.762165 1.529462 13 1 0 -1.571039 -0.528283 1.765699 14 1 0 -3.146543 -0.083920 1.032370 15 6 0 -1.161203 1.811057 0.627771 16 1 0 -2.085492 2.076582 1.130241 17 6 0 0.115922 2.155116 0.826734 18 1 0 0.626437 2.777227 1.555084 19 1 0 -1.230120 1.545689 -1.548852 20 1 0 1.086624 2.027506 -1.168074 21 8 0 2.746329 0.214213 -0.554694 22 8 0 -0.647609 -0.918032 -1.955516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202866 0.8653699 0.7208090 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 741.8175014760 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.04D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.008672 0.009404 0.009705 Ang= 1.84 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=206216512. 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) = -611.699640009 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0090 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 -0.000029948 0.001314316 0.000057754 2 6 0.000492676 -0.001578300 0.000078998 3 6 -0.000351987 0.000896814 -0.000959309 4 8 -0.000468408 -0.000638183 0.001034668 5 6 -0.000628912 -0.000576131 -0.001225292 6 8 0.000620976 0.000859246 0.000054664 7 6 -0.000160684 0.000179194 -0.000318985 8 1 0.000052135 -0.000018065 0.000016022 9 1 0.000046788 -0.000098531 0.000040421 10 1 -0.000020837 0.000008082 0.000130468 11 6 -0.000377751 -0.000655575 0.000719674 12 1 -0.000036519 -0.000019061 -0.000075146 13 1 0.000161922 0.000058506 -0.000026093 14 1 0.000260977 -0.000076298 -0.000235219 15 6 -0.000189574 -0.000532607 -0.000197394 16 1 0.000094398 0.000356536 0.000281405 17 6 -0.000014792 0.000970646 0.000334081 18 1 -0.000059451 -0.000189787 -0.000071726 19 1 0.000045495 -0.000257492 0.000076271 20 1 -0.000330189 0.000175705 -0.000200426 21 8 0.000295727 -0.000316153 0.000095634 22 8 0.000597957 0.000137139 0.000389531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578300 RMS 0.000484233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001566288 RMS 0.000399537 Search for a local minimum. Step number 20 out of a maximum of 117 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 18 19 20 DE= -5.39D-05 DEPred=-9.03D-05 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.5730D+00 8.2763D-01 Trust test= 5.97D-01 RLast= 2.76D-01 DXMaxT set to 9.35D-01 ITU= 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00176 0.00275 0.00595 0.00881 0.01089 Eigenvalues --- 0.01145 0.01689 0.01980 0.02733 0.03476 Eigenvalues --- 0.03928 0.04849 0.05132 0.05792 0.07077 Eigenvalues --- 0.07432 0.08442 0.09643 0.09941 0.10139 Eigenvalues --- 0.10553 0.10651 0.13958 0.15721 0.15868 Eigenvalues --- 0.15994 0.16016 0.16053 0.16132 0.16581 Eigenvalues --- 0.17229 0.20992 0.23400 0.24586 0.24785 Eigenvalues --- 0.25482 0.26661 0.27063 0.28965 0.29860 Eigenvalues --- 0.31110 0.31616 0.31996 0.32794 0.33748 Eigenvalues --- 0.33997 0.34191 0.34237 0.34316 0.34980 Eigenvalues --- 0.36956 0.37652 0.37946 0.39189 0.45083 Eigenvalues --- 0.48541 0.50754 0.52348 1.00940 1.02307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-3.84589275D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57670 0.70841 -0.28512 Iteration 1 RMS(Cart)= 0.03065303 RMS(Int)= 0.00058749 Iteration 2 RMS(Cart)= 0.00073876 RMS(Int)= 0.00002437 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00450 0.00088 -0.00226 0.00421 0.00197 3.00647 R2 2.90097 -0.00029 -0.00016 0.00002 -0.00014 2.90084 R3 2.87590 0.00015 -0.00044 0.00058 0.00009 2.87600 R4 2.07303 0.00004 -0.00042 -0.00011 -0.00053 2.07250 R5 2.86410 0.00051 -0.00080 0.00301 0.00221 2.86631 R6 2.87928 -0.00024 -0.00019 -0.00088 -0.00103 2.87825 R7 2.06606 0.00006 -0.00033 -0.00073 -0.00106 2.06500 R8 2.55581 0.00039 -0.00112 0.00249 0.00137 2.55718 R9 2.28647 -0.00025 0.00039 -0.00057 -0.00018 2.28629 R10 2.71809 0.00011 -0.00075 0.00150 0.00074 2.71884 R11 2.55071 0.00051 -0.00083 0.00185 0.00102 2.55173 R12 2.28632 -0.00035 -0.00015 -0.00057 -0.00073 2.28559 R13 2.69831 0.00061 -0.00052 0.00247 0.00195 2.70025 R14 2.05990 0.00001 -0.00008 0.00006 -0.00002 2.05988 R15 2.06522 -0.00009 0.00011 -0.00032 -0.00021 2.06501 R16 2.06483 0.00001 0.00005 -0.00021 -0.00016 2.06467 R17 2.06360 -0.00006 0.00007 -0.00031 -0.00024 2.06336 R18 2.06526 -0.00017 -0.00005 -0.00102 -0.00107 2.06419 R19 2.06878 0.00022 0.00017 0.00032 0.00049 2.06926 R20 2.05041 0.00022 -0.00020 0.00088 0.00068 2.05109 R21 2.52758 -0.00023 0.00062 -0.00054 0.00006 2.52764 R22 2.05115 0.00016 -0.00042 0.00082 0.00040 2.05156 A1 1.99951 0.00099 -0.00577 0.00636 0.00060 2.00011 A2 1.49281 -0.00034 0.00055 -0.00117 -0.00057 1.49224 A3 1.91149 -0.00020 0.00184 -0.00259 -0.00077 1.91073 A4 2.25090 -0.00043 0.00390 -0.00109 0.00282 2.25371 A5 1.81340 -0.00012 -0.00108 0.00038 -0.00074 1.81267 A6 1.96856 0.00019 0.00035 -0.00196 -0.00164 1.96693 A7 2.05946 0.00064 -0.00628 -0.00191 -0.00823 2.05122 A8 1.48251 -0.00004 0.00040 -0.00050 -0.00017 1.48234 A9 1.98389 -0.00013 0.00036 0.00230 0.00262 1.98651 A10 2.03928 -0.00047 0.00132 -0.00199 -0.00077 2.03851 A11 1.87150 -0.00030 0.00245 -0.00457 -0.00205 1.86945 A12 2.01142 0.00041 0.00114 0.00831 0.00944 2.02086 A13 1.94915 0.00026 0.00160 0.00206 0.00366 1.95281 A14 2.17497 -0.00053 -0.00107 -0.00107 -0.00214 2.17284 A15 2.15886 0.00025 -0.00048 -0.00099 -0.00147 2.15738 A16 2.01438 -0.00015 -0.00088 -0.00182 -0.00270 2.01168 A17 2.15646 -0.00157 -0.00120 -0.00398 -0.00518 2.15128 A18 2.05838 0.00114 -0.00051 0.00291 0.00240 2.06078 A19 2.06791 0.00042 0.00179 0.00099 0.00278 2.07069 A20 2.15308 -0.00149 -0.00044 -0.00414 -0.00458 2.14850 A21 1.84299 -0.00010 0.00024 0.00047 0.00070 1.84370 A22 1.92172 -0.00008 0.00003 -0.00007 -0.00004 1.92168 A23 1.92750 0.00007 -0.00021 0.00013 -0.00007 1.92742 A24 1.92891 0.00006 0.00060 0.00044 0.00103 1.92994 A25 1.93490 -0.00003 0.00002 -0.00111 -0.00109 1.93381 A26 1.90729 0.00009 -0.00064 0.00015 -0.00049 1.90679 A27 1.83562 0.00001 0.00023 -0.00002 0.00022 1.83584 A28 1.94212 0.00013 0.00133 -0.00111 0.00022 1.94234 A29 1.95090 -0.00046 0.00054 -0.00176 -0.00122 1.94968 A30 1.91272 0.00006 -0.00049 0.00131 0.00082 1.91354 A31 1.89733 0.00017 -0.00024 0.00052 0.00028 1.89761 A32 1.92260 0.00011 -0.00134 0.00110 -0.00024 1.92235 A33 2.30893 -0.00031 0.00166 -0.00142 0.00026 2.30919 A34 1.64875 0.00022 -0.00050 0.00065 0.00012 1.64887 A35 2.32067 0.00008 -0.00119 0.00110 -0.00009 2.32058 A36 1.65834 0.00017 -0.00053 0.00102 0.00053 1.65887 A37 2.28310 -0.00017 0.00230 -0.00033 0.00195 2.28505 A38 2.34109 -0.00002 -0.00171 -0.00091 -0.00264 2.33844 D1 -0.25784 0.00000 -0.00417 -0.00274 -0.00688 -0.26472 D2 -2.31376 0.00045 -0.00462 0.00016 -0.00446 -2.31821 D3 1.95558 0.00004 -0.00602 -0.00899 -0.01504 1.94054 D4 2.03090 -0.00038 -0.00111 -0.00273 -0.00380 2.02710 D5 -0.02501 0.00007 -0.00156 0.00017 -0.00138 -0.02640 D6 -2.03886 -0.00035 -0.00295 -0.00899 -0.01197 -2.05083 D7 -2.28678 -0.00032 -0.00043 -0.00539 -0.00579 -2.29257 D8 1.94048 0.00013 -0.00088 -0.00249 -0.00337 1.93712 D9 -0.07336 -0.00028 -0.00228 -0.01164 -0.01395 -0.08732 D10 2.05363 0.00033 -0.01021 0.00960 -0.00065 2.05298 D11 -1.12031 -0.00020 -0.00732 0.00669 -0.00066 -1.12097 D12 0.22031 0.00018 -0.00831 0.00595 -0.00234 0.21797 D13 -2.95363 -0.00035 -0.00542 0.00304 -0.00235 -2.95598 D14 -2.14484 0.00054 -0.01188 0.01012 -0.00175 -2.14659 D15 0.96441 0.00001 -0.00899 0.00721 -0.00177 0.96264 D16 3.07216 -0.00019 0.00132 0.00324 0.00457 3.07673 D17 0.02847 -0.00008 0.00176 -0.00020 0.00156 0.03003 D18 -1.14744 0.00068 -0.00448 0.01031 0.00584 -1.14160 D19 2.09206 0.00079 -0.00404 0.00687 0.00283 2.09489 D20 1.16431 0.00017 -0.00093 0.00666 0.00574 1.17004 D21 -1.87938 0.00027 -0.00049 0.00323 0.00274 -1.87665 D22 -0.72106 -0.00065 -0.02800 -0.02747 -0.05551 -0.77657 D23 2.44156 -0.00003 -0.03078 -0.02744 -0.05825 2.38331 D24 1.00752 -0.00061 -0.03067 -0.03048 -0.06108 0.94644 D25 -2.11305 0.00000 -0.03345 -0.03044 -0.06383 -2.17687 D26 -2.98751 -0.00072 -0.02556 -0.02477 -0.05036 -3.03787 D27 0.17511 -0.00010 -0.02835 -0.02473 -0.05311 0.12200 D28 0.02848 -0.00008 0.00176 -0.00018 0.00157 0.03006 D29 -3.07757 0.00020 0.00003 0.00571 0.00575 -3.07183 D30 -2.04684 -0.00069 0.00854 0.00260 0.01113 -2.03570 D31 1.13029 -0.00042 0.00681 0.00849 0.01531 1.14560 D32 2.01498 -0.00020 0.00242 0.00307 0.00550 2.02048 D33 -1.09108 0.00008 0.00069 0.00895 0.00967 -1.08141 D34 3.08573 0.00024 0.00505 -0.00864 -0.00359 3.08214 D35 -0.07666 -0.00038 0.00779 -0.00867 -0.00088 -0.07755 D36 3.11063 0.00009 -0.00202 0.00524 0.00323 3.11386 D37 -1.09001 0.00006 -0.00116 0.00599 0.00484 -1.08517 D38 1.01788 0.00016 -0.00207 0.00622 0.00415 1.02203 D39 -0.15805 0.00007 0.00537 -0.01766 -0.01230 -0.17036 D40 3.01605 0.00059 0.00247 -0.01477 -0.01228 3.00377 D41 -3.02043 -0.00002 0.00306 0.03403 0.03708 -2.98335 D42 -0.95078 0.00012 0.00330 0.03500 0.03830 -0.91248 D43 1.20692 0.00001 0.00292 0.03432 0.03725 1.24416 D44 -0.02973 0.00007 -0.00183 0.00015 -0.00166 -0.03140 D45 3.07439 -0.00023 0.00012 -0.00603 -0.00589 3.06850 D46 -3.07236 0.00022 -0.00165 -0.00309 -0.00473 -3.07709 D47 0.03176 -0.00008 0.00030 -0.00927 -0.00895 0.02281 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.114549 0.001800 NO RMS Displacement 0.030524 0.001200 NO Predicted change in Energy=-9.446601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.157093 -0.707175 -0.269608 2 6 0 -0.180099 -1.430312 -0.738792 3 6 0 -1.437565 -0.587199 -0.831423 4 8 0 -1.584059 0.220083 0.244677 5 6 0 1.103765 0.826298 -0.314466 6 8 0 1.231626 1.604129 0.781887 7 6 0 -2.714622 1.108607 0.196281 8 1 0 -2.698476 1.656211 1.138649 9 1 0 -2.617085 1.794916 -0.648457 10 1 0 -3.642171 0.540434 0.093569 11 6 0 1.226859 1.083810 2.112689 12 1 0 1.180842 1.960227 2.762290 13 1 0 0.354065 0.450792 2.287872 14 1 0 2.145040 0.529833 2.334264 15 6 0 1.094467 -1.635530 0.934738 16 1 0 1.765300 -1.789777 1.773941 17 6 0 -0.007593 -2.270081 0.520129 18 1 0 -0.578400 -3.113551 0.896087 19 1 0 1.971617 -0.961953 -0.958398 20 1 0 -0.082575 -1.967306 -1.685484 21 8 0 -2.230737 -0.637753 -1.743599 22 8 0 0.973093 1.360019 -1.391925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590956 0.000000 3 C 2.657496 1.516787 0.000000 4 O 2.939084 2.379521 1.353203 0.000000 5 C 1.535056 2.630712 2.953571 2.811500 0.000000 6 O 2.540340 3.676039 3.811728 3.183120 1.350318 7 C 4.301662 3.707328 2.358561 1.438746 3.862725 8 H 4.736475 4.403820 3.240982 2.025728 4.154195 9 H 4.544052 4.043409 2.664435 2.084450 3.859339 10 H 4.972058 4.069718 2.643379 2.088369 4.772014 11 C 2.981248 4.053552 4.308042 3.483784 2.443880 12 H 4.038317 5.060187 5.124472 4.124458 3.279964 13 H 2.920008 3.603412 3.743977 2.825631 2.734085 14 H 3.047356 4.323437 4.909623 4.285848 2.861454 15 C 1.521911 2.113607 3.260293 3.330763 2.760651 16 H 2.391242 3.198065 4.300287 4.194805 3.412173 17 C 2.103058 1.523106 2.589132 2.960074 3.393999 18 H 3.187699 2.380077 3.178822 3.542428 4.451689 19 H 1.096718 2.213022 3.432067 3.935407 2.089415 20 H 2.264820 1.092748 2.114264 3.280952 3.330363 21 O 3.695248 2.417210 1.209852 2.259938 3.912131 22 O 2.359395 3.089075 3.149142 3.242985 1.209484 6 7 8 9 10 6 O 0.000000 7 C 4.020118 0.000000 8 H 3.946605 1.090040 0.000000 9 H 4.110335 1.092755 1.794327 0.000000 10 H 5.035784 1.092574 1.796583 1.781889 0.000000 11 C 1.428913 4.382751 4.084685 4.785970 5.299015 12 H 2.012804 4.741762 4.216367 5.107326 5.692042 13 H 2.090046 3.771514 3.477320 4.388215 4.559924 14 H 2.097216 5.340624 5.114477 5.759765 6.205855 15 C 3.246162 4.752343 5.026286 5.296233 5.279974 16 H 3.575973 5.564113 5.674833 6.158193 6.123257 17 C 4.075989 4.341476 4.799915 4.969833 4.614228 18 H 5.054280 4.783282 5.225340 5.534880 4.835528 19 H 3.187625 5.251794 5.749970 5.362143 5.905795 20 H 4.535438 4.464297 5.286637 4.653330 4.703669 21 O 4.836535 2.654628 3.713274 2.695641 2.599126 22 O 2.202700 4.023040 4.468999 3.692054 4.917222 11 12 13 14 15 11 C 0.000000 12 H 1.091882 0.000000 13 H 1.092323 1.785225 0.000000 14 H 1.095008 1.777333 1.793319 0.000000 15 C 2.966463 4.034461 2.594591 2.784093 0.000000 16 H 2.943157 3.921857 2.697380 2.416352 1.085390 17 C 3.912634 4.933070 3.264791 3.970445 1.337570 18 H 4.728310 5.685145 3.938413 4.770716 2.232605 19 H 3.764490 4.796663 3.892376 3.618995 2.192501 20 H 5.044804 6.066666 4.671767 5.230330 2.891551 21 O 5.457995 6.220242 4.911098 6.094231 4.384750 22 O 3.524629 4.202489 3.840677 3.993389 3.794919 16 17 18 19 20 16 H 0.000000 17 C 2.223935 0.000000 18 H 2.831243 1.085637 0.000000 19 H 2.862435 2.795445 3.817208 0.000000 20 H 3.926039 2.227559 2.867791 2.399812 0.000000 21 O 5.446886 3.568099 3.978408 4.287356 2.526992 22 O 4.535584 4.218451 5.258799 2.564479 3.503100 21 22 21 O 0.000000 22 O 3.792004 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.892583 1.027030 -0.635866 2 6 0 0.630215 1.411641 -0.382289 3 6 0 1.606822 0.278703 -0.130630 4 8 0 1.107478 -0.635176 0.733453 5 6 0 -1.132515 -0.454962 -0.956070 6 8 0 -1.875807 -1.269973 -0.177204 7 6 0 1.944331 -1.782301 0.965345 8 1 0 1.411969 -2.391476 1.695882 9 1 0 2.088037 -2.336697 0.034696 10 1 0 2.917292 -1.472356 1.353929 11 6 0 -2.345033 -0.895678 1.119531 12 1 0 -2.761438 -1.809661 1.547840 13 1 0 -1.527784 -0.534898 1.748110 14 1 0 -3.137227 -0.141943 1.061618 15 6 0 -1.174628 1.789515 0.650711 16 1 0 -2.097271 2.036660 1.166191 17 6 0 0.100220 2.146124 0.842249 18 1 0 0.607075 2.770013 1.571952 19 1 0 -1.258525 1.550940 -1.527156 20 1 0 1.062465 2.041064 -1.164008 21 8 0 2.709508 0.202635 -0.622605 22 8 0 -0.656876 -0.901496 -1.974512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2139915 0.8636377 0.7271992 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 741.7931555475 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.96D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001192 -0.003982 -0.004911 Ang= -0.74 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=206216512. 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) = -611.699697307 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0090 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 -0.000170124 0.000921927 -0.000505540 2 6 -0.000285539 -0.000279610 0.001085281 3 6 -0.000481341 0.000356297 -0.001517937 4 8 0.000242283 -0.000450665 0.000639028 5 6 -0.000426343 -0.001046970 0.000269422 6 8 0.000316827 0.000655914 -0.000096488 7 6 -0.000132357 0.000105399 -0.000286467 8 1 0.000155634 -0.000011338 0.000047198 9 1 0.000025030 -0.000007328 0.000029488 10 1 -0.000044672 -0.000052932 0.000095240 11 6 -0.000146402 -0.000316119 0.000593875 12 1 0.000003128 0.000071246 -0.000045125 13 1 -0.000043728 0.000226779 0.000095126 14 1 0.000219845 0.000028509 -0.000317188 15 6 -0.000142880 -0.000577003 -0.000059918 16 1 0.000009152 0.000390999 0.000006838 17 6 0.000588613 0.000303461 -0.000000103 18 1 -0.000218483 0.000083266 -0.000133583 19 1 0.000136152 -0.000316068 -0.000089924 20 1 -0.000104845 -0.000190786 -0.000195535 21 8 0.000111458 -0.000304320 0.000124622 22 8 0.000388593 0.000409340 0.000261693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517937 RMS 0.000394702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882179 RMS 0.000277534 Search for a local minimum. Step number 21 out of a maximum of 117 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 18 19 20 21 DE= -5.73D-05 DEPred=-9.45D-05 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.5730D+00 4.8386D-01 Trust test= 6.07D-01 RLast= 1.61D-01 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00196 0.00331 0.00628 0.00911 0.01111 Eigenvalues --- 0.01228 0.01685 0.01990 0.02716 0.03516 Eigenvalues --- 0.03957 0.04850 0.05141 0.05915 0.07067 Eigenvalues --- 0.07695 0.08546 0.09496 0.09973 0.10155 Eigenvalues --- 0.10556 0.10649 0.14069 0.15505 0.15843 Eigenvalues --- 0.15993 0.16021 0.16038 0.16137 0.16580 Eigenvalues --- 0.17104 0.21083 0.23231 0.24457 0.25015 Eigenvalues --- 0.25875 0.26377 0.27116 0.28730 0.30045 Eigenvalues --- 0.30879 0.31816 0.31994 0.32231 0.33745 Eigenvalues --- 0.33949 0.34188 0.34235 0.34312 0.34911 Eigenvalues --- 0.37032 0.37576 0.37941 0.39238 0.45316 Eigenvalues --- 0.48805 0.50855 0.52964 1.00904 1.02282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.83126425D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02563 0.09248 -0.34286 0.22475 Iteration 1 RMS(Cart)= 0.01003797 RMS(Int)= 0.00005185 Iteration 2 RMS(Cart)= 0.00005285 RMS(Int)= 0.00002119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00647 0.00064 0.00193 -0.00041 0.00150 3.00797 R2 2.90084 -0.00001 0.00000 -0.00102 -0.00102 2.89981 R3 2.87600 -0.00002 0.00016 0.00016 0.00035 2.87635 R4 2.07250 0.00023 0.00025 0.00023 0.00048 2.07297 R5 2.86631 -0.00004 0.00025 -0.00055 -0.00029 2.86602 R6 2.87825 -0.00024 -0.00017 -0.00080 -0.00101 2.87725 R7 2.06500 0.00025 0.00046 0.00018 0.00064 2.06563 R8 2.55718 0.00015 0.00045 0.00040 0.00085 2.55803 R9 2.28629 -0.00015 -0.00020 -0.00016 -0.00036 2.28593 R10 2.71884 0.00002 0.00038 -0.00008 0.00029 2.71913 R11 2.55173 0.00060 0.00060 0.00167 0.00226 2.55399 R12 2.28559 -0.00009 0.00014 -0.00018 -0.00004 2.28555 R13 2.70025 0.00030 0.00025 0.00135 0.00160 2.70186 R14 2.05988 0.00004 0.00008 -0.00002 0.00006 2.05994 R15 2.06501 -0.00002 -0.00003 -0.00010 -0.00014 2.06487 R16 2.06467 0.00006 0.00002 0.00009 0.00011 2.06478 R17 2.06336 0.00003 0.00003 0.00002 0.00005 2.06341 R18 2.06419 -0.00008 0.00011 -0.00018 -0.00007 2.06412 R19 2.06926 0.00011 -0.00023 0.00008 -0.00014 2.06912 R20 2.05109 -0.00005 0.00003 -0.00021 -0.00018 2.05091 R21 2.52764 -0.00028 -0.00038 -0.00034 -0.00070 2.52694 R22 2.05156 0.00000 0.00017 -0.00011 0.00005 2.05161 A1 2.00011 0.00074 0.00481 0.00003 0.00484 2.00495 A2 1.49224 -0.00019 -0.00058 -0.00030 -0.00093 1.49131 A3 1.91073 -0.00024 -0.00110 0.00022 -0.00087 1.90986 A4 2.25371 -0.00039 -0.00364 0.00011 -0.00354 2.25017 A5 1.81267 0.00008 0.00057 0.00131 0.00190 1.81457 A6 1.96693 0.00002 0.00032 -0.00159 -0.00126 1.96567 A7 2.05122 0.00035 0.00487 -0.00339 0.00152 2.05274 A8 1.48234 -0.00014 -0.00020 0.00034 0.00020 1.48254 A9 1.98651 0.00002 -0.00202 0.00223 0.00024 1.98675 A10 2.03851 0.00003 0.00090 -0.00011 0.00087 2.03938 A11 1.86945 -0.00030 -0.00151 0.00045 -0.00112 1.86833 A12 2.02086 0.00011 -0.00180 0.00041 -0.00137 2.01949 A13 1.95281 -0.00088 -0.00112 -0.00270 -0.00382 1.94899 A14 2.17284 0.00019 0.00065 0.00057 0.00122 2.17406 A15 2.15738 0.00069 0.00045 0.00208 0.00253 2.15991 A16 2.01168 0.00011 0.00077 -0.00101 -0.00023 2.01145 A17 2.15128 0.00046 0.00092 0.00005 0.00097 2.15225 A18 2.06078 0.00033 0.00064 0.00083 0.00147 2.06225 A19 2.07069 -0.00081 -0.00157 -0.00106 -0.00263 2.06806 A20 2.14850 0.00045 0.00117 0.00132 0.00249 2.15100 A21 1.84370 -0.00026 -0.00025 -0.00126 -0.00151 1.84218 A22 1.92168 0.00003 0.00012 -0.00007 0.00005 1.92173 A23 1.92742 0.00003 0.00010 0.00006 0.00015 1.92758 A24 1.92994 0.00003 -0.00043 0.00050 0.00006 1.93000 A25 1.93381 0.00006 0.00003 0.00003 0.00006 1.93387 A26 1.90679 0.00010 0.00041 0.00069 0.00110 1.90790 A27 1.83584 -0.00010 -0.00034 -0.00024 -0.00058 1.83525 A28 1.94234 0.00022 -0.00071 0.00149 0.00078 1.94312 A29 1.94968 -0.00054 -0.00020 -0.00208 -0.00228 1.94740 A30 1.91354 -0.00005 0.00030 -0.00073 -0.00043 1.91310 A31 1.89761 0.00017 0.00010 0.00023 0.00033 1.89795 A32 1.92235 0.00028 0.00082 0.00123 0.00205 1.92441 A33 2.30919 -0.00032 -0.00149 -0.00080 -0.00232 2.30688 A34 1.64887 0.00011 0.00052 0.00002 0.00057 1.64944 A35 2.32058 0.00020 0.00098 0.00141 0.00237 2.32295 A36 1.65887 0.00022 0.00032 0.00001 0.00030 1.65917 A37 2.28505 -0.00036 -0.00163 -0.00079 -0.00241 2.28264 A38 2.33844 0.00014 0.00129 0.00087 0.00217 2.34062 D1 -0.26472 0.00041 0.00627 0.00050 0.00675 -0.25797 D2 -2.31821 0.00038 0.00435 0.00104 0.00538 -2.31283 D3 1.94054 0.00032 0.00657 0.00017 0.00676 1.94730 D4 2.02710 0.00008 0.00321 0.00047 0.00365 2.03075 D5 -0.02640 0.00005 0.00128 0.00100 0.00228 -0.02412 D6 -2.05083 -0.00001 0.00350 0.00014 0.00366 -2.04716 D7 -2.29257 0.00002 0.00327 -0.00132 0.00193 -2.29064 D8 1.93712 -0.00001 0.00135 -0.00078 0.00057 1.93768 D9 -0.08732 -0.00007 0.00357 -0.00165 0.00195 -0.08537 D10 2.05298 0.00039 -0.01005 0.01225 0.00223 2.05521 D11 -1.12097 -0.00010 -0.00972 0.00571 -0.00399 -1.12496 D12 0.21797 0.00023 -0.01119 0.01259 0.00138 0.21935 D13 -2.95598 -0.00026 -0.01086 0.00605 -0.00484 -2.96082 D14 -2.14659 0.00055 -0.00835 0.01340 0.00506 -2.14153 D15 0.96264 0.00006 -0.00802 0.00686 -0.00115 0.96149 D16 3.07673 -0.00014 -0.00123 0.00554 0.00429 3.08102 D17 0.03003 -0.00006 -0.00146 -0.00114 -0.00260 0.02744 D18 -1.14160 0.00055 0.00338 0.00535 0.00870 -1.13290 D19 2.09489 0.00062 0.00315 -0.00133 0.00181 2.09670 D20 1.17004 0.00021 0.00019 0.00552 0.00570 1.17575 D21 -1.87665 0.00028 -0.00003 -0.00116 -0.00119 -1.87784 D22 -0.77657 -0.00019 0.00723 -0.00812 -0.00085 -0.77742 D23 2.38331 0.00008 0.00858 -0.00557 0.00305 2.38635 D24 0.94644 -0.00013 0.01065 -0.00977 0.00083 0.94727 D25 -2.17687 0.00013 0.01200 -0.00722 0.00473 -2.17214 D26 -3.03787 -0.00023 0.00743 -0.00885 -0.00141 -3.03928 D27 0.12200 0.00004 0.00877 -0.00630 0.00249 0.12449 D28 0.03006 -0.00006 -0.00146 -0.00114 -0.00259 0.02747 D29 -3.07183 0.00005 -0.00085 -0.00349 -0.00436 -3.07618 D30 -2.03570 -0.00039 -0.00712 0.00255 -0.00456 -2.04027 D31 1.14560 -0.00028 -0.00652 0.00019 -0.00633 1.13927 D32 2.02048 -0.00009 -0.00393 0.00157 -0.00238 2.01810 D33 -1.08141 0.00002 -0.00333 -0.00079 -0.00415 -1.08556 D34 3.08214 0.00010 -0.00238 0.00341 0.00103 3.08316 D35 -0.07755 -0.00017 -0.00372 0.00087 -0.00285 -0.08040 D36 3.11386 0.00010 0.00243 0.00802 0.01045 3.12430 D37 -1.08517 0.00000 0.00183 0.00784 0.00967 -1.07550 D38 1.02203 0.00017 0.00249 0.00869 0.01118 1.03321 D39 -0.17036 -0.00005 0.01020 -0.01070 -0.00048 -0.17084 D40 3.00377 0.00042 0.00985 -0.00415 0.00568 3.00945 D41 -2.98335 -0.00019 -0.01410 0.00155 -0.01256 -2.99591 D42 -0.91248 -0.00019 -0.01432 0.00131 -0.01301 -0.92550 D43 1.24416 -0.00005 -0.01392 0.00248 -0.01144 1.23273 D44 -0.03140 0.00005 0.00151 0.00119 0.00269 -0.02871 D45 3.06850 -0.00008 0.00078 0.00360 0.00438 3.07288 D46 -3.07709 0.00018 0.00150 -0.00536 -0.00389 -3.08097 D47 0.02281 0.00005 0.00078 -0.00295 -0.00220 0.02061 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.050420 0.001800 NO RMS Displacement 0.010042 0.001200 NO Predicted change in Energy=-2.198201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154357 -0.703823 -0.271396 2 6 0 -0.182172 -1.430056 -0.740386 3 6 0 -1.441374 -0.590382 -0.837996 4 8 0 -1.587822 0.217867 0.237950 5 6 0 1.103441 0.829368 -0.309686 6 8 0 1.236830 1.604199 0.789604 7 6 0 -2.719967 1.104642 0.189852 8 1 0 -2.696113 1.660108 1.127482 9 1 0 -2.629289 1.783764 -0.661340 10 1 0 -3.647729 0.534515 0.100064 11 6 0 1.236228 1.082704 2.120867 12 1 0 1.207524 1.959586 2.770879 13 1 0 0.356528 0.461658 2.303935 14 1 0 2.149938 0.517671 2.332406 15 6 0 1.092803 -1.632969 0.932633 16 1 0 1.763412 -1.782370 1.772766 17 6 0 -0.009757 -2.267013 0.519777 18 1 0 -0.583558 -3.108142 0.896503 19 1 0 1.969183 -0.958959 -0.960097 20 1 0 -0.083070 -1.970129 -1.685550 21 8 0 -2.235129 -0.647067 -1.749051 22 8 0 0.976124 1.369551 -1.384299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.591752 0.000000 3 C 2.659271 1.516631 0.000000 4 O 2.937429 2.376688 1.353652 0.000000 5 C 1.534514 2.635014 2.961568 2.813670 0.000000 6 O 2.541553 3.682545 3.825970 3.194510 1.351515 7 C 4.300428 3.705462 2.358894 1.438902 3.865717 8 H 4.729815 4.399766 3.240707 2.024756 4.146347 9 H 4.544901 4.040207 2.660624 2.084566 3.868826 10 H 4.973077 4.071361 2.648273 2.088659 4.777913 11 C 2.986855 4.063568 4.327082 3.502653 2.447324 12 H 4.043763 5.074437 5.151988 4.154909 3.283003 13 H 2.937211 3.624454 3.769744 2.847494 2.743010 14 H 3.043520 4.321391 4.916986 4.295052 2.858839 15 C 1.522099 2.113226 3.262540 3.330754 2.758001 16 H 2.390148 3.197710 4.302042 4.193730 3.404899 17 C 2.103492 1.522574 2.589240 2.957083 3.393346 18 H 3.188273 2.378337 3.175445 3.536180 4.450263 19 H 1.096971 2.213263 3.432587 3.933512 2.090612 20 H 2.265963 1.093085 2.113537 3.278941 3.337363 21 O 3.698013 2.417667 1.209661 2.261701 3.923988 22 O 2.359915 3.097430 3.159759 3.245287 1.209463 6 7 8 9 10 6 O 0.000000 7 C 4.033051 0.000000 8 H 3.947826 1.090074 0.000000 9 H 4.133323 1.092684 1.794336 0.000000 10 H 5.047634 1.092634 1.796697 1.782577 0.000000 11 C 1.429761 4.402361 4.096769 4.813978 5.313868 12 H 2.013109 4.776800 4.246036 5.150939 5.721675 13 H 2.091299 3.787823 3.484099 4.410888 4.571261 14 H 2.096318 5.352668 5.122618 5.779838 6.212614 15 C 3.243525 4.752205 5.023764 5.297998 5.278617 16 H 3.565493 5.562477 5.670486 6.159384 6.119341 17 C 4.075913 4.338450 4.796675 4.966466 4.610808 18 H 5.052860 4.776102 5.220387 5.526539 4.826221 19 H 3.188664 5.250616 5.743038 5.362624 5.907970 20 H 4.543605 4.463695 5.283915 4.650156 4.708338 21 O 4.854633 2.657611 3.716181 2.692102 2.609750 22 O 2.202018 4.026067 4.458564 3.700438 4.927538 11 12 13 14 15 11 C 0.000000 12 H 1.091908 0.000000 13 H 1.092285 1.784943 0.000000 14 H 1.094932 1.777505 1.794510 0.000000 15 C 2.967718 4.037173 2.609604 2.775275 0.000000 16 H 2.933896 3.912477 2.701319 2.398496 1.085293 17 C 3.916194 4.940990 3.280706 3.962874 1.337199 18 H 4.730104 5.692375 3.950708 4.762387 2.233299 19 H 3.768017 4.797731 3.908033 3.612989 2.191976 20 H 5.054616 6.080136 4.692848 5.226800 2.889851 21 O 5.478931 6.251101 4.936867 6.102763 4.386178 22 O 3.526489 4.203236 3.848538 3.989666 3.794326 16 17 18 19 20 16 H 0.000000 17 C 2.224633 0.000000 18 H 2.834392 1.085664 0.000000 19 H 2.861623 2.795932 3.818696 0.000000 20 H 3.924882 2.226428 2.865756 2.400102 0.000000 21 O 5.447975 3.567083 3.972849 4.289052 2.527031 22 O 4.530064 4.221618 5.261596 2.566724 3.516547 21 22 21 O 0.000000 22 O 3.809453 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.883624 1.027848 -0.639646 2 6 0 0.640955 1.407077 -0.383677 3 6 0 1.615015 0.272082 -0.132353 4 8 0 1.108924 -0.638816 0.731656 5 6 0 -1.136546 -0.452766 -0.953568 6 8 0 -1.891220 -1.258486 -0.173904 7 6 0 1.940400 -1.789266 0.967353 8 1 0 1.397122 -2.399569 1.688907 9 1 0 2.092604 -2.339913 0.035914 10 1 0 2.909503 -1.483844 1.369106 11 6 0 -2.363845 -0.877809 1.120672 12 1 0 -2.801617 -1.784713 1.542741 13 1 0 -1.545313 -0.535084 1.757564 14 1 0 -3.141026 -0.109277 1.055669 15 6 0 -1.163842 1.794486 0.645083 16 1 0 -2.087023 2.042749 1.158856 17 6 0 0.112324 2.143166 0.839824 18 1 0 0.623479 2.761829 1.571017 19 1 0 -1.245416 1.553266 -1.532052 20 1 0 1.076596 2.036344 -1.164109 21 8 0 2.719264 0.194711 -0.620130 22 8 0 -0.667459 -0.908747 -1.970839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164806 0.8593839 0.7243104 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 741.2476741050 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.95D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001020 0.000220 0.002741 Ang= 0.34 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=206216512. 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) = -611.699733342 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0090 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 -0.000111558 0.000150186 -0.000233540 2 6 -0.000140688 -0.000075133 0.000326976 3 6 0.000019857 0.000088740 -0.000389361 4 8 -0.000227366 -0.000267435 -0.000053948 5 6 0.000002938 -0.000270919 0.000360235 6 8 -0.000062349 0.000061242 -0.000059069 7 6 0.000092402 0.000095349 -0.000031895 8 1 -0.000003323 0.000048946 -0.000001962 9 1 -0.000048704 -0.000003320 0.000004141 10 1 -0.000034911 -0.000029021 0.000038870 11 6 0.000137681 -0.000047091 -0.000124335 12 1 0.000007407 0.000055714 -0.000065726 13 1 -0.000020996 0.000001154 -0.000015156 14 1 0.000052026 -0.000043178 -0.000053092 15 6 0.000011350 0.000019357 0.000189037 16 1 -0.000022786 0.000064207 0.000003295 17 6 0.000157713 0.000069504 -0.000045996 18 1 -0.000022041 0.000014852 -0.000045800 19 1 0.000049062 -0.000029224 -0.000061844 20 1 0.000067743 -0.000082609 -0.000071096 21 8 0.000039537 0.000063042 0.000155156 22 8 0.000057007 0.000115638 0.000175111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389361 RMS 0.000121690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287454 RMS 0.000109561 Search for a local minimum. Step number 22 out of a maximum of 117 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 18 19 20 21 22 DE= -3.60D-05 DEPred=-2.20D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 1.5730D+00 1.1750D-01 Trust test= 1.64D+00 RLast= 3.92D-02 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00232 0.00338 0.00526 0.00900 0.01089 Eigenvalues --- 0.01199 0.01667 0.01994 0.02779 0.03508 Eigenvalues --- 0.03999 0.04892 0.05239 0.05910 0.07086 Eigenvalues --- 0.07102 0.07887 0.09543 0.09948 0.10148 Eigenvalues --- 0.10567 0.10664 0.12015 0.15172 0.15861 Eigenvalues --- 0.15991 0.16024 0.16070 0.16139 0.16590 Eigenvalues --- 0.16695 0.21101 0.23289 0.24126 0.25029 Eigenvalues --- 0.25385 0.26378 0.27109 0.28718 0.30062 Eigenvalues --- 0.30985 0.31698 0.32002 0.32420 0.33758 Eigenvalues --- 0.33969 0.34185 0.34241 0.34313 0.34795 Eigenvalues --- 0.37053 0.37686 0.37946 0.39945 0.45823 Eigenvalues --- 0.49011 0.50970 0.53915 1.00833 1.02259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.90469297D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19332 -0.04429 -0.02980 -0.21613 0.09690 Iteration 1 RMS(Cart)= 0.00943657 RMS(Int)= 0.00002645 Iteration 2 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00797 0.00016 0.00136 -0.00039 0.00097 3.00894 R2 2.89981 -0.00014 -0.00018 -0.00100 -0.00118 2.89863 R3 2.87635 0.00002 0.00021 0.00012 0.00035 2.87670 R4 2.07297 0.00008 0.00015 0.00019 0.00034 2.07331 R5 2.86602 0.00015 0.00049 0.00013 0.00063 2.86665 R6 2.87725 -0.00003 -0.00032 -0.00030 -0.00063 2.87662 R7 2.06563 0.00011 0.00010 0.00024 0.00034 2.06597 R8 2.55803 -0.00010 0.00070 -0.00038 0.00032 2.55835 R9 2.28593 -0.00015 -0.00022 -0.00014 -0.00036 2.28557 R10 2.71913 0.00007 0.00040 0.00004 0.00044 2.71957 R11 2.55399 -0.00023 0.00086 -0.00009 0.00077 2.55477 R12 2.28555 -0.00011 -0.00006 -0.00019 -0.00025 2.28530 R13 2.70186 -0.00023 0.00075 -0.00034 0.00041 2.70227 R14 2.05994 0.00002 0.00004 0.00003 0.00007 2.06001 R15 2.06487 -0.00001 -0.00009 -0.00008 -0.00017 2.06470 R16 2.06478 0.00004 -0.00001 0.00018 0.00017 2.06495 R17 2.06341 0.00000 -0.00004 0.00001 -0.00003 2.06338 R18 2.06412 0.00001 -0.00015 0.00017 0.00002 2.06414 R19 2.06912 0.00006 -0.00002 0.00012 0.00010 2.06922 R20 2.05091 -0.00002 0.00012 -0.00020 -0.00008 2.05082 R21 2.52694 -0.00001 -0.00032 0.00001 -0.00030 2.52664 R22 2.05161 -0.00002 0.00019 -0.00017 0.00002 2.05163 A1 2.00495 0.00024 0.00301 -0.00088 0.00214 2.00709 A2 1.49131 0.00002 -0.00047 0.00020 -0.00028 1.49104 A3 1.90986 -0.00011 -0.00086 -0.00006 -0.00093 1.90893 A4 2.25017 -0.00023 -0.00166 -0.00020 -0.00187 2.24831 A5 1.81457 0.00003 0.00059 0.00065 0.00125 1.81582 A6 1.96567 0.00006 -0.00053 0.00007 -0.00046 1.96521 A7 2.05274 0.00019 0.00121 -0.00180 -0.00057 2.05216 A8 1.48254 -0.00008 -0.00011 -0.00008 -0.00016 1.48238 A9 1.98675 -0.00007 0.00011 0.00015 0.00027 1.98702 A10 2.03938 0.00005 -0.00017 0.00069 0.00055 2.03993 A11 1.86833 -0.00011 -0.00130 0.00081 -0.00051 1.86783 A12 2.01949 0.00004 0.00062 -0.00007 0.00056 2.02005 A13 1.94899 0.00008 -0.00073 -0.00009 -0.00082 1.94817 A14 2.17406 0.00007 0.00026 0.00046 0.00072 2.17478 A15 2.15991 -0.00015 0.00045 -0.00036 0.00008 2.16000 A16 2.01145 0.00014 -0.00013 0.00005 -0.00008 2.01137 A17 2.15225 0.00000 -0.00016 -0.00030 -0.00046 2.15179 A18 2.06225 0.00021 0.00084 0.00076 0.00160 2.06385 A19 2.06806 -0.00022 -0.00073 -0.00045 -0.00118 2.06688 A20 2.15100 -0.00020 0.00006 -0.00094 -0.00088 2.15012 A21 1.84218 0.00003 -0.00028 0.00012 -0.00016 1.84203 A22 1.92173 0.00007 0.00001 0.00042 0.00043 1.92216 A23 1.92758 -0.00003 0.00008 -0.00033 -0.00024 1.92733 A24 1.93000 -0.00004 -0.00003 0.00010 0.00006 1.93007 A25 1.93387 -0.00002 -0.00015 -0.00027 -0.00042 1.93345 A26 1.90790 -0.00001 0.00035 -0.00003 0.00032 1.90822 A27 1.83525 -0.00011 -0.00018 -0.00051 -0.00069 1.83456 A28 1.94312 0.00000 -0.00023 0.00013 -0.00010 1.94302 A29 1.94740 -0.00007 -0.00078 -0.00016 -0.00094 1.94646 A30 1.91310 0.00006 0.00019 -0.00006 0.00013 1.91324 A31 1.89795 0.00008 0.00018 0.00031 0.00049 1.89844 A32 1.92441 0.00004 0.00079 0.00026 0.00105 1.92546 A33 2.30688 0.00000 -0.00099 0.00028 -0.00073 2.30614 A34 1.64944 -0.00005 0.00031 -0.00040 -0.00008 1.64935 A35 2.32295 0.00004 0.00086 0.00028 0.00113 2.32408 A36 1.65917 0.00011 0.00031 0.00026 0.00056 1.65973 A37 2.28264 -0.00011 -0.00094 -0.00028 -0.00122 2.28142 A38 2.34062 0.00000 0.00061 0.00004 0.00065 2.34127 D1 -0.25797 0.00020 0.00206 0.00061 0.00266 -0.25531 D2 -2.31283 0.00015 0.00204 0.00017 0.00221 -2.31062 D3 1.94730 0.00015 0.00136 0.00026 0.00164 1.94894 D4 2.03075 0.00003 0.00079 0.00023 0.00101 2.03176 D5 -0.02412 -0.00003 0.00077 -0.00020 0.00057 -0.02355 D6 -2.04716 -0.00003 0.00010 -0.00011 -0.00001 -2.04717 D7 -2.29064 0.00009 0.00001 0.00037 0.00038 -2.29026 D8 1.93768 0.00004 -0.00001 -0.00006 -0.00007 1.93761 D9 -0.08537 0.00004 -0.00069 0.00003 -0.00064 -0.08601 D10 2.05521 0.00022 0.00174 0.00561 0.00736 2.06257 D11 -1.12496 0.00009 -0.00015 0.00602 0.00588 -1.11909 D12 0.21935 0.00012 0.00072 0.00630 0.00701 0.22637 D13 -2.96082 -0.00001 -0.00117 0.00670 0.00553 -2.95529 D14 -2.14153 0.00024 0.00274 0.00550 0.00824 -2.13329 D15 0.96149 0.00011 0.00085 0.00591 0.00676 0.96824 D16 3.08102 -0.00007 0.00103 0.00199 0.00301 3.08403 D17 0.02744 0.00003 -0.00088 0.00023 -0.00065 0.02679 D18 -1.13290 0.00019 0.00404 0.00094 0.00497 -1.12794 D19 2.09670 0.00029 0.00213 -0.00083 0.00131 2.09801 D20 1.17575 0.00005 0.00220 0.00197 0.00416 1.17990 D21 -1.87784 0.00014 0.00029 0.00020 0.00049 -1.87734 D22 -0.77742 -0.00011 -0.00046 -0.00260 -0.00304 -0.78046 D23 2.38635 -0.00004 0.00075 -0.00306 -0.00230 2.38406 D24 0.94727 -0.00006 0.00012 -0.00334 -0.00325 0.94402 D25 -2.17214 0.00000 0.00132 -0.00381 -0.00251 -2.17465 D26 -3.03928 -0.00006 -0.00040 -0.00207 -0.00246 -3.04174 D27 0.12449 0.00000 0.00081 -0.00253 -0.00172 0.12277 D28 0.02747 0.00003 -0.00088 0.00023 -0.00064 0.02683 D29 -3.07618 0.00008 -0.00011 -0.00041 -0.00052 -3.07670 D30 -2.04027 -0.00016 -0.00220 0.00220 0.00000 -2.04027 D31 1.13927 -0.00011 -0.00143 0.00156 0.00012 1.13939 D32 2.01810 -0.00008 -0.00071 0.00036 -0.00036 2.01774 D33 -1.08556 -0.00004 0.00006 -0.00028 -0.00023 -1.08579 D34 3.08316 0.00002 -0.00186 -0.00031 -0.00217 3.08099 D35 -0.08040 -0.00005 -0.00305 0.00016 -0.00289 -0.08329 D36 3.12430 0.00005 0.00327 0.01117 0.01445 3.13875 D37 -1.07550 0.00006 0.00308 0.01158 0.01466 -1.06084 D38 1.03321 0.00007 0.00357 0.01160 0.01517 1.04839 D39 -0.17084 0.00015 -0.00207 0.00441 0.00235 -0.16849 D40 3.00945 0.00027 -0.00019 0.00397 0.00378 3.01323 D41 -2.99591 -0.00003 0.00062 -0.00588 -0.00526 -3.00117 D42 -0.92550 -0.00003 0.00062 -0.00619 -0.00556 -0.93106 D43 1.23273 -0.00003 0.00091 -0.00586 -0.00495 1.22777 D44 -0.02871 -0.00003 0.00091 -0.00024 0.00067 -0.02804 D45 3.07288 -0.00009 0.00005 0.00043 0.00047 3.07335 D46 -3.08097 0.00007 -0.00086 -0.00203 -0.00290 -3.08388 D47 0.02061 0.00002 -0.00172 -0.00137 -0.00310 0.01751 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.040510 0.001800 NO RMS Displacement 0.009429 0.001200 NO Predicted change in Energy=-8.940122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151260 -0.700348 -0.269226 2 6 0 -0.183131 -1.429893 -0.740896 3 6 0 -1.443492 -0.591827 -0.842460 4 8 0 -1.594665 0.214320 0.234619 5 6 0 1.099408 0.832251 -0.304865 6 8 0 1.239136 1.605200 0.795465 7 6 0 -2.726273 1.101949 0.182865 8 1 0 -2.697906 1.665999 1.115270 9 1 0 -2.638876 1.773050 -0.674892 10 1 0 -3.654961 0.531696 0.102871 11 6 0 1.249397 1.079533 2.125278 12 1 0 1.228960 1.954920 2.777586 13 1 0 0.369591 0.460474 2.314534 14 1 0 2.164037 0.511908 2.325840 15 6 0 1.088879 -1.629510 0.934979 16 1 0 1.757153 -1.775124 1.777577 17 6 0 -0.011806 -2.265169 0.520126 18 1 0 -0.585735 -3.106830 0.895501 19 1 0 1.967720 -0.955070 -0.956429 20 1 0 -0.081153 -1.970229 -1.685813 21 8 0 -2.234164 -0.648294 -1.755956 22 8 0 0.967010 1.375716 -1.377057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592265 0.000000 3 C 2.659532 1.516964 0.000000 4 O 2.937785 2.376445 1.353819 0.000000 5 C 1.533890 2.636726 2.963671 2.816187 0.000000 6 O 2.541032 3.687145 3.834869 3.206169 1.351925 7 C 4.299758 3.705553 2.359173 1.439132 3.866064 8 H 4.725728 4.399317 3.240994 2.024861 4.139023 9 H 4.543940 4.036568 2.655121 2.085001 3.872568 10 H 4.975555 4.075951 2.654534 2.088758 4.781277 11 C 2.985173 4.069927 4.341955 3.523049 2.447292 12 H 4.042222 5.082389 5.170364 4.179621 3.283089 13 H 2.938424 3.635195 3.789621 2.871400 2.744468 14 H 3.038034 4.322575 4.926523 4.311566 2.855988 15 C 1.522282 2.113389 3.263278 3.330408 2.756373 16 H 2.389906 3.197904 4.302199 4.192050 3.401117 17 C 2.103441 1.522240 2.589680 2.955473 3.392554 18 H 3.188243 2.377394 3.175137 3.533375 4.449376 19 H 1.097150 2.213159 3.432390 3.934038 2.091177 20 H 2.266750 1.093266 2.113576 3.278876 3.339856 21 O 3.697860 2.418260 1.209473 2.261737 3.925606 22 O 2.360356 3.098220 3.157141 3.241684 1.209330 6 7 8 9 10 6 O 0.000000 7 C 4.043885 0.000000 8 H 3.950477 1.090109 0.000000 9 H 4.150794 1.092595 1.794331 0.000000 10 H 5.058091 1.092725 1.796539 1.782780 0.000000 11 C 1.429977 4.424865 4.116462 4.841548 5.333197 12 H 2.012762 4.806663 4.273997 5.187759 5.747379 13 H 2.091430 3.813119 3.507287 4.439639 4.592771 14 H 2.095896 5.371743 5.141585 5.801969 6.229183 15 C 3.241202 4.752045 5.023209 5.297665 5.278943 16 H 3.558016 5.560734 5.668115 6.158669 6.116947 17 C 4.076816 4.338152 4.798272 4.963545 4.611848 18 H 5.054047 4.775309 5.223932 5.522206 4.825690 19 H 3.186684 5.250037 5.738467 5.361215 5.911610 20 H 4.547922 4.463955 5.283523 4.645002 4.714989 21 O 4.863311 2.657922 3.716847 2.682424 2.620359 22 O 2.201492 4.018538 4.441573 3.695040 4.925969 11 12 13 14 15 11 C 0.000000 12 H 1.091892 0.000000 13 H 1.092296 1.785022 0.000000 14 H 1.094983 1.777843 1.795219 0.000000 15 C 2.963358 4.032737 2.605491 2.770583 0.000000 16 H 2.920235 3.897721 2.685433 2.386768 1.085249 17 C 3.918441 4.944167 3.285498 3.963212 1.337039 18 H 4.733466 5.697077 3.956256 4.764702 2.233465 19 H 3.761983 4.791313 3.906019 3.600536 2.191952 20 H 5.059232 6.086471 4.702581 5.224485 2.890262 21 O 5.494048 6.270802 4.957600 6.111571 4.387087 22 O 3.526162 4.202994 3.849990 3.986287 3.793645 16 17 18 19 20 16 H 0.000000 17 C 2.224982 0.000000 18 H 2.835600 1.085677 0.000000 19 H 2.862100 2.795550 3.818357 0.000000 20 H 3.925876 2.226649 2.865248 2.400089 0.000000 21 O 5.448506 3.568433 3.973908 4.288261 2.527428 22 O 4.528116 4.220596 5.260110 2.571170 3.519847 21 22 21 O 0.000000 22 O 3.806270 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.880443 1.023130 -0.644310 2 6 0 0.643832 1.405349 -0.387794 3 6 0 1.618777 0.271621 -0.132212 4 8 0 1.113030 -0.634846 0.736905 5 6 0 -1.134530 -0.458205 -0.950749 6 8 0 -1.898159 -1.256721 -0.171683 7 6 0 1.943298 -1.785838 0.975599 8 1 0 1.393678 -2.399410 1.689591 9 1 0 2.104973 -2.332677 0.043617 10 1 0 2.908129 -1.481148 1.388289 11 6 0 -2.382163 -0.863707 1.115219 12 1 0 -2.830273 -1.765065 1.538277 13 1 0 -1.568125 -0.522169 1.758496 14 1 0 -3.153639 -0.090762 1.035416 15 6 0 -1.162863 1.794558 0.637283 16 1 0 -2.087069 2.041374 1.149815 17 6 0 0.112726 2.144562 0.832331 18 1 0 0.623303 2.765824 1.561742 19 1 0 -1.241083 1.545672 -1.539088 20 1 0 1.080022 2.032234 -1.170089 21 8 0 2.722702 0.191918 -0.619881 22 8 0 -0.660289 -0.923187 -1.961375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195859 0.8570558 0.7223545 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 741.0294067409 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.95D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002280 0.001062 0.000478 Ang= 0.29 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=206216512. 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) = -611.699743650 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0090 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 -0.000029470 -0.000304812 -0.000227382 2 6 -0.000136790 0.000285643 0.000112575 3 6 0.000190859 0.000075381 0.000164105 4 8 -0.000233396 -0.000107204 -0.000201236 5 6 -0.000016701 0.000163410 0.000473181 6 8 -0.000154320 -0.000258255 -0.000027132 7 6 0.000161181 -0.000039540 0.000061139 8 1 -0.000005057 0.000018070 -0.000011584 9 1 -0.000037410 -0.000006546 -0.000021104 10 1 -0.000023187 -0.000008384 -0.000002447 11 6 0.000243515 0.000237814 -0.000324618 12 1 0.000012557 0.000009067 0.000006311 13 1 0.000010409 -0.000043430 0.000026558 14 1 -0.000059957 -0.000027461 0.000069873 15 6 0.000022080 0.000200673 0.000165407 16 1 -0.000036863 -0.000123619 -0.000052400 17 6 -0.000034274 -0.000170975 -0.000080751 18 1 0.000029848 0.000014409 0.000022954 19 1 0.000034351 0.000086852 -0.000012187 20 1 0.000119259 -0.000059587 0.000041508 21 8 -0.000035707 0.000048582 -0.000072985 22 8 -0.000020928 0.000009912 -0.000109784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473181 RMS 0.000135946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344240 RMS 0.000090238 Search for a local minimum. Step number 23 out of a maximum of 117 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 18 19 20 21 22 23 DE= -1.03D-05 DEPred=-8.94D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 1.5730D+00 1.0444D-01 Trust test= 1.15D+00 RLast= 3.48D-02 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00214 0.00336 0.00387 0.00930 0.01089 Eigenvalues --- 0.01168 0.01708 0.01993 0.02709 0.03522 Eigenvalues --- 0.04040 0.04905 0.05262 0.05917 0.06171 Eigenvalues --- 0.07114 0.07825 0.09934 0.10081 0.10336 Eigenvalues --- 0.10572 0.10672 0.12132 0.15076 0.15877 Eigenvalues --- 0.15997 0.16038 0.16060 0.16178 0.16595 Eigenvalues --- 0.17077 0.21079 0.23088 0.24646 0.25076 Eigenvalues --- 0.25929 0.26605 0.27233 0.29103 0.30236 Eigenvalues --- 0.31149 0.31945 0.32005 0.32538 0.33760 Eigenvalues --- 0.34032 0.34185 0.34241 0.34319 0.34833 Eigenvalues --- 0.37308 0.37828 0.37970 0.40104 0.48293 Eigenvalues --- 0.49833 0.51133 0.56582 1.01209 1.02578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.02696224D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27797 -0.16851 -0.07928 0.01223 -0.04241 Iteration 1 RMS(Cart)= 0.00987167 RMS(Int)= 0.00002233 Iteration 2 RMS(Cart)= 0.00004267 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00894 -0.00009 0.00047 -0.00036 0.00012 3.00906 R2 2.89863 0.00008 -0.00042 -0.00020 -0.00062 2.89801 R3 2.87670 0.00005 0.00018 0.00029 0.00047 2.87716 R4 2.07331 0.00001 0.00014 0.00007 0.00022 2.07353 R5 2.86665 -0.00002 0.00029 -0.00012 0.00018 2.86682 R6 2.87662 0.00004 -0.00026 -0.00020 -0.00046 2.87615 R7 2.06597 0.00000 0.00009 -0.00001 0.00008 2.06605 R8 2.55835 -0.00021 0.00031 -0.00034 -0.00003 2.55832 R9 2.28557 0.00008 -0.00016 0.00004 -0.00013 2.28545 R10 2.71957 -0.00010 0.00022 -0.00026 -0.00004 2.71953 R11 2.55477 -0.00025 0.00051 -0.00008 0.00043 2.55520 R12 2.28530 0.00010 -0.00010 0.00004 -0.00006 2.28524 R13 2.70227 -0.00027 0.00039 -0.00040 -0.00001 2.70225 R14 2.06001 0.00000 0.00002 -0.00001 0.00002 2.06002 R15 2.06470 0.00001 -0.00008 -0.00006 -0.00014 2.06456 R16 2.06495 0.00002 0.00004 0.00012 0.00016 2.06511 R17 2.06338 0.00001 -0.00003 -0.00002 -0.00004 2.06333 R18 2.06414 0.00002 -0.00005 0.00017 0.00011 2.06425 R19 2.06922 -0.00002 0.00005 0.00002 0.00006 2.06928 R20 2.05082 -0.00005 0.00001 -0.00011 -0.00011 2.05072 R21 2.52664 0.00007 -0.00018 0.00002 -0.00016 2.52648 R22 2.05163 -0.00002 0.00006 -0.00002 0.00004 2.05167 A1 2.00709 -0.00002 0.00109 -0.00115 -0.00006 2.00703 A2 1.49104 0.00004 -0.00017 -0.00004 -0.00021 1.49083 A3 1.90893 -0.00002 -0.00045 0.00045 0.00000 1.90893 A4 2.24831 0.00001 -0.00070 0.00038 -0.00032 2.24799 A5 1.81582 -0.00004 0.00058 0.00020 0.00079 1.81660 A6 1.96521 0.00003 -0.00044 0.00007 -0.00037 1.96484 A7 2.05216 0.00008 -0.00027 -0.00065 -0.00092 2.05124 A8 1.48238 0.00002 -0.00005 0.00017 0.00011 1.48249 A9 1.98702 -0.00010 0.00053 -0.00026 0.00027 1.98729 A10 2.03993 0.00006 -0.00016 0.00022 0.00006 2.03999 A11 1.86783 0.00000 -0.00042 0.00062 0.00020 1.86803 A12 2.02005 -0.00006 0.00052 -0.00028 0.00023 2.02028 A13 1.94817 0.00015 -0.00054 -0.00022 -0.00076 1.94741 A14 2.17478 -0.00005 0.00030 0.00008 0.00037 2.17515 A15 2.16000 -0.00010 0.00023 0.00014 0.00038 2.16037 A16 2.01137 0.00008 -0.00016 -0.00001 -0.00017 2.01120 A17 2.15179 0.00033 -0.00020 0.00028 0.00007 2.15186 A18 2.06385 -0.00021 0.00064 -0.00014 0.00050 2.06435 A19 2.06688 -0.00013 -0.00049 -0.00017 -0.00067 2.06621 A20 2.15012 0.00034 -0.00030 0.00030 0.00000 2.15012 A21 1.84203 0.00003 -0.00017 -0.00002 -0.00019 1.84183 A22 1.92216 0.00003 0.00009 0.00026 0.00036 1.92252 A23 1.92733 -0.00001 -0.00004 -0.00012 -0.00016 1.92717 A24 1.93007 -0.00001 0.00005 0.00014 0.00019 1.93026 A25 1.93345 0.00000 -0.00016 -0.00016 -0.00032 1.93313 A26 1.90822 -0.00003 0.00021 -0.00009 0.00012 1.90834 A27 1.83456 -0.00002 -0.00022 0.00012 -0.00010 1.83446 A28 1.94302 0.00002 0.00000 -0.00004 -0.00004 1.94298 A29 1.94646 0.00012 -0.00060 0.00036 -0.00024 1.94622 A30 1.91324 0.00000 0.00004 -0.00019 -0.00015 1.91309 A31 1.89844 -0.00003 0.00020 0.00000 0.00019 1.89863 A32 1.92546 -0.00009 0.00055 -0.00024 0.00032 1.92577 A33 2.30614 0.00012 -0.00041 0.00043 0.00001 2.30616 A34 1.64935 -0.00005 0.00002 -0.00014 -0.00013 1.64923 A35 2.32408 -0.00008 0.00056 -0.00035 0.00021 2.32429 A36 1.65973 -0.00001 0.00023 0.00000 0.00022 1.65995 A37 2.28142 0.00004 -0.00057 0.00004 -0.00053 2.28090 A38 2.34127 -0.00003 0.00034 -0.00003 0.00030 2.34158 D1 -0.25531 0.00002 0.00065 -0.00017 0.00048 -0.25484 D2 -2.31062 -0.00007 0.00091 -0.00039 0.00051 -2.31011 D3 1.94894 0.00000 0.00031 -0.00013 0.00018 1.94911 D4 2.03176 0.00006 0.00009 -0.00011 -0.00002 2.03174 D5 -0.02355 -0.00004 0.00035 -0.00033 0.00002 -0.02353 D6 -2.04717 0.00003 -0.00025 -0.00007 -0.00032 -2.04749 D7 -2.29026 0.00010 -0.00047 -0.00002 -0.00049 -2.29075 D8 1.93761 0.00000 -0.00020 -0.00025 -0.00045 1.93716 D9 -0.08601 0.00007 -0.00081 0.00002 -0.00079 -0.08680 D10 2.06257 0.00018 0.00583 0.00726 0.01309 2.07566 D11 -1.11909 0.00011 0.00422 0.00627 0.01049 -1.10860 D12 0.22637 0.00013 0.00551 0.00817 0.01367 0.24004 D13 -2.95529 0.00007 0.00390 0.00718 0.01108 -2.94421 D14 -2.13329 0.00012 0.00627 0.00732 0.01359 -2.11970 D15 0.96824 0.00005 0.00466 0.00633 0.01099 0.97924 D16 3.08403 -0.00004 0.00150 -0.00034 0.00116 3.08519 D17 0.02679 0.00004 -0.00040 0.00037 -0.00002 0.02676 D18 -1.12794 -0.00003 0.00257 -0.00177 0.00079 -1.12714 D19 2.09801 0.00005 0.00067 -0.00106 -0.00039 2.09761 D20 1.17990 -0.00003 0.00209 -0.00082 0.00127 1.18117 D21 -1.87734 0.00005 0.00019 -0.00010 0.00008 -1.87726 D22 -0.78046 -0.00010 0.00003 -0.00392 -0.00390 -0.78435 D23 2.38406 -0.00009 0.00073 -0.00419 -0.00346 2.38059 D24 0.94402 0.00000 -0.00030 -0.00397 -0.00427 0.93976 D25 -2.17465 0.00001 0.00040 -0.00423 -0.00384 -2.17849 D26 -3.04174 -0.00003 -0.00011 -0.00359 -0.00370 -3.04545 D27 0.12277 -0.00002 0.00059 -0.00386 -0.00327 0.11950 D28 0.02683 0.00004 -0.00039 0.00038 -0.00001 0.02682 D29 -3.07670 0.00006 -0.00026 0.00024 -0.00001 -3.07671 D30 -2.04027 -0.00007 -0.00003 0.00100 0.00097 -2.03930 D31 1.13939 -0.00005 0.00011 0.00086 0.00097 1.14035 D32 2.01774 -0.00007 0.00023 0.00014 0.00037 2.01812 D33 -1.08579 -0.00005 0.00037 0.00000 0.00038 -1.08541 D34 3.08099 0.00002 -0.00093 -0.00151 -0.00244 3.07856 D35 -0.08329 0.00001 -0.00162 -0.00124 -0.00287 -0.08615 D36 3.13875 0.00003 0.00511 0.00718 0.01229 -3.13215 D37 -1.06084 0.00005 0.00512 0.00747 0.01259 -1.04825 D38 1.04839 0.00002 0.00542 0.00745 0.01287 1.06126 D39 -0.16849 0.00014 -0.00267 0.00138 -0.00129 -0.16979 D40 3.01323 0.00021 -0.00108 0.00237 0.00128 3.01451 D41 -3.00117 0.00000 0.00077 -0.00361 -0.00284 -3.00401 D42 -0.93106 0.00000 0.00068 -0.00378 -0.00310 -0.93416 D43 1.22777 -0.00001 0.00097 -0.00386 -0.00289 1.22488 D44 -0.02804 -0.00004 0.00041 -0.00039 0.00002 -0.02802 D45 3.07335 -0.00005 0.00023 -0.00025 -0.00001 3.07334 D46 -3.08388 0.00002 -0.00144 0.00027 -0.00117 -3.08505 D47 0.01751 0.00001 -0.00162 0.00042 -0.00120 0.01631 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.044578 0.001800 NO RMS Displacement 0.009861 0.001200 NO Predicted change in Energy=-5.137755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147724 -0.698128 -0.265455 2 6 0 -0.183751 -1.429695 -0.742413 3 6 0 -1.444539 -0.592549 -0.847598 4 8 0 -1.601727 0.208668 0.232276 5 6 0 1.093071 0.834075 -0.299736 6 8 0 1.242213 1.606870 0.799746 7 6 0 -2.731979 1.097792 0.177193 8 1 0 -2.701618 1.666370 1.106791 9 1 0 -2.644885 1.764361 -0.684029 10 1 0 -3.661661 0.528397 0.101580 11 6 0 1.264663 1.080771 2.129233 12 1 0 1.252550 1.956043 2.781867 13 1 0 0.385319 0.463658 2.327143 14 1 0 2.180169 0.511185 2.320231 15 6 0 1.082295 -1.628409 0.938036 16 1 0 1.747116 -1.772905 1.783482 17 6 0 -0.015748 -2.265379 0.518491 18 1 0 -0.590036 -3.108205 0.890744 19 1 0 1.967302 -0.951443 -0.949645 20 1 0 -0.077794 -1.969125 -1.687459 21 8 0 -2.230484 -0.646151 -1.765249 22 8 0 0.952187 1.378520 -1.370312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592327 0.000000 3 C 2.658922 1.517058 0.000000 4 O 2.937600 2.375901 1.353804 0.000000 5 C 1.533561 2.636455 2.962241 2.817109 0.000000 6 O 2.540984 3.692202 3.843153 3.219470 1.352152 7 C 4.298065 3.705042 2.359015 1.439113 3.863678 8 H 4.721371 4.398276 3.240771 2.024706 4.131670 9 H 4.541248 4.032689 2.650020 2.085179 3.871101 10 H 4.976873 4.079499 2.659527 2.088693 4.781419 11 C 2.985412 4.080036 4.359048 3.546153 2.447487 12 H 4.042497 5.093793 5.190629 4.207211 3.283370 13 H 2.941526 3.651137 3.813521 2.898593 2.745654 14 H 3.035483 4.328386 4.938814 4.330567 2.854867 15 C 1.522529 2.113355 3.262881 3.328201 2.756088 16 H 2.390095 3.197840 4.301451 4.188987 3.400575 17 C 2.103453 1.521996 2.589595 2.952652 3.391989 18 H 3.188272 2.376902 3.174986 3.529695 4.448782 19 H 1.097266 2.213300 3.432183 3.934560 2.091587 20 H 2.267030 1.093309 2.113840 3.278801 3.339856 21 O 3.696535 2.418523 1.209406 2.261892 3.922348 22 O 2.360384 3.093652 3.146846 3.234086 1.209298 6 7 8 9 10 6 O 0.000000 7 C 4.054742 0.000000 8 H 3.956213 1.090117 0.000000 9 H 4.163643 1.092521 1.794395 0.000000 10 H 5.069371 1.092812 1.796417 1.782868 0.000000 11 C 1.429971 4.447909 4.137596 4.864802 5.355853 12 H 2.012667 4.837084 4.304095 5.219116 5.776814 13 H 2.091445 3.839526 3.530575 4.465548 4.619023 14 H 2.095748 5.391281 5.161273 5.820410 6.248975 15 C 3.242179 4.749709 5.020164 5.294700 5.277934 16 H 3.556056 5.557279 5.663723 6.155527 6.113890 17 C 4.081162 4.336509 4.797775 4.959558 4.612123 18 H 5.059383 4.773624 5.225134 5.517627 4.825198 19 H 3.182937 5.249035 5.734169 5.358956 5.914408 20 H 4.551522 4.464035 5.282908 4.640662 4.720421 21 O 4.869797 2.658179 3.717302 2.674197 2.629235 22 O 2.201229 4.005827 4.423707 3.682225 4.916987 11 12 13 14 15 11 C 0.000000 12 H 1.091869 0.000000 13 H 1.092357 1.784958 0.000000 14 H 1.095016 1.777976 1.795492 0.000000 15 C 2.965107 4.034475 2.606173 2.773743 0.000000 16 H 2.914750 3.891840 2.674373 2.385939 1.085193 17 C 3.928188 4.954983 3.298442 3.972107 1.336955 18 H 4.745660 5.711224 3.971494 4.776763 2.233546 19 H 3.755407 4.784195 3.904167 3.588410 2.191999 20 H 5.066675 6.095214 4.716984 5.226081 2.890523 21 O 5.510472 6.291200 4.982145 6.122453 4.387150 22 O 3.526061 4.202896 3.850907 3.985012 3.793023 16 17 18 19 20 16 H 0.000000 17 C 2.224954 0.000000 18 H 2.835893 1.085695 0.000000 19 H 2.862388 2.795414 3.818197 0.000000 20 H 3.926351 2.226619 2.864790 2.400514 0.000000 21 O 5.448335 3.569653 3.975811 4.287169 2.527921 22 O 4.528775 4.216927 5.255619 2.576072 3.516842 21 22 21 O 0.000000 22 O 3.792711 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.876198 1.020297 -0.647461 2 6 0 0.648172 1.403004 -0.391851 3 6 0 1.621660 0.268944 -0.131671 4 8 0 1.115507 -0.630602 0.744349 5 6 0 -1.130609 -0.461936 -0.947578 6 8 0 -1.906888 -1.253367 -0.173406 7 6 0 1.942158 -1.783509 0.986214 8 1 0 1.386938 -2.397036 1.695912 9 1 0 2.108888 -2.329235 0.054557 10 1 0 2.904850 -1.481134 1.405774 11 6 0 -2.405335 -0.851279 1.105146 12 1 0 -2.864542 -1.747878 1.526355 13 1 0 -1.597623 -0.511950 1.757604 14 1 0 -3.170827 -0.073927 1.011306 15 6 0 -1.158554 1.796905 0.631308 16 1 0 -2.082629 2.045302 1.143194 17 6 0 0.117123 2.146962 0.825106 18 1 0 0.628260 2.770723 1.552014 19 1 0 -1.236523 1.539959 -1.544183 20 1 0 1.085219 2.026512 -1.176422 21 8 0 2.724386 0.183955 -0.620994 22 8 0 -0.647069 -0.934694 -1.950121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226483 0.8552659 0.7205803 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 740.8804232740 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.96D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002096 0.001535 0.001028 Ang= 0.32 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=206216512. 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) = -611.699750669 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0090 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 -0.000054344 -0.000534627 -0.000145704 2 6 -0.000111215 0.000389505 -0.000018360 3 6 0.000265779 -0.000033094 0.000335180 4 8 -0.000218809 0.000026938 -0.000286370 5 6 0.000101767 0.000401808 0.000481731 6 8 -0.000242710 -0.000367283 -0.000049972 7 6 0.000131323 -0.000094465 0.000132022 8 1 -0.000026856 0.000015302 -0.000009755 9 1 -0.000022825 0.000004708 -0.000036180 10 1 -0.000013196 0.000010309 -0.000026341 11 6 0.000269977 0.000250664 -0.000412935 12 1 0.000015798 -0.000002978 0.000026796 13 1 0.000025745 -0.000083871 0.000039846 14 1 -0.000099441 -0.000048348 0.000106802 15 6 0.000032022 0.000338078 0.000177685 16 1 -0.000016240 -0.000174808 -0.000050600 17 6 -0.000108937 -0.000267522 -0.000078257 18 1 0.000060041 0.000029200 0.000059692 19 1 0.000025185 0.000138915 -0.000002952 20 1 0.000125705 -0.000040532 0.000058755 21 8 -0.000063998 0.000077051 -0.000111462 22 8 -0.000074772 -0.000034950 -0.000189621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534627 RMS 0.000180941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383046 RMS 0.000093065 Search for a local minimum. Step number 24 out of a maximum of 117 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 18 19 20 21 22 23 24 DE= -7.02D-06 DEPred=-5.14D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 1.5730D+00 1.1680D-01 Trust test= 1.37D+00 RLast= 3.89D-02 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00187 0.00261 0.00354 0.00938 0.01066 Eigenvalues --- 0.01141 0.01714 0.01996 0.02530 0.03514 Eigenvalues --- 0.04015 0.04896 0.05341 0.05758 0.05926 Eigenvalues --- 0.07153 0.07840 0.09855 0.10035 0.10249 Eigenvalues --- 0.10570 0.10673 0.12340 0.15081 0.15877 Eigenvalues --- 0.16000 0.16036 0.16055 0.16262 0.16597 Eigenvalues --- 0.17318 0.21048 0.23054 0.24667 0.25019 Eigenvalues --- 0.26112 0.26900 0.27220 0.29643 0.30854 Eigenvalues --- 0.31552 0.31997 0.32521 0.33052 0.33795 Eigenvalues --- 0.33997 0.34191 0.34266 0.34320 0.35606 Eigenvalues --- 0.37172 0.37881 0.37947 0.39378 0.46267 Eigenvalues --- 0.49316 0.51207 0.57186 1.01438 1.02780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.31151401D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.49122 -1.17791 -0.60263 0.21170 0.07761 Iteration 1 RMS(Cart)= 0.02191798 RMS(Int)= 0.00012887 Iteration 2 RMS(Cart)= 0.00022681 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00906 -0.00018 -0.00011 -0.00034 -0.00045 3.00862 R2 2.89801 0.00011 -0.00099 0.00040 -0.00059 2.89742 R3 2.87716 0.00002 0.00069 0.00009 0.00078 2.87794 R4 2.07353 -0.00001 0.00033 0.00001 0.00034 2.07387 R5 2.86682 -0.00004 0.00038 -0.00038 -0.00001 2.86682 R6 2.87615 0.00011 -0.00052 0.00008 -0.00044 2.87571 R7 2.06605 -0.00002 0.00012 -0.00004 0.00009 2.06614 R8 2.55832 -0.00018 -0.00030 -0.00024 -0.00054 2.55778 R9 2.28545 0.00012 -0.00018 0.00018 0.00000 2.28544 R10 2.71953 -0.00009 -0.00006 -0.00037 -0.00043 2.71910 R11 2.55520 -0.00038 0.00015 -0.00032 -0.00017 2.55502 R12 2.28524 0.00016 -0.00010 0.00018 0.00008 2.28532 R13 2.70225 -0.00026 -0.00050 -0.00021 -0.00071 2.70155 R14 2.06002 0.00000 0.00003 0.00000 0.00002 2.06004 R15 2.06456 0.00003 -0.00021 0.00005 -0.00016 2.06441 R16 2.06511 0.00001 0.00028 0.00006 0.00033 2.06545 R17 2.06333 0.00001 -0.00007 0.00003 -0.00004 2.06329 R18 2.06425 0.00003 0.00028 0.00012 0.00040 2.06466 R19 2.06928 -0.00004 0.00013 -0.00007 0.00005 2.06933 R20 2.05072 -0.00003 -0.00018 0.00001 -0.00017 2.05055 R21 2.52648 0.00011 -0.00013 0.00007 -0.00007 2.52641 R22 2.05167 -0.00003 0.00001 -0.00005 -0.00003 2.05163 A1 2.00703 -0.00010 -0.00086 -0.00074 -0.00160 2.00543 A2 1.49083 0.00009 -0.00009 -0.00003 -0.00012 1.49071 A3 1.90893 0.00001 0.00002 0.00080 0.00083 1.90977 A4 2.24799 0.00001 -0.00025 -0.00044 -0.00069 2.24730 A5 1.81660 -0.00003 0.00107 0.00007 0.00114 1.81774 A6 1.96484 0.00003 -0.00021 0.00049 0.00028 1.96512 A7 2.05124 0.00006 -0.00136 0.00034 -0.00101 2.05023 A8 1.48249 0.00002 0.00007 0.00018 0.00026 1.48275 A9 1.98729 -0.00010 0.00022 -0.00077 -0.00055 1.98674 A10 2.03999 0.00006 0.00006 0.00083 0.00089 2.04088 A11 1.86803 0.00001 0.00062 0.00008 0.00071 1.86874 A12 2.02028 -0.00006 0.00018 -0.00072 -0.00054 2.01974 A13 1.94741 0.00027 -0.00057 -0.00001 -0.00057 1.94683 A14 2.17515 -0.00009 0.00060 -0.00041 0.00019 2.17535 A15 2.16037 -0.00018 -0.00003 0.00041 0.00039 2.16076 A16 2.01120 0.00006 0.00000 -0.00006 -0.00007 2.01113 A17 2.15186 0.00009 0.00009 -0.00036 -0.00028 2.15159 A18 2.06435 -0.00018 0.00064 0.00000 0.00064 2.06499 A19 2.06621 0.00008 -0.00082 0.00041 -0.00040 2.06581 A20 2.15012 0.00016 -0.00064 0.00044 -0.00020 2.14992 A21 1.84183 0.00006 0.00005 -0.00011 -0.00006 1.84177 A22 1.92252 0.00000 0.00065 -0.00016 0.00049 1.92300 A23 1.92717 0.00001 -0.00036 0.00024 -0.00011 1.92706 A24 1.93026 -0.00001 0.00021 0.00023 0.00043 1.93069 A25 1.93313 -0.00001 -0.00054 -0.00005 -0.00059 1.93254 A26 1.90834 -0.00004 0.00000 -0.00015 -0.00014 1.90820 A27 1.83446 0.00002 -0.00021 0.00044 0.00022 1.83468 A28 1.94298 0.00003 -0.00033 0.00063 0.00030 1.94328 A29 1.94622 0.00018 0.00010 0.00043 0.00053 1.94675 A30 1.91309 -0.00001 -0.00012 -0.00034 -0.00046 1.91262 A31 1.89863 -0.00006 0.00032 -0.00019 0.00014 1.89877 A32 1.92577 -0.00016 0.00023 -0.00092 -0.00069 1.92508 A33 2.30616 0.00015 0.00044 0.00037 0.00082 2.30697 A34 1.64923 -0.00006 -0.00039 0.00005 -0.00033 1.64890 A35 2.32429 -0.00010 -0.00001 -0.00054 -0.00054 2.32375 A36 1.65995 -0.00005 0.00038 -0.00019 0.00019 1.66014 A37 2.28090 0.00011 -0.00062 0.00046 -0.00016 2.28073 A38 2.34158 -0.00006 0.00024 -0.00027 -0.00003 2.34154 D1 -0.25484 0.00002 0.00012 0.00222 0.00235 -0.25249 D2 -2.31011 -0.00007 0.00025 0.00112 0.00137 -2.30874 D3 1.94911 0.00000 -0.00001 0.00192 0.00191 1.95102 D4 2.03174 0.00004 -0.00047 0.00149 0.00102 2.03276 D5 -0.02353 -0.00005 -0.00035 0.00038 0.00003 -0.02349 D6 -2.04749 0.00002 -0.00061 0.00118 0.00058 -2.04691 D7 -2.29075 0.00011 -0.00072 0.00204 0.00133 -2.28943 D8 1.93716 0.00002 -0.00059 0.00094 0.00034 1.93751 D9 -0.08680 0.00009 -0.00085 0.00174 0.00089 -0.08591 D10 2.07566 0.00012 0.02123 0.00086 0.02209 2.09775 D11 -1.10860 0.00013 0.01869 0.00215 0.02085 -1.08775 D12 0.24004 0.00008 0.02237 0.00191 0.02428 0.26432 D13 -2.94421 0.00009 0.01983 0.00321 0.02304 -2.92117 D14 -2.11970 0.00006 0.02152 0.00148 0.02300 -2.09669 D15 0.97924 0.00006 0.01898 0.00278 0.02176 1.00100 D16 3.08519 -0.00003 0.00108 -0.00180 -0.00071 3.08448 D17 0.02676 0.00005 0.00039 -0.00043 -0.00004 0.02672 D18 -1.12714 -0.00008 -0.00023 -0.00296 -0.00319 -1.13033 D19 2.09761 0.00000 -0.00092 -0.00159 -0.00252 2.09510 D20 1.18117 -0.00007 0.00110 -0.00269 -0.00159 1.17958 D21 -1.87726 0.00001 0.00041 -0.00132 -0.00092 -1.87817 D22 -0.78435 -0.00007 -0.00221 -0.00427 -0.00648 -0.79083 D23 2.38059 -0.00009 -0.00225 -0.00435 -0.00660 2.37400 D24 0.93976 0.00003 -0.00288 -0.00332 -0.00621 0.93355 D25 -2.17849 0.00000 -0.00292 -0.00341 -0.00633 -2.18481 D26 -3.04545 0.00001 -0.00197 -0.00355 -0.00553 -3.05097 D27 0.11950 -0.00002 -0.00201 -0.00364 -0.00565 0.11385 D28 0.02682 0.00005 0.00040 -0.00044 -0.00003 0.02679 D29 -3.07671 0.00005 0.00063 -0.00049 0.00015 -3.07657 D30 -2.03930 -0.00003 0.00190 -0.00107 0.00083 -2.03847 D31 1.14035 -0.00004 0.00212 -0.00112 0.00100 1.14136 D32 2.01812 -0.00005 0.00071 -0.00129 -0.00058 2.01754 D33 -1.08541 -0.00006 0.00094 -0.00134 -0.00040 -1.08582 D34 3.07856 0.00002 -0.00433 0.00084 -0.00349 3.07507 D35 -0.08615 0.00004 -0.00428 0.00091 -0.00337 -0.08953 D36 -3.13215 0.00000 0.01958 0.00362 0.02319 -3.10896 D37 -1.04825 0.00003 0.02019 0.00374 0.02393 -1.02433 D38 1.06126 -0.00002 0.02039 0.00361 0.02399 1.08525 D39 -0.16979 0.00018 -0.00010 0.00945 0.00935 -0.16044 D40 3.01451 0.00018 0.00240 0.00816 0.01057 3.02507 D41 -3.00401 0.00001 -0.00513 -0.00885 -0.01398 -3.01799 D42 -0.93416 0.00002 -0.00557 -0.00868 -0.01425 -0.94841 D43 1.22488 -0.00003 -0.00545 -0.00910 -0.01454 1.21034 D44 -0.02802 -0.00005 -0.00041 0.00046 0.00004 -0.02798 D45 3.07334 -0.00004 -0.00068 0.00054 -0.00015 3.07319 D46 -3.08505 0.00001 -0.00117 0.00178 0.00062 -3.08443 D47 0.01631 0.00002 -0.00144 0.00186 0.00043 0.01674 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.096807 0.001800 NO RMS Displacement 0.021862 0.001200 NO Predicted change in Energy=-7.431978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140563 -0.693178 -0.256506 2 6 0 -0.185033 -1.428081 -0.743811 3 6 0 -1.446588 -0.593198 -0.857405 4 8 0 -1.616656 0.200404 0.225780 5 6 0 1.078394 0.838485 -0.287985 6 8 0 1.241269 1.610287 0.810132 7 6 0 -2.745382 1.090571 0.162759 8 1 0 -2.712336 1.669492 1.085873 9 1 0 -2.659627 1.746947 -0.706286 10 1 0 -3.676264 0.521684 0.096056 11 6 0 1.298009 1.081121 2.136973 12 1 0 1.303778 1.954670 2.791961 13 1 0 0.423400 0.464316 2.356794 14 1 0 2.217276 0.509706 2.302963 15 6 0 1.069463 -1.625814 0.945362 16 1 0 1.728411 -1.770617 1.795224 17 6 0 -0.023618 -2.265189 0.516727 18 1 0 -0.598055 -3.110388 0.883272 19 1 0 1.966335 -0.942148 -0.935109 20 1 0 -0.070027 -1.966062 -1.688678 21 8 0 -2.222498 -0.642594 -1.783787 22 8 0 0.919574 1.384306 -1.355393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592091 0.000000 3 C 2.657899 1.517054 0.000000 4 O 2.938255 2.375208 1.353520 0.000000 5 C 1.533247 2.634644 2.957954 2.816806 0.000000 6 O 2.540435 3.698751 3.854946 3.239903 1.352060 7 C 4.296291 3.704168 2.358533 1.438886 3.858495 8 H 4.714766 4.396585 3.240095 2.024474 4.116758 9 H 4.538497 4.025646 2.640186 2.085265 3.869507 10 H 4.980162 4.086032 2.668990 2.088548 4.780651 11 C 2.983566 4.098100 4.393456 3.594940 2.446942 12 H 4.041149 5.114806 5.232019 4.265169 3.283707 13 H 2.946770 3.683084 3.866041 2.961875 2.750250 14 H 3.026074 4.336927 4.962683 4.371429 2.849238 15 C 1.522941 2.113330 3.262940 3.326876 2.755720 16 H 2.390823 3.197702 4.301555 4.187786 3.401426 17 C 2.103432 1.521762 2.590103 2.949842 3.390396 18 H 3.188227 2.376582 3.175879 3.525789 4.447013 19 H 1.097447 2.213846 3.431596 3.935850 2.092334 20 H 2.266469 1.093355 2.114401 3.278839 3.338607 21 O 3.693958 2.418637 1.209405 2.261868 3.914960 22 O 2.360578 3.082809 3.123658 3.214684 1.209341 6 7 8 9 10 6 O 0.000000 7 C 4.072172 0.000000 8 H 3.963652 1.090128 0.000000 9 H 4.187504 1.092439 1.794606 0.000000 10 H 5.086953 1.092988 1.796206 1.782855 0.000000 11 C 1.429596 4.499625 4.187345 4.918367 5.405710 12 H 2.012499 4.904596 4.372784 5.290507 5.841418 13 H 2.091489 3.904762 3.591732 4.531298 4.682038 14 H 2.095809 5.435610 5.208406 5.862638 6.293202 15 C 3.243479 4.748080 5.018046 5.292407 5.277783 16 H 3.555029 5.555733 5.661958 6.155135 6.111655 17 C 4.087217 4.335253 4.799463 4.953942 4.613615 18 H 5.066877 4.772652 5.230533 5.510941 4.825663 19 H 3.175927 5.247623 5.726692 5.355662 5.919885 20 H 4.555637 4.464118 5.281778 4.632231 4.730656 21 O 4.878686 2.658253 3.717610 2.657442 2.646278 22 O 2.200921 3.977809 4.385417 3.655616 4.896177 11 12 13 14 15 11 C 0.000000 12 H 1.091847 0.000000 13 H 1.092570 1.784822 0.000000 14 H 1.095043 1.778066 1.795257 0.000000 15 C 2.966424 4.035431 2.603494 2.778669 0.000000 16 H 2.904213 3.879635 2.648271 2.386768 1.085102 17 C 3.945844 4.974523 3.322028 3.989021 1.336920 18 H 4.768184 5.737149 3.999143 4.800697 2.233480 19 H 3.738712 4.766717 3.898130 3.557522 2.192704 20 H 5.078628 6.110287 4.745109 5.224403 2.890047 21 O 5.544143 6.333867 5.036908 6.143364 4.387708 22 O 3.525870 4.203983 3.856541 3.979011 3.791670 16 17 18 19 20 16 H 0.000000 17 C 2.224582 0.000000 18 H 2.835329 1.085677 0.000000 19 H 2.863161 2.796101 3.818884 0.000000 20 H 3.925577 2.226082 2.864126 2.400633 0.000000 21 O 5.448985 3.572149 3.980204 4.284427 2.528586 22 O 4.531462 4.208712 5.245674 2.585486 3.509324 21 22 21 O 0.000000 22 O 3.763570 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.871068 1.011695 -0.654723 2 6 0 0.652103 1.398859 -0.400155 3 6 0 1.625961 0.267473 -0.129934 4 8 0 1.121868 -0.620798 0.758257 5 6 0 -1.120576 -0.473961 -0.940060 6 8 0 -1.916093 -1.253245 -0.173289 7 6 0 1.946122 -1.773477 1.007916 8 1 0 1.382112 -2.389253 1.708697 9 1 0 2.126402 -2.316552 0.077330 10 1 0 2.902777 -1.471309 1.441654 11 6 0 -2.452467 -0.828186 1.081849 12 1 0 -2.933281 -1.714395 1.500874 13 1 0 -1.663641 -0.486181 1.756013 14 1 0 -3.207190 -0.045436 0.952179 15 6 0 -1.156491 1.799377 0.617064 16 1 0 -2.081172 2.051861 1.125653 17 6 0 0.118490 2.152683 0.809294 18 1 0 0.627926 2.783578 1.531195 19 1 0 -1.231536 1.522338 -1.556774 20 1 0 1.088794 2.016567 -1.189562 21 8 0 2.726945 0.175899 -0.621978 22 8 0 -0.615675 -0.961606 -1.924835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2294556 0.8522381 0.7169340 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 740.6808575978 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.98D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004701 0.003319 0.000638 Ang= 0.66 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=206216512. 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) = -611.699764199 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0090 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 -0.000013426 -0.000611842 0.000014358 2 6 0.000017879 0.000328327 -0.000181814 3 6 0.000220368 -0.000128402 0.000332286 4 8 -0.000110328 0.000121600 -0.000236994 5 6 0.000073971 0.000529420 0.000269651 6 8 -0.000213586 -0.000310515 -0.000034479 7 6 0.000018459 -0.000096012 0.000149095 8 1 -0.000044585 -0.000000131 -0.000001359 9 1 0.000005490 0.000026881 -0.000021377 10 1 0.000017862 0.000022102 -0.000052009 11 6 0.000204036 0.000179665 -0.000264357 12 1 0.000014937 -0.000013109 0.000021644 13 1 0.000040324 -0.000063094 0.000017875 14 1 -0.000079015 -0.000046414 0.000084216 15 6 -0.000008463 0.000326244 0.000083322 16 1 0.000025956 -0.000160765 -0.000032763 17 6 -0.000156594 -0.000236630 -0.000036432 18 1 0.000060027 0.000031927 0.000088470 19 1 0.000005392 0.000132557 0.000016019 20 1 0.000054077 0.000001649 0.000053433 21 8 -0.000074687 0.000050680 -0.000106896 22 8 -0.000058092 -0.000084136 -0.000161889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611842 RMS 0.000164960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289745 RMS 0.000080128 Search for a local minimum. Step number 25 out of a maximum of 117 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 19 20 21 22 23 24 25 DE= -1.35D-05 DEPred=-7.43D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 7.64D-02 DXNew= 1.5730D+00 2.2934D-01 Trust test= 1.82D+00 RLast= 7.64D-02 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 ITU= 1 1 1 0 0 Eigenvalues --- 0.00126 0.00242 0.00351 0.00998 0.01053 Eigenvalues --- 0.01133 0.01713 0.01993 0.02339 0.03518 Eigenvalues --- 0.03953 0.04871 0.05338 0.05755 0.05973 Eigenvalues --- 0.07184 0.07843 0.09707 0.10004 0.10188 Eigenvalues --- 0.10571 0.10672 0.12133 0.14844 0.15890 Eigenvalues --- 0.16002 0.16033 0.16049 0.16218 0.16607 Eigenvalues --- 0.16956 0.21028 0.23041 0.24542 0.25002 Eigenvalues --- 0.25931 0.27071 0.27242 0.29601 0.30722 Eigenvalues --- 0.31533 0.31891 0.32130 0.32591 0.33747 Eigenvalues --- 0.33979 0.34211 0.34245 0.34320 0.35074 Eigenvalues --- 0.37286 0.37512 0.37966 0.39317 0.45096 Eigenvalues --- 0.49271 0.51021 0.57801 1.01203 1.02633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.93121706D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.31062 -1.66310 0.22528 0.11752 0.00968 Iteration 1 RMS(Cart)= 0.03025825 RMS(Int)= 0.00025294 Iteration 2 RMS(Cart)= 0.00043957 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00862 -0.00015 -0.00076 -0.00042 -0.00118 3.00744 R2 2.89742 0.00019 -0.00040 0.00048 0.00008 2.89750 R3 2.87794 -0.00004 0.00081 -0.00012 0.00069 2.87863 R4 2.07387 -0.00004 0.00032 0.00004 0.00036 2.07423 R5 2.86682 -0.00003 -0.00015 -0.00008 -0.00023 2.86659 R6 2.87571 0.00014 -0.00033 0.00025 -0.00007 2.87564 R7 2.06614 -0.00004 0.00004 0.00000 0.00004 2.06618 R8 2.55778 -0.00008 -0.00074 0.00002 -0.00072 2.55706 R9 2.28544 0.00013 0.00009 0.00004 0.00013 2.28557 R10 2.71910 -0.00003 -0.00061 0.00010 -0.00051 2.71859 R11 2.55502 -0.00029 -0.00050 -0.00011 -0.00061 2.55441 R12 2.28532 0.00011 0.00016 -0.00003 0.00013 2.28546 R13 2.70155 -0.00014 -0.00099 -0.00017 -0.00116 2.70038 R14 2.06004 0.00000 0.00001 0.00001 0.00002 2.06007 R15 2.06441 0.00003 -0.00013 0.00003 -0.00010 2.06431 R16 2.06545 -0.00002 0.00036 -0.00004 0.00031 2.06576 R17 2.06329 0.00000 -0.00004 -0.00004 -0.00008 2.06321 R18 2.06466 0.00001 0.00049 0.00005 0.00054 2.06520 R19 2.06933 -0.00003 0.00004 0.00003 0.00007 2.06940 R20 2.05055 0.00001 -0.00017 0.00005 -0.00012 2.05042 R21 2.52641 0.00009 0.00001 0.00001 0.00002 2.52643 R22 2.05163 -0.00003 -0.00006 -0.00005 -0.00011 2.05152 A1 2.00543 -0.00010 -0.00240 -0.00071 -0.00311 2.00231 A2 1.49071 0.00009 -0.00004 0.00018 0.00014 1.49085 A3 1.90977 0.00001 0.00122 0.00049 0.00171 1.91148 A4 2.24730 0.00000 -0.00052 -0.00014 -0.00067 2.24662 A5 1.81774 -0.00002 0.00104 0.00007 0.00112 1.81886 A6 1.96512 0.00003 0.00057 0.00018 0.00076 1.96588 A7 2.05023 0.00007 -0.00094 0.00054 -0.00040 2.04983 A8 1.48275 0.00000 0.00032 -0.00002 0.00030 1.48305 A9 1.98674 -0.00006 -0.00085 0.00013 -0.00072 1.98602 A10 2.04088 0.00002 0.00107 -0.00048 0.00060 2.04148 A11 1.86874 -0.00001 0.00093 0.00002 0.00095 1.86969 A12 2.01974 -0.00002 -0.00085 -0.00019 -0.00104 2.01871 A13 1.94683 0.00029 -0.00034 0.00015 -0.00020 1.94664 A14 2.17535 -0.00011 0.00002 -0.00003 -0.00001 2.17533 A15 2.16076 -0.00018 0.00034 -0.00014 0.00020 2.16096 A16 2.01113 0.00003 -0.00002 0.00013 0.00011 2.01124 A17 2.15159 -0.00005 -0.00034 -0.00022 -0.00056 2.15103 A18 2.06499 -0.00014 0.00044 0.00005 0.00049 2.06547 A19 2.06581 0.00019 -0.00012 0.00016 0.00004 2.06585 A20 2.14992 0.00007 -0.00017 0.00013 -0.00005 2.14987 A21 1.84177 0.00007 0.00002 0.00027 0.00029 1.84206 A22 1.92300 -0.00002 0.00046 0.00004 0.00050 1.92350 A23 1.92706 0.00000 -0.00006 -0.00015 -0.00022 1.92684 A24 1.93069 -0.00001 0.00049 -0.00004 0.00045 1.93114 A25 1.93254 -0.00001 -0.00061 -0.00003 -0.00064 1.93190 A26 1.90820 -0.00003 -0.00028 -0.00007 -0.00035 1.90784 A27 1.83468 0.00003 0.00042 -0.00003 0.00040 1.83508 A28 1.94328 0.00001 0.00041 -0.00008 0.00033 1.94361 A29 1.94675 0.00014 0.00092 0.00010 0.00102 1.94777 A30 1.91262 0.00000 -0.00057 -0.00002 -0.00059 1.91203 A31 1.89877 -0.00004 0.00004 0.00022 0.00026 1.89903 A32 1.92508 -0.00013 -0.00117 -0.00018 -0.00135 1.92373 A33 2.30697 0.00010 0.00118 0.00011 0.00129 2.30826 A34 1.64890 -0.00003 -0.00038 -0.00004 -0.00042 1.64848 A35 2.32375 -0.00008 -0.00095 -0.00015 -0.00110 2.32265 A36 1.66014 -0.00006 0.00009 -0.00010 -0.00001 1.66013 A37 2.28073 0.00014 0.00015 0.00036 0.00051 2.28125 A38 2.34154 -0.00008 -0.00026 -0.00024 -0.00050 2.34105 D1 -0.25249 -0.00002 0.00251 0.00012 0.00262 -0.24987 D2 -2.30874 -0.00005 0.00128 0.00058 0.00185 -2.30689 D3 1.95102 -0.00002 0.00216 0.00078 0.00294 1.95396 D4 2.03276 0.00000 0.00117 -0.00016 0.00102 2.03378 D5 -0.02349 -0.00003 -0.00006 0.00030 0.00025 -0.02325 D6 -2.04691 0.00000 0.00083 0.00050 0.00134 -2.04558 D7 -2.28943 0.00007 0.00184 0.00013 0.00197 -2.28745 D8 1.93751 0.00004 0.00061 0.00059 0.00120 1.93871 D9 -0.08591 0.00006 0.00150 0.00079 0.00229 -0.08362 D10 2.09775 0.00009 0.02338 0.00626 0.02964 2.12739 D11 -1.08775 0.00011 0.02292 0.00591 0.02883 -1.05892 D12 0.26432 0.00006 0.02610 0.00678 0.03287 0.29719 D13 -2.92117 0.00007 0.02563 0.00643 0.03206 -2.88912 D14 -2.09669 0.00003 0.02426 0.00652 0.03078 -2.06591 D15 1.00100 0.00005 0.02380 0.00617 0.02997 1.03097 D16 3.08448 -0.00002 -0.00177 -0.00129 -0.00306 3.08142 D17 0.02672 0.00003 0.00006 -0.00034 -0.00028 0.02644 D18 -1.13033 -0.00008 -0.00517 -0.00213 -0.00730 -1.13763 D19 2.09510 -0.00003 -0.00334 -0.00118 -0.00452 2.09058 D20 1.17958 -0.00007 -0.00311 -0.00191 -0.00502 1.17456 D21 -1.87817 -0.00002 -0.00128 -0.00096 -0.00224 -1.88041 D22 -0.79083 -0.00004 -0.00672 -0.00113 -0.00785 -0.79867 D23 2.37400 -0.00005 -0.00716 -0.00040 -0.00756 2.36644 D24 0.93355 0.00001 -0.00623 -0.00112 -0.00734 0.92620 D25 -2.18481 0.00000 -0.00667 -0.00039 -0.00706 -2.19187 D26 -3.05097 -0.00001 -0.00561 -0.00178 -0.00739 -3.05836 D27 0.11385 -0.00002 -0.00605 -0.00105 -0.00710 0.10675 D28 0.02679 0.00003 0.00007 -0.00035 -0.00027 0.02651 D29 -3.07657 0.00003 0.00030 -0.00076 -0.00046 -3.07703 D30 -2.03847 -0.00005 0.00079 -0.00087 -0.00008 -2.03855 D31 1.14136 -0.00005 0.00102 -0.00128 -0.00026 1.14109 D32 2.01754 -0.00003 -0.00082 -0.00024 -0.00106 2.01648 D33 -1.08582 -0.00003 -0.00059 -0.00065 -0.00124 -1.08706 D34 3.07507 0.00003 -0.00345 -0.00008 -0.00353 3.07154 D35 -0.08953 0.00003 -0.00302 -0.00080 -0.00382 -0.09335 D36 -3.10896 -0.00005 0.02413 -0.00504 0.01909 -3.08987 D37 -1.02433 -0.00003 0.02497 -0.00491 0.02005 -1.00427 D38 1.08525 -0.00009 0.02487 -0.00508 0.01979 1.10504 D39 -0.16044 0.00016 0.01241 0.00324 0.01566 -0.14478 D40 3.02507 0.00015 0.01286 0.00360 0.01646 3.04153 D41 -3.01799 0.00001 -0.01653 -0.00424 -0.02077 -3.03876 D42 -0.94841 0.00003 -0.01675 -0.00433 -0.02108 -0.96948 D43 1.21034 -0.00003 -0.01730 -0.00454 -0.02185 1.18849 D44 -0.02798 -0.00003 -0.00006 0.00036 0.00030 -0.02768 D45 3.07319 -0.00002 -0.00029 0.00082 0.00053 3.07372 D46 -3.08443 0.00001 0.00163 0.00131 0.00294 -3.08149 D47 0.01674 0.00002 0.00140 0.00177 0.00317 0.01991 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.135977 0.001800 NO RMS Displacement 0.030162 0.001200 NO Predicted change in Energy=-7.242303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131083 -0.687090 -0.243368 2 6 0 -0.186622 -1.425116 -0.745100 3 6 0 -1.449152 -0.593581 -0.870225 4 8 0 -1.637306 0.190340 0.216538 5 6 0 1.058681 0.844229 -0.271572 6 8 0 1.239347 1.614949 0.824120 7 6 0 -2.765063 1.080484 0.142876 8 1 0 -2.736134 1.665320 1.062407 9 1 0 -2.676021 1.730907 -0.730237 10 1 0 -3.695998 0.511355 0.076261 11 6 0 1.345182 1.082485 2.145962 12 1 0 1.375734 1.954002 2.802895 13 1 0 0.478873 0.465408 2.397074 14 1 0 2.268979 0.509191 2.276842 15 6 0 1.051616 -1.622877 0.955985 16 1 0 1.703170 -1.769960 1.811057 17 6 0 -0.035237 -2.264550 0.515087 18 1 0 -0.610488 -3.112169 0.874530 19 1 0 1.965372 -0.929844 -0.914069 20 1 0 -0.059407 -1.961389 -1.689398 21 8 0 -2.211593 -0.638254 -1.808046 22 8 0 0.875371 1.390882 -1.334701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.591467 0.000000 3 C 2.656935 1.516934 0.000000 4 O 2.940302 2.374643 1.353140 0.000000 5 C 1.533288 2.631528 2.952103 2.816766 0.000000 6 O 2.539810 3.706459 3.869941 3.267079 1.351736 7 C 4.295748 3.703362 2.358069 1.438617 3.853389 8 H 4.711077 4.395212 3.239448 2.024471 4.105401 9 H 4.536275 4.019678 2.632119 2.085343 3.865821 10 H 4.983888 4.091488 2.676759 2.088287 4.778993 11 C 2.980961 4.122223 4.440144 3.662490 2.446082 12 H 4.039175 5.142730 5.287908 4.344900 3.283972 13 H 2.953906 3.726959 3.938779 3.051002 2.757055 14 H 3.012865 4.347834 4.994461 4.427819 2.841036 15 C 1.523305 2.113299 3.263179 3.326386 2.755641 16 H 2.391768 3.197526 4.302357 4.188562 3.403923 17 C 2.103316 1.521722 2.590440 2.946564 3.388214 18 H 3.188067 2.376765 3.176604 3.520494 4.444407 19 H 1.097637 2.214706 3.431322 3.938575 2.093376 20 H 2.265416 1.093376 2.115026 3.279069 3.336442 21 O 3.691082 2.418577 1.209471 2.261706 3.905535 22 O 2.361008 3.066807 3.091478 3.187662 1.209411 6 7 8 9 10 6 O 0.000000 7 C 4.096956 0.000000 8 H 3.982935 1.090141 0.000000 9 H 4.214212 1.092385 1.794851 0.000000 10 H 5.112225 1.093154 1.795956 1.782723 0.000000 11 C 1.428981 4.572359 4.262737 4.986285 5.479356 12 H 2.012240 4.998493 4.474382 5.380475 5.936180 13 H 2.091399 3.997855 3.682037 4.618973 4.776801 14 H 2.096007 5.497433 5.278508 5.915077 6.357949 15 C 3.245943 4.747246 5.017033 5.290226 5.279082 16 H 3.556232 5.556345 5.662954 6.155612 6.112687 17 C 4.095190 4.333560 4.799821 4.948560 4.615126 18 H 5.076424 4.770309 5.232406 5.504279 4.825716 19 H 3.166131 5.247434 5.722368 5.353122 5.925278 20 H 4.560124 4.464392 5.281129 4.625982 4.738862 21 O 4.890216 2.658287 3.717674 2.643915 2.660014 22 O 2.200726 3.941109 4.343319 3.618477 4.864340 11 12 13 14 15 11 C 0.000000 12 H 1.091805 0.000000 13 H 1.092855 1.784647 0.000000 14 H 1.095079 1.778229 1.794673 0.000000 15 C 2.970052 4.038588 2.601097 2.787893 0.000000 16 H 2.894263 3.867668 2.615184 2.394081 1.085037 17 C 3.970887 5.002108 3.355421 4.013332 1.336932 18 H 4.799615 5.773193 4.037809 4.834465 2.233208 19 H 3.714551 4.741314 3.888453 3.513533 2.193705 20 H 5.093920 6.129488 4.783131 5.220748 2.889120 21 O 5.589791 6.391361 5.112701 6.170776 4.388381 22 O 3.525740 4.205612 3.865211 3.970235 3.789597 16 17 18 19 20 16 H 0.000000 17 C 2.224010 0.000000 18 H 2.834012 1.085619 0.000000 19 H 2.863714 2.797564 3.820560 0.000000 20 H 3.923839 2.225365 2.863863 2.401031 0.000000 21 O 5.450141 3.574676 3.984972 4.281502 2.529164 22 O 4.535633 4.196797 5.231246 2.598230 3.498191 21 22 21 O 0.000000 22 O 3.724352 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.866463 0.999953 -0.662411 2 6 0 0.655144 1.393138 -0.411644 3 6 0 1.630996 0.266600 -0.129306 4 8 0 1.132206 -0.607600 0.775111 5 6 0 -1.108239 -0.490661 -0.928093 6 8 0 -1.927014 -1.254989 -0.171388 7 6 0 1.955859 -1.758126 1.034927 8 1 0 1.387555 -2.372464 1.733515 9 1 0 2.145009 -2.303932 0.107767 10 1 0 2.908588 -1.453010 1.475605 11 6 0 -2.514960 -0.799981 1.048969 12 1 0 -3.023510 -1.672750 1.463323 13 1 0 -1.753991 -0.452114 1.751995 14 1 0 -3.254330 -0.012038 0.870990 15 6 0 -1.154532 1.801783 0.600342 16 1 0 -2.079483 2.060784 1.105010 17 6 0 0.119752 2.159525 0.789041 18 1 0 0.627310 2.799340 1.504296 19 1 0 -1.228997 1.497904 -1.570938 20 1 0 1.089865 2.003736 -1.207671 21 8 0 2.729460 0.168035 -0.625775 22 8 0 -0.575072 -0.996551 -1.888553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2391495 0.8479307 0.7117350 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 740.4000511479 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.01D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006144 0.003949 0.000380 Ang= 0.84 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=206216512. 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) = -611.699776901 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0090 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 0.000047170 -0.000384109 0.000141313 2 6 0.000120971 0.000060149 -0.000224745 3 6 0.000006158 -0.000122775 0.000173445 4 8 0.000054277 0.000190812 -0.000101951 5 6 -0.000005454 0.000401046 -0.000019107 6 8 -0.000114282 -0.000090844 -0.000057339 7 6 -0.000141236 -0.000137961 0.000106910 8 1 -0.000024202 -0.000022271 0.000013554 9 1 0.000060697 0.000047474 0.000002126 10 1 0.000043073 0.000037412 -0.000066363 11 6 0.000087198 -0.000020355 -0.000003023 12 1 0.000019364 -0.000021964 0.000013278 13 1 0.000031883 0.000008537 -0.000006832 14 1 -0.000021011 -0.000038468 0.000023767 15 6 -0.000043531 0.000194354 -0.000002172 16 1 0.000046859 -0.000054930 0.000007577 17 6 -0.000125881 -0.000084570 0.000014439 18 1 0.000032638 0.000005019 0.000075035 19 1 -0.000009366 0.000071229 0.000010782 20 1 -0.000040407 0.000056416 0.000023650 21 8 -0.000033166 -0.000015910 -0.000077650 22 8 0.000008248 -0.000078290 -0.000046695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401046 RMS 0.000102877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265531 RMS 0.000062920 Search for a local minimum. Step number 26 out of a maximum of 117 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 19 20 21 22 23 24 25 26 DE= -1.27D-05 DEPred=-7.24D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 9.62D-02 DXNew= 1.5730D+00 2.8846D-01 Trust test= 1.75D+00 RLast= 9.62D-02 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 ITU= -1 1 1 1 0 0 Eigenvalues --- 0.00086 0.00246 0.00351 0.00941 0.01113 Eigenvalues --- 0.01204 0.01683 0.01992 0.02124 0.03515 Eigenvalues --- 0.03900 0.04877 0.05375 0.05630 0.05998 Eigenvalues --- 0.07175 0.07973 0.09313 0.09978 0.10148 Eigenvalues --- 0.10584 0.10669 0.11880 0.14362 0.15894 Eigenvalues --- 0.16006 0.16045 0.16077 0.16193 0.16632 Eigenvalues --- 0.16748 0.21008 0.23282 0.24214 0.24966 Eigenvalues --- 0.25634 0.26967 0.27221 0.28320 0.29981 Eigenvalues --- 0.31242 0.31821 0.32020 0.32591 0.33754 Eigenvalues --- 0.34031 0.34219 0.34230 0.34321 0.34824 Eigenvalues --- 0.37382 0.37671 0.37974 0.40206 0.46003 Eigenvalues --- 0.49310 0.50943 0.58963 1.01077 1.02470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.17583997D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94884 -1.61430 0.81059 0.07480 -0.21993 Iteration 1 RMS(Cart)= 0.02433877 RMS(Int)= 0.00016338 Iteration 2 RMS(Cart)= 0.00026407 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00744 0.00000 -0.00059 -0.00037 -0.00096 3.00648 R2 2.89750 0.00016 0.00012 0.00027 0.00038 2.89788 R3 2.87863 -0.00007 0.00028 0.00003 0.00030 2.87893 R4 2.07423 -0.00003 0.00022 0.00006 0.00028 2.07451 R5 2.86659 0.00001 -0.00005 -0.00010 -0.00015 2.86644 R6 2.87564 0.00011 0.00002 0.00020 0.00022 2.87586 R7 2.06618 -0.00005 0.00007 -0.00009 -0.00002 2.06616 R8 2.55706 0.00003 -0.00026 -0.00018 -0.00044 2.55662 R9 2.28557 0.00008 0.00002 0.00009 0.00011 2.28568 R10 2.71859 0.00000 -0.00011 -0.00029 -0.00039 2.71820 R11 2.55441 -0.00012 -0.00023 -0.00022 -0.00045 2.55396 R12 2.28546 0.00000 0.00001 0.00002 0.00002 2.28548 R13 2.70038 0.00006 -0.00054 -0.00006 -0.00060 2.69978 R14 2.06007 0.00000 0.00002 0.00000 0.00003 2.06010 R15 2.06431 0.00003 -0.00005 0.00007 0.00002 2.06433 R16 2.06576 -0.00005 0.00014 -0.00006 0.00008 2.06584 R17 2.06321 -0.00001 -0.00006 -0.00002 -0.00008 2.06313 R18 2.06520 -0.00003 0.00026 0.00006 0.00032 2.06552 R19 2.06940 0.00001 0.00006 -0.00001 0.00005 2.06945 R20 2.05042 0.00004 -0.00004 -0.00001 -0.00005 2.05038 R21 2.52643 0.00005 -0.00002 0.00008 0.00006 2.52649 R22 2.05152 0.00000 -0.00007 0.00000 -0.00007 2.05145 A1 2.00231 0.00001 -0.00143 -0.00046 -0.00189 2.00042 A2 1.49085 0.00004 0.00012 0.00012 0.00024 1.49109 A3 1.91148 -0.00001 0.00086 0.00035 0.00121 1.91269 A4 2.24662 -0.00006 -0.00063 -0.00009 -0.00073 2.24590 A5 1.81886 -0.00002 0.00069 -0.00014 0.00055 1.81941 A6 1.96588 0.00004 0.00037 0.00032 0.00070 1.96657 A7 2.04983 0.00010 0.00003 0.00023 0.00026 2.05009 A8 1.48305 -0.00003 0.00009 0.00004 0.00013 1.48318 A9 1.98602 -0.00001 -0.00022 -0.00019 -0.00042 1.98560 A10 2.04148 -0.00004 0.00010 -0.00014 -0.00004 2.04144 A11 1.86969 -0.00005 0.00035 0.00011 0.00046 1.87015 A12 2.01871 0.00005 -0.00047 -0.00007 -0.00054 2.01816 A13 1.94664 0.00016 -0.00009 -0.00001 -0.00010 1.94654 A14 2.17533 -0.00011 0.00007 -0.00027 -0.00020 2.17513 A15 2.16096 -0.00005 0.00001 0.00028 0.00028 2.16124 A16 2.01124 -0.00001 0.00011 -0.00007 0.00004 2.01128 A17 2.15103 -0.00027 -0.00044 -0.00047 -0.00091 2.15012 A18 2.06547 0.00003 0.00046 0.00017 0.00063 2.06610 A19 2.06585 0.00023 -0.00005 0.00028 0.00023 2.06608 A20 2.14987 -0.00017 -0.00011 -0.00008 -0.00018 2.14969 A21 1.84206 0.00002 0.00026 -0.00022 0.00003 1.84210 A22 1.92350 -0.00006 0.00029 -0.00040 -0.00011 1.92339 A23 1.92684 0.00003 -0.00021 0.00036 0.00015 1.92699 A24 1.93114 0.00000 0.00018 -0.00001 0.00017 1.93131 A25 1.93190 0.00001 -0.00035 0.00020 -0.00015 1.93175 A26 1.90784 0.00001 -0.00015 0.00007 -0.00008 1.90776 A27 1.83508 0.00004 0.00006 0.00023 0.00029 1.83537 A28 1.94361 -0.00002 0.00009 -0.00006 0.00003 1.94364 A29 1.94777 0.00004 0.00038 0.00053 0.00091 1.94868 A30 1.91203 0.00000 -0.00025 -0.00029 -0.00054 1.91149 A31 1.89903 -0.00002 0.00030 -0.00011 0.00019 1.89922 A32 1.92373 -0.00004 -0.00054 -0.00030 -0.00084 1.92289 A33 2.30826 0.00001 0.00052 0.00023 0.00075 2.30901 A34 1.64848 0.00002 -0.00022 -0.00006 -0.00028 1.64820 A35 2.32265 -0.00003 -0.00040 -0.00028 -0.00068 2.32197 A36 1.66013 -0.00004 0.00002 -0.00011 -0.00009 1.66004 A37 2.28125 0.00010 0.00025 0.00037 0.00062 2.28186 A38 2.34105 -0.00006 -0.00026 -0.00025 -0.00051 2.34054 D1 -0.24987 -0.00001 0.00158 -0.00015 0.00143 -0.24843 D2 -2.30689 0.00003 0.00141 -0.00004 0.00136 -2.30553 D3 1.95396 -0.00001 0.00191 0.00004 0.00195 1.95591 D4 2.03378 -0.00005 0.00051 -0.00032 0.00019 2.03396 D5 -0.02325 -0.00001 0.00034 -0.00022 0.00012 -0.02313 D6 -2.04558 -0.00005 0.00084 -0.00013 0.00070 -2.04488 D7 -2.28745 0.00001 0.00100 0.00008 0.00108 -2.28637 D8 1.93871 0.00006 0.00083 0.00018 0.00101 1.93972 D9 -0.08362 0.00001 0.00133 0.00027 0.00160 -0.08202 D10 2.12739 0.00007 0.01695 0.00680 0.02375 2.15114 D11 -1.05892 0.00004 0.01630 0.00621 0.02250 -1.03641 D12 0.29719 0.00004 0.01856 0.00713 0.02569 0.32288 D13 -2.88912 0.00001 0.01791 0.00654 0.02445 -2.86467 D14 -2.06591 0.00005 0.01768 0.00688 0.02456 -2.04135 D15 1.03097 0.00002 0.01704 0.00628 0.02332 1.05429 D16 3.08142 -0.00003 -0.00160 -0.00094 -0.00254 3.07887 D17 0.02644 0.00001 -0.00038 0.00025 -0.00013 0.02631 D18 -1.13763 0.00001 -0.00360 -0.00148 -0.00509 -1.14272 D19 2.09058 0.00004 -0.00238 -0.00029 -0.00268 2.08790 D20 1.17456 -0.00003 -0.00261 -0.00139 -0.00400 1.17056 D21 -1.88041 0.00000 -0.00140 -0.00019 -0.00159 -1.88200 D22 -0.79867 -0.00003 -0.00437 -0.00245 -0.00682 -0.80550 D23 2.36644 0.00000 -0.00379 -0.00231 -0.00610 2.36033 D24 0.92620 -0.00003 -0.00417 -0.00235 -0.00652 0.91968 D25 -2.19187 0.00000 -0.00359 -0.00221 -0.00580 -2.19767 D26 -3.05836 -0.00004 -0.00441 -0.00248 -0.00689 -3.06525 D27 0.10675 -0.00001 -0.00383 -0.00233 -0.00617 0.10059 D28 0.02651 0.00001 -0.00038 0.00025 -0.00013 0.02638 D29 -3.07703 0.00002 -0.00065 -0.00005 -0.00070 -3.07773 D30 -2.03855 -0.00008 -0.00049 -0.00001 -0.00049 -2.03905 D31 1.14109 -0.00006 -0.00075 -0.00031 -0.00106 1.14003 D32 2.01648 -0.00001 -0.00064 0.00005 -0.00060 2.01588 D33 -1.08706 0.00000 -0.00091 -0.00026 -0.00117 -1.08823 D34 3.07154 0.00003 -0.00186 0.00036 -0.00150 3.07004 D35 -0.09335 0.00000 -0.00243 0.00021 -0.00222 -0.09557 D36 -3.08987 -0.00008 0.00764 -0.00609 0.00154 -3.08833 D37 -1.00427 -0.00011 0.00815 -0.00645 0.00171 -1.00257 D38 1.10504 -0.00013 0.00802 -0.00639 0.00163 1.10667 D39 -0.14478 0.00007 0.00896 0.00170 0.01066 -0.13412 D40 3.04153 0.00011 0.00960 0.00229 0.01189 3.05343 D41 -3.03876 -0.00002 -0.01198 -0.00770 -0.01967 -3.05843 D42 -0.96948 -0.00001 -0.01219 -0.00794 -0.02013 -0.98961 D43 1.18849 -0.00005 -0.01256 -0.00798 -0.02054 1.16796 D44 -0.02768 -0.00001 0.00041 -0.00026 0.00015 -0.02753 D45 3.07372 -0.00002 0.00071 0.00009 0.00079 3.07452 D46 -3.08149 0.00002 0.00156 0.00091 0.00247 -3.07902 D47 0.01991 0.00001 0.00186 0.00125 0.00312 0.02303 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.118576 0.001800 NO RMS Displacement 0.024292 0.001200 NO Predicted change in Energy=-4.286546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123856 -0.682392 -0.232884 2 6 0 -0.187901 -1.422360 -0.745615 3 6 0 -1.451239 -0.593645 -0.880000 4 8 0 -1.654230 0.182301 0.209521 5 6 0 1.045103 0.848848 -0.259298 6 8 0 1.240978 1.618759 0.834051 7 6 0 -2.782294 1.071029 0.127974 8 1 0 -2.764896 1.650652 1.051106 9 1 0 -2.684202 1.726422 -0.740458 10 1 0 -3.711636 0.501012 0.047464 11 6 0 1.383120 1.084093 2.151248 12 1 0 1.438481 1.954339 2.808171 13 1 0 0.520750 0.472062 2.427722 14 1 0 2.306385 0.504283 2.254495 15 6 0 1.037279 -1.619714 0.964980 16 1 0 1.683120 -1.768237 1.824098 17 6 0 -0.044862 -2.263019 0.514871 18 1 0 -0.621199 -3.111855 0.869557 19 1 0 1.964584 -0.921133 -0.897195 20 1 0 -0.051547 -1.957680 -1.689163 21 8 0 -2.202800 -0.634929 -1.826794 22 8 0 0.843536 1.395886 -1.318933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590959 0.000000 3 C 2.656643 1.516855 0.000000 4 O 2.942988 2.374308 1.352906 0.000000 5 C 1.533492 2.629674 2.949200 2.819658 0.000000 6 O 2.539166 3.712875 3.883393 3.291759 1.351496 7 C 4.296826 3.702840 2.357724 1.438408 3.853351 8 H 4.713186 4.394600 3.239095 2.024328 4.108058 9 H 4.534459 4.018255 2.631042 2.085093 3.861264 10 H 4.986083 4.092070 2.677285 2.088243 4.779294 11 C 2.978552 4.140317 4.476256 3.716050 2.445471 12 H 4.037246 5.164940 5.333415 4.411118 3.284239 13 H 2.962318 3.763122 3.995685 3.120082 2.763510 14 H 2.998938 4.351330 5.015002 4.469011 2.833499 15 C 1.523466 2.113327 3.263357 3.325988 2.755489 16 H 2.392281 3.197463 4.303024 4.189195 3.405398 17 C 2.103193 1.521838 2.590439 2.943279 3.386898 18 H 3.187928 2.377167 3.176681 3.514863 4.442752 19 H 1.097784 2.215265 3.431529 3.941852 2.094085 20 H 2.264658 1.093363 2.115295 3.279193 3.335229 21 O 3.689098 2.418432 1.209532 2.261719 3.899681 22 O 2.361635 3.055334 3.068695 3.169826 1.209424 6 7 8 9 10 6 O 0.000000 7 C 4.121319 0.000000 8 H 4.011877 1.090156 0.000000 9 H 4.230568 1.092399 1.794980 0.000000 10 H 5.137749 1.093196 1.795908 1.782715 0.000000 11 C 1.428663 4.630819 4.328665 5.031665 5.542782 12 H 2.012156 5.077267 4.565948 5.444376 6.021409 13 H 2.091274 4.069116 3.752281 4.677873 4.855878 14 H 2.096380 5.544182 5.336685 5.947211 6.409959 15 C 3.247513 4.746559 5.015900 5.287208 5.281241 16 H 3.556321 5.556815 5.663141 6.153299 6.116314 17 C 4.101641 4.331178 4.796140 4.945463 4.615579 18 H 5.084060 4.766215 5.225885 5.500642 4.824878 19 H 3.157826 5.249051 5.725202 5.352132 5.927423 20 H 4.563786 4.464532 5.281231 4.626394 4.738912 21 O 4.900900 2.658425 3.717815 2.643455 2.660788 22 O 2.200676 3.917361 4.324671 3.590101 4.839156 11 12 13 14 15 11 C 0.000000 12 H 1.091761 0.000000 13 H 1.093025 1.784409 0.000000 14 H 1.095106 1.778336 1.794308 0.000000 15 C 2.972778 4.041308 2.604217 2.790133 0.000000 16 H 2.886661 3.858215 2.595074 2.395422 1.085012 17 C 3.989990 5.024504 3.385201 4.026489 1.336962 18 H 4.823485 5.802312 4.071411 4.854406 2.232967 19 H 3.694866 4.719625 3.883390 3.475886 2.194449 20 H 5.104841 6.144110 4.814552 5.212824 2.888640 21 O 5.624827 6.437868 5.171466 6.187688 4.388841 22 O 3.525694 4.206997 3.872346 3.962861 3.787828 16 17 18 19 20 16 H 0.000000 17 C 2.223691 0.000000 18 H 2.833080 1.085583 0.000000 19 H 2.863955 2.798653 3.821904 0.000000 20 H 3.922748 2.225093 2.864205 2.401338 0.000000 21 O 5.451034 3.576419 3.988350 4.279387 2.529130 22 O 4.538195 4.188039 5.220600 2.608292 3.490651 21 22 21 O 0.000000 22 O 3.696255 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.864113 0.990586 -0.666629 2 6 0 0.656720 1.388123 -0.421308 3 6 0 1.635034 0.265820 -0.131158 4 8 0 1.142638 -0.596962 0.787269 5 6 0 -1.101277 -0.503523 -0.917603 6 8 0 -1.937566 -1.255978 -0.168620 7 6 0 1.967509 -1.744564 1.054877 8 1 0 1.403399 -2.350895 1.763806 9 1 0 2.150912 -2.300628 0.132656 10 1 0 2.923045 -1.434939 1.486341 11 6 0 -2.561361 -0.778689 1.024758 12 1 0 -3.094634 -1.639823 1.432200 13 1 0 -1.820690 -0.431348 1.749647 14 1 0 -3.284017 0.016343 0.812744 15 6 0 -1.152132 1.802469 0.589890 16 1 0 -2.076631 2.066167 1.092898 17 6 0 0.121905 2.163621 0.773919 18 1 0 0.629053 2.809709 1.483751 19 1 0 -1.229636 1.479144 -1.579226 20 1 0 1.088784 1.993314 -1.222874 21 8 0 2.730615 0.162184 -0.633083 22 8 0 -0.548599 -1.023006 -1.859617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2470524 0.8437292 0.7074627 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 740.1015160768 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.03D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004748 0.002303 0.000229 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=206216512. 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) = -611.699785534 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0090 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 0.000076921 -0.000095090 0.000165889 2 6 0.000150020 -0.000172988 -0.000162199 3 6 -0.000106459 -0.000093279 0.000047023 4 8 0.000142709 0.000169696 -0.000033452 5 6 -0.000063826 0.000174111 -0.000164451 6 8 -0.000044872 0.000075977 -0.000024704 7 6 -0.000193031 -0.000132149 0.000065903 8 1 -0.000024868 -0.000017957 0.000013674 9 1 0.000065131 0.000062655 0.000015962 10 1 0.000053864 0.000039802 -0.000066197 11 6 0.000053938 -0.000124075 0.000141689 12 1 0.000022138 -0.000012291 0.000000647 13 1 0.000015816 0.000014015 -0.000032694 14 1 -0.000001912 -0.000004547 -0.000019521 15 6 -0.000062036 0.000047978 -0.000060987 16 1 0.000025893 0.000015692 0.000034803 17 6 -0.000061910 0.000064428 0.000038469 18 1 0.000013103 -0.000018345 0.000040581 19 1 -0.000009453 0.000005541 0.000008058 20 1 -0.000083710 0.000074597 -0.000001731 21 8 -0.000003794 -0.000032551 -0.000026369 22 8 0.000036338 -0.000041219 0.000019606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193031 RMS 0.000080109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331633 RMS 0.000067435 Search for a local minimum. Step number 27 out of a maximum of 117 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 19 20 21 22 23 24 25 26 27 DE= -8.63D-06 DEPred=-4.29D-06 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 1.5730D+00 2.1863D-01 Trust test= 2.01D+00 RLast= 7.29D-02 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 ITU= 0 -1 1 1 1 0 0 Eigenvalues --- 0.00033 0.00253 0.00353 0.00589 0.01090 Eigenvalues --- 0.01154 0.01730 0.01986 0.02045 0.03532 Eigenvalues --- 0.03880 0.04882 0.05382 0.05511 0.05974 Eigenvalues --- 0.07151 0.07948 0.09915 0.09968 0.10148 Eigenvalues --- 0.10576 0.10691 0.12047 0.14326 0.15875 Eigenvalues --- 0.15995 0.16042 0.16084 0.16219 0.16642 Eigenvalues --- 0.16888 0.21021 0.23438 0.24605 0.25118 Eigenvalues --- 0.25696 0.26913 0.27241 0.28474 0.30061 Eigenvalues --- 0.31157 0.31944 0.32027 0.32599 0.33757 Eigenvalues --- 0.34030 0.34197 0.34230 0.34323 0.34821 Eigenvalues --- 0.37388 0.37822 0.37972 0.40405 0.47886 Eigenvalues --- 0.50193 0.50992 0.59096 1.01195 1.02504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.69261117D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.33758 -2.10153 -0.76816 1.48398 -0.95187 Iteration 1 RMS(Cart)= 0.07685275 RMS(Int)= 0.00157561 Iteration 2 RMS(Cart)= 0.00257623 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00648 0.00010 -0.00217 -0.00024 -0.00241 3.00407 R2 2.89788 0.00008 0.00064 0.00006 0.00070 2.89857 R3 2.87893 -0.00006 0.00090 0.00024 0.00114 2.88008 R4 2.07451 -0.00001 0.00076 0.00025 0.00101 2.07552 R5 2.86644 0.00005 -0.00023 0.00018 -0.00005 2.86639 R6 2.87586 0.00004 0.00029 -0.00005 0.00023 2.87609 R7 2.06616 -0.00005 -0.00002 -0.00007 -0.00009 2.06607 R8 2.55662 0.00006 -0.00095 -0.00014 -0.00108 2.55554 R9 2.28568 0.00002 0.00018 0.00001 0.00019 2.28588 R10 2.71820 0.00005 -0.00085 -0.00003 -0.00088 2.71732 R11 2.55396 0.00003 -0.00070 0.00008 -0.00062 2.55334 R12 2.28548 -0.00004 -0.00001 -0.00005 -0.00006 2.28542 R13 2.69978 0.00014 -0.00131 0.00015 -0.00117 2.69862 R14 2.06010 0.00000 0.00007 0.00004 0.00011 2.06021 R15 2.06433 0.00003 -0.00002 0.00015 0.00014 2.06447 R16 2.06584 -0.00006 0.00024 -0.00015 0.00008 2.06593 R17 2.06313 -0.00001 -0.00023 -0.00002 -0.00026 2.06287 R18 2.06552 -0.00003 0.00077 0.00021 0.00098 2.06650 R19 2.06945 0.00000 0.00017 -0.00015 0.00002 2.06947 R20 2.05038 0.00004 -0.00015 -0.00004 -0.00019 2.05019 R21 2.52649 -0.00001 0.00003 -0.00012 -0.00009 2.52640 R22 2.05145 0.00002 -0.00013 0.00001 -0.00012 2.05133 A1 2.00042 0.00008 -0.00435 -0.00037 -0.00473 1.99569 A2 1.49109 0.00000 0.00046 -0.00008 0.00037 1.49146 A3 1.91269 -0.00003 0.00279 0.00032 0.00311 1.91580 A4 2.24590 -0.00008 -0.00179 -0.00083 -0.00263 2.24327 A5 1.81941 0.00000 0.00170 0.00074 0.00245 1.82186 A6 1.96657 0.00004 0.00130 0.00017 0.00146 1.96804 A7 2.05009 0.00008 0.00018 -0.00029 -0.00012 2.04997 A8 1.48318 -0.00004 0.00035 0.00013 0.00048 1.48366 A9 1.98560 0.00002 -0.00059 0.00041 -0.00019 1.98542 A10 2.04144 -0.00005 -0.00038 -0.00036 -0.00075 2.04069 A11 1.87015 -0.00007 0.00112 -0.00019 0.00093 1.87108 A12 2.01816 0.00008 -0.00100 0.00041 -0.00059 2.01757 A13 1.94654 0.00009 -0.00070 0.00015 -0.00055 1.94599 A14 2.17513 -0.00008 -0.00022 -0.00029 -0.00051 2.17462 A15 2.16124 -0.00001 0.00087 0.00014 0.00101 2.16225 A16 2.01128 -0.00005 -0.00001 -0.00038 -0.00040 2.01089 A17 2.15012 -0.00033 -0.00203 -0.00141 -0.00345 2.14667 A18 2.06610 0.00014 0.00173 0.00111 0.00283 2.06893 A19 2.06608 0.00019 0.00013 0.00030 0.00042 2.06650 A20 2.14969 -0.00028 -0.00033 -0.00109 -0.00142 2.14827 A21 1.84210 0.00001 -0.00001 0.00012 0.00011 1.84221 A22 1.92339 -0.00005 -0.00006 -0.00042 -0.00048 1.92291 A23 1.92699 0.00003 0.00021 0.00039 0.00059 1.92758 A24 1.93131 -0.00002 0.00046 -0.00026 0.00019 1.93150 A25 1.93175 0.00001 -0.00050 0.00018 -0.00032 1.93143 A26 1.90776 0.00001 -0.00009 0.00000 -0.00008 1.90767 A27 1.83537 0.00003 0.00056 0.00023 0.00079 1.83616 A28 1.94364 -0.00004 -0.00004 -0.00012 -0.00016 1.94348 A29 1.94868 -0.00003 0.00185 0.00023 0.00208 1.95076 A30 1.91149 0.00002 -0.00130 0.00006 -0.00124 1.91025 A31 1.89922 0.00000 0.00062 -0.00005 0.00056 1.89978 A32 1.92289 0.00001 -0.00162 -0.00032 -0.00194 1.92095 A33 2.30901 -0.00003 0.00163 0.00033 0.00196 2.31097 A34 1.64820 0.00004 -0.00070 -0.00002 -0.00071 1.64749 A35 2.32197 -0.00001 -0.00136 -0.00031 -0.00168 2.32029 A36 1.66004 0.00000 -0.00009 -0.00004 -0.00013 1.65991 A37 2.28186 0.00004 0.00115 0.00029 0.00144 2.28331 A38 2.34054 -0.00004 -0.00099 -0.00024 -0.00124 2.33930 D1 -0.24843 0.00002 0.00317 0.00045 0.00362 -0.24482 D2 -2.30553 0.00008 0.00339 0.00084 0.00423 -2.30130 D3 1.95591 0.00001 0.00440 0.00029 0.00469 1.96060 D4 2.03396 -0.00005 0.00012 -0.00064 -0.00053 2.03344 D5 -0.02313 0.00001 0.00033 -0.00025 0.00009 -0.02304 D6 -2.04488 -0.00006 0.00135 -0.00080 0.00055 -2.04433 D7 -2.28637 -0.00001 0.00183 -0.00048 0.00135 -2.28502 D8 1.93972 0.00005 0.00204 -0.00008 0.00197 1.94169 D9 -0.08202 -0.00002 0.00306 -0.00063 0.00243 -0.07960 D10 2.15114 0.00006 0.06321 0.01442 0.07764 2.22878 D11 -1.03641 0.00002 0.05830 0.01432 0.07263 -0.96378 D12 0.32288 0.00004 0.06791 0.01545 0.08336 0.40624 D13 -2.86467 0.00000 0.06300 0.01535 0.07834 -2.78632 D14 -2.04135 0.00007 0.06538 0.01510 0.08048 -1.96087 D15 1.05429 0.00002 0.06047 0.01500 0.07547 1.12976 D16 3.07887 -0.00002 -0.00518 0.00029 -0.00489 3.07398 D17 0.02631 -0.00001 -0.00038 0.00028 -0.00010 0.02621 D18 -1.14272 0.00006 -0.01116 -0.00054 -0.01171 -1.15443 D19 2.08790 0.00007 -0.00636 -0.00056 -0.00691 2.08099 D20 1.17056 0.00001 -0.00848 -0.00003 -0.00851 1.16205 D21 -1.88200 0.00002 -0.00368 -0.00004 -0.00372 -1.88572 D22 -0.80550 -0.00001 -0.01807 -0.00150 -0.01956 -0.82506 D23 2.36033 0.00002 -0.01584 -0.00140 -0.01724 2.34310 D24 0.91968 -0.00004 -0.01774 -0.00173 -0.01947 0.90021 D25 -2.19767 -0.00001 -0.01551 -0.00163 -0.01715 -2.21482 D26 -3.06525 -0.00004 -0.01842 -0.00165 -0.02007 -3.08532 D27 0.10059 0.00000 -0.01619 -0.00155 -0.01775 0.08284 D28 0.02638 -0.00001 -0.00037 0.00028 -0.00009 0.02629 D29 -3.07773 0.00001 -0.00184 -0.00009 -0.00193 -3.07966 D30 -2.03905 -0.00007 -0.00069 0.00061 -0.00008 -2.03912 D31 1.14003 -0.00005 -0.00216 0.00024 -0.00192 1.13811 D32 2.01588 0.00000 -0.00098 0.00084 -0.00013 2.01575 D33 -1.08823 0.00003 -0.00245 0.00047 -0.00198 -1.09020 D34 3.07004 0.00002 -0.00480 -0.00022 -0.00502 3.06502 D35 -0.09557 -0.00001 -0.00703 -0.00032 -0.00735 -0.10292 D36 -3.08833 -0.00009 0.00747 -0.01150 -0.00403 -3.09236 D37 -1.00257 -0.00014 0.00797 -0.01196 -0.00399 -1.00656 D38 1.10667 -0.00013 0.00795 -0.01198 -0.00403 1.10264 D39 -0.13412 0.00006 0.02241 0.00797 0.03038 -0.10374 D40 3.05343 0.00011 0.02729 0.00805 0.03533 3.08876 D41 -3.05843 -0.00002 -0.04615 -0.00949 -0.05564 -3.11408 D42 -0.98961 0.00001 -0.04739 -0.00934 -0.05673 -1.04634 D43 1.16796 -0.00003 -0.04818 -0.00968 -0.05786 1.11010 D44 -0.02753 0.00001 0.00042 -0.00029 0.00012 -0.02740 D45 3.07452 -0.00001 0.00205 0.00012 0.00216 3.07668 D46 -3.07902 0.00002 0.00503 -0.00036 0.00466 -3.07436 D47 0.02303 0.00000 0.00666 0.00005 0.00670 0.02973 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.364728 0.001800 NO RMS Displacement 0.076555 0.001200 NO Predicted change in Energy=-1.647891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100062 -0.667245 -0.198024 2 6 0 -0.191630 -1.414072 -0.746554 3 6 0 -1.457280 -0.594067 -0.909322 4 8 0 -1.705961 0.156547 0.187738 5 6 0 1.001784 0.863332 -0.218037 6 8 0 1.247888 1.630695 0.866512 7 6 0 -2.834625 1.041178 0.081760 8 1 0 -2.858677 1.597838 1.018839 9 1 0 -2.704408 1.718229 -0.765671 10 1 0 -3.756851 0.469297 -0.051000 11 6 0 1.502116 1.089163 2.163210 12 1 0 1.631487 1.955334 2.814867 13 1 0 0.658398 0.490137 2.516965 14 1 0 2.420237 0.492498 2.181326 15 6 0 0.990218 -1.610124 0.994329 16 1 0 1.615895 -1.761308 1.867660 17 6 0 -0.075321 -2.259096 0.513911 18 1 0 -0.654696 -3.112499 0.852108 19 1 0 1.961223 -0.893800 -0.840968 20 1 0 -0.026924 -1.944950 -1.688032 21 8 0 -2.174916 -0.624429 -1.882610 22 8 0 0.742368 1.412064 -1.264089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589686 0.000000 3 C 2.655428 1.516830 0.000000 4 O 2.949781 2.373382 1.352332 0.000000 5 C 1.533860 2.624907 2.940899 2.827735 0.000000 6 O 2.536852 3.734273 3.926969 3.370322 1.351170 7 C 4.298691 3.701321 2.356554 1.437945 3.852213 8 H 4.720484 4.393330 3.238234 2.024056 4.119772 9 H 4.526223 4.015685 2.631097 2.084403 3.842735 10 H 4.990285 4.091659 2.674974 2.088291 4.777842 11 C 2.970192 4.195436 4.586037 3.881239 2.443699 12 H 4.029621 5.230714 5.468959 4.612592 3.284433 13 H 2.984252 3.872868 4.170255 3.335682 2.781622 14 H 2.957900 4.362262 5.076206 4.594863 2.811844 15 C 1.524071 2.113261 3.262898 3.322814 2.754624 16 H 2.393764 3.197160 4.303311 4.187485 3.408225 17 C 2.102942 1.521961 2.589928 2.932696 3.383114 18 H 3.187666 2.377983 3.176362 3.497599 4.438059 19 H 1.098318 2.216838 3.432299 3.950911 2.096682 20 H 2.263350 1.093317 2.115938 3.279324 3.332503 21 O 3.683089 2.418178 1.209633 2.261898 3.882739 22 O 2.363888 3.021132 2.998145 3.111019 1.209391 6 7 8 9 10 6 O 0.000000 7 C 4.198842 0.000000 8 H 4.109520 1.090214 0.000000 9 H 4.276953 1.092472 1.795207 0.000000 10 H 5.219012 1.093241 1.795795 1.782757 0.000000 11 C 1.428046 4.810619 4.537052 5.164194 5.739660 12 H 2.012120 5.315234 4.849236 5.628184 6.281377 13 H 2.091020 4.293609 3.980100 4.857198 5.107769 14 H 2.097292 5.685314 5.517253 6.037316 6.568123 15 C 3.253559 4.742532 5.010550 5.275016 5.286905 16 H 3.555758 5.554321 5.659164 6.140572 6.125622 17 C 4.123795 4.323462 4.783091 4.936451 4.617025 18 H 5.110570 4.753794 5.203134 5.491307 4.823715 19 H 3.130081 5.253163 5.735727 5.347567 5.931142 20 H 4.575596 4.464561 5.281791 4.630178 4.735062 21 O 4.935468 2.658611 3.718119 2.648766 2.655852 22 O 2.200638 3.839758 4.267762 3.496058 4.754300 11 12 13 14 15 11 C 0.000000 12 H 1.091625 0.000000 13 H 1.093542 1.783942 0.000000 14 H 1.095118 1.778592 1.793526 0.000000 15 C 2.985712 4.054390 2.615267 2.806232 0.000000 16 H 2.868009 3.835475 2.531284 2.413502 1.084913 17 C 4.052078 5.095980 3.479777 4.071775 1.336914 18 H 4.901508 5.895929 4.180304 4.921182 2.232285 19 H 3.628774 4.646657 3.858541 3.356602 2.196426 20 H 5.135744 6.183740 4.907271 5.186683 2.888208 21 O 5.729364 6.573444 5.350344 6.235265 4.389356 22 O 3.525316 4.209935 3.892732 3.941032 3.780939 16 17 18 19 20 16 H 0.000000 17 C 2.222755 0.000000 18 H 2.830661 1.085518 0.000000 19 H 2.865046 2.801292 3.825201 0.000000 20 H 3.921164 2.224766 2.865236 2.403157 0.000000 21 O 5.452271 3.581026 3.997530 4.273783 2.528933 22 O 4.543257 4.160206 5.186689 2.642280 3.470026 21 22 21 O 0.000000 22 O 3.611152 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.859260 0.960893 -0.674126 2 6 0 0.660021 1.372867 -0.452396 3 6 0 1.647103 0.263897 -0.141547 4 8 0 1.177218 -0.562582 0.820192 5 6 0 -1.083310 -0.542683 -0.878543 6 8 0 -1.972512 -1.259015 -0.156154 7 6 0 2.006862 -1.701109 1.108522 8 1 0 1.462427 -2.277472 1.856827 9 1 0 2.161912 -2.293159 0.203575 10 1 0 2.975427 -1.378507 1.499657 11 6 0 -2.698941 -0.715573 0.946700 12 1 0 -3.301466 -1.542206 1.327865 13 1 0 -2.025050 -0.363501 1.732671 14 1 0 -3.366659 0.094091 0.633841 15 6 0 -1.141997 1.803173 0.564187 16 1 0 -2.062997 2.078445 1.067197 17 6 0 0.131504 2.175777 0.727591 18 1 0 0.640240 2.841496 1.417775 19 1 0 -1.238082 1.421112 -1.596619 20 1 0 1.081301 1.960257 -1.272664 21 8 0 2.732104 0.144123 -0.662736 22 8 0 -0.474179 -1.103029 -1.760359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2734591 0.8309505 0.6939459 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 739.2762954598 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.10D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.014487 0.005657 0.000562 Ang= 1.78 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=206216512. 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) = -611.699821158 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0090 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 0.000074967 0.000486585 0.000120227 2 6 0.000147754 -0.000609974 -0.000016719 3 6 -0.000296851 -0.000028487 -0.000209725 4 8 0.000114850 0.000096152 0.000047189 5 6 -0.000134455 -0.000315943 -0.000385628 6 8 0.000103503 0.000342261 0.000011967 7 6 -0.000276207 -0.000115205 -0.000006760 8 1 -0.000015316 -0.000009394 0.000014540 9 1 0.000091428 0.000078214 0.000045093 10 1 0.000070318 0.000036158 -0.000061561 11 6 -0.000068534 -0.000381857 0.000418450 12 1 0.000023312 0.000002681 -0.000013508 13 1 0.000073096 0.000078251 -0.000055826 14 1 0.000070774 -0.000007818 -0.000124931 15 6 -0.000032340 -0.000134862 -0.000086949 16 1 -0.000002627 0.000191796 0.000115163 17 6 0.000047883 0.000324162 0.000064894 18 1 -0.000010968 -0.000056109 -0.000038632 19 1 -0.000009148 -0.000125849 0.000025209 20 1 -0.000134804 0.000095901 -0.000061833 21 8 0.000027119 -0.000085641 0.000073737 22 8 0.000136246 0.000138978 0.000125602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609974 RMS 0.000173625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000829116 RMS 0.000182639 Search for a local minimum. Step number 28 out of a maximum of 117 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 20 21 22 23 24 25 26 27 28 DE= -3.56D-05 DEPred=-1.65D-05 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.5730D+00 6.7847D-01 Trust test= 2.16D+00 RLast= 2.26D-01 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 ITU= 1 0 -1 1 1 1 0 0 Eigenvalues --- -0.00075 0.00171 0.00257 0.00347 0.01036 Eigenvalues --- 0.01128 0.01703 0.01811 0.02030 0.03510 Eigenvalues --- 0.03880 0.04580 0.04942 0.05352 0.05932 Eigenvalues --- 0.07109 0.07920 0.09817 0.09953 0.10152 Eigenvalues --- 0.10548 0.10660 0.11738 0.14317 0.15832 Eigenvalues --- 0.15948 0.16039 0.16041 0.16193 0.16650 Eigenvalues --- 0.16903 0.20992 0.23112 0.23954 0.25058 Eigenvalues --- 0.25764 0.26471 0.27137 0.28529 0.30004 Eigenvalues --- 0.31161 0.31983 0.32010 0.32474 0.33755 Eigenvalues --- 0.34027 0.34171 0.34231 0.34319 0.34856 Eigenvalues --- 0.37326 0.37784 0.37970 0.40307 0.47727 Eigenvalues --- 0.49278 0.50954 0.57427 1.01203 1.02476 Use linear search instead of GDIIS. RFO step: Lambda=-8.29881656D-04 EMin=-7.50312436D-04 I= 1 Eig= -7.50D-04 Dot1= -1.52D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.52D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 8.68D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.20737425 RMS(Int)= 0.01114726 Iteration 2 RMS(Cart)= 0.02134362 RMS(Int)= 0.00013866 Iteration 3 RMS(Cart)= 0.00031834 RMS(Int)= 0.00002716 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00407 0.00046 0.00000 -0.00072 -0.00073 3.00334 R2 2.89857 -0.00016 0.00000 -0.00505 -0.00505 2.89352 R3 2.88008 -0.00007 0.00000 0.00599 0.00598 2.88605 R4 2.07552 0.00000 0.00000 0.00303 0.00303 2.07855 R5 2.86639 0.00023 0.00000 0.00323 0.00323 2.86962 R6 2.87609 -0.00009 0.00000 -0.00414 -0.00413 2.87196 R7 2.06607 -0.00001 0.00000 0.00088 0.00088 2.06695 R8 2.55554 0.00009 0.00000 -0.00275 -0.00275 2.55278 R9 2.28588 -0.00007 0.00000 -0.00068 -0.00068 2.28520 R10 2.71732 0.00010 0.00000 -0.00192 -0.00192 2.71540 R11 2.55334 0.00024 0.00000 0.00209 0.00209 2.55543 R12 2.28542 -0.00007 0.00000 -0.00009 -0.00009 2.28532 R13 2.69862 0.00034 0.00000 -0.00136 -0.00136 2.69726 R14 2.06021 0.00001 0.00000 0.00035 0.00035 2.06055 R15 2.06447 0.00002 0.00000 -0.00038 -0.00038 2.06409 R16 2.06593 -0.00007 0.00000 0.00116 0.00116 2.06708 R17 2.06287 0.00000 0.00000 -0.00054 -0.00054 2.06233 R18 2.06650 -0.00012 0.00000 0.00129 0.00129 2.06778 R19 2.06947 0.00006 0.00000 0.00051 0.00051 2.06998 R20 2.05019 0.00006 0.00000 -0.00069 -0.00069 2.04950 R21 2.52640 -0.00009 0.00000 -0.00142 -0.00141 2.52499 R22 2.05133 0.00004 0.00000 0.00003 0.00003 2.05136 A1 1.99569 0.00044 0.00000 0.00834 0.00829 2.00398 A2 1.49146 -0.00009 0.00000 -0.00160 -0.00157 1.48989 A3 1.91580 -0.00013 0.00000 0.00163 0.00158 1.91737 A4 2.24327 -0.00031 0.00000 -0.01787 -0.01783 2.22544 A5 1.82186 0.00003 0.00000 0.01068 0.01060 1.83245 A6 1.96804 0.00008 0.00000 -0.00068 -0.00069 1.96735 A7 2.04997 0.00027 0.00000 0.00370 0.00368 2.05365 A8 1.48366 -0.00011 0.00000 0.00145 0.00143 1.48509 A9 1.98542 0.00001 0.00000 -0.00525 -0.00524 1.98017 A10 2.04069 -0.00009 0.00000 0.00546 0.00545 2.04614 A11 1.87108 -0.00019 0.00000 -0.00247 -0.00246 1.86863 A12 2.01757 0.00017 0.00000 -0.00223 -0.00222 2.01535 A13 1.94599 0.00016 0.00000 -0.00070 -0.00070 1.94528 A14 2.17462 -0.00013 0.00000 -0.00153 -0.00154 2.17308 A15 2.16225 -0.00004 0.00000 0.00204 0.00203 2.16428 A16 2.01089 -0.00010 0.00000 -0.00317 -0.00317 2.00772 A17 2.14667 -0.00083 0.00000 -0.01285 -0.01291 2.13376 A18 2.06893 0.00063 0.00000 0.01664 0.01657 2.08549 A19 2.06650 0.00019 0.00000 -0.00471 -0.00478 2.06173 A20 2.14827 -0.00065 0.00000 -0.00211 -0.00211 2.14615 A21 1.84221 0.00000 0.00000 0.00047 0.00047 1.84268 A22 1.92291 -0.00007 0.00000 0.00093 0.00093 1.92384 A23 1.92758 0.00003 0.00000 0.00017 0.00017 1.92775 A24 1.93150 -0.00003 0.00000 0.00086 0.00086 1.93236 A25 1.93143 0.00003 0.00000 -0.00246 -0.00246 1.92897 A26 1.90767 0.00004 0.00000 0.00005 0.00005 1.90772 A27 1.83616 0.00003 0.00000 0.00022 0.00022 1.83638 A28 1.94348 0.00001 0.00000 0.00385 0.00385 1.94733 A29 1.95076 -0.00020 0.00000 0.00032 0.00032 1.95108 A30 1.91025 0.00004 0.00000 -0.00277 -0.00277 1.90748 A31 1.89978 0.00005 0.00000 0.00200 0.00200 1.90178 A32 1.92095 0.00008 0.00000 -0.00352 -0.00352 1.91742 A33 2.31097 -0.00013 0.00000 0.00348 0.00349 2.31446 A34 1.64749 0.00008 0.00000 -0.00205 -0.00207 1.64542 A35 2.32029 0.00005 0.00000 -0.00122 -0.00122 2.31907 A36 1.65991 0.00012 0.00000 0.00233 0.00234 1.66225 A37 2.28331 -0.00010 0.00000 -0.00234 -0.00235 2.28096 A38 2.33930 -0.00003 0.00000 -0.00012 -0.00013 2.33917 D1 -0.24482 0.00018 0.00000 0.02861 0.02862 -0.21620 D2 -2.30130 0.00029 0.00000 0.02094 0.02096 -2.28034 D3 1.96060 0.00015 0.00000 0.02336 0.02336 1.98396 D4 2.03344 -0.00010 0.00000 0.00987 0.00987 2.04331 D5 -0.02304 0.00002 0.00000 0.00220 0.00221 -0.02084 D6 -2.04433 -0.00012 0.00000 0.00462 0.00461 -2.03971 D7 -2.28502 -0.00006 0.00000 0.00867 0.00868 -2.27634 D8 1.94169 0.00006 0.00000 0.00101 0.00101 1.94270 D9 -0.07960 -0.00008 0.00000 0.00342 0.00342 -0.07618 D10 2.22878 0.00013 0.00000 0.21242 0.21238 2.44116 D11 -0.96378 -0.00002 0.00000 0.19070 0.19060 -0.77318 D12 0.40624 0.00005 0.00000 0.21890 0.21894 0.62518 D13 -2.78632 -0.00010 0.00000 0.19718 0.19717 -2.58916 D14 -1.96087 0.00024 0.00000 0.22622 0.22631 -1.73455 D15 1.12976 0.00009 0.00000 0.20451 0.20453 1.33429 D16 3.07398 -0.00007 0.00000 -0.00055 -0.00056 3.07342 D17 0.02621 -0.00002 0.00000 -0.00253 -0.00253 0.02368 D18 -1.15443 0.00033 0.00000 0.00322 0.00322 -1.15121 D19 2.08099 0.00039 0.00000 0.00124 0.00125 2.08224 D20 1.16205 0.00010 0.00000 -0.00161 -0.00158 1.16047 D21 -1.88572 0.00015 0.00000 -0.00359 -0.00355 -1.88927 D22 -0.82506 -0.00005 0.00000 -0.06387 -0.06388 -0.88894 D23 2.34310 0.00005 0.00000 -0.05618 -0.05619 2.28691 D24 0.90021 -0.00008 0.00000 -0.05653 -0.05652 0.84369 D25 -2.21482 0.00002 0.00000 -0.04883 -0.04883 -2.26365 D26 -3.08532 -0.00010 0.00000 -0.05731 -0.05731 3.14056 D27 0.08284 0.00000 0.00000 -0.04962 -0.04962 0.03322 D28 0.02629 -0.00002 0.00000 -0.00244 -0.00245 0.02384 D29 -3.07966 0.00008 0.00000 0.00107 0.00106 -3.07860 D30 -2.03912 -0.00025 0.00000 -0.00836 -0.00838 -2.04750 D31 1.13811 -0.00016 0.00000 -0.00486 -0.00486 1.13325 D32 2.01575 -0.00004 0.00000 -0.00786 -0.00786 2.00789 D33 -1.09020 0.00005 0.00000 -0.00435 -0.00435 -1.09455 D34 3.06502 0.00001 0.00000 -0.02326 -0.02325 3.04176 D35 -0.10292 -0.00009 0.00000 -0.03095 -0.03096 -0.13388 D36 -3.09236 -0.00010 0.00000 0.06925 0.06925 -3.02311 D37 -1.00656 -0.00017 0.00000 0.07103 0.07103 -0.93553 D38 1.10264 -0.00015 0.00000 0.07181 0.07181 1.17445 D39 -0.10374 0.00007 0.00000 0.08459 0.08469 -0.01905 D40 3.08876 0.00020 0.00000 0.10568 0.10559 -3.08884 D41 -3.11408 -0.00006 0.00000 -0.11675 -0.11675 3.05236 D42 -1.04634 0.00001 0.00000 -0.11792 -0.11792 -1.16427 D43 1.11010 -0.00002 0.00000 -0.11944 -0.11944 0.99066 D44 -0.02740 0.00001 0.00000 0.00261 0.00262 -0.02479 D45 3.07668 -0.00009 0.00000 -0.00115 -0.00117 3.07552 D46 -3.07436 0.00009 0.00000 0.00020 0.00023 -3.07413 D47 0.02973 -0.00001 0.00000 -0.00356 -0.00355 0.02617 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.962748 0.001800 NO RMS Displacement 0.217016 0.001200 NO Predicted change in Energy=-2.868962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025693 -0.613703 -0.090093 2 6 0 -0.206480 -1.382700 -0.735278 3 6 0 -1.478498 -0.591889 -0.985362 4 8 0 -1.867591 0.080594 0.119734 5 6 0 0.889874 0.911241 -0.065036 6 8 0 1.286676 1.653847 0.993138 7 6 0 -2.991207 0.956846 -0.065832 8 1 0 -3.093677 1.504167 0.871670 9 1 0 -2.802542 1.642500 -0.894893 10 1 0 -3.896430 0.378912 -0.273379 11 6 0 1.841094 1.083266 2.178180 12 1 0 2.140951 1.933979 2.792505 13 1 0 1.101635 0.487538 2.721899 14 1 0 2.723975 0.472436 1.960735 15 6 0 0.858163 -1.581546 1.079375 16 1 0 1.424230 -1.735990 1.991493 17 6 0 -0.157182 -2.243079 0.516538 18 1 0 -0.738492 -3.115165 0.799257 19 1 0 1.936010 -0.808693 -0.675861 20 1 0 0.041141 -1.895968 -1.668875 21 8 0 -2.090665 -0.590829 -2.028239 22 8 0 0.483707 1.488957 -1.046759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589299 0.000000 3 C 2.659503 1.518537 0.000000 4 O 2.982812 2.373092 1.350875 0.000000 5 C 1.531185 2.629331 2.952217 2.885780 0.000000 6 O 2.526516 3.799678 4.074798 3.631440 1.352275 7 C 4.313085 3.698154 2.352106 1.436929 3.881349 8 H 4.730705 4.387731 3.232772 2.023673 4.134931 9 H 4.515921 3.989593 2.598802 2.084023 3.854522 10 H 5.024558 4.114895 2.701069 2.087995 4.820321 11 C 2.947821 4.331488 4.881991 4.358543 2.442628 12 H 4.005479 5.381083 5.809708 5.162088 3.282793 13 H 3.020894 4.142587 4.643925 3.969026 2.826902 14 H 2.875718 4.392902 5.241475 4.962389 2.767711 15 C 1.527234 2.113284 3.271475 3.333670 2.743113 16 H 2.398200 3.196765 4.312362 4.199946 3.394507 17 C 2.102870 1.519777 2.593840 2.912457 3.374061 18 H 3.187571 2.374714 3.177955 3.456804 4.428377 19 H 1.099919 2.218847 3.435355 3.986375 2.103730 20 H 2.259668 1.093784 2.115919 3.278594 3.342614 21 O 3.669962 2.418463 1.209274 2.261495 3.872209 22 O 2.372791 2.969814 2.860758 2.978723 1.209342 6 7 8 9 10 6 O 0.000000 7 C 4.461783 0.000000 8 H 4.384592 1.090398 0.000000 9 H 4.504053 1.092272 1.795728 0.000000 10 H 5.485810 1.093852 1.794923 1.783122 0.000000 11 C 1.427329 5.329419 5.122118 5.596417 6.278969 12 H 2.011463 5.955160 5.592466 6.174139 6.947507 13 H 2.093593 4.974239 4.696544 5.445891 5.827877 14 H 2.097095 6.083168 6.007962 6.329776 6.987831 15 C 3.264786 4.751062 5.018148 5.262412 5.317848 16 H 3.536471 5.565971 5.671340 6.132783 6.157263 17 C 4.183049 4.313974 4.773988 4.907931 4.634736 18 H 5.184821 4.733327 5.185592 5.455807 4.830290 19 H 3.044880 5.269415 5.748210 5.339495 5.965716 20 H 4.608563 4.461326 5.276587 4.605034 4.756780 21 O 5.057047 2.656561 3.715442 2.603652 2.698281 22 O 2.198437 3.649710 4.059344 3.293338 4.584312 11 12 13 14 15 11 C 0.000000 12 H 1.091340 0.000000 13 H 1.094222 1.782514 0.000000 14 H 1.095388 1.779851 1.792090 0.000000 15 C 3.045448 4.115736 2.652975 2.911510 0.000000 16 H 2.856017 3.824132 2.362549 2.562699 1.084548 17 C 4.221224 5.282921 3.728875 4.214355 1.336165 18 H 5.116886 6.144761 4.479073 5.119433 2.231538 19 H 3.425502 4.426490 3.731108 3.035427 2.199979 20 H 5.188015 6.243526 5.107313 5.097157 2.884314 21 O 5.996273 6.893534 5.823871 6.342177 4.397087 22 O 3.522402 4.205288 3.948096 3.885504 3.753485 16 17 18 19 20 16 H 0.000000 17 C 2.221148 0.000000 18 H 2.828589 1.085535 0.000000 19 H 2.869943 2.803700 3.827368 0.000000 20 H 3.916226 2.221677 2.861109 2.399745 0.000000 21 O 5.461147 3.597801 4.024348 4.253294 2.525298 22 O 4.529441 4.096672 5.108765 2.743346 3.469958 21 22 21 O 0.000000 22 O 3.451986 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.864144 0.869948 -0.658278 2 6 0 0.651499 1.330597 -0.529831 3 6 0 1.685745 0.268515 -0.200784 4 8 0 1.320503 -0.459850 0.876689 5 6 0 -1.071710 -0.645564 -0.726605 6 8 0 -2.087864 -1.264526 -0.083981 7 6 0 2.180294 -1.570600 1.179609 8 1 0 1.683901 -2.114288 1.983951 9 1 0 2.299822 -2.206604 0.299684 10 1 0 3.162384 -1.215967 1.505564 11 6 0 -3.034102 -0.567210 0.725741 12 1 0 -3.767462 -1.319391 1.021424 13 1 0 -2.565559 -0.147574 1.621116 14 1 0 -3.542713 0.225045 0.165812 15 6 0 -1.115457 1.790111 0.534444 16 1 0 -2.018546 2.081169 1.059762 17 6 0 0.154809 2.196409 0.616202 18 1 0 0.677769 2.917558 1.236559 19 1 0 -1.294827 1.258538 -1.592800 20 1 0 1.017072 1.874110 -1.405796 21 8 0 2.724426 0.114614 -0.800616 22 8 0 -0.353745 -1.313467 -1.434375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576320 0.7882926 0.6512801 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 736.0409177386 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.10D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999313 0.036835 0.003713 -0.001845 Ang= 4.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.700071615 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0090 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 -0.000070910 -0.000561811 0.000782222 2 6 0.000438719 0.000310483 -0.001070710 3 6 0.000115525 -0.000544549 0.000954525 4 8 0.000188324 0.000229485 -0.000162964 5 6 0.000303972 0.000630165 -0.001579647 6 8 -0.000153196 0.000005767 0.000323086 7 6 -0.000820404 -0.000158856 0.000216388 8 1 -0.000063804 -0.000091833 0.000040662 9 1 0.000230523 0.000110991 0.000154986 10 1 0.000196003 0.000122964 -0.000127212 11 6 0.000041261 -0.001009255 0.000514067 12 1 0.000184091 -0.000113437 0.000097709 13 1 -0.000008382 0.000538706 -0.000131139 14 1 0.000069948 -0.000298792 -0.000113666 15 6 0.000133279 0.000783286 -0.000118142 16 1 0.000150148 0.000317930 0.000206881 17 6 -0.000427619 -0.000262830 0.000090009 18 1 0.000049340 0.000048971 0.000196203 19 1 0.000105267 0.000022432 0.000239334 20 1 -0.000216840 0.000121305 0.000017943 21 8 -0.000104475 -0.000214587 -0.000728700 22 8 -0.000340770 0.000013464 0.000198166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579647 RMS 0.000417053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003404942 RMS 0.000570485 Search for a local minimum. Step number 29 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 28 29 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 ITU= -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01766 0.00015 0.00247 0.00323 0.00669 Eigenvalues --- 0.01080 0.01210 0.01710 0.02029 0.03491 Eigenvalues --- 0.03728 0.04327 0.04842 0.05243 0.05789 Eigenvalues --- 0.07132 0.07821 0.09484 0.09911 0.10143 Eigenvalues --- 0.10503 0.10550 0.11225 0.14053 0.15460 Eigenvalues --- 0.15919 0.16038 0.16040 0.16186 0.16609 Eigenvalues --- 0.16885 0.20953 0.22254 0.23631 0.24137 Eigenvalues --- 0.25565 0.26354 0.27073 0.28434 0.29950 Eigenvalues --- 0.31155 0.31958 0.32008 0.32350 0.33733 Eigenvalues --- 0.33789 0.34171 0.34229 0.34319 0.34854 Eigenvalues --- 0.37055 0.37780 0.37968 0.39547 0.43768 Eigenvalues --- 0.48435 0.50895 0.53466 1.01202 1.02169 RFO step: Lambda=-1.80259909D-02 EMin=-1.76603671D-02 I= 1 Eig= -1.77D-02 Dot1= 1.53D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.53D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.31D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15823444 RMS(Int)= 0.02263312 Iteration 2 RMS(Cart)= 0.04166434 RMS(Int)= 0.00157415 Iteration 3 RMS(Cart)= 0.00211346 RMS(Int)= 0.00024286 Iteration 4 RMS(Cart)= 0.00000689 RMS(Int)= 0.00024282 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00334 0.00044 0.00000 -0.02696 -0.02706 2.97628 R2 2.89352 -0.00025 0.00000 0.01426 0.01426 2.90778 R3 2.88605 -0.00064 0.00000 -0.03019 -0.02988 2.85618 R4 2.07855 -0.00004 0.00000 0.00011 0.00011 2.07865 R5 2.86962 -0.00013 0.00000 -0.01930 -0.01930 2.85032 R6 2.87196 0.00035 0.00000 0.03058 0.03031 2.90227 R7 2.06695 -0.00012 0.00000 -0.00391 -0.00391 2.06304 R8 2.55278 0.00028 0.00000 0.00061 0.00061 2.55339 R9 2.28520 0.00068 0.00000 0.01129 0.01129 2.29648 R10 2.71540 0.00031 0.00000 0.00394 0.00394 2.71935 R11 2.55543 0.00010 0.00000 -0.01058 -0.01058 2.54485 R12 2.28532 -0.00004 0.00000 0.00031 0.00031 2.28563 R13 2.69726 0.00076 0.00000 0.00540 0.00540 2.70266 R14 2.06055 -0.00001 0.00000 0.00009 0.00009 2.06065 R15 2.06409 -0.00001 0.00000 0.00181 0.00181 2.06590 R16 2.06708 -0.00020 0.00000 -0.00534 -0.00534 2.06174 R17 2.06233 0.00002 0.00000 0.00217 0.00217 2.06450 R18 2.06778 -0.00035 0.00000 -0.00865 -0.00865 2.05913 R19 2.06998 0.00025 0.00000 0.00222 0.00222 2.07220 R20 2.04950 0.00021 0.00000 0.00116 0.00116 2.05066 R21 2.52499 0.00022 0.00000 0.01224 0.01232 2.53731 R22 2.05136 -0.00001 0.00000 -0.00474 -0.00474 2.04662 A1 2.00398 0.00078 0.00000 0.01823 0.01815 2.02212 A2 1.48989 0.00015 0.00000 0.02447 0.02429 1.51417 A3 1.91737 -0.00013 0.00000 0.01105 0.01121 1.92858 A4 2.22544 -0.00081 0.00000 0.00031 -0.00057 2.22487 A5 1.83245 -0.00008 0.00000 -0.03695 -0.03707 1.79538 A6 1.96735 0.00024 0.00000 -0.00030 -0.00066 1.96669 A7 2.05365 0.00083 0.00000 0.03859 0.03817 2.09182 A8 1.48509 -0.00024 0.00000 -0.01116 -0.01095 1.47414 A9 1.98017 -0.00014 0.00000 -0.01103 -0.01104 1.96913 A10 2.04614 -0.00050 0.00000 -0.03112 -0.03047 2.01567 A11 1.86863 -0.00026 0.00000 0.00841 0.00798 1.87660 A12 2.01535 0.00038 0.00000 0.00339 0.00312 2.01847 A13 1.94528 0.00035 0.00000 0.01646 0.01635 1.96163 A14 2.17308 -0.00058 0.00000 -0.02260 -0.02270 2.15039 A15 2.16428 0.00022 0.00000 0.00530 0.00518 2.16946 A16 2.00772 0.00059 0.00000 0.03614 0.03614 2.04386 A17 2.13376 -0.00340 0.00000 -0.06940 -0.06945 2.06430 A18 2.08549 0.00176 0.00000 0.02253 0.02248 2.10797 A19 2.06173 0.00163 0.00000 0.04815 0.04810 2.10983 A20 2.14615 -0.00222 0.00000 -0.02193 -0.02193 2.12423 A21 1.84268 -0.00001 0.00000 0.00093 0.00091 1.84359 A22 1.92384 -0.00023 0.00000 -0.01281 -0.01282 1.91102 A23 1.92775 0.00009 0.00000 0.00538 0.00537 1.93312 A24 1.93236 -0.00001 0.00000 0.00026 0.00024 1.93260 A25 1.92897 0.00004 0.00000 0.00508 0.00507 1.93404 A26 1.90772 0.00011 0.00000 0.00108 0.00107 1.90879 A27 1.83638 0.00035 0.00000 0.01454 0.01428 1.85066 A28 1.94733 -0.00039 0.00000 -0.02964 -0.02961 1.91772 A29 1.95108 0.00001 0.00000 0.03633 0.03620 1.98727 A30 1.90748 -0.00012 0.00000 -0.01804 -0.01812 1.88936 A31 1.90178 -0.00001 0.00000 -0.00572 -0.00613 1.89565 A32 1.91742 0.00017 0.00000 0.00207 0.00217 1.91959 A33 2.31446 -0.00037 0.00000 -0.00014 -0.00047 2.31399 A34 1.64542 0.00020 0.00000 -0.00426 -0.00429 1.64113 A35 2.31907 0.00015 0.00000 0.00109 0.00079 2.31986 A36 1.66225 -0.00011 0.00000 -0.00998 -0.01038 1.65187 A37 2.28096 0.00026 0.00000 0.03218 0.03222 2.31318 A38 2.33917 -0.00015 0.00000 -0.02114 -0.02114 2.31804 D1 -0.21620 0.00000 0.00000 -0.07114 -0.07130 -0.28750 D2 -2.28034 0.00055 0.00000 -0.03653 -0.03674 -2.31708 D3 1.98396 0.00025 0.00000 -0.03408 -0.03430 1.94966 D4 2.04331 -0.00063 0.00000 -0.05273 -0.05277 1.99053 D5 -0.02084 -0.00008 0.00000 -0.01812 -0.01821 -0.03905 D6 -2.03971 -0.00037 0.00000 -0.01568 -0.01577 -2.05549 D7 -2.27634 -0.00032 0.00000 -0.04363 -0.04361 -2.31995 D8 1.94270 0.00023 0.00000 -0.00902 -0.00905 1.93365 D9 -0.07618 -0.00007 0.00000 -0.00658 -0.00661 -0.08279 D10 2.44116 0.00015 0.00000 0.06019 0.06027 2.50142 D11 -0.77318 0.00011 0.00000 0.08337 0.08339 -0.68979 D12 0.62518 -0.00023 0.00000 0.00853 0.00876 0.63395 D13 -2.58916 -0.00027 0.00000 0.03171 0.03188 -2.55727 D14 -1.73455 0.00039 0.00000 0.05890 0.05868 -1.67588 D15 1.33429 0.00035 0.00000 0.08208 0.08180 1.41609 D16 3.07342 -0.00013 0.00000 -0.01508 -0.01504 3.05837 D17 0.02368 0.00009 0.00000 0.02070 0.02089 0.04457 D18 -1.15121 0.00075 0.00000 0.02891 0.02891 -1.12230 D19 2.08224 0.00097 0.00000 0.06470 0.06484 2.14708 D20 1.16047 -0.00007 0.00000 -0.03723 -0.03739 1.12308 D21 -1.88927 0.00015 0.00000 -0.00145 -0.00146 -1.89072 D22 -0.88894 -0.00025 0.00000 -0.07152 -0.07088 -0.95982 D23 2.28691 0.00008 0.00000 -0.04519 -0.04468 2.24223 D24 0.84369 -0.00036 0.00000 -0.08153 -0.08180 0.76189 D25 -2.26365 -0.00003 0.00000 -0.05520 -0.05559 -2.31924 D26 3.14056 -0.00050 0.00000 -0.09563 -0.09581 3.04475 D27 0.03322 -0.00017 0.00000 -0.06930 -0.06961 -0.03639 D28 0.02384 0.00008 0.00000 0.02040 0.02019 0.04403 D29 -3.07860 0.00021 0.00000 -0.00438 -0.00489 -3.08349 D30 -2.04750 -0.00065 0.00000 -0.01185 -0.01190 -2.05940 D31 1.13325 -0.00051 0.00000 -0.03663 -0.03698 1.09627 D32 2.00789 -0.00015 0.00000 0.00312 0.00296 2.01085 D33 -1.09455 -0.00001 0.00000 -0.02166 -0.02212 -1.11667 D34 3.04176 0.00025 0.00000 0.07360 0.07379 3.11555 D35 -0.13388 -0.00010 0.00000 0.04678 0.04660 -0.08728 D36 -3.02311 -0.00028 0.00000 -0.14852 -0.14852 3.11156 D37 -0.93553 -0.00042 0.00000 -0.15445 -0.15443 -1.08996 D38 1.17445 -0.00038 0.00000 -0.15798 -0.15800 1.01645 D39 -0.01905 -0.00054 0.00000 -0.18582 -0.18573 -0.20478 D40 -3.08884 -0.00050 0.00000 -0.20776 -0.20785 2.98649 D41 3.05236 -0.00034 0.00000 -0.16798 -0.16772 2.88464 D42 -1.16427 -0.00048 0.00000 -0.19638 -0.19623 -1.36050 D43 0.99066 -0.00054 0.00000 -0.18881 -0.18922 0.80145 D44 -0.02479 -0.00009 0.00000 -0.02121 -0.02100 -0.04578 D45 3.07552 -0.00022 0.00000 0.00691 0.00616 3.08167 D46 -3.07413 0.00017 0.00000 0.01484 0.01524 -3.05889 D47 0.02617 0.00005 0.00000 0.04295 0.04239 0.06857 Item Value Threshold Converged? Maximum Force 0.003405 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.765517 0.001800 NO RMS Displacement 0.187129 0.001200 NO Predicted change in Energy=-4.720720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062391 -0.572407 -0.096177 2 6 0 -0.175737 -1.308579 -0.733088 3 6 0 -1.449084 -0.544551 -0.997444 4 8 0 -1.919625 0.070549 0.109794 5 6 0 1.026413 0.965166 -0.143828 6 8 0 1.523686 1.647737 0.905148 7 6 0 -3.115574 0.857538 -0.035540 8 1 0 -3.341380 1.235804 0.961958 9 1 0 -2.927860 1.681853 -0.728659 10 1 0 -3.936810 0.246833 -0.413628 11 6 0 1.846433 0.999974 2.138707 12 1 0 2.461514 1.707740 2.699308 13 1 0 0.936433 0.812980 2.708141 14 1 0 2.409946 0.067341 2.015839 15 6 0 0.860658 -1.460017 1.110410 16 1 0 1.424208 -1.590292 2.028567 17 6 0 -0.158863 -2.138046 0.559361 18 1 0 -0.750720 -2.979930 0.896826 19 1 0 1.981080 -0.813260 -0.651110 20 1 0 0.077700 -1.850938 -1.646029 21 8 0 -2.014616 -0.545310 -2.073083 22 8 0 0.610193 1.544538 -1.120554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574981 0.000000 3 C 2.668439 1.508322 0.000000 4 O 3.057489 2.377728 1.351197 0.000000 5 C 1.538732 2.638618 3.022581 3.089305 0.000000 6 O 2.478807 3.783075 4.154918 3.869948 1.346675 7 C 4.416312 3.717697 2.380819 1.439016 4.144800 8 H 4.876728 4.400950 3.254182 2.026175 4.513715 9 H 4.626428 4.064097 2.686243 2.077461 4.061028 10 H 5.075820 4.082528 2.675054 2.091431 5.022189 11 C 2.842852 4.203069 4.804314 4.377615 2.425615 12 H 3.869284 5.275852 5.833659 5.346060 3.270223 13 H 3.130394 4.192850 4.611393 3.931880 2.857444 14 H 2.585690 4.016903 4.934207 4.730560 2.717428 15 C 1.511423 2.120267 3.258226 3.327738 2.735343 16 H 2.383598 3.204048 4.301874 4.197774 3.377560 17 C 2.091033 1.535815 2.574401 2.860120 3.395480 18 H 3.173261 2.404296 3.163390 3.360235 4.450274 19 H 1.099977 2.214479 3.458060 4.071314 2.081231 20 H 2.237476 1.091716 2.111487 3.280905 3.329730 21 O 3.657440 2.399925 1.215247 2.270079 3.905307 22 O 2.394847 2.984643 2.935996 3.175906 1.209506 6 7 8 9 10 6 O 0.000000 7 C 4.799171 0.000000 8 H 4.882804 1.090448 0.000000 9 H 4.742020 1.093228 1.796705 0.000000 10 H 5.789535 1.091027 1.795784 1.782276 0.000000 11 C 1.430185 5.419331 5.324825 5.610760 6.366124 12 H 2.025372 6.269462 6.075746 6.387252 7.263827 13 H 2.071828 4.893723 4.639786 5.243977 5.815020 14 H 2.125263 5.946758 5.962693 6.215391 6.798223 15 C 3.184317 4.742856 4.994658 5.254179 5.315236 16 H 3.428819 5.555360 5.642278 6.103256 6.170888 17 C 4.157246 4.250832 4.655466 4.890601 4.572444 18 H 5.156383 4.603042 4.948552 5.395773 4.720218 19 H 2.947483 5.398738 5.926991 5.507204 6.016778 20 H 4.565096 4.486258 5.293361 4.728168 4.694225 21 O 5.118486 2.707706 3.760870 2.757126 2.660096 22 O 2.224542 3.940883 4.477399 3.562338 4.781111 11 12 13 14 15 11 C 0.000000 12 H 1.092489 0.000000 13 H 1.089644 1.768205 0.000000 14 H 1.096561 1.777835 1.790670 0.000000 15 C 2.842658 3.888705 2.779389 2.356463 0.000000 16 H 2.626763 3.521778 2.544693 1.928624 1.085160 17 C 4.045086 5.122092 3.811231 3.685626 1.342684 18 H 4.911935 5.961681 4.529184 4.530768 2.225374 19 H 3.330018 4.220374 3.875630 2.841127 2.185541 20 H 5.057701 6.101534 5.176164 4.746413 2.892023 21 O 5.919018 6.920093 5.780462 6.055689 4.386173 22 O 3.528119 4.247984 3.911587 3.906172 3.750638 16 17 18 19 20 16 H 0.000000 17 C 2.228164 0.000000 18 H 2.818198 1.083025 0.000000 19 H 2.845093 2.792786 3.814877 0.000000 20 H 3.922203 2.236546 2.902931 2.385266 0.000000 21 O 5.453534 3.593103 4.042915 4.249634 2.502963 22 O 4.517383 4.120072 5.137384 2.767476 3.476914 21 22 21 O 0.000000 22 O 3.487750 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.915689 0.786743 -0.672994 2 6 0 0.590323 1.245955 -0.632782 3 6 0 1.669196 0.252023 -0.281828 4 8 0 1.441558 -0.358201 0.902040 5 6 0 -1.152728 -0.732436 -0.733025 6 8 0 -2.201579 -1.241571 -0.059060 7 6 0 2.393600 -1.352696 1.320800 8 1 0 2.050679 -1.694701 2.297793 9 1 0 2.399954 -2.176899 0.602612 10 1 0 3.394892 -0.924846 1.389358 11 6 0 -2.934793 -0.462739 0.890280 12 1 0 -3.861749 -1.009696 1.077690 13 1 0 -2.379972 -0.400717 1.826042 14 1 0 -3.187794 0.544107 0.537154 15 6 0 -1.138099 1.706295 0.505716 16 1 0 -2.029489 1.997805 1.051627 17 6 0 0.128011 2.153104 0.517033 18 1 0 0.640273 2.898268 1.113072 19 1 0 -1.403990 1.147301 -1.590332 20 1 0 0.900834 1.759827 -1.544572 21 8 0 2.660689 0.077856 -0.962587 22 8 0 -0.445987 -1.442826 -1.410349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3711919 0.7519815 0.6525537 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 733.4323128144 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.15D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999265 0.032593 -0.018987 -0.006792 Ang= 4.39 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=206216512. 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) = -611.694591028 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0090 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 0.004609246 0.012611703 -0.007871979 2 6 0.002002169 -0.009766257 0.008670491 3 6 -0.008310878 0.003205715 -0.010777643 4 8 0.002985544 -0.000545687 0.002648653 5 6 -0.008685653 -0.011587684 0.003176567 6 8 0.003034001 0.006146603 -0.000048378 7 6 0.004161006 -0.000191208 -0.003772697 8 1 0.000292187 -0.000187291 -0.000123920 9 1 -0.001079627 0.000372928 0.000171028 10 1 -0.000749263 -0.001078326 -0.000524587 11 6 0.006435598 0.004798149 0.003490574 12 1 0.000033235 0.001340906 -0.001707445 13 1 -0.002658855 -0.002966791 0.001273758 14 1 0.000453023 0.008400061 -0.001135265 15 6 -0.008239761 -0.013282062 -0.002566208 16 1 -0.003140994 -0.002115048 -0.001071903 17 6 0.006697375 0.006549346 0.001461994 18 1 -0.002010863 -0.001445575 -0.001697339 19 1 0.000186781 -0.002844429 -0.000978531 20 1 -0.001426832 -0.000585381 -0.000898079 21 8 0.001074280 0.001965583 0.007627246 22 8 0.004338279 0.001204742 0.004653662 ------------------------------------------------------------------- Cartesian Forces: Max 0.013282062 RMS 0.004898932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042442715 RMS 0.007152954 Search for a local minimum. Step number 30 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 30 29 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 ITU= 1 -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85968. Iteration 1 RMS(Cart)= 0.13711146 RMS(Int)= 0.01776044 Iteration 2 RMS(Cart)= 0.03259645 RMS(Int)= 0.00077660 Iteration 3 RMS(Cart)= 0.00118642 RMS(Int)= 0.00002931 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00002927 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97628 0.00291 0.02326 0.00000 0.02327 2.99955 R2 2.90778 0.00696 -0.01226 0.00000 -0.01226 2.89552 R3 2.85618 0.00865 0.02569 0.00000 0.02565 2.88183 R4 2.07865 0.00127 -0.00009 0.00000 -0.00009 2.07856 R5 2.85032 0.00400 0.01659 0.00000 0.01659 2.86691 R6 2.90227 -0.00473 -0.02605 0.00000 -0.02602 2.87625 R7 2.06304 0.00071 0.00336 0.00000 0.00336 2.06640 R8 2.55339 -0.00401 -0.00052 0.00000 -0.00052 2.55287 R9 2.29648 -0.00725 -0.00970 0.00000 -0.00970 2.28678 R10 2.71935 -0.00234 -0.00339 0.00000 -0.00339 2.71596 R11 2.54485 0.01314 0.00910 0.00000 0.00910 2.55394 R12 2.28563 -0.00467 -0.00027 0.00000 -0.00027 2.28537 R13 2.70266 -0.00262 -0.00464 0.00000 -0.00464 2.69802 R14 2.06065 -0.00024 -0.00008 0.00000 -0.00008 2.06057 R15 2.06590 -0.00001 -0.00155 0.00000 -0.00155 2.06435 R16 2.06174 0.00135 0.00459 0.00000 0.00459 2.06633 R17 2.06450 0.00001 -0.00187 0.00000 -0.00187 2.06264 R18 2.05913 0.00340 0.00744 0.00000 0.00744 2.06657 R19 2.07220 -0.00678 -0.00191 0.00000 -0.00191 2.07029 R20 2.05066 -0.00228 -0.00100 0.00000 -0.00100 2.04966 R21 2.53731 -0.00618 -0.01059 0.00000 -0.01060 2.52671 R22 2.04662 0.00169 0.00408 0.00000 0.00408 2.05070 A1 2.02212 -0.00251 -0.01560 0.00000 -0.01559 2.00653 A2 1.51417 -0.00552 -0.02088 0.00000 -0.02086 1.49332 A3 1.92858 -0.00056 -0.00964 0.00000 -0.00966 1.91893 A4 2.22487 0.00810 0.00049 0.00000 0.00060 2.22547 A5 1.79538 0.00013 0.03187 0.00000 0.03189 1.82727 A6 1.96669 -0.00117 0.00057 0.00000 0.00061 1.96730 A7 2.09182 -0.00477 -0.03281 0.00000 -0.03276 2.05905 A8 1.47414 0.00244 0.00941 0.00000 0.00939 1.48353 A9 1.96913 0.00187 0.00949 0.00000 0.00949 1.97863 A10 2.01567 0.00232 0.02619 0.00000 0.02612 2.04179 A11 1.87660 0.00027 -0.00686 0.00000 -0.00681 1.86980 A12 2.01847 -0.00202 -0.00269 0.00000 -0.00265 2.01582 A13 1.96163 -0.00241 -0.01405 0.00000 -0.01404 1.94759 A14 2.15039 0.00498 0.01951 0.00000 0.01953 2.16991 A15 2.16946 -0.00248 -0.00445 0.00000 -0.00444 2.16502 A16 2.04386 -0.01046 -0.03107 0.00000 -0.03107 2.01279 A17 2.06430 0.04244 0.05971 0.00000 0.05971 2.12402 A18 2.10797 -0.01649 -0.01932 0.00000 -0.01932 2.08865 A19 2.10983 -0.02602 -0.04135 0.00000 -0.04134 2.06848 A20 2.12423 0.03550 0.01885 0.00000 0.01885 2.14308 A21 1.84359 -0.00064 -0.00079 0.00000 -0.00078 1.84281 A22 1.91102 0.00207 0.01102 0.00000 0.01102 1.92204 A23 1.93312 -0.00094 -0.00462 0.00000 -0.00461 1.92851 A24 1.93260 -0.00033 -0.00021 0.00000 -0.00020 1.93240 A25 1.93404 0.00018 -0.00435 0.00000 -0.00435 1.92969 A26 1.90879 -0.00032 -0.00092 0.00000 -0.00092 1.90787 A27 1.85066 -0.00370 -0.01228 0.00000 -0.01225 1.83841 A28 1.91772 0.00359 0.02545 0.00000 0.02545 1.94317 A29 1.98727 -0.00353 -0.03112 0.00000 -0.03110 1.95617 A30 1.88936 0.00218 0.01558 0.00000 0.01559 1.90495 A31 1.89565 -0.00049 0.00527 0.00000 0.00532 1.90097 A32 1.91959 0.00195 -0.00187 0.00000 -0.00188 1.91771 A33 2.31399 0.00276 0.00041 0.00000 0.00045 2.31443 A34 1.64113 0.00098 0.00369 0.00000 0.00370 1.64482 A35 2.31986 -0.00345 -0.00068 0.00000 -0.00064 2.31922 A36 1.65187 0.00224 0.00892 0.00000 0.00897 1.66084 A37 2.31318 -0.00366 -0.02770 0.00000 -0.02771 2.28547 A38 2.31804 0.00142 0.01817 0.00000 0.01817 2.33621 D1 -0.28750 -0.00039 0.06130 0.00000 0.06132 -0.22618 D2 -2.31708 -0.00371 0.03159 0.00000 0.03161 -2.28547 D3 1.94966 -0.00271 0.02949 0.00000 0.02952 1.97918 D4 1.99053 0.00492 0.04537 0.00000 0.04538 2.03591 D5 -0.03905 0.00160 0.01566 0.00000 0.01567 -0.02338 D6 -2.05549 0.00260 0.01356 0.00000 0.01357 -2.04192 D7 -2.31995 0.00151 0.03749 0.00000 0.03749 -2.28246 D8 1.93365 -0.00181 0.00778 0.00000 0.00778 1.94143 D9 -0.08279 -0.00081 0.00568 0.00000 0.00569 -0.07710 D10 2.50142 0.00362 -0.05181 0.00000 -0.05182 2.44960 D11 -0.68979 0.00137 -0.07169 0.00000 -0.07169 -0.76149 D12 0.63395 0.00806 -0.00753 0.00000 -0.00756 0.62639 D13 -2.55727 0.00581 -0.02741 0.00000 -0.02743 -2.58470 D14 -1.67588 0.00162 -0.05044 0.00000 -0.05042 -1.72629 D15 1.41609 -0.00063 -0.07032 0.00000 -0.07029 1.34580 D16 3.05837 0.00007 0.01293 0.00000 0.01293 3.07130 D17 0.04457 -0.00178 -0.01796 0.00000 -0.01798 0.02659 D18 -1.12230 -0.00483 -0.02485 0.00000 -0.02485 -1.14715 D19 2.14708 -0.00669 -0.05574 0.00000 -0.05576 2.09132 D20 1.12308 0.00315 0.03214 0.00000 0.03216 1.15525 D21 -1.89072 0.00130 0.00125 0.00000 0.00125 -1.88947 D22 -0.95982 0.00053 0.06094 0.00000 0.06086 -0.89896 D23 2.24223 -0.00100 0.03841 0.00000 0.03835 2.28058 D24 0.76189 0.00246 0.07032 0.00000 0.07035 0.83224 D25 -2.31924 0.00094 0.04779 0.00000 0.04784 -2.27141 D26 3.04475 0.00184 0.08237 0.00000 0.08239 3.12714 D27 -0.03639 0.00031 0.05984 0.00000 0.05988 0.02349 D28 0.04403 -0.00157 -0.01736 0.00000 -0.01734 0.02670 D29 -3.08349 -0.00176 0.00420 0.00000 0.00426 -3.07922 D30 -2.05940 0.00217 0.01023 0.00000 0.01023 -2.04916 D31 1.09627 0.00198 0.03179 0.00000 0.03183 1.12810 D32 2.01085 0.00148 -0.00254 0.00000 -0.00253 2.00832 D33 -1.11667 0.00130 0.01902 0.00000 0.01907 -1.09760 D34 3.11555 -0.00149 -0.06343 0.00000 -0.06345 3.05209 D35 -0.08728 0.00036 -0.04006 0.00000 -0.04004 -0.12732 D36 3.11156 -0.00037 0.12768 0.00000 0.12768 -3.04395 D37 -1.08996 -0.00005 0.13276 0.00000 0.13276 -0.95720 D38 1.01645 0.00031 0.13583 0.00000 0.13583 1.15228 D39 -0.20478 0.00778 0.15967 0.00000 0.15966 -0.04512 D40 2.98649 0.00975 0.17868 0.00000 0.17869 -3.11800 D41 2.88464 0.00180 0.14419 0.00000 0.14416 3.02879 D42 -1.36050 0.00415 0.16870 0.00000 0.16868 -1.19182 D43 0.80145 0.00692 0.16267 0.00000 0.16272 0.96416 D44 -0.04578 0.00171 0.01805 0.00000 0.01803 -0.02776 D45 3.08167 0.00184 -0.00529 0.00000 -0.00520 3.07647 D46 -3.05889 -0.00089 -0.01310 0.00000 -0.01315 -3.07204 D47 0.06857 -0.00077 -0.03645 0.00000 -0.03638 0.03219 Item Value Threshold Converged? Maximum Force 0.042443 0.000450 NO RMS Force 0.007153 0.000300 NO Maximum Displacement 0.641485 0.001800 NO RMS Displacement 0.160808 0.001200 NO Predicted change in Energy=-1.119319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030909 -0.607018 -0.090858 2 6 0 -0.201760 -1.371966 -0.734978 3 6 0 -1.474272 -0.585482 -0.987482 4 8 0 -1.875499 0.079107 0.118106 5 6 0 0.908345 0.920248 -0.076345 6 8 0 1.319305 1.655613 0.980477 7 6 0 -3.009994 0.942935 -0.061696 8 1 0 -3.131551 1.468007 0.886200 9 1 0 -2.819788 1.649199 -0.873092 10 1 0 -3.903913 0.357577 -0.293880 11 6 0 1.843029 1.070395 2.172804 12 1 0 2.189296 1.909901 2.778364 13 1 0 1.069366 0.526840 2.722269 14 1 0 2.690349 0.406800 1.968048 15 6 0 0.858514 -1.563618 1.084220 16 1 0 1.423995 -1.714298 1.997432 17 6 0 -0.156970 -2.227945 0.522764 18 1 0 -0.739521 -3.096203 0.813252 19 1 0 1.942726 -0.808245 -0.672181 20 1 0 0.047140 -1.889366 -1.665610 21 8 0 -2.079763 -0.585209 -2.035219 22 8 0 0.500443 1.497449 -1.057679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587296 0.000000 3 C 2.660889 1.517104 0.000000 4 O 2.993600 2.373766 1.350921 0.000000 5 C 1.532244 2.630661 2.962137 2.914639 0.000000 6 O 2.520006 3.797718 4.086495 3.665492 1.351489 7 C 4.328060 3.701115 2.356179 1.437222 3.918432 8 H 4.752520 4.390597 3.236368 2.024026 4.188949 9 H 4.531034 4.000073 2.610995 2.083109 3.881385 10 H 5.032309 4.109967 2.696961 2.088479 4.849923 11 C 2.932136 4.312944 4.871737 4.362555 2.440256 12 H 3.988631 5.369486 5.816379 5.191468 3.281709 13 H 3.033282 4.144126 4.633531 3.956559 2.830713 14 H 2.832078 4.339892 5.202293 4.937271 2.760201 15 C 1.524996 2.114331 3.269647 3.332679 2.742076 16 H 2.396152 3.197865 4.310904 4.199385 3.392238 17 C 2.101188 1.522045 2.591103 2.905095 3.377120 18 H 3.185574 2.378906 3.175882 3.443293 4.431559 19 H 1.099927 2.218231 3.438738 3.998849 2.100631 20 H 2.256559 1.093494 2.115340 3.279187 3.340863 21 O 3.668418 2.415887 1.210112 2.262708 3.877161 22 O 2.375904 2.971661 2.871067 3.006538 1.209365 6 7 8 9 10 6 O 0.000000 7 C 4.509642 0.000000 8 H 4.455806 1.090405 0.000000 9 H 4.535179 1.092406 1.795866 0.000000 10 H 5.530904 1.093456 1.795046 1.783003 0.000000 11 C 1.427729 5.344255 5.153629 5.599496 6.294441 12 H 2.013441 6.002798 5.664536 6.204194 6.998257 13 H 2.090559 4.956286 4.680240 5.414039 5.818876 14 H 2.101093 6.074637 6.015902 6.322756 6.971589 15 C 3.253697 4.749872 5.015036 5.261480 5.317036 16 H 3.521571 5.564275 5.667002 6.128843 6.158684 17 C 4.179822 4.305324 4.758180 4.906247 4.625086 18 H 5.181360 4.715423 5.153556 5.448862 4.813285 19 H 3.031589 5.288550 5.775653 5.362923 5.973730 20 H 4.602940 4.465483 5.280887 4.622640 4.747759 21 O 5.066495 2.663709 3.722451 2.625025 2.692328 22 O 2.202188 3.690886 4.119577 3.328819 4.613139 11 12 13 14 15 11 C 0.000000 12 H 1.091501 0.000000 13 H 1.093580 1.780519 0.000000 14 H 1.095553 1.779600 1.791883 0.000000 15 C 3.015346 4.087351 2.664147 2.831841 0.000000 16 H 2.821500 3.785546 2.381985 2.470542 1.084634 17 C 4.195435 5.264453 3.732366 4.139801 1.337075 18 H 5.087090 6.123783 4.476925 5.036725 2.230685 19 H 3.410743 4.399474 3.750666 3.001014 2.197965 20 H 5.169026 6.226730 5.112385 5.046029 2.885482 21 O 5.986383 6.900799 5.812689 6.305887 4.395641 22 O 3.524334 4.211599 3.943826 3.891045 3.753143 16 17 18 19 20 16 H 0.000000 17 C 2.222145 0.000000 18 H 2.827145 1.085183 0.000000 19 H 2.866504 2.802171 3.825665 0.000000 20 H 3.917175 2.223798 2.867062 2.397701 0.000000 21 O 5.460169 3.597081 4.026800 4.253004 2.522132 22 O 4.527911 4.099823 5.112683 2.746820 3.470674 21 22 21 O 0.000000 22 O 3.456952 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.872397 0.858748 -0.659074 2 6 0 0.641520 1.321162 -0.541858 3 6 0 1.683454 0.269065 -0.211602 4 8 0 1.338055 -0.446869 0.880701 5 6 0 -1.081859 -0.657447 -0.730135 6 8 0 -2.102292 -1.264366 -0.084465 7 6 0 2.211853 -1.542630 1.199119 8 1 0 1.737015 -2.063821 2.030908 9 1 0 2.314357 -2.204627 0.336215 10 1 0 3.198803 -1.173047 1.490641 11 6 0 -3.021105 -0.556018 0.747663 12 1 0 -3.782950 -1.287164 1.024053 13 1 0 -2.533446 -0.186139 1.653916 14 1 0 -3.501095 0.274025 0.217689 15 6 0 -1.121044 1.775587 0.533903 16 1 0 -2.022966 2.064151 1.062768 17 6 0 0.148328 2.189263 0.606960 18 1 0 0.668782 2.913090 1.225687 19 1 0 -1.311690 1.245062 -1.590537 20 1 0 0.998792 1.863249 -1.421759 21 8 0 2.716257 0.115864 -0.823335 22 8 0 -0.364282 -1.328525 -1.435330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3594550 0.7828622 0.6515336 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 735.6080292365 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.10D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003414 -0.002524 -0.001471 Ang= 0.51 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999425 -0.029172 0.016443 0.005324 Ang= -3.89 deg. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.700178773 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0090 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 0.000534208 0.001354177 -0.000308353 2 6 0.000687494 -0.001145386 0.000275715 3 6 -0.001072662 0.000027743 -0.000669480 4 8 0.000660145 0.000191069 0.000259659 5 6 -0.000886745 -0.001215444 -0.000909438 6 8 0.000334972 0.001007122 0.000229639 7 6 -0.000110431 -0.000293772 -0.000429019 8 1 -0.000010738 -0.000114790 0.000013639 9 1 0.000051897 0.000161061 0.000139154 10 1 0.000047037 -0.000031011 -0.000146133 11 6 0.000398158 -0.000229589 0.000818770 12 1 0.000150217 0.000066830 -0.000206565 13 1 -0.000183550 -0.000001362 0.000034563 14 1 -0.000158505 0.000195159 -0.000366660 15 6 -0.000762606 -0.000823444 -0.000397686 16 1 -0.000115674 0.000263128 0.000112110 17 6 0.000582645 0.000755932 0.000269401 18 1 -0.000226951 -0.000150718 -0.000084822 19 1 0.000124044 -0.000383565 0.000052734 20 1 -0.000389775 0.000027105 -0.000109240 21 8 0.000115811 0.000126776 0.000471224 22 8 0.000231013 0.000212979 0.000950787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354177 RMS 0.000495411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001154489 RMS 0.000303166 Search for a local minimum. Step number 31 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 29 31 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 ITU= 1 1 -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00247 0.00315 0.00533 0.01074 Eigenvalues --- 0.01150 0.01704 0.02013 0.02030 0.03516 Eigenvalues --- 0.03884 0.04591 0.04943 0.05378 0.06119 Eigenvalues --- 0.07144 0.07938 0.09909 0.09989 0.10161 Eigenvalues --- 0.10547 0.10689 0.11393 0.14443 0.15794 Eigenvalues --- 0.15917 0.16040 0.16046 0.16204 0.16651 Eigenvalues --- 0.17048 0.20965 0.23065 0.24085 0.25563 Eigenvalues --- 0.26208 0.26630 0.27086 0.28694 0.30003 Eigenvalues --- 0.31219 0.31961 0.32017 0.32412 0.33758 Eigenvalues --- 0.34113 0.34172 0.34229 0.34324 0.34857 Eigenvalues --- 0.37455 0.37780 0.37977 0.40282 0.47147 Eigenvalues --- 0.48631 0.51182 0.60532 1.01357 1.02691 RFO step: Lambda=-7.25686362D-04 EMin= 1.42415223D-04 Quartic linear search produced a step of -0.02191. Iteration 1 RMS(Cart)= 0.22601325 RMS(Int)= 0.02938919 Iteration 2 RMS(Cart)= 0.08674564 RMS(Int)= 0.00199314 Iteration 3 RMS(Cart)= 0.00458475 RMS(Int)= 0.00010633 Iteration 4 RMS(Cart)= 0.00000495 RMS(Int)= 0.00010627 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99955 0.00051 0.00008 -0.00513 -0.00514 2.99441 R2 2.89552 0.00005 -0.00004 -0.00582 -0.00586 2.88966 R3 2.88183 0.00023 0.00009 0.00193 0.00192 2.88374 R4 2.07856 0.00015 0.00000 0.00457 0.00457 2.08313 R5 2.86691 0.00036 0.00006 0.00086 0.00092 2.86783 R6 2.87625 -0.00027 -0.00009 0.00039 0.00041 2.87666 R7 2.06640 -0.00001 0.00001 0.00034 0.00035 2.06675 R8 2.55287 -0.00036 0.00000 -0.00407 -0.00407 2.54880 R9 2.28678 -0.00047 -0.00003 0.00164 0.00160 2.28838 R10 2.71596 -0.00010 -0.00001 -0.00150 -0.00151 2.71444 R11 2.55394 0.00113 0.00003 0.00338 0.00342 2.55736 R12 2.28537 -0.00075 0.00000 -0.00055 -0.00055 2.28482 R13 2.69802 0.00029 -0.00002 0.00124 0.00122 2.69924 R14 2.06057 -0.00004 0.00000 0.00031 0.00031 2.06088 R15 2.06435 0.00001 -0.00001 -0.00053 -0.00053 2.06382 R16 2.06633 0.00001 0.00002 0.00052 0.00053 2.06687 R17 2.06264 -0.00002 -0.00001 -0.00012 -0.00013 2.06251 R18 2.06657 0.00015 0.00003 -0.00103 -0.00101 2.06556 R19 2.07029 -0.00017 -0.00001 0.00114 0.00113 2.07142 R20 2.04966 0.00000 0.00000 -0.00057 -0.00057 2.04909 R21 2.52671 -0.00055 -0.00004 0.00026 0.00032 2.52703 R22 2.05070 0.00022 0.00001 -0.00053 -0.00052 2.05018 A1 2.00653 0.00055 -0.00006 0.02861 0.02876 2.03529 A2 1.49332 -0.00035 -0.00008 0.00199 0.00210 1.49541 A3 1.91893 -0.00021 -0.00003 0.00006 -0.00018 1.91875 A4 2.22547 -0.00024 0.00000 -0.03192 -0.03194 2.19353 A5 1.82727 0.00014 0.00011 0.00796 0.00752 1.83479 A6 1.96730 0.00006 0.00000 -0.00243 -0.00257 1.96473 A7 2.05905 0.00002 -0.00012 0.01972 0.01963 2.07869 A8 1.48353 -0.00002 0.00003 -0.00006 -0.00015 1.48338 A9 1.97863 0.00021 0.00003 -0.01059 -0.01053 1.96810 A10 2.04179 -0.00007 0.00010 -0.00042 -0.00035 2.04143 A11 1.86980 -0.00023 -0.00003 -0.00522 -0.00523 1.86457 A12 2.01582 0.00017 -0.00001 -0.00200 -0.00203 2.01379 A13 1.94759 -0.00008 -0.00005 0.00388 0.00376 1.95135 A14 2.16991 0.00025 0.00007 -0.00842 -0.00841 2.16150 A15 2.16502 -0.00017 -0.00002 0.00381 0.00372 2.16874 A16 2.01279 -0.00115 -0.00011 0.00219 0.00207 2.01486 A17 2.12402 0.00043 0.00021 -0.03924 -0.03916 2.08485 A18 2.08865 0.00054 -0.00007 0.03477 0.03455 2.12320 A19 2.06848 -0.00099 -0.00015 0.00266 0.00239 2.07087 A20 2.14308 0.00023 0.00007 -0.00818 -0.00811 2.13497 A21 1.84281 -0.00010 0.00000 0.00046 0.00046 1.84327 A22 1.92204 0.00008 0.00004 -0.00093 -0.00089 1.92114 A23 1.92851 -0.00004 -0.00002 0.00093 0.00091 1.92942 A24 1.93240 -0.00004 0.00000 0.00122 0.00121 1.93361 A25 1.92969 0.00006 -0.00002 -0.00263 -0.00265 1.92704 A26 1.90787 0.00004 0.00000 0.00093 0.00092 1.90879 A27 1.83841 -0.00012 -0.00004 0.00372 0.00367 1.84208 A28 1.94317 0.00007 0.00009 -0.00124 -0.00116 1.94201 A29 1.95617 -0.00062 -0.00011 0.00585 0.00573 1.96190 A30 1.90495 0.00024 0.00006 -0.00747 -0.00742 1.89753 A31 1.90097 0.00013 0.00002 0.00111 0.00111 1.90208 A32 1.91771 0.00030 -0.00001 -0.00208 -0.00209 1.91562 A33 2.31443 -0.00017 0.00000 0.00300 0.00306 2.31749 A34 1.64482 0.00019 0.00001 -0.00279 -0.00290 1.64192 A35 2.31922 -0.00001 0.00000 0.00021 0.00026 2.31948 A36 1.66084 0.00019 0.00003 0.00084 0.00093 1.66177 A37 2.28547 -0.00028 -0.00010 0.00260 0.00247 2.28794 A38 2.33621 0.00009 0.00006 -0.00357 -0.00354 2.33267 D1 -0.22618 0.00033 0.00022 0.02984 0.03007 -0.19611 D2 -2.28547 0.00042 0.00011 0.02675 0.02682 -2.25866 D3 1.97918 0.00022 0.00010 0.03014 0.03022 2.00940 D4 2.03591 0.00002 0.00016 0.00269 0.00293 2.03884 D5 -0.02338 0.00011 0.00006 -0.00040 -0.00032 -0.02370 D6 -2.04192 -0.00009 0.00005 0.00299 0.00308 -2.03884 D7 -2.28246 -0.00005 0.00013 0.00083 0.00094 -2.28152 D8 1.94143 0.00003 0.00003 -0.00227 -0.00232 1.93912 D9 -0.07710 -0.00017 0.00002 0.00112 0.00108 -0.07602 D10 2.44960 0.00037 -0.00019 0.31144 0.31099 2.76060 D11 -0.76149 0.00009 -0.00026 0.28076 0.28009 -0.48139 D12 0.62639 0.00054 -0.00003 0.30415 0.30445 0.93084 D13 -2.58470 0.00026 -0.00010 0.27347 0.27355 -2.31116 D14 -1.72629 0.00052 -0.00018 0.33371 0.33370 -1.39260 D15 1.34580 0.00024 -0.00025 0.30303 0.30280 1.64860 D16 3.07130 -0.00006 0.00005 0.00464 0.00467 3.07597 D17 0.02659 -0.00012 -0.00006 0.00045 0.00036 0.02695 D18 -1.14715 0.00028 -0.00009 0.03315 0.03298 -1.11417 D19 2.09132 0.00022 -0.00020 0.02896 0.02868 2.12000 D20 1.15525 0.00031 0.00011 0.00391 0.00416 1.15941 D21 -1.88947 0.00025 0.00000 -0.00027 -0.00014 -1.88961 D22 -0.89896 0.00003 0.00022 -0.08943 -0.08916 -0.98813 D23 2.28058 0.00004 0.00014 -0.06883 -0.06869 2.21189 D24 0.83224 -0.00002 0.00025 -0.07791 -0.07766 0.75459 D25 -2.27141 -0.00002 0.00017 -0.05730 -0.05718 -2.32858 D26 3.12714 -0.00006 0.00029 -0.08607 -0.08576 3.04138 D27 0.02349 -0.00005 0.00021 -0.06547 -0.06528 -0.04179 D28 0.02670 -0.00012 -0.00006 0.00048 0.00039 0.02709 D29 -3.07922 -0.00007 0.00001 0.00425 0.00427 -3.07495 D30 -2.04916 -0.00012 0.00004 -0.02183 -0.02180 -2.07096 D31 1.12810 -0.00007 0.00011 -0.01806 -0.01792 1.11018 D32 2.00832 0.00012 -0.00001 -0.01157 -0.01161 1.99671 D33 -1.09760 0.00017 0.00007 -0.00780 -0.00774 -1.10533 D34 3.05209 -0.00001 -0.00023 -0.01712 -0.01729 3.03481 D35 -0.12732 0.00000 -0.00014 -0.03798 -0.03818 -0.16550 D36 -3.04395 -0.00028 0.00046 0.09964 0.10009 -2.94386 D37 -0.95720 -0.00035 0.00047 0.10085 0.10133 -0.85587 D38 1.15228 -0.00027 0.00049 0.10201 0.10249 1.25478 D39 -0.04512 0.00012 0.00057 0.06952 0.07033 0.02521 D40 -3.11800 0.00034 0.00064 0.09860 0.09900 -3.01900 D41 3.02879 -0.00034 0.00052 -0.17333 -0.17279 2.85600 D42 -1.19182 -0.00008 0.00060 -0.18069 -0.18009 -1.37191 D43 0.96416 -0.00010 0.00058 -0.18003 -0.17946 0.78470 D44 -0.02776 0.00012 0.00007 -0.00043 -0.00033 -0.02809 D45 3.07647 0.00006 -0.00002 -0.00416 -0.00417 3.07230 D46 -3.07204 0.00007 -0.00005 -0.00488 -0.00490 -3.07694 D47 0.03219 0.00001 -0.00013 -0.00862 -0.00873 0.02345 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 1.281288 0.001800 NO RMS Displacement 0.300118 0.001200 NO Predicted change in Energy=-6.294160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930638 -0.516801 0.088055 2 6 0 -0.208935 -1.295047 -0.690778 3 6 0 -1.481373 -0.558388 -1.066687 4 8 0 -2.086955 -0.021708 0.012394 5 6 0 0.783118 1.002461 0.179471 6 8 0 1.426776 1.675647 1.161274 7 6 0 -3.224567 0.809273 -0.267985 8 1 0 -3.457516 1.314215 0.670157 9 1 0 -2.976808 1.533593 -1.046900 10 1 0 -4.072928 0.201193 -0.594770 11 6 0 2.271961 1.021184 2.108691 12 1 0 2.867325 1.813511 2.565838 13 1 0 1.685996 0.528214 2.888678 14 1 0 2.945370 0.296154 1.637100 15 6 0 0.672060 -1.505925 1.220963 16 1 0 1.145584 -1.663349 2.183650 17 6 0 -0.264008 -2.181238 0.545718 18 1 0 -0.843940 -3.073100 0.758523 19 1 0 1.902876 -0.682275 -0.404426 20 1 0 0.155986 -1.781099 -1.600020 21 8 0 -1.928909 -0.515789 -2.191109 22 8 0 0.188637 1.633996 -0.662917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584574 0.000000 3 C 2.674501 1.517588 0.000000 4 O 3.058874 2.375458 1.348766 0.000000 5 C 1.529141 2.649537 3.019450 3.051910 0.000000 6 O 2.490939 3.864022 4.290927 4.067830 1.353296 7 C 4.376182 3.701480 2.355239 1.436421 4.037212 8 H 4.790340 4.383341 3.229305 2.023804 4.280297 9 H 4.556356 3.973557 2.571596 2.081564 3.990381 10 H 5.100729 4.144683 2.741501 2.088641 4.982235 11 C 2.871849 4.399636 5.163874 4.947952 2.436985 12 H 3.914143 5.452711 6.142664 5.867963 3.270545 13 H 3.083198 4.441570 5.182455 4.776042 2.894805 14 H 2.668254 4.230907 5.257067 5.297640 2.701644 15 C 1.526011 2.115508 3.281530 3.357930 2.718278 16 H 2.398395 3.198860 4.322793 4.225949 3.354796 17 C 2.099282 1.522264 2.591422 2.875959 3.371431 18 H 3.183288 2.380163 3.171985 3.378281 4.426377 19 H 1.102345 2.217483 3.450663 4.065567 2.105499 20 H 2.246806 1.093680 2.111969 3.275075 3.362750 21 O 3.656720 2.411752 1.210961 2.263739 3.908941 22 O 2.395924 2.956033 2.785410 2.894083 1.209075 6 7 8 9 10 6 O 0.000000 7 C 4.942507 0.000000 8 H 4.922208 1.090570 0.000000 9 H 4.928262 1.092124 1.796523 0.000000 10 H 5.958560 1.093739 1.793765 1.783589 0.000000 11 C 1.428377 5.992105 5.914571 6.145722 6.945409 12 H 2.016678 6.793393 6.621670 6.876345 7.794621 13 H 2.089909 5.844411 5.656442 6.183955 6.738438 14 H 2.106072 6.477712 6.555026 6.618709 7.365240 15 C 3.270406 4.770828 5.030901 5.262709 5.359668 16 H 3.503315 5.587718 5.687273 6.136043 6.199113 17 C 4.255962 4.286045 4.736261 4.867822 4.635144 18 H 5.279105 4.668396 5.107555 5.387978 4.793616 19 H 2.870171 5.341723 5.820180 5.397607 6.043755 20 H 4.603123 4.462341 5.271819 4.594293 4.777418 21 O 5.225082 2.670753 3.724567 2.570462 2.767521 22 O 2.205084 3.533568 3.895353 3.190230 4.496498 11 12 13 14 15 11 C 0.000000 12 H 1.091432 0.000000 13 H 1.093048 1.775318 0.000000 14 H 1.096150 1.780735 1.790620 0.000000 15 C 3.119940 4.200778 2.819053 2.930631 0.000000 16 H 2.912226 3.898592 2.364753 2.716174 1.084332 17 C 4.373731 5.462980 4.078370 4.198653 1.337245 18 H 5.319300 6.396783 4.889539 5.146128 2.228933 19 H 3.058391 3.997697 3.515232 2.492378 2.198908 20 H 5.107317 6.134082 5.274682 4.751272 2.880972 21 O 6.204666 7.145491 6.321527 6.250842 4.403140 22 O 3.521021 4.199102 4.009820 3.831380 3.693481 16 17 18 19 20 16 H 0.000000 17 C 2.222157 0.000000 18 H 2.824286 1.084908 0.000000 19 H 2.869519 2.800901 3.822760 0.000000 20 H 3.912714 2.222768 2.869119 2.385054 0.000000 21 O 5.468813 3.610517 4.051830 4.231138 2.509419 22 O 4.459953 4.027616 5.024286 2.893189 3.541483 21 22 21 O 0.000000 22 O 3.382446 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.907667 0.742890 -0.559895 2 6 0 0.593043 1.247614 -0.623138 3 6 0 1.714536 0.265980 -0.337271 4 8 0 1.580401 -0.308560 0.875611 5 6 0 -1.118754 -0.769072 -0.472219 6 8 0 -2.283334 -1.250895 0.020743 7 6 0 2.522212 -1.351910 1.171783 8 1 0 2.150781 -1.834420 2.076529 9 1 0 2.566856 -2.062703 0.343825 10 1 0 3.517695 -0.932896 1.344140 11 6 0 -3.347551 -0.395220 0.439700 12 1 0 -4.230357 -1.034210 0.499427 13 1 0 -3.151650 0.025827 1.429192 14 1 0 -3.540112 0.412944 -0.275378 15 6 0 -1.070686 1.732515 0.590226 16 1 0 -1.923920 2.032501 1.188370 17 6 0 0.186740 2.180336 0.509221 18 1 0 0.738702 2.959830 1.023760 19 1 0 -1.448325 1.056630 -1.467872 20 1 0 0.835069 1.737875 -1.570345 21 8 0 2.649045 0.073780 -1.083045 22 8 0 -0.314358 -1.549347 -0.926070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4834167 0.7249205 0.6014358 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 730.9632017109 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.94D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999094 0.040803 -0.011420 -0.004014 Ang= 4.88 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=206216512. 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) = -611.700733963 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0090 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 0.000794528 0.001740773 -0.001683493 2 6 0.000826124 -0.001521445 0.000882440 3 6 -0.001859671 -0.000587513 -0.000975800 4 8 0.001025185 0.000293004 0.000581680 5 6 0.000349639 -0.002098360 -0.003371951 6 8 0.000383083 0.001408502 0.000778034 7 6 0.000208281 -0.000299065 -0.000596278 8 1 -0.000088651 -0.000181507 -0.000010052 9 1 -0.000123633 0.000272616 0.000308361 10 1 0.000037892 -0.000187288 -0.000302544 11 6 0.000835880 -0.000339656 0.000751930 12 1 0.000236595 0.000154962 -0.000416913 13 1 -0.000869146 -0.000707027 0.000339277 14 1 -0.000710616 0.000640053 -0.000099653 15 6 -0.001300792 -0.000777756 -0.000813986 16 1 0.000076224 0.000980258 0.000611488 17 6 0.001382965 0.000940045 0.000557902 18 1 -0.000579284 -0.000081733 -0.000115789 19 1 -0.000212821 -0.000570812 0.000463152 20 1 -0.000432424 -0.000226319 -0.000255638 21 8 0.000300537 0.000977749 0.000799674 22 8 -0.000279894 0.000170520 0.002568158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371951 RMS 0.000928876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001897123 RMS 0.000583108 Search for a local minimum. Step number 32 out of a maximum of 117 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 31 32 DE= -5.55D-04 DEPred=-6.29D-04 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 8.56D-01 DXNew= 1.5730D+00 2.5673D+00 Trust test= 8.82D-01 RLast= 8.56D-01 DXMaxT set to 1.57D+00 ITU= 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 ITU= 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00055 0.00246 0.00314 0.00501 0.01069 Eigenvalues --- 0.01205 0.01682 0.02021 0.02102 0.03500 Eigenvalues --- 0.03942 0.04533 0.04963 0.05889 0.06073 Eigenvalues --- 0.07231 0.08137 0.09838 0.10002 0.10149 Eigenvalues --- 0.10550 0.10633 0.11258 0.14444 0.15817 Eigenvalues --- 0.15934 0.16040 0.16053 0.16178 0.16648 Eigenvalues --- 0.16854 0.20977 0.22808 0.23969 0.25444 Eigenvalues --- 0.25663 0.26433 0.27091 0.28568 0.30020 Eigenvalues --- 0.31135 0.31822 0.32007 0.32404 0.33759 Eigenvalues --- 0.34116 0.34187 0.34230 0.34325 0.34968 Eigenvalues --- 0.37464 0.37761 0.37974 0.40293 0.47175 Eigenvalues --- 0.48717 0.51084 0.60233 1.01209 1.02514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-1.01351890D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94306 0.05694 Iteration 1 RMS(Cart)= 0.18483746 RMS(Int)= 0.00916345 Iteration 2 RMS(Cart)= 0.01578537 RMS(Int)= 0.00011265 Iteration 3 RMS(Cart)= 0.00015413 RMS(Int)= 0.00009472 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99441 0.00007 0.00029 -0.00789 -0.00772 2.98669 R2 2.88966 -0.00073 0.00033 -0.00678 -0.00645 2.88321 R3 2.88374 -0.00014 -0.00011 0.00158 0.00142 2.88516 R4 2.08313 -0.00031 -0.00026 0.00302 0.00276 2.08589 R5 2.86783 0.00061 -0.00005 0.00160 0.00155 2.86937 R6 2.87666 -0.00023 -0.00002 0.00014 0.00019 2.87686 R7 2.06675 0.00017 -0.00002 0.00132 0.00130 2.06805 R8 2.54880 -0.00053 0.00023 -0.00238 -0.00215 2.54665 R9 2.28838 -0.00082 -0.00009 -0.00007 -0.00016 2.28822 R10 2.71444 -0.00014 0.00009 -0.00059 -0.00051 2.71393 R11 2.55736 0.00150 -0.00019 0.00737 0.00717 2.56453 R12 2.28482 -0.00156 0.00003 -0.00242 -0.00238 2.28244 R13 2.69924 0.00020 -0.00007 0.00298 0.00291 2.70215 R14 2.06088 -0.00007 -0.00002 0.00002 0.00000 2.06088 R15 2.06382 -0.00007 0.00003 -0.00021 -0.00018 2.06363 R16 2.06687 0.00016 -0.00003 0.00054 0.00051 2.06738 R17 2.06251 0.00007 0.00001 0.00039 0.00040 2.06291 R18 2.06556 0.00103 0.00006 0.00152 0.00158 2.06714 R19 2.07142 -0.00082 -0.00006 -0.00208 -0.00215 2.06928 R20 2.04909 0.00043 0.00003 0.00003 0.00006 2.04915 R21 2.52703 -0.00068 -0.00002 -0.00135 -0.00125 2.52578 R22 2.05018 0.00035 0.00003 -0.00001 0.00002 2.05020 A1 2.03529 0.00072 -0.00164 0.02611 0.02447 2.05976 A2 1.49541 -0.00026 -0.00012 0.00028 0.00033 1.49574 A3 1.91875 0.00001 0.00001 0.00351 0.00325 1.92200 A4 2.19353 -0.00111 0.00182 -0.03934 -0.03739 2.15614 A5 1.83479 0.00046 -0.00043 0.01314 0.01216 1.84695 A6 1.96473 0.00018 0.00015 -0.00100 -0.00096 1.96377 A7 2.07869 -0.00026 -0.00112 0.00363 0.00252 2.08121 A8 1.48338 -0.00002 0.00001 0.00208 0.00201 1.48539 A9 1.96810 0.00025 0.00060 -0.00456 -0.00393 1.96417 A10 2.04143 -0.00038 0.00002 0.00209 0.00214 2.04358 A11 1.86457 0.00004 0.00030 -0.00243 -0.00216 1.86240 A12 2.01379 0.00038 0.00012 -0.00001 0.00013 2.01392 A13 1.95135 -0.00064 -0.00021 0.00182 0.00161 1.95296 A14 2.16150 0.00098 0.00048 -0.00045 0.00004 2.16154 A15 2.16874 -0.00032 -0.00021 -0.00138 -0.00159 2.16715 A16 2.01486 -0.00151 -0.00012 -0.00710 -0.00721 2.00765 A17 2.08485 -0.00070 0.00223 -0.02772 -0.02548 2.05938 A18 2.12320 0.00190 -0.00197 0.03271 0.03075 2.15395 A19 2.07087 -0.00109 -0.00014 -0.00545 -0.00558 2.06529 A20 2.13497 -0.00100 0.00046 -0.00168 -0.00122 2.13375 A21 1.84327 -0.00006 -0.00003 0.00003 0.00000 1.84327 A22 1.92114 0.00041 0.00005 0.00143 0.00148 1.92262 A23 1.92942 -0.00027 -0.00005 -0.00158 -0.00163 1.92780 A24 1.93361 -0.00015 -0.00007 0.00046 0.00039 1.93400 A25 1.92704 0.00008 0.00015 -0.00076 -0.00061 1.92642 A26 1.90879 0.00000 -0.00005 0.00040 0.00035 1.90914 A27 1.84208 -0.00002 -0.00021 0.00126 0.00105 1.84313 A28 1.94201 -0.00027 0.00007 -0.00218 -0.00212 1.93989 A29 1.96190 -0.00083 -0.00033 -0.00078 -0.00110 1.96080 A30 1.89753 0.00076 0.00042 0.00109 0.00151 1.89904 A31 1.90208 0.00016 -0.00006 0.00061 0.00055 1.90262 A32 1.91562 0.00026 0.00012 0.00017 0.00029 1.91591 A33 2.31749 -0.00080 -0.00017 -0.00342 -0.00371 2.31378 A34 1.64192 0.00024 0.00017 -0.00062 -0.00061 1.64132 A35 2.31948 0.00057 -0.00001 0.00659 0.00647 2.32595 A36 1.66177 0.00003 -0.00005 -0.00166 -0.00165 1.66012 A37 2.28794 -0.00038 -0.00014 0.00054 0.00033 2.28827 A38 2.33267 0.00036 0.00020 0.00163 0.00176 2.33443 D1 -0.19611 0.00068 -0.00171 0.04335 0.04167 -0.15444 D2 -2.25866 0.00118 -0.00153 0.03898 0.03749 -2.22117 D3 2.00940 0.00075 -0.00172 0.03858 0.03690 2.04630 D4 2.03884 -0.00054 -0.00017 0.00573 0.00558 2.04442 D5 -0.02370 -0.00004 0.00002 0.00136 0.00140 -0.02231 D6 -2.03884 -0.00047 -0.00018 0.00096 0.00081 -2.03803 D7 -2.28152 -0.00044 -0.00005 0.00500 0.00490 -2.27663 D8 1.93912 0.00006 0.00013 0.00063 0.00072 1.93983 D9 -0.07602 -0.00037 -0.00006 0.00023 0.00013 -0.07589 D10 2.76060 -0.00107 -0.01771 0.21005 0.19204 2.95264 D11 -0.48139 0.00013 -0.01595 0.20424 0.18797 -0.29343 D12 0.93084 -0.00055 -0.01734 0.21467 0.19753 1.12836 D13 -2.31116 0.00066 -0.01558 0.20886 0.19346 -2.11770 D14 -1.39260 -0.00026 -0.01900 0.24106 0.22220 -1.17040 D15 1.64860 0.00095 -0.01724 0.23525 0.21812 1.86672 D16 3.07597 0.00026 -0.00027 0.02639 0.02597 3.10194 D17 0.02695 0.00005 -0.00002 -0.00153 -0.00157 0.02538 D18 -1.11417 0.00061 -0.00188 0.04703 0.04505 -1.06912 D19 2.12000 0.00040 -0.00163 0.01912 0.01751 2.13751 D20 1.15941 0.00035 -0.00024 0.02254 0.02237 1.18178 D21 -1.88961 0.00014 0.00001 -0.00538 -0.00517 -1.89478 D22 -0.98813 -0.00004 0.00508 -0.13771 -0.13260 -1.12072 D23 2.21189 -0.00022 0.00391 -0.13762 -0.13368 2.07821 D24 0.75459 -0.00047 0.00442 -0.13141 -0.12703 0.62756 D25 -2.32858 -0.00065 0.00326 -0.13132 -0.12810 -2.45669 D26 3.04138 -0.00021 0.00488 -0.13194 -0.12706 2.91432 D27 -0.04179 -0.00039 0.00372 -0.13186 -0.12814 -0.16993 D28 0.02709 0.00005 -0.00002 -0.00153 -0.00158 0.02551 D29 -3.07495 -0.00026 -0.00024 -0.01398 -0.01425 -3.08921 D30 -2.07096 0.00043 0.00124 -0.00719 -0.00596 -2.07692 D31 1.11018 0.00012 0.00102 -0.01965 -0.01863 1.09154 D32 1.99671 0.00036 0.00066 -0.00561 -0.00497 1.99174 D33 -1.10533 0.00004 0.00044 -0.01806 -0.01764 -1.12298 D34 3.03481 0.00009 0.00098 -0.00033 0.00065 3.03545 D35 -0.16550 0.00032 0.00217 -0.00038 0.00180 -0.16370 D36 -2.94386 -0.00057 -0.00570 -0.00419 -0.00988 -2.95374 D37 -0.85587 -0.00056 -0.00577 -0.00287 -0.00863 -0.86450 D38 1.25478 -0.00048 -0.00584 -0.00245 -0.00829 1.24649 D39 0.02521 -0.00006 -0.00400 -0.00483 -0.00880 0.01641 D40 -3.01900 -0.00140 -0.00564 -0.00146 -0.00713 -3.02613 D41 2.85600 -0.00037 0.00984 -0.06013 -0.05030 2.80570 D42 -1.37191 0.00038 0.01025 -0.05923 -0.04898 -1.42089 D43 0.78470 -0.00010 0.01022 -0.06123 -0.05101 0.73369 D44 -0.02809 -0.00005 0.00002 0.00167 0.00171 -0.02638 D45 3.07230 0.00024 0.00024 0.01460 0.01488 3.08718 D46 -3.07694 -0.00015 0.00028 -0.02543 -0.02526 -3.10220 D47 0.02345 0.00015 0.00050 -0.01250 -0.01209 0.01136 Item Value Threshold Converged? Maximum Force 0.001897 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.680812 0.001800 NO RMS Displacement 0.190269 0.001200 NO Predicted change in Energy=-3.057239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879870 -0.469472 0.194230 2 6 0 -0.212315 -1.246422 -0.643281 3 6 0 -1.463301 -0.512475 -1.092629 4 8 0 -2.215700 -0.115320 -0.047515 5 6 0 0.728741 1.041547 0.341972 6 8 0 1.527315 1.677146 1.236394 7 6 0 -3.344878 0.704044 -0.388297 8 1 0 -3.721692 1.092886 0.558359 9 1 0 -3.034043 1.518461 -1.046044 10 1 0 -4.113563 0.107042 -0.887867 11 6 0 2.503853 0.982218 2.016209 12 1 0 3.203212 1.746646 2.360061 13 1 0 2.046266 0.505210 2.887790 14 1 0 3.050638 0.236214 1.430067 15 6 0 0.564147 -1.461938 1.310622 16 1 0 0.975372 -1.603939 2.303888 17 6 0 -0.334367 -2.135927 0.586145 18 1 0 -0.932987 -3.022114 0.768825 19 1 0 1.880036 -0.630471 -0.244098 20 1 0 0.205602 -1.729144 -1.532078 21 8 0 -1.775986 -0.360268 -2.252492 22 8 0 0.014167 1.710800 -0.365343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580489 0.000000 3 C 2.673631 1.518406 0.000000 4 O 3.125127 2.376527 1.347628 0.000000 5 C 1.525728 2.662915 3.046000 3.187440 0.000000 6 O 2.472501 3.886739 4.377507 4.344136 1.357091 7 C 4.423231 3.698958 2.348688 1.436152 4.152298 8 H 4.873184 4.385434 3.225411 2.023575 4.455987 9 H 4.561674 3.971014 2.567899 2.082303 4.038884 10 H 5.141758 4.136596 2.729399 2.087468 5.082688 11 C 2.839777 4.406506 5.257118 5.266662 2.440822 12 H 3.872973 5.444662 6.229048 6.215138 3.269992 13 H 3.092855 4.542892 5.403377 5.212046 2.916285 14 H 2.595674 4.140513 5.224957 5.480980 2.687698 15 C 1.526761 2.113546 3.284454 3.374235 2.689388 16 H 2.397247 3.197534 4.321429 4.234149 3.302807 17 C 2.098819 1.522367 2.593910 2.832630 3.359488 18 H 3.183173 2.380440 3.169312 3.280429 4.410996 19 H 1.103805 2.217358 3.451352 4.132684 2.112960 20 H 2.240882 1.094366 2.111548 3.266659 3.385627 21 O 3.612747 2.412446 1.210875 2.261697 3.869107 22 O 2.411670 2.978877 2.766732 2.899661 1.207813 6 7 8 9 10 6 O 0.000000 7 C 5.227314 0.000000 8 H 5.324769 1.090571 0.000000 9 H 5.103008 1.092028 1.796687 0.000000 10 H 6.228741 1.094010 1.793605 1.783952 0.000000 11 C 1.429917 6.329826 6.394919 6.350846 7.279409 12 H 2.018932 7.177602 7.185251 7.110342 8.171446 13 H 2.090419 6.311634 6.248276 6.504711 7.235856 14 H 2.105780 6.665429 6.881731 6.693178 7.530955 15 C 3.284364 4.781034 5.045933 5.232937 5.401483 16 H 3.494238 5.589204 5.690531 6.086611 6.245960 17 C 4.292809 4.251841 4.679741 4.827717 4.635294 18 H 5.324918 4.586983 4.975380 5.322125 4.759445 19 H 2.764302 5.394576 5.915510 5.423025 6.073022 20 H 4.584122 4.453600 5.268531 4.612860 4.737276 21 O 5.218733 2.658835 3.714607 2.562781 2.746788 22 O 2.203705 3.506746 3.897651 3.129206 4.459061 11 12 13 14 15 11 C 0.000000 12 H 1.091645 0.000000 13 H 1.093882 1.777129 0.000000 14 H 1.095015 1.780329 1.790553 0.000000 15 C 3.199095 4.284974 2.924689 3.013408 0.000000 16 H 3.017817 4.024034 2.436445 2.907999 1.084365 17 C 4.452348 5.543972 4.235633 4.218711 1.336584 18 H 5.422408 6.510088 5.080155 5.188758 2.229148 19 H 2.845857 3.766049 3.335585 2.219073 2.200013 20 H 5.022328 6.017934 5.283523 4.553149 2.877654 21 O 6.192019 7.106838 6.463834 6.100273 4.402917 22 O 3.521528 4.195131 4.020666 3.823358 3.630097 16 17 18 19 20 16 H 0.000000 17 C 2.224651 0.000000 18 H 2.830101 1.084917 0.000000 19 H 2.873725 2.803441 3.828717 0.000000 20 H 3.914442 2.223490 2.874424 2.381114 0.000000 21 O 5.466012 3.645420 4.113931 4.180090 2.513864 22 O 4.363050 3.977954 4.958217 2.996284 3.637463 21 22 21 O 0.000000 22 O 3.324951 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.931522 0.683508 -0.493102 2 6 0 0.551458 1.201471 -0.667544 3 6 0 1.704747 0.242314 -0.431958 4 8 0 1.757190 -0.175833 0.848083 5 6 0 -1.149102 -0.813570 -0.294954 6 8 0 -2.384832 -1.233990 0.076414 7 6 0 2.737828 -1.190215 1.116248 8 1 0 2.520853 -1.549374 2.122862 9 1 0 2.650762 -1.999613 0.388362 10 1 0 3.746272 -0.768448 1.071424 11 6 0 -3.474803 -0.327700 0.264204 12 1 0 -4.377691 -0.938741 0.208432 13 1 0 -3.429442 0.145355 1.249464 14 1 0 -3.515774 0.441198 -0.514368 15 6 0 -1.034466 1.707409 0.634741 16 1 0 -1.848850 1.999124 1.288599 17 6 0 0.209349 2.164655 0.460659 18 1 0 0.788684 2.957496 0.921982 19 1 0 -1.536926 0.961739 -1.373135 20 1 0 0.721885 1.664532 -1.644357 21 8 0 2.515680 -0.058434 -1.279399 22 8 0 -0.313126 -1.646805 -0.551227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5512348 0.6954797 0.5819176 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 728.7568653945 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999456 0.030111 -0.013229 -0.002485 Ang= 3.78 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=206216512. 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) = -611.700990957 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0090 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 0.002786215 0.001375306 -0.001656346 2 6 -0.001202782 -0.002759482 0.000592539 3 6 -0.001366714 -0.000230762 -0.001280329 4 8 0.000968886 0.000723039 0.000589699 5 6 0.002322241 -0.000685664 -0.003335207 6 8 0.000398219 0.000403397 0.001209356 7 6 -0.000401628 -0.000365469 -0.000084136 8 1 -0.000056028 -0.000138620 0.000021620 9 1 0.000010997 0.000173483 0.000354176 10 1 0.000101949 0.000102269 -0.000314080 11 6 0.000066179 0.000396342 0.000489364 12 1 -0.000052377 0.000023970 -0.000194768 13 1 -0.000578576 -0.000744063 0.000269467 14 1 -0.000084858 0.000536957 0.000506024 15 6 -0.000896903 -0.000126750 -0.000293766 16 1 0.000411664 0.000808574 0.000637252 17 6 0.000870320 0.000960202 0.000039578 18 1 -0.000371488 -0.000082475 -0.000072657 19 1 -0.001587489 -0.000441447 0.000402050 20 1 -0.000187684 0.000144972 -0.000131634 21 8 0.000499712 0.000468312 0.000195204 22 8 -0.001649856 -0.000542092 0.002056594 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335207 RMS 0.000978367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002445690 RMS 0.000649857 Search for a local minimum. Step number 33 out of a maximum of 117 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 32 33 DE= -2.57D-04 DEPred=-3.06D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 6.07D-01 DXNew= 2.6455D+00 1.8205D+00 Trust test= 8.41D-01 RLast= 6.07D-01 DXMaxT set to 1.82D+00 ITU= 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 ITU= 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00135 0.00236 0.00281 0.00453 0.01064 Eigenvalues --- 0.01098 0.01678 0.02032 0.02039 0.03502 Eigenvalues --- 0.03844 0.04560 0.04976 0.05676 0.06038 Eigenvalues --- 0.07295 0.07739 0.09638 0.09908 0.10149 Eigenvalues --- 0.10546 0.10598 0.11025 0.14267 0.15829 Eigenvalues --- 0.15951 0.16045 0.16054 0.16181 0.16664 Eigenvalues --- 0.16926 0.21101 0.22751 0.23669 0.25484 Eigenvalues --- 0.25812 0.26629 0.27069 0.28560 0.30025 Eigenvalues --- 0.30943 0.31972 0.32116 0.32405 0.33759 Eigenvalues --- 0.34045 0.34174 0.34229 0.34321 0.34836 Eigenvalues --- 0.37383 0.37767 0.38000 0.40281 0.46835 Eigenvalues --- 0.48743 0.51176 0.60868 1.00998 1.02402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 RFO step: Lambda=-1.99555313D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65902 -0.91150 1.25248 Iteration 1 RMS(Cart)= 0.23518527 RMS(Int)= 0.05554326 Iteration 2 RMS(Cart)= 0.15761011 RMS(Int)= 0.00788216 Iteration 3 RMS(Cart)= 0.02280297 RMS(Int)= 0.00022384 Iteration 4 RMS(Cart)= 0.00017897 RMS(Int)= 0.00020730 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98669 0.00112 0.00907 0.00044 0.00973 2.99642 R2 2.88321 -0.00055 0.00954 0.00204 0.01158 2.89479 R3 2.88516 -0.00046 -0.00289 0.00079 -0.00189 2.88327 R4 2.08589 -0.00153 -0.00666 -0.00147 -0.00813 2.07776 R5 2.86937 0.00071 -0.00167 0.00059 -0.00108 2.86829 R6 2.87686 -0.00019 -0.00059 0.00062 -0.00021 2.87665 R7 2.06805 -0.00003 -0.00088 -0.00044 -0.00132 2.06673 R8 2.54665 0.00024 0.00583 -0.00106 0.00477 2.55142 R9 2.28822 -0.00026 -0.00195 0.00028 -0.00167 2.28655 R10 2.71393 0.00015 0.00207 -0.00066 0.00141 2.71534 R11 2.56453 0.00164 -0.00672 0.00125 -0.00547 2.55906 R12 2.28244 -0.00053 0.00150 -0.00043 0.00107 2.28351 R13 2.70215 0.00004 -0.00252 -0.00042 -0.00294 2.69921 R14 2.06088 -0.00001 -0.00039 -0.00007 -0.00046 2.06042 R15 2.06363 -0.00008 0.00073 0.00062 0.00135 2.06498 R16 2.06738 0.00002 -0.00084 -0.00090 -0.00175 2.06563 R17 2.06291 -0.00008 0.00003 -0.00045 -0.00043 2.06248 R18 2.06714 0.00078 0.00072 0.00051 0.00124 2.06837 R19 2.06928 -0.00068 -0.00068 -0.00054 -0.00122 2.06806 R20 2.04915 0.00063 0.00069 0.00053 0.00122 2.05038 R21 2.52578 0.00022 0.00002 -0.00004 -0.00023 2.52554 R22 2.05020 0.00026 0.00064 0.00057 0.00121 2.05141 A1 2.05976 0.00009 -0.04436 0.00219 -0.04228 2.01748 A2 1.49574 0.00002 -0.00274 -0.00119 -0.00435 1.49140 A3 1.92200 -0.00002 -0.00089 -0.00070 -0.00106 1.92094 A4 2.15614 -0.00115 0.05275 -0.01280 0.03955 2.19570 A5 1.84695 0.00084 -0.01357 0.00579 -0.00668 1.84027 A6 1.96377 0.00010 0.00355 0.00617 0.00996 1.97372 A7 2.08121 -0.00036 -0.02545 0.00767 -0.01781 2.06340 A8 1.48539 -0.00035 -0.00050 0.00120 0.00094 1.48633 A9 1.96417 0.00022 0.01452 -0.00334 0.01108 1.97526 A10 2.04358 0.00013 -0.00029 0.00132 0.00111 2.04469 A11 1.86240 -0.00007 0.00729 -0.00344 0.00384 1.86625 A12 2.01392 0.00043 0.00250 -0.00245 -0.00002 2.01390 A13 1.95296 -0.00093 -0.00526 0.00083 -0.00444 1.94853 A14 2.16154 0.00033 0.01052 -0.00224 0.00828 2.16981 A15 2.16715 0.00062 -0.00412 0.00127 -0.00286 2.16429 A16 2.00765 0.00029 -0.00014 -0.00072 -0.00086 2.00679 A17 2.05938 0.00113 0.05774 0.00097 0.05860 2.11797 A18 2.15395 -0.00043 -0.05375 0.00086 -0.05300 2.10094 A19 2.06529 -0.00046 -0.00109 -0.00117 -0.00237 2.06292 A20 2.13375 0.00152 0.01058 0.00701 0.01759 2.15134 A21 1.84327 -0.00010 -0.00058 -0.00053 -0.00112 1.84215 A22 1.92262 0.00001 0.00062 -0.00287 -0.00226 1.92037 A23 1.92780 0.00013 -0.00059 0.00264 0.00205 1.92985 A24 1.93400 -0.00012 -0.00166 -0.00202 -0.00368 1.93033 A25 1.92642 0.00009 0.00353 0.00236 0.00588 1.93231 A26 1.90914 -0.00002 -0.00128 0.00039 -0.00088 1.90826 A27 1.84313 -0.00014 -0.00495 -0.00116 -0.00611 1.83702 A28 1.93989 -0.00028 0.00217 -0.00049 0.00168 1.94157 A29 1.96080 0.00031 -0.00680 0.00251 -0.00430 1.95650 A30 1.89904 0.00045 0.00878 0.00037 0.00916 1.90819 A31 1.90262 -0.00016 -0.00157 -0.00064 -0.00221 1.90041 A32 1.91591 -0.00018 0.00252 -0.00066 0.00185 1.91776 A33 2.31378 -0.00083 -0.00257 -0.00132 -0.00394 2.30984 A34 1.64132 0.00005 0.00384 0.00148 0.00560 1.64692 A35 2.32595 0.00078 -0.00253 -0.00018 -0.00276 2.32319 A36 1.66012 0.00028 -0.00060 -0.00121 -0.00196 1.65816 A37 2.28827 -0.00035 -0.00320 0.00101 -0.00213 2.28614 A38 2.33443 0.00008 0.00384 0.00011 0.00401 2.33843 D1 -0.15444 0.00108 -0.05188 0.02383 -0.02815 -0.18259 D2 -2.22117 0.00121 -0.04637 0.02001 -0.02643 -2.24760 D3 2.04630 0.00086 -0.05043 0.02252 -0.02799 2.01830 D4 2.04442 -0.00023 -0.00558 0.00878 0.00313 2.04755 D5 -0.02231 -0.00010 -0.00007 0.00496 0.00485 -0.01746 D6 -2.03803 -0.00045 -0.00413 0.00747 0.00328 -2.03474 D7 -2.27663 -0.00011 -0.00285 0.01488 0.01210 -2.26453 D8 1.93983 0.00001 0.00266 0.01106 0.01382 1.95365 D9 -0.07589 -0.00033 -0.00140 0.01357 0.01225 -0.06364 D10 2.95264 -0.00225 -0.45500 0.02170 -0.43253 2.52010 D11 -0.29343 0.00043 -0.41490 0.02917 -0.38490 -0.67832 D12 1.12836 -0.00152 -0.44867 0.03080 -0.41840 0.70996 D13 -2.11770 0.00116 -0.40858 0.03827 -0.37076 -2.48846 D14 -1.17040 -0.00152 -0.49371 0.02710 -0.46696 -1.63736 D15 1.86672 0.00116 -0.45362 0.03456 -0.41932 1.44740 D16 3.10194 0.00027 -0.01470 -0.00598 -0.02054 3.08139 D17 0.02538 0.00011 0.00008 -0.00563 -0.00551 0.01987 D18 -1.06912 0.00004 -0.05667 -0.00811 -0.06472 -1.13384 D19 2.13751 -0.00013 -0.04188 -0.00777 -0.04968 2.08782 D20 1.18178 0.00028 -0.01284 -0.00517 -0.01826 1.16352 D21 -1.89478 0.00012 0.00194 -0.00482 -0.00323 -1.89801 D22 -1.12072 0.00013 0.15689 -0.00018 0.15667 -0.96406 D23 2.07821 -0.00017 0.13161 0.00234 0.13390 2.21212 D24 0.62756 -0.00047 0.14058 0.00701 0.14764 0.77520 D25 -2.45669 -0.00077 0.11529 0.00953 0.12488 -2.33181 D26 2.91432 0.00019 0.15074 0.00145 0.15218 3.06650 D27 -0.16993 -0.00011 0.12546 0.00397 0.12942 -0.04051 D28 0.02551 0.00011 0.00005 -0.00567 -0.00557 0.01994 D29 -3.08921 -0.00022 -0.00049 -0.00256 -0.00301 -3.09222 D30 -2.07692 0.00068 0.02934 -0.01534 0.01402 -2.06291 D31 1.09154 0.00036 0.02880 -0.01223 0.01657 1.10812 D32 1.99174 0.00023 0.01624 -0.00907 0.00721 1.99895 D33 -1.12298 -0.00010 0.01571 -0.00596 0.00977 -1.11321 D34 3.03545 -0.00014 0.02143 0.00104 0.02248 3.05793 D35 -0.16370 0.00015 0.04721 -0.00162 0.04559 -0.11811 D36 -2.95374 -0.00046 -0.12199 -0.09225 -0.21424 3.11520 D37 -0.86450 -0.00066 -0.12397 -0.09648 -0.22045 -1.08495 D38 1.24649 -0.00058 -0.12555 -0.09615 -0.22170 1.02479 D39 0.01641 0.00009 -0.08509 0.01044 -0.07477 -0.05836 D40 -3.02613 -0.00245 -0.12156 0.00325 -0.11819 3.13887 D41 2.80570 0.00026 0.23357 -0.00056 0.23301 3.03871 D42 -1.42089 0.00057 0.24226 -0.00105 0.24121 -1.17968 D43 0.73369 0.00037 0.24216 -0.00044 0.24173 0.97542 D44 -0.02638 -0.00012 -0.00017 0.00586 0.00566 -0.02071 D45 3.08718 0.00021 0.00014 0.00263 0.00282 3.09000 D46 -3.10220 -0.00019 0.01475 0.00628 0.02096 -3.08124 D47 0.01136 0.00013 0.01506 0.00305 0.01811 0.02947 Item Value Threshold Converged? Maximum Force 0.002446 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 1.571124 0.001800 NO RMS Displacement 0.397983 0.001200 NO Predicted change in Energy=-1.054039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009227 -0.597548 -0.067157 2 6 0 -0.220064 -1.365540 -0.710025 3 6 0 -1.483990 -0.578266 -1.004149 4 8 0 -1.944726 0.053325 0.096635 5 6 0 0.890188 0.929256 -0.031333 6 8 0 1.385418 1.650505 1.002296 7 6 0 -3.078702 0.907788 -0.123971 8 1 0 -3.335590 1.311288 0.855829 9 1 0 -2.812340 1.712643 -0.813422 10 1 0 -3.914231 0.337816 -0.538531 11 6 0 1.985012 1.057548 2.155163 12 1 0 2.371809 1.893972 2.739954 13 1 0 1.246235 0.510824 2.749562 14 1 0 2.815436 0.394918 1.892558 15 6 0 0.818141 -1.535870 1.120693 16 1 0 1.371510 -1.667227 2.044696 17 6 0 -0.200845 -2.197906 0.564364 18 1 0 -0.802314 -3.049079 0.867967 19 1 0 1.925050 -0.806419 -0.638597 20 1 0 0.040059 -1.903982 -1.625736 21 8 0 -2.034510 -0.549185 -2.081257 22 8 0 0.399613 1.525864 -0.960620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585638 0.000000 3 C 2.663542 1.517834 0.000000 4 O 3.029242 2.374519 1.350152 0.000000 5 C 1.531857 2.638062 2.975855 2.969911 0.000000 6 O 2.517736 3.821799 4.150512 3.802771 1.354194 7 C 4.356654 3.699094 2.350782 1.436898 3.970029 8 H 4.834563 4.395886 3.233937 2.023202 4.334767 9 H 4.527502 4.025643 2.655024 2.081897 3.864462 10 H 5.033641 4.071573 2.638575 2.088857 4.867186 11 C 2.937722 4.352358 4.969016 4.548499 2.448645 12 H 3.993016 5.407826 5.915864 5.385869 3.287234 13 H 3.036210 4.199943 4.767661 4.174872 2.834648 14 H 2.843917 4.368857 5.274757 5.099134 2.773707 15 C 1.525762 2.111495 3.275937 3.347785 2.721984 16 H 2.394866 3.195717 4.316847 4.213391 3.359061 17 C 2.103387 1.522258 2.594210 2.885815 3.365166 18 H 3.188439 2.379785 3.174022 3.394844 4.415932 19 H 1.099501 2.217934 3.436166 4.031736 2.110042 20 H 2.252826 1.093668 2.113437 3.276734 3.360369 21 O 3.650106 2.416387 1.209991 2.261480 3.865467 22 O 2.383020 2.967661 2.824397 2.963459 1.208379 6 7 8 9 10 6 O 0.000000 7 C 4.663526 0.000000 8 H 4.735445 1.090326 0.000000 9 H 4.574043 1.092741 1.794791 0.000000 10 H 5.673058 1.093086 1.796305 1.783221 0.000000 11 C 1.428360 5.555006 5.482833 5.679457 6.524958 12 H 2.012883 6.235599 6.038530 6.287667 7.258401 13 H 2.090737 5.207673 5.021960 5.532744 6.121430 14 H 2.100955 6.250623 6.304733 6.382052 7.155549 15 C 3.238642 4.765085 5.042810 5.241567 5.353416 16 H 3.477662 5.580162 5.695765 6.090727 6.215490 17 C 4.185484 4.289662 4.714447 4.900060 4.629849 18 H 5.185587 4.671475 5.042859 5.435188 4.809711 19 H 3.003366 5.314215 5.864497 5.368342 5.951176 20 H 4.620706 4.459598 5.281205 4.677179 4.673765 21 O 5.103219 2.654067 3.712228 2.707082 2.588460 22 O 2.200088 3.630520 4.158999 3.220745 4.494315 11 12 13 14 15 11 C 0.000000 12 H 1.091419 0.000000 13 H 1.094536 1.783285 0.000000 14 H 1.094369 1.778214 1.791726 0.000000 15 C 3.026142 4.098744 2.650554 2.883211 0.000000 16 H 2.795173 3.763790 2.292693 2.522006 1.085013 17 C 4.231618 5.300490 3.769131 4.193422 1.336460 18 H 5.127422 6.165480 4.517728 5.098924 2.231490 19 H 3.359028 4.348139 3.698046 2.939855 2.202828 20 H 5.181574 6.238651 5.140952 5.036473 2.878158 21 O 6.056848 6.973430 5.934957 6.340703 4.400414 22 O 3.527168 4.209431 3.938594 3.905875 3.725754 16 17 18 19 20 16 H 0.000000 17 C 2.223803 0.000000 18 H 2.831911 1.085558 0.000000 19 H 2.871839 2.811188 3.838981 0.000000 20 H 3.911635 2.222828 2.870434 2.394218 0.000000 21 O 5.465754 3.616617 4.057794 4.222031 2.519287 22 O 4.491362 4.068487 5.071337 2.805388 3.512193 21 22 21 O 0.000000 22 O 3.389190 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.880936 0.823020 -0.662524 2 6 0 0.625610 1.307836 -0.564941 3 6 0 1.692488 0.276186 -0.246684 4 8 0 1.416876 -0.389139 0.895372 5 6 0 -1.088525 -0.694688 -0.669866 6 8 0 -2.157921 -1.262479 -0.063362 7 6 0 2.324404 -1.458105 1.209026 8 1 0 1.979476 -1.864722 2.160078 9 1 0 2.287290 -2.221765 0.428303 10 1 0 3.346414 -1.080685 1.297826 11 6 0 -3.124647 -0.517516 0.678719 12 1 0 -3.901566 -1.237426 0.942010 13 1 0 -2.689268 -0.103468 1.593606 14 1 0 -3.571924 0.284475 0.083407 15 6 0 -1.129292 1.752178 0.521931 16 1 0 -2.031268 2.026688 1.058900 17 6 0 0.135979 2.178028 0.584101 18 1 0 0.657152 2.905704 1.198351 19 1 0 -1.333850 1.184931 -1.596756 20 1 0 0.961714 1.849848 -1.453404 21 8 0 2.687430 0.096305 -0.911373 22 8 0 -0.325716 -1.412837 -1.271999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3995083 0.7634183 0.6364187 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 734.3280063924 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.01D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998256 -0.054860 0.021684 0.002418 Ang= -6.77 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=206216512. 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) = -611.700357527 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0090 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 0.000753547 0.001495485 0.001633890 2 6 -0.000981903 -0.001538603 -0.000290496 3 6 -0.000069638 0.001044881 -0.000701377 4 8 0.000020688 -0.000430972 0.000208327 5 6 -0.002209616 -0.000999219 0.000832366 6 8 0.000347731 0.000445939 -0.000373256 7 6 -0.000324561 -0.000007940 0.000143616 8 1 -0.000022252 0.000080139 0.000087678 9 1 0.000187344 0.000024164 -0.000053534 10 1 0.000080354 0.000090343 0.000047533 11 6 -0.000696584 -0.000284123 0.000178989 12 1 -0.000002027 -0.000046228 -0.000013330 13 1 0.000518058 0.000840451 0.000064738 14 1 0.000406431 -0.000655207 -0.000620256 15 6 0.000346597 -0.000726501 0.000538784 16 1 -0.000326337 -0.000343177 -0.000325897 17 6 0.000395085 0.001002352 -0.000444138 18 1 0.000165283 0.000006690 -0.000179527 19 1 0.000751820 -0.000106805 0.000161999 20 1 -0.000158552 0.000080791 -0.000138265 21 8 0.000044388 -0.000556307 -0.000015210 22 8 0.000774143 0.000583846 -0.000742633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209616 RMS 0.000623267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001288668 RMS 0.000407703 Search for a local minimum. Step number 34 out of a maximum of 117 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 30 29 31 33 34 DE= 6.33D-04 DEPred=-1.05D-03 R=-6.01D-01 Trust test=-6.01D-01 RLast= 1.23D+00 DXMaxT set to 9.10D-01 ITU= -1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 ITU= 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00087 0.00198 0.00257 0.00470 0.01076 Eigenvalues --- 0.01139 0.01671 0.02077 0.02269 0.03505 Eigenvalues --- 0.03919 0.04690 0.04888 0.05819 0.05992 Eigenvalues --- 0.07281 0.07775 0.09370 0.09894 0.10148 Eigenvalues --- 0.10528 0.10612 0.11788 0.14143 0.15824 Eigenvalues --- 0.15965 0.16041 0.16114 0.16196 0.16670 Eigenvalues --- 0.16776 0.21127 0.22565 0.23207 0.24577 Eigenvalues --- 0.26101 0.26639 0.27309 0.29177 0.29988 Eigenvalues --- 0.30915 0.31861 0.32005 0.32398 0.33764 Eigenvalues --- 0.34060 0.34183 0.34234 0.34326 0.35458 Eigenvalues --- 0.37374 0.37737 0.37968 0.40226 0.47117 Eigenvalues --- 0.49593 0.51020 0.70166 1.01254 1.02151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 RFO step: Lambda=-6.95232834D-05. DidBck=T Rises=T En-DIIS coefs: 0.41032 0.58968 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.20906668 RMS(Int)= 0.02554262 Iteration 2 RMS(Cart)= 0.07186107 RMS(Int)= 0.00133079 Iteration 3 RMS(Cart)= 0.00306203 RMS(Int)= 0.00006878 Iteration 4 RMS(Cart)= 0.00000240 RMS(Int)= 0.00006876 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99642 0.00129 -0.00574 0.00612 0.00040 2.99682 R2 2.89479 -0.00006 -0.00683 0.00069 -0.00614 2.88865 R3 2.88327 0.00043 0.00111 -0.00042 0.00072 2.88399 R4 2.07776 0.00056 0.00480 -0.00291 0.00189 2.07964 R5 2.86829 0.00025 0.00064 0.00188 0.00252 2.87081 R6 2.87665 -0.00069 0.00012 -0.00063 -0.00053 2.87612 R7 2.06673 0.00004 0.00078 -0.00054 0.00024 2.06697 R8 2.55142 0.00026 -0.00281 0.00053 -0.00228 2.54914 R9 2.28655 -0.00002 0.00099 0.00046 0.00145 2.28800 R10 2.71534 0.00014 -0.00083 0.00080 -0.00003 2.71531 R11 2.55906 -0.00021 0.00323 0.00378 0.00701 2.56607 R12 2.28351 0.00055 -0.00063 -0.00084 -0.00147 2.28203 R13 2.69921 -0.00017 0.00173 0.00065 0.00239 2.70160 R14 2.06042 0.00011 0.00027 0.00020 0.00047 2.06089 R15 2.06498 0.00010 -0.00080 0.00087 0.00007 2.06505 R16 2.06563 -0.00013 0.00103 -0.00154 -0.00051 2.06512 R17 2.06248 -0.00004 0.00025 -0.00041 -0.00016 2.06232 R18 2.06837 -0.00074 -0.00073 -0.00017 -0.00090 2.06747 R19 2.06806 0.00085 0.00072 -0.00016 0.00056 2.06861 R20 2.05038 -0.00040 -0.00072 0.00064 -0.00008 2.05029 R21 2.52554 -0.00014 0.00014 -0.00011 0.00001 2.52556 R22 2.05141 -0.00015 -0.00071 0.00020 -0.00051 2.05089 A1 2.01748 -0.00009 0.02493 -0.00230 0.02235 2.03984 A2 1.49140 -0.00023 0.00256 -0.00122 0.00131 1.49270 A3 1.92094 0.00007 0.00063 0.00495 0.00553 1.92647 A4 2.19570 0.00080 -0.02332 -0.01677 -0.03985 2.15584 A5 1.84027 -0.00032 0.00394 0.01059 0.01461 1.85488 A6 1.97372 -0.00025 -0.00587 0.00428 -0.00153 1.97219 A7 2.06340 -0.00001 0.01050 -0.00315 0.00733 2.07073 A8 1.48633 -0.00027 -0.00056 -0.00088 -0.00141 1.48492 A9 1.97526 0.00017 -0.00654 -0.00046 -0.00699 1.96827 A10 2.04469 0.00034 -0.00066 0.00285 0.00217 2.04685 A11 1.86625 -0.00015 -0.00227 -0.00154 -0.00381 1.86244 A12 2.01390 -0.00006 0.00001 0.00353 0.00358 2.01748 A13 1.94853 -0.00058 0.00262 -0.00232 0.00032 1.94885 A14 2.16981 -0.00014 -0.00488 -0.00136 -0.00622 2.16360 A15 2.16429 0.00071 0.00169 0.00373 0.00544 2.16974 A16 2.00679 0.00056 0.00051 0.00221 0.00272 2.00951 A17 2.11797 -0.00011 -0.03455 -0.00178 -0.03616 2.08182 A18 2.10094 0.00035 0.03125 0.00379 0.03523 2.13617 A19 2.06292 -0.00031 0.00140 -0.00118 0.00038 2.06330 A20 2.15134 -0.00075 -0.01037 0.00698 -0.00340 2.14794 A21 1.84215 0.00007 0.00066 0.00001 0.00067 1.84282 A22 1.92037 -0.00030 0.00133 -0.00513 -0.00380 1.91657 A23 1.92985 0.00011 -0.00121 0.00325 0.00204 1.93188 A24 1.93033 0.00003 0.00217 -0.00229 -0.00012 1.93021 A25 1.93231 0.00002 -0.00347 0.00351 0.00005 1.93235 A26 1.90826 0.00007 0.00052 0.00057 0.00109 1.90935 A27 1.83702 0.00000 0.00360 -0.00087 0.00274 1.83976 A28 1.94157 0.00041 -0.00099 -0.00192 -0.00291 1.93866 A29 1.95650 -0.00059 0.00253 0.00218 0.00471 1.96121 A30 1.90819 -0.00035 -0.00540 0.00038 -0.00502 1.90318 A31 1.90041 0.00026 0.00131 -0.00061 0.00070 1.90111 A32 1.91776 0.00026 -0.00109 0.00076 -0.00034 1.91742 A33 2.30984 0.00048 0.00233 -0.00342 -0.00115 2.30869 A34 1.64692 -0.00022 -0.00330 0.00127 -0.00201 1.64491 A35 2.32319 -0.00026 0.00163 0.00279 0.00438 2.32756 A36 1.65816 0.00072 0.00116 0.00104 0.00219 1.66035 A37 2.28614 -0.00043 0.00125 0.00028 0.00153 2.28767 A38 2.33843 -0.00029 -0.00236 -0.00125 -0.00362 2.33482 D1 -0.18259 -0.00043 0.01660 0.02740 0.04405 -0.13854 D2 -2.24760 -0.00067 0.01559 0.02523 0.04092 -2.20668 D3 2.01830 -0.00050 0.01651 0.02181 0.03838 2.05668 D4 2.04755 0.00033 -0.00185 0.00697 0.00507 2.05263 D5 -0.01746 0.00010 -0.00286 0.00480 0.00194 -0.01552 D6 -2.03474 0.00027 -0.00194 0.00138 -0.00060 -2.03534 D7 -2.26453 -0.00001 -0.00713 0.01143 0.00431 -2.26022 D8 1.95365 -0.00024 -0.00815 0.00926 0.00117 1.95482 D9 -0.06364 -0.00007 -0.00723 0.00583 -0.00137 -0.06501 D10 2.52010 0.00123 0.25506 0.02330 0.27829 2.79839 D11 -0.67832 -0.00026 0.22697 0.04068 0.26774 -0.41059 D12 0.70996 0.00109 0.24672 0.03821 0.28476 0.99473 D13 -2.48846 -0.00040 0.21863 0.05559 0.27421 -2.21425 D14 -1.63736 0.00102 0.27536 0.03595 0.31131 -1.32606 D15 1.44740 -0.00046 0.24727 0.05333 0.30075 1.74815 D16 3.08139 -0.00010 0.01211 0.00273 0.01477 3.09617 D17 0.01987 -0.00012 0.00325 -0.00547 -0.00222 0.01765 D18 -1.13384 -0.00015 0.03816 -0.00618 0.03204 -1.10180 D19 2.08782 -0.00017 0.02930 -0.01438 0.01505 2.10287 D20 1.16352 -0.00006 0.01077 -0.00244 0.00831 1.17182 D21 -1.89801 -0.00008 0.00190 -0.01064 -0.00869 -1.90669 D22 -0.96406 -0.00006 -0.09238 -0.05461 -0.14701 -1.11106 D23 2.21212 0.00022 -0.07896 -0.05619 -0.13516 2.07696 D24 0.77520 -0.00021 -0.08706 -0.05588 -0.14293 0.63227 D25 -2.33181 0.00007 -0.07364 -0.05745 -0.13109 -2.46289 D26 3.06650 -0.00015 -0.08974 -0.04991 -0.13965 2.92685 D27 -0.04051 0.00013 -0.07632 -0.05149 -0.12780 -0.16831 D28 0.01994 -0.00011 0.00328 -0.00549 -0.00221 0.01774 D29 -3.09222 0.00001 0.00177 -0.00759 -0.00583 -3.09805 D30 -2.06291 -0.00002 -0.00827 -0.00196 -0.01023 -2.07313 D31 1.10812 0.00010 -0.00977 -0.00406 -0.01385 1.09427 D32 1.99895 -0.00006 -0.00425 -0.00602 -0.01027 1.98868 D33 -1.11321 0.00005 -0.00576 -0.00813 -0.01389 -1.12710 D34 3.05793 -0.00008 -0.01325 -0.00488 -0.01814 3.03979 D35 -0.11811 -0.00038 -0.02688 -0.00343 -0.03031 -0.14842 D36 3.11520 0.00008 0.12633 -0.13799 -0.01166 3.10354 D37 -1.08495 -0.00001 0.12999 -0.14339 -0.01340 -1.09835 D38 1.02479 -0.00004 0.13073 -0.14394 -0.01321 1.01158 D39 -0.05836 -0.00045 0.04409 -0.03307 0.01077 -0.04759 D40 3.13887 0.00098 0.06970 -0.05024 0.01971 -3.12461 D41 3.03871 -0.00053 -0.13740 0.00206 -0.13535 2.90336 D42 -1.17968 -0.00073 -0.14224 0.00101 -0.14123 -1.32091 D43 0.97542 -0.00053 -0.14254 0.00216 -0.14038 0.83504 D44 -0.02071 0.00011 -0.00334 0.00565 0.00230 -0.01841 D45 3.09000 -0.00002 -0.00166 0.00790 0.00623 3.09623 D46 -3.08124 0.00004 -0.01236 -0.00219 -0.01457 -3.09581 D47 0.02947 -0.00009 -0.01068 0.00006 -0.01064 0.01883 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 1.109394 0.001800 NO RMS Displacement 0.269821 0.001200 NO Predicted change in Energy=-4.245827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932916 -0.526166 0.079843 2 6 0 -0.228997 -1.306723 -0.665550 3 6 0 -1.478418 -0.542015 -1.068092 4 8 0 -2.143264 -0.072799 0.007767 5 6 0 0.792822 0.992863 0.177610 6 8 0 1.505257 1.666393 1.117130 7 6 0 -3.265724 0.773501 -0.289699 8 1 0 -3.705267 1.027314 0.675565 9 1 0 -2.923971 1.674395 -0.805218 10 1 0 -3.989450 0.248310 -0.917904 11 6 0 2.349442 1.016398 2.070377 12 1 0 2.958875 1.809721 2.506545 13 1 0 1.759103 0.544040 2.861164 14 1 0 3.009159 0.276335 1.606301 15 6 0 0.660405 -1.474348 1.244230 16 1 0 1.132625 -1.594408 2.213639 17 6 0 -0.302231 -2.144123 0.603233 18 1 0 -0.917104 -3.001619 0.857156 19 1 0 1.898920 -0.715810 -0.412061 20 1 0 0.119554 -1.832410 -1.559169 21 8 0 -1.855193 -0.415852 -2.211796 22 8 0 0.120927 1.631725 -0.596152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585850 0.000000 3 C 2.670681 1.519168 0.000000 4 O 3.110244 2.374941 1.348947 0.000000 5 C 1.528605 2.653889 3.011006 3.128111 0.000000 6 O 2.492158 3.876209 4.307502 4.191321 1.357904 7 C 4.410699 3.700041 2.351795 1.436880 4.091245 8 H 4.927567 4.396677 3.234500 2.023871 4.525698 9 H 4.527844 4.021126 2.659173 2.079215 3.904482 10 H 5.081830 4.077109 2.636750 2.090067 4.962321 11 C 2.889338 4.419336 5.189524 5.062125 2.450752 12 H 3.930618 5.471465 6.164273 5.984947 3.283745 13 H 3.092518 4.451468 5.205777 4.873482 2.887317 14 H 2.699050 4.260637 5.287762 5.405984 2.732531 15 C 1.526142 2.113385 3.284912 3.369532 2.691161 16 H 2.394600 3.197891 4.323753 4.232329 3.309811 17 C 2.101740 1.521976 2.596824 2.834496 3.349773 18 H 3.186637 2.380084 3.173532 3.286779 4.397899 19 H 1.100499 2.222940 3.444850 4.114483 2.119134 20 H 2.248153 1.093796 2.111822 3.266782 3.384060 21 O 3.610724 2.414341 1.210758 2.264317 3.834804 22 O 2.402663 2.960023 2.739668 2.897703 1.207599 6 7 8 9 10 6 O 0.000000 7 C 5.053580 0.000000 8 H 5.268107 1.090575 0.000000 9 H 4.828409 1.092779 1.794953 0.000000 10 H 6.028608 1.092815 1.796316 1.783722 0.000000 11 C 1.429623 6.095822 6.213302 6.042424 7.049917 12 H 2.015942 6.902055 6.955245 6.752329 7.902156 13 H 2.089442 5.935442 5.905059 6.054026 6.885830 14 H 2.105534 6.573899 6.820099 6.555305 7.439954 15 C 3.254871 4.777055 5.063673 5.192550 5.409578 16 H 3.460348 5.587411 5.713518 6.021174 6.279954 17 C 4.248662 4.253486 4.652300 4.841315 4.651148 18 H 5.265525 4.591603 4.902971 5.353140 4.811672 19 H 2.858021 5.376482 5.968946 5.397029 5.988180 20 H 4.617831 4.456729 5.272695 4.704165 4.650218 21 O 5.168183 2.664322 3.720532 2.736765 2.582697 22 O 2.202931 3.507117 4.077050 3.052365 4.348857 11 12 13 14 15 11 C 0.000000 12 H 1.091335 0.000000 13 H 1.094059 1.779650 0.000000 14 H 1.094663 1.778831 1.791365 0.000000 15 C 3.120766 4.202560 2.809893 2.951717 0.000000 16 H 2.884003 3.874155 2.320500 2.718440 1.084969 17 C 4.378673 5.467201 4.071065 4.222567 1.336467 18 H 5.318523 6.394739 4.873379 5.169308 2.229556 19 H 3.060395 4.002509 3.510096 2.508141 2.202862 20 H 5.124618 6.152795 5.279676 4.776696 2.877460 21 O 6.169871 7.098674 6.302337 6.222452 4.403722 22 O 3.529204 4.208605 3.977400 3.876824 3.650443 16 17 18 19 20 16 H 0.000000 17 C 2.225850 0.000000 18 H 2.832257 1.085286 0.000000 19 H 2.872880 2.813532 3.842632 0.000000 20 H 3.913698 2.225095 2.877558 2.393490 0.000000 21 O 5.468137 3.650068 4.121246 4.174013 2.516383 22 O 4.396179 3.984296 4.965631 2.950605 3.595502 21 22 21 O 0.000000 22 O 3.272297 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.916618 0.726991 -0.580484 2 6 0 0.580827 1.245498 -0.641554 3 6 0 1.704590 0.258912 -0.373830 4 8 0 1.657403 -0.219508 0.886545 5 6 0 -1.120326 -0.781241 -0.437751 6 8 0 -2.310857 -1.250537 0.016450 7 6 0 2.606601 -1.257137 1.181454 8 1 0 2.460813 -1.496738 2.235347 9 1 0 2.405653 -2.131257 0.557194 10 1 0 3.626927 -0.909518 1.001613 11 6 0 -3.380753 -0.395891 0.427211 12 1 0 -4.257894 -1.041632 0.495438 13 1 0 -3.180870 0.039826 1.410656 14 1 0 -3.580768 0.399204 -0.298120 15 6 0 -1.084928 1.712985 0.572163 16 1 0 -1.941821 1.988014 1.178177 17 6 0 0.171394 2.163311 0.501422 18 1 0 0.725703 2.928970 1.034671 19 1 0 -1.463547 1.027701 -1.486873 20 1 0 0.818153 1.743830 -1.585870 21 8 0 2.564708 -0.021341 -1.178561 22 8 0 -0.283387 -1.582234 -0.778686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5059687 0.7158187 0.5990039 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 730.7852069575 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.85D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999060 0.040927 -0.013866 -0.003486 Ang= 4.97 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=206216512. 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) = -611.701316855 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0090 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 0.000804810 0.001535553 -0.000398320 2 6 -0.000983182 -0.001227743 0.001084707 3 6 -0.000495005 0.000748518 -0.001538098 4 8 -0.000009049 -0.000072348 0.000184934 5 6 -0.000274207 -0.001305586 0.001298379 6 8 -0.000215274 0.000360273 -0.000473540 7 6 0.000207216 -0.000288640 -0.000147894 8 1 0.000053897 -0.000010835 0.000024498 9 1 0.000129075 0.000083852 -0.000058752 10 1 -0.000034332 -0.000086617 -0.000041507 11 6 -0.000430278 -0.000133688 -0.000708760 12 1 0.000056629 0.000025279 -0.000070822 13 1 -0.000026462 -0.000087458 0.000150161 14 1 -0.000116575 -0.000406398 -0.000443697 15 6 -0.000542656 -0.000385080 0.000456284 16 1 -0.000220755 0.000114633 -0.000020272 17 6 0.000938294 0.000664604 -0.000309684 18 1 -0.000032722 -0.000049145 -0.000183048 19 1 0.000669679 -0.000085713 0.000196103 20 1 0.000161446 -0.000130133 -0.000084632 21 8 0.000020690 -0.000100282 0.000982739 22 8 0.000338764 0.000836955 0.000101223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538098 RMS 0.000546557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003501055 RMS 0.000553364 Search for a local minimum. Step number 35 out of a maximum of 117 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 32 33 34 35 DE= -9.59D-04 DEPred=-4.25D-04 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 8.24D-01 DXNew= 1.5309D+00 2.4728D+00 Trust test= 2.26D+00 RLast= 8.24D-01 DXMaxT set to 1.53D+00 ITU= 1 -1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00000 0.00180 0.00255 0.00405 0.01100 Eigenvalues --- 0.01135 0.01672 0.02113 0.02679 0.03512 Eigenvalues --- 0.03918 0.04665 0.04944 0.05952 0.06735 Eigenvalues --- 0.07368 0.09116 0.09646 0.10136 0.10161 Eigenvalues --- 0.10546 0.10661 0.13363 0.14122 0.15803 Eigenvalues --- 0.15969 0.16045 0.16175 0.16332 0.16668 Eigenvalues --- 0.16782 0.21398 0.22485 0.23635 0.25856 Eigenvalues --- 0.26519 0.26907 0.27574 0.29826 0.30613 Eigenvalues --- 0.31550 0.31978 0.32187 0.32584 0.33778 Eigenvalues --- 0.34135 0.34230 0.34263 0.34361 0.36618 Eigenvalues --- 0.37680 0.37943 0.39716 0.42712 0.47387 Eigenvalues --- 0.50565 0.51599 1.00297 1.01354 9.37591 Eigenvalue 1 is 1.53D-07 Eigenvector: D14 D15 D12 D10 D13 1 -0.37769 -0.36518 -0.34555 -0.33643 -0.33304 D11 D22 D24 D42 D26 1 -0.32392 0.17903 0.17391 0.17061 0.16985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.47145930D-04. DidBck=T Rises=F En-DIIS coefs: 0.58270 0.00000 0.41730 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.29592051 RMS(Int)= 0.21139729 Iteration 2 RMS(Cart)= 0.21558570 RMS(Int)= 0.14881564 Iteration 3 RMS(Cart)= 0.17420913 RMS(Int)= 0.09795038 Iteration 4 RMS(Cart)= 0.14242170 RMS(Int)= 0.05024112 Iteration 5 RMS(Cart)= 0.14069517 RMS(Int)= 0.00629614 Iteration 6 RMS(Cart)= 0.01711952 RMS(Int)= 0.00120949 Iteration 7 RMS(Cart)= 0.00012575 RMS(Int)= 0.00120803 Iteration 8 RMS(Cart)= 0.00000004 RMS(Int)= 0.00120803 Iteration 1 RMS(Cart)= 0.28583312 RMS(Int)= 0.18505443 Iteration 2 RMS(Cart)= 0.21463088 RMS(Int)= 0.12464233 Iteration 3 RMS(Cart)= 0.15816847 RMS(Int)= 0.07517238 Iteration 4 RMS(Cart)= 0.14071581 RMS(Int)= 0.02785940 Iteration 5 RMS(Cart)= 0.08452510 RMS(Int)= 0.00206675 Iteration 6 RMS(Cart)= 0.00429547 RMS(Int)= 0.00099170 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00099170 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099170 ITry= 2 IFail=0 DXMaxC= 2.85D+00 DCOld= 3.17D+00 DXMaxT= 1.53D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99682 0.00075 -0.00423 0.00771 0.00165 2.99847 R2 2.88865 -0.00066 -0.00227 -0.01842 -0.01884 2.86980 R3 2.88399 0.00040 0.00049 0.00207 0.00158 2.88557 R4 2.07964 0.00051 0.00261 0.00363 0.00587 2.08551 R5 2.87081 0.00040 -0.00060 0.00972 0.00815 2.87896 R6 2.87612 -0.00063 0.00031 -0.00256 -0.00106 2.87506 R7 2.06697 0.00018 0.00045 0.00024 0.00066 2.06764 R8 2.54914 -0.00033 -0.00104 -0.00711 -0.00744 2.54170 R9 2.28800 -0.00095 0.00009 0.00497 0.00456 2.29257 R10 2.71531 -0.00041 -0.00057 0.00030 -0.00031 2.71500 R11 2.56607 -0.00157 -0.00064 0.02467 0.02157 2.58763 R12 2.28203 0.00019 0.00017 -0.00521 -0.00452 2.27751 R13 2.70160 -0.00075 0.00023 0.00758 0.00705 2.70865 R14 2.06089 0.00000 0.00000 0.00163 0.00147 2.06236 R15 2.06505 0.00014 -0.00059 0.00102 0.00032 2.06538 R16 2.06512 0.00009 0.00094 -0.00290 -0.00167 2.06345 R17 2.06232 0.00002 0.00024 -0.00085 -0.00052 2.06180 R18 2.06747 0.00016 -0.00014 -0.00304 -0.00287 2.06460 R19 2.06861 0.00039 0.00028 0.00185 0.00194 2.07055 R20 2.05029 -0.00013 -0.00048 0.00020 -0.00029 2.05000 R21 2.52556 -0.00044 0.00009 -0.00010 0.00107 2.52663 R22 2.05089 0.00001 -0.00029 -0.00140 -0.00155 2.04934 A1 2.03984 0.00070 0.00831 0.06774 0.06836 2.10820 A2 1.49270 -0.00034 0.00127 0.00295 0.00563 1.49833 A3 1.92647 0.00005 -0.00186 0.02059 0.01410 1.94056 A4 2.15584 -0.00035 0.00013 -0.13736 -0.12183 2.03401 A5 1.85488 -0.00012 -0.00331 0.05281 0.03803 1.89291 A6 1.97219 0.00011 -0.00352 -0.00253 -0.00682 1.96537 A7 2.07073 0.00010 0.00437 0.02098 0.02345 2.09417 A8 1.48492 -0.00008 0.00019 -0.00556 -0.00578 1.47915 A9 1.96827 -0.00008 -0.00171 -0.02222 -0.02124 1.94703 A10 2.04685 0.00013 -0.00137 0.00872 0.00675 2.05360 A11 1.86244 -0.00007 -0.00001 -0.01332 -0.01218 1.85026 A12 2.01748 -0.00001 -0.00148 0.01439 0.01164 2.02912 A13 1.94885 -0.00023 0.00172 -0.00097 0.00062 1.94946 A14 2.16360 0.00039 -0.00086 -0.02098 -0.01996 2.14364 A15 2.16974 -0.00016 -0.00108 0.02030 0.01694 2.18667 A16 2.00951 -0.00087 -0.00078 0.01036 0.00855 2.01806 A17 2.08182 -0.00205 -0.00936 -0.11522 -0.11313 1.96869 A18 2.13617 0.00198 0.00742 0.11385 0.10975 2.24592 A19 2.06330 0.00003 0.00083 0.00024 0.00104 2.06434 A20 2.14794 -0.00350 -0.00592 -0.00626 -0.01156 2.13638 A21 1.84282 -0.00005 0.00018 0.00229 0.00224 1.84506 A22 1.91657 -0.00012 0.00253 -0.01649 -0.01231 1.90426 A23 1.93188 -0.00003 -0.00171 0.00915 0.00653 1.93842 A24 1.93021 0.00006 0.00158 -0.00232 -0.00051 1.92970 A25 1.93235 0.00007 -0.00247 0.00316 0.00036 1.93271 A26 1.90935 0.00008 -0.00009 0.00389 0.00342 1.91278 A27 1.83976 0.00011 0.00141 0.00831 0.00882 1.84858 A28 1.93866 0.00019 0.00051 -0.01046 -0.00891 1.92976 A29 1.96121 -0.00062 -0.00017 0.01624 0.01439 1.97560 A30 1.90318 0.00008 -0.00173 -0.01561 -0.01580 1.88738 A31 1.90111 0.00026 0.00063 0.00172 0.00206 1.90317 A32 1.91742 0.00001 -0.00063 -0.00069 -0.00125 1.91617 A33 2.30869 0.00008 0.00212 -0.00605 -0.00332 2.30537 A34 1.64491 -0.00004 -0.00150 -0.00541 -0.00765 1.63726 A35 2.32756 -0.00004 -0.00067 0.01507 0.01290 2.34046 A36 1.66035 0.00046 -0.00010 0.00837 0.00797 1.66832 A37 2.28767 -0.00041 0.00025 0.00488 0.00435 2.29202 A38 2.33482 -0.00005 -0.00016 -0.01290 -0.01209 2.32273 D1 -0.13854 0.00045 -0.00664 0.15882 0.13662 -0.00191 D2 -2.20668 0.00032 -0.00605 0.14777 0.12733 -2.07935 D3 2.05668 0.00037 -0.00433 0.13682 0.11918 2.17586 D4 2.05263 0.00004 -0.00342 0.02025 0.01492 2.06755 D5 -0.01552 -0.00009 -0.00283 0.00919 0.00563 -0.00989 D6 -2.03534 -0.00004 -0.00112 -0.00176 -0.00252 -2.03786 D7 -2.26022 0.00004 -0.00685 0.02011 0.01084 -2.24938 D8 1.95482 -0.00009 -0.00626 0.00906 0.00155 1.95637 D9 -0.06501 -0.00004 -0.00454 -0.00189 -0.00660 -0.07161 D10 2.79839 0.00038 0.06436 0.88896 0.86147 -2.62332 D11 -0.41059 -0.00022 0.04889 0.86856 0.82700 0.41642 D12 0.99473 0.00052 0.05577 0.92375 0.88949 1.88421 D13 -2.21425 -0.00008 0.04029 0.90334 0.85503 -1.35923 D14 -1.32606 0.00084 0.06495 1.00514 0.97113 -0.35493 D15 1.74815 0.00024 0.04948 0.98473 0.93667 2.68482 D16 3.09617 -0.00006 0.00241 0.04645 0.04345 3.13962 D17 0.01765 0.00010 0.00322 -0.01049 -0.00642 0.01123 D18 -1.10180 0.00046 0.01364 0.09301 0.09644 -1.00536 D19 2.10287 0.00062 0.01445 0.03606 0.04657 2.14944 D20 1.17182 0.00002 0.00416 0.02298 0.02628 1.19811 D21 -1.90669 0.00018 0.00497 -0.03397 -0.02359 -1.93028 D22 -1.11106 -0.00008 -0.00403 -0.49687 -0.45075 -1.56182 D23 2.07696 0.00004 0.00052 -0.45944 -0.41277 1.66419 D24 0.63227 -0.00004 -0.00196 -0.48548 -0.43907 0.19320 D25 -2.46289 0.00008 0.00259 -0.44805 -0.40109 -2.86398 D26 2.92685 0.00001 -0.00523 -0.47037 -0.42847 2.49839 D27 -0.16831 0.00013 -0.00068 -0.43295 -0.39049 -0.55879 D28 0.01774 0.00010 0.00324 -0.01048 -0.00642 0.01132 D29 -3.09805 0.00009 0.00369 -0.02314 -0.01726 -3.11531 D30 -2.07313 0.00001 -0.00158 -0.03312 -0.03146 -2.10459 D31 1.09427 0.00000 -0.00114 -0.04577 -0.04230 1.05197 D32 1.98868 -0.00002 0.00128 -0.03635 -0.03176 1.95691 D33 -1.12710 -0.00003 0.00172 -0.04901 -0.04261 -1.16971 D34 3.03979 0.00007 -0.00181 -0.06047 -0.05587 2.98392 D35 -0.14842 -0.00004 -0.00638 -0.09936 -0.09616 -0.24458 D36 3.10354 0.00004 0.09427 -0.15182 -0.04236 3.06118 D37 -1.09835 0.00001 0.09758 -0.16186 -0.04807 -1.14643 D38 1.01158 0.00001 0.09802 -0.16190 -0.04770 0.96388 D39 -0.04759 0.00006 0.02671 0.01489 0.04116 -0.00643 D40 -3.12461 0.00055 0.04110 0.02978 0.06684 -3.05777 D41 2.90336 -0.00032 -0.04075 -0.43792 -0.43480 2.46856 D42 -1.32091 -0.00007 -0.04172 -0.45706 -0.45306 -1.77397 D43 0.83504 -0.00038 -0.04229 -0.45386 -0.45086 0.38418 D44 -0.01841 -0.00011 -0.00332 0.01086 0.00667 -0.01174 D45 3.09623 -0.00010 -0.00378 0.02452 0.01823 3.11447 D46 -3.09581 0.00004 -0.00266 -0.04583 -0.04387 -3.13968 D47 0.01883 0.00005 -0.00312 -0.03216 -0.03231 -0.01348 Item Value Threshold Converged? Maximum Force 0.003501 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 2.853718 0.001800 NO RMS Displacement 0.766417 0.001200 NO Predicted change in Energy=-2.542861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740864 -0.426526 0.669086 2 6 0 -0.212785 -1.138249 -0.380530 3 6 0 -1.325487 -0.347423 -1.056902 4 8 0 -2.468342 -0.392235 -0.349144 5 6 0 0.562031 1.042322 1.010774 6 8 0 1.735985 1.651199 1.365920 7 6 0 -3.512892 0.485452 -0.799407 8 1 0 -4.378556 0.259740 -0.174323 9 1 0 -3.195898 1.521615 -0.656510 10 1 0 -3.741929 0.314611 -1.853292 11 6 0 2.983913 0.947412 1.409157 12 1 0 3.733155 1.643211 1.028491 13 1 0 3.246561 0.694726 2.439112 14 1 0 2.990407 0.042142 0.791920 15 6 0 0.196090 -1.433348 1.679629 16 1 0 0.402124 -1.590266 2.733074 17 6 0 -0.593897 -2.037509 0.786002 18 1 0 -1.267602 -2.885177 0.846365 19 1 0 1.802970 -0.601859 0.425912 20 1 0 0.357291 -1.607930 -1.187730 21 8 0 -1.195857 0.169701 -2.146658 22 8 0 -0.427758 1.723111 0.913970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586723 0.000000 3 C 2.693529 1.523480 0.000000 4 O 3.367042 2.375933 1.345008 0.000000 5 C 1.518633 2.700177 3.125604 3.618079 0.000000 6 O 2.406821 3.824763 4.386019 4.979300 1.369316 7 C 4.591581 3.701698 2.354724 1.436717 4.493536 8 H 5.233618 4.398925 3.235556 2.025969 5.140651 9 H 4.588088 4.006245 2.674332 2.070419 4.139033 10 H 5.196836 4.090804 2.629014 2.093828 5.220776 11 C 2.732523 4.215666 5.131177 5.883312 2.456263 12 H 3.656062 5.029145 5.822486 6.670793 3.227601 13 H 3.266300 4.824650 5.849086 6.451044 3.060665 14 H 2.301126 3.609488 4.711353 5.593626 2.635387 15 C 1.526979 2.120971 3.314066 3.506998 2.590410 16 H 2.393550 3.205770 4.346633 4.378918 3.149986 17 C 2.095357 1.521417 2.605361 2.740260 3.297280 18 H 3.179674 2.381106 3.172691 3.014262 4.335878 19 H 1.103605 2.236365 3.471414 4.346120 2.141337 20 H 2.233967 1.094148 2.106594 3.188314 3.449518 21 O 3.469119 2.407565 1.213173 2.272894 3.717663 22 O 2.458980 3.147908 2.996225 3.199082 1.205208 6 7 8 9 10 6 O 0.000000 7 C 5.796406 0.000000 8 H 6.457253 1.091352 0.000000 9 H 5.332024 1.092950 1.795415 0.000000 10 H 6.492867 1.091933 1.796452 1.785300 0.000000 11 C 1.433356 6.877473 7.562159 6.541158 7.502063 12 H 2.025490 7.562197 8.316286 7.132025 8.120759 13 H 2.085287 7.498134 8.072277 7.195269 8.210250 14 H 2.119461 6.709825 7.435226 6.523585 7.238489 15 C 3.461809 4.856333 5.218340 5.069018 5.571793 16 H 3.762365 5.666956 5.893249 5.841135 6.468113 17 C 4.401275 4.171257 4.530255 4.638816 4.733755 18 H 5.465361 4.371617 4.539861 5.039521 4.863032 19 H 2.442207 5.562557 6.270079 5.538001 6.064700 20 H 4.363926 4.417167 5.190706 4.764599 4.576324 21 O 4.809234 2.698785 3.745369 2.836966 2.567011 22 O 2.211609 3.739721 4.351395 3.188982 4.541513 11 12 13 14 15 11 C 0.000000 12 H 1.091058 0.000000 13 H 1.092539 1.768121 0.000000 14 H 1.095690 1.780748 1.790174 0.000000 15 C 3.676021 4.732867 3.796167 3.282271 0.000000 16 H 3.854633 4.945376 3.660385 3.623816 1.084814 17 C 4.700936 5.685937 4.994697 4.143938 1.337034 18 H 5.751595 6.748854 5.977475 5.167475 2.223630 19 H 2.182118 3.021433 2.796080 1.399538 2.201191 20 H 4.491407 5.184401 5.177266 3.684434 2.877188 21 O 5.542484 6.045491 6.406248 5.116279 4.375815 22 O 3.533612 4.163256 4.109045 3.811089 3.307364 16 17 18 19 20 16 H 0.000000 17 C 2.232303 0.000000 18 H 2.832747 1.084464 0.000000 19 H 2.874424 2.817042 3.849510 0.000000 20 H 3.921100 2.232692 2.899857 2.388725 0.000000 21 O 5.427966 3.719492 4.277336 4.025715 2.547898 22 O 3.869924 3.766462 4.684679 3.258809 4.016128 21 22 21 O 0.000000 22 O 3.517172 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.998435 0.660800 -0.193171 2 6 0 0.439742 1.052172 -0.737380 3 6 0 1.574481 0.036783 -0.688958 4 8 0 2.256414 0.108023 0.468167 5 6 0 -1.264158 -0.721319 0.377255 6 8 0 -2.559441 -1.128497 0.199847 7 6 0 3.213037 -0.940441 0.691220 8 1 0 3.723768 -0.681820 1.620369 9 1 0 2.684018 -1.891104 0.795706 10 1 0 3.923608 -1.005708 -0.135308 11 6 0 -3.539447 -0.310304 -0.451810 12 1 0 -4.145143 -0.990291 -1.052773 13 1 0 -4.191724 0.166517 0.283594 14 1 0 -3.100059 0.450534 -1.106487 15 6 0 -0.801523 1.789319 0.816451 16 1 0 -1.432493 2.171823 1.611679 17 6 0 0.403476 2.122950 0.342819 18 1 0 1.116713 2.894905 0.610103 19 1 0 -1.781715 0.888472 -0.936529 20 1 0 0.395527 1.406261 -1.771704 21 8 0 1.864181 -0.670989 -1.630723 22 8 0 -0.480596 -1.502205 0.855559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5906057 0.6445821 0.5639542 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 721.7531647554 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.63D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993623 0.097951 -0.053799 0.015013 Ang= 12.95 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=206216512. 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) = -611.685160069 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0089 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 -0.004804199 -0.003249864 -0.000236084 2 6 -0.006911400 -0.001972369 0.006707110 3 6 0.004554392 -0.004327957 -0.003498858 4 8 0.001081362 0.004020105 0.001257912 5 6 0.016342772 0.002308005 -0.014783821 6 8 0.000806369 -0.002362745 0.002780474 7 6 -0.000597928 0.000111784 -0.000378729 8 1 0.000660278 0.000157498 -0.000212821 9 1 -0.000590173 0.000310431 -0.000141892 10 1 0.000212307 -0.000488918 -0.000548235 11 6 0.008707592 0.011032151 0.002202227 12 1 0.001109649 0.001147770 -0.000378053 13 1 -0.001950781 -0.002000046 0.002310531 14 1 0.011478919 0.011036601 0.006351207 15 6 -0.002419024 -0.001363686 -0.005691354 16 1 0.000954672 0.000743597 0.000175536 17 6 0.000152925 -0.002812388 0.000780411 18 1 -0.000834200 -0.000458321 -0.000777258 19 1 -0.022994019 -0.007320999 -0.004690258 20 1 0.001446358 -0.000748728 0.000410781 21 8 -0.002038645 0.003515159 0.004777846 22 8 -0.004367227 -0.007277079 0.003583329 ------------------------------------------------------------------- Cartesian Forces: Max 0.022994019 RMS 0.005509088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101420302 RMS 0.015231562 Search for a local minimum. Step number 36 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 36 35 DE= 1.62D-02 DEPred=-2.54D-03 R=-6.35D+00 Trust test=-6.35D+00 RLast= 2.56D+00 DXMaxT set to 7.65D-01 ITU= -1 1 -1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90019. Iteration 1 RMS(Cart)= 0.23970045 RMS(Int)= 0.15841572 Iteration 2 RMS(Cart)= 0.21787274 RMS(Int)= 0.09886817 Iteration 3 RMS(Cart)= 0.13917200 RMS(Int)= 0.04947785 Iteration 4 RMS(Cart)= 0.13877627 RMS(Int)= 0.00524311 Iteration 5 RMS(Cart)= 0.01384675 RMS(Int)= 0.00009153 Iteration 6 RMS(Cart)= 0.00005170 RMS(Int)= 0.00008868 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99847 -0.00377 -0.00148 0.00000 -0.00139 2.99708 R2 2.86980 0.01011 0.01696 0.00000 0.01696 2.88676 R3 2.88557 -0.00035 -0.00142 0.00000 -0.00136 2.88421 R4 2.08551 -0.01993 -0.00528 0.00000 -0.00528 2.08023 R5 2.87896 -0.00124 -0.00733 0.00000 -0.00733 2.87163 R6 2.87506 -0.00007 0.00095 0.00000 0.00087 2.87593 R7 2.06764 0.00077 -0.00060 0.00000 -0.00060 2.06704 R8 2.54170 -0.00080 0.00670 0.00000 0.00670 2.54840 R9 2.29257 -0.00301 -0.00411 0.00000 -0.00411 2.28846 R10 2.71500 0.00069 0.00028 0.00000 0.00028 2.71528 R11 2.58763 0.02910 -0.01941 0.00000 -0.01941 2.56822 R12 2.27751 -0.00081 0.00407 0.00000 0.00407 2.28158 R13 2.70865 0.00674 -0.00635 0.00000 -0.00635 2.70230 R14 2.06236 -0.00068 -0.00132 0.00000 -0.00132 2.06104 R15 2.06538 0.00010 -0.00029 0.00000 -0.00029 2.06508 R16 2.06345 0.00056 0.00150 0.00000 0.00150 2.06496 R17 2.06180 0.00163 0.00047 0.00000 0.00047 2.06227 R18 2.06460 0.00217 0.00259 0.00000 0.00259 2.06719 R19 2.07055 -0.01263 -0.00175 0.00000 -0.00175 2.06881 R20 2.05000 0.00024 0.00026 0.00000 0.00026 2.05027 R21 2.52663 0.00114 -0.00096 0.00000 -0.00106 2.52557 R22 2.04934 0.00083 0.00140 0.00000 0.00140 2.05074 A1 2.10820 -0.00868 -0.06154 0.00000 -0.06148 2.04672 A2 1.49833 -0.00078 -0.00507 0.00000 -0.00522 1.49312 A3 1.94056 -0.00304 -0.01269 0.00000 -0.01246 1.92810 A4 2.03401 0.00157 0.10967 0.00000 0.10955 2.14356 A5 1.89291 0.01020 -0.03423 0.00000 -0.03368 1.85923 A6 1.96537 -0.00230 0.00614 0.00000 0.00624 1.97161 A7 2.09417 -0.00578 -0.02111 0.00000 -0.02112 2.07305 A8 1.47915 0.00249 0.00520 0.00000 0.00528 1.48443 A9 1.94703 0.00008 0.01912 0.00000 0.01908 1.96611 A10 2.05360 0.00187 -0.00608 0.00000 -0.00610 2.04751 A11 1.85026 0.00237 0.01096 0.00000 0.01098 1.86124 A12 2.02912 -0.00174 -0.01048 0.00000 -0.01050 2.01862 A13 1.94946 0.00230 -0.00055 0.00000 -0.00053 1.94893 A14 2.14364 0.00263 0.01796 0.00000 0.01798 2.16163 A15 2.18667 -0.00464 -0.01525 0.00000 -0.01522 2.17145 A16 2.01806 -0.00179 -0.00770 0.00000 -0.00770 2.01036 A17 1.96869 0.08736 0.10184 0.00000 0.10185 2.07054 A18 2.24592 -0.05101 -0.09879 0.00000 -0.09878 2.14714 A19 2.06434 -0.03528 -0.00093 0.00000 -0.00092 2.06341 A20 2.13638 0.10142 0.01040 0.00000 0.01040 2.14679 A21 1.84506 -0.00029 -0.00202 0.00000 -0.00202 1.84305 A22 1.90426 0.00126 0.01108 0.00000 0.01108 1.91534 A23 1.93842 -0.00095 -0.00588 0.00000 -0.00588 1.93254 A24 1.92970 -0.00028 0.00046 0.00000 0.00046 1.93016 A25 1.93271 0.00025 -0.00033 0.00000 -0.00032 1.93239 A26 1.91278 0.00001 -0.00308 0.00000 -0.00308 1.90969 A27 1.84858 -0.00336 -0.00794 0.00000 -0.00793 1.84065 A28 1.92976 -0.00492 0.00802 0.00000 0.00802 1.93778 A29 1.97560 0.01707 -0.01295 0.00000 -0.01295 1.96265 A30 1.88738 0.00035 0.01422 0.00000 0.01422 1.90160 A31 1.90317 -0.00642 -0.00185 0.00000 -0.00184 1.90133 A32 1.91617 -0.00338 0.00113 0.00000 0.00113 1.91730 A33 2.30537 -0.00183 0.00299 0.00000 0.00299 2.30836 A34 1.63726 0.00121 0.00688 0.00000 0.00700 1.64426 A35 2.34046 0.00063 -0.01161 0.00000 -0.01161 2.32885 A36 1.66832 -0.00293 -0.00718 0.00000 -0.00722 1.66110 A37 2.29202 0.00054 -0.00391 0.00000 -0.00389 2.28813 A38 2.32273 0.00241 0.01088 0.00000 0.01091 2.33364 D1 -0.00191 0.00316 -0.12299 0.00000 -0.12303 -0.12495 D2 -2.07935 0.00070 -0.11462 0.00000 -0.11467 -2.19403 D3 2.17586 0.00159 -0.10728 0.00000 -0.10733 2.06852 D4 2.06755 0.00243 -0.01343 0.00000 -0.01344 2.05411 D5 -0.00989 -0.00003 -0.00507 0.00000 -0.00508 -0.01497 D6 -2.03786 0.00086 0.00227 0.00000 0.00225 -2.03561 D7 -2.24938 -0.00060 -0.00976 0.00000 -0.00971 -2.25909 D8 1.95637 -0.00306 -0.00139 0.00000 -0.00135 1.95502 D9 -0.07161 -0.00217 0.00594 0.00000 0.00599 -0.06562 D10 -2.62332 -0.01026 -0.77548 0.00000 -0.77522 2.88464 D11 0.41642 0.00176 -0.74446 0.00000 -0.74413 -0.32771 D12 1.88421 -0.00485 -0.80071 0.00000 -0.80091 1.08330 D13 -1.35923 0.00718 -0.76969 0.00000 -0.76983 -2.12905 D14 -0.35493 -0.01213 -0.87420 0.00000 -0.87436 -1.22929 D15 2.68482 -0.00010 -0.84318 0.00000 -0.84328 1.84154 D16 3.13962 0.00147 -0.03911 0.00000 -0.03904 3.10058 D17 0.01123 0.00003 0.00578 0.00000 0.00580 0.01703 D18 -1.00536 -0.00849 -0.08682 0.00000 -0.08676 -1.09212 D19 2.14944 -0.00993 -0.04192 0.00000 -0.04192 2.10752 D20 1.19811 0.00530 -0.02366 0.00000 -0.02379 1.17432 D21 -1.93028 0.00386 0.02123 0.00000 0.02105 -1.90922 D22 -1.56182 0.00063 0.40576 0.00000 0.40572 -1.15609 D23 1.66419 -0.00265 0.37158 0.00000 0.37156 2.03574 D24 0.19320 0.00149 0.39524 0.00000 0.39526 0.58846 D25 -2.86398 -0.00178 0.36105 0.00000 0.36109 -2.50289 D26 2.49839 0.00291 0.38570 0.00000 0.38569 2.88408 D27 -0.55879 -0.00036 0.35151 0.00000 0.35153 -0.20727 D28 0.01132 0.00003 0.00578 0.00000 0.00580 0.01712 D29 -3.11531 -0.00152 0.01554 0.00000 0.01555 -3.09976 D30 -2.10459 0.00488 0.02832 0.00000 0.02833 -2.07626 D31 1.05197 0.00334 0.03808 0.00000 0.03808 1.09004 D32 1.95691 0.00118 0.02859 0.00000 0.02863 1.98554 D33 -1.16971 -0.00036 0.03836 0.00000 0.03838 -1.13134 D34 2.98392 0.00007 0.05030 0.00000 0.05026 3.03419 D35 -0.24458 0.00387 0.08656 0.00000 0.08659 -0.15799 D36 3.06118 -0.00012 0.03813 0.00000 0.03813 3.09932 D37 -1.14643 0.00004 0.04328 0.00000 0.04327 -1.10315 D38 0.96388 0.00028 0.04294 0.00000 0.04294 1.00682 D39 -0.00643 0.00268 -0.03706 0.00000 -0.03716 -0.04358 D40 -3.05777 -0.00600 -0.06017 0.00000 -0.06007 -3.11784 D41 2.46856 0.00594 0.39140 0.00000 0.39140 2.85996 D42 -1.77397 0.00193 0.40784 0.00000 0.40784 -1.36613 D43 0.38418 0.00630 0.40586 0.00000 0.40587 0.79005 D44 -0.01174 -0.00002 -0.00601 0.00000 -0.00603 -0.01777 D45 3.11447 0.00154 -0.01641 0.00000 -0.01641 3.09806 D46 -3.13968 -0.00147 0.03949 0.00000 0.03948 -3.10020 D47 -0.01348 0.00009 0.02909 0.00000 0.02911 0.01563 Item Value Threshold Converged? Maximum Force 0.101420 0.000450 NO RMS Force 0.015232 0.000300 NO Maximum Displacement 2.771027 0.001800 NO RMS Displacement 0.687368 0.001200 NO Predicted change in Energy=-3.672459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898945 -0.542091 0.150019 2 6 0 -0.261913 -1.332685 -0.586676 3 6 0 -1.486387 -0.564881 -1.056060 4 8 0 -2.198002 -0.079948 -0.018254 5 6 0 0.789299 0.980912 0.195099 6 8 0 1.582323 1.665605 1.060724 7 6 0 -3.295571 0.775561 -0.376062 8 1 0 -3.781477 1.038090 0.564415 9 1 0 -2.917959 1.670644 -0.876500 10 1 0 -3.991455 0.255179 -1.038632 11 6 0 2.479570 1.022862 1.969964 12 1 0 3.164832 1.803979 2.303465 13 1 0 1.942859 0.627080 2.837104 14 1 0 3.056518 0.223818 1.493339 15 6 0 0.580586 -1.430190 1.349768 16 1 0 1.026260 -1.512127 2.335560 17 6 0 -0.381559 -2.108550 0.717100 18 1 0 -1.020691 -2.939899 0.996447 19 1 0 1.872837 -0.772482 -0.308492 20 1 0 0.097959 -1.904578 -1.446849 21 8 0 -1.808332 -0.453634 -2.218168 22 8 0 0.081747 1.612056 -0.552394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585986 0.000000 3 C 2.673005 1.519599 0.000000 4 O 3.135757 2.375057 1.348554 0.000000 5 C 1.527610 2.658750 3.022189 3.177250 0.000000 6 O 2.484011 3.886499 4.344286 4.301396 1.359043 7 C 4.427971 3.700289 2.352090 1.436864 4.129716 8 H 4.957323 4.396921 3.234640 2.024081 4.586029 9 H 4.529757 4.019772 2.660680 2.078340 3.920181 10 H 5.095541 4.078610 2.635937 2.090444 4.990430 11 C 2.873961 4.427272 5.235128 5.200854 2.451310 12 H 3.908404 5.471212 6.207395 6.139997 3.281128 13 H 3.110810 4.519289 5.323272 5.079339 2.904494 14 H 2.654476 4.214398 5.268725 5.476054 2.720091 15 C 1.526260 2.114032 3.287727 3.378637 2.681461 16 H 2.394529 3.198602 4.325940 4.241161 3.294384 17 C 2.101206 1.521879 2.597625 2.820538 3.344872 18 H 3.186052 2.380160 3.173384 3.254996 4.392151 19 H 1.100809 2.224494 3.447658 4.139514 2.121804 20 H 2.246762 1.093831 2.111316 3.262146 3.391165 21 O 3.597983 2.413691 1.210999 2.265194 3.824849 22 O 2.408640 2.964925 2.729795 2.888848 1.207360 6 7 8 9 10 6 O 0.000000 7 C 5.162400 0.000000 8 H 5.423140 1.090653 0.000000 9 H 4.899531 1.092796 1.795000 0.000000 10 H 6.120751 1.092727 1.796330 1.783879 0.000000 11 C 1.429996 6.238368 6.416893 6.136391 7.177406 12 H 2.016901 7.069251 7.201534 6.865152 8.048655 13 H 2.089030 6.147164 6.172687 6.205435 7.097586 14 H 2.106931 6.644404 6.948677 6.588157 7.489044 15 C 3.266645 4.782093 5.073143 5.177959 5.426646 16 H 3.468774 5.591478 5.723190 6.000352 6.299683 17 C 4.268390 4.243178 4.635094 4.822364 4.658450 18 H 5.290604 4.567658 4.861377 5.325849 4.814095 19 H 2.811303 5.395688 6.000951 5.407702 5.998260 20 H 4.608413 4.454859 5.268254 4.712035 4.642682 21 O 5.170961 2.667612 3.723078 2.746617 2.580649 22 O 2.203802 3.483833 4.062167 3.017734 4.320709 11 12 13 14 15 11 C 0.000000 12 H 1.091307 0.000000 13 H 1.093908 1.778505 0.000000 14 H 1.094765 1.779030 1.791246 0.000000 15 C 3.163581 4.248260 2.881027 2.981039 0.000000 16 H 2.944816 3.946021 2.380737 2.800855 1.084954 17 C 4.422835 5.513740 4.169054 4.226448 1.336475 18 H 5.376155 6.459976 4.989388 5.184558 2.228934 19 H 2.963570 3.889695 3.443611 2.374933 2.202799 20 H 5.090834 6.101145 5.307090 4.682718 2.877333 21 O 6.173053 7.090440 6.387107 6.156377 4.403494 22 O 3.529730 4.206920 3.990314 3.868008 3.622475 16 17 18 19 20 16 H 0.000000 17 C 2.226452 0.000000 18 H 2.832273 1.085204 0.000000 19 H 2.873113 2.814111 3.843576 0.000000 20 H 3.914382 2.225807 2.879751 2.393260 0.000000 21 O 5.467335 3.659265 4.139522 4.159270 2.516766 22 O 4.358085 3.958431 4.933009 2.992243 3.628640 21 22 21 O 0.000000 22 O 3.257956 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.927654 0.705207 -0.545886 2 6 0 0.566016 1.226410 -0.658344 3 6 0 1.702622 0.247992 -0.413383 4 8 0 1.730285 -0.172389 0.867676 5 6 0 -1.132585 -0.797205 -0.360532 6 8 0 -2.352360 -1.243684 0.039219 7 6 0 2.688547 -1.204628 1.151920 8 1 0 2.609234 -1.391412 2.223528 9 1 0 2.439781 -2.105370 0.585367 10 1 0 3.697916 -0.877996 0.890120 11 6 0 -3.440550 -0.367775 0.345021 12 1 0 -4.331186 -0.998421 0.342510 13 1 0 -3.321166 0.074511 1.338381 14 1 0 -3.563176 0.423211 -0.401849 15 6 0 -1.065021 1.706121 0.598129 16 1 0 -1.903873 1.984195 1.227516 17 6 0 0.187720 2.157636 0.484383 18 1 0 0.755220 2.930624 0.992420 19 1 0 -1.503771 0.991989 -1.438985 20 1 0 0.771708 1.711925 -1.616693 21 8 0 2.513978 -0.067915 -1.255063 22 8 0 -0.282560 -1.614237 -0.620602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5345224 0.7036861 0.5899298 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 729.7682365602 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.82D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.010757 -0.005169 -0.000174 Ang= 1.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994815 -0.088730 0.047321 -0.015185 Ang= -11.67 deg. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.701523243 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0090 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 0.000871361 0.001436057 -0.001312161 2 6 -0.001165634 -0.001026010 0.001663254 3 6 -0.000477859 0.000447177 -0.001726293 4 8 -0.000059456 0.000076801 0.000121187 5 6 0.000885827 -0.001261992 0.000985418 6 8 -0.000414368 0.000257049 -0.000398804 7 6 0.000309802 -0.000336357 -0.000175997 8 1 0.000087878 -0.000031656 -0.000002626 9 1 0.000108240 0.000086752 -0.000056128 10 1 -0.000059552 -0.000148772 -0.000073815 11 6 -0.000408673 -0.000073051 -0.000863938 12 1 0.000089164 0.000057712 -0.000048524 13 1 -0.000311492 -0.000472009 0.000273584 14 1 -0.000239354 -0.000146815 -0.000195084 15 6 -0.000690963 -0.000197963 0.000288572 16 1 -0.000058095 0.000377164 0.000128597 17 6 0.001034809 0.000439202 -0.000256214 18 1 -0.000111794 -0.000071085 -0.000186301 19 1 0.000302705 -0.000118562 0.000137377 20 1 0.000295426 -0.000205638 -0.000042871 21 8 0.000003189 0.000197096 0.001250917 22 8 0.000008840 0.000714900 0.000489850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726293 RMS 0.000595431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003682157 RMS 0.000591367 Search for a local minimum. Step number 37 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 35 37 ITU= 0 -1 1 -1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00177 0.00251 0.00525 0.01092 Eigenvalues --- 0.01101 0.01666 0.02105 0.02659 0.03503 Eigenvalues --- 0.03864 0.04636 0.04943 0.06007 0.06368 Eigenvalues --- 0.07361 0.08196 0.09386 0.09955 0.10152 Eigenvalues --- 0.10529 0.10582 0.11709 0.14090 0.15822 Eigenvalues --- 0.15985 0.16048 0.16098 0.16193 0.16658 Eigenvalues --- 0.16777 0.20999 0.22476 0.23250 0.25684 Eigenvalues --- 0.26108 0.26496 0.27219 0.29450 0.29951 Eigenvalues --- 0.30941 0.31891 0.32010 0.32443 0.33779 Eigenvalues --- 0.34095 0.34182 0.34245 0.34334 0.35463 Eigenvalues --- 0.37484 0.37917 0.38212 0.40611 0.47687 Eigenvalues --- 0.49198 0.51149 0.81932 1.01112 1.04432 RFO step: Lambda=-2.88471053D-04 EMin= 7.21093509D-06 Quartic linear search produced a step of 0.58081. Iteration 1 RMS(Cart)= 0.19802467 RMS(Int)= 0.02680703 Iteration 2 RMS(Cart)= 0.04958376 RMS(Int)= 0.00158640 Iteration 3 RMS(Cart)= 0.00223129 RMS(Int)= 0.00022795 Iteration 4 RMS(Cart)= 0.00000729 RMS(Int)= 0.00022789 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99708 0.00048 0.00015 0.00605 0.00601 3.00309 R2 2.88676 -0.00089 -0.00109 -0.00628 -0.00737 2.87939 R3 2.88421 0.00021 0.00013 0.00262 0.00276 2.88698 R4 2.08023 0.00024 0.00034 -0.00247 -0.00213 2.07810 R5 2.87163 0.00042 0.00047 0.00568 0.00615 2.87778 R6 2.87593 -0.00054 -0.00011 -0.00456 -0.00464 2.87129 R7 2.06704 0.00024 0.00004 0.00111 0.00115 2.06819 R8 2.54840 -0.00048 -0.00043 -0.00076 -0.00119 2.54721 R9 2.28846 -0.00118 0.00026 -0.00097 -0.00071 2.28775 R10 2.71528 -0.00052 -0.00002 0.00041 0.00039 2.71567 R11 2.56822 -0.00173 0.00125 0.01160 0.01286 2.58107 R12 2.28158 0.00007 -0.00026 -0.00340 -0.00366 2.27792 R13 2.70230 -0.00079 0.00041 0.00292 0.00333 2.70563 R14 2.06104 -0.00005 0.00009 0.00015 0.00024 2.06127 R15 2.06508 0.00013 0.00002 0.00118 0.00120 2.06629 R16 2.06496 0.00015 -0.00010 -0.00126 -0.00136 2.06360 R17 2.06227 0.00008 -0.00003 0.00003 0.00000 2.06227 R18 2.06719 0.00054 -0.00017 0.00215 0.00198 2.06916 R19 2.06881 0.00007 0.00011 -0.00282 -0.00271 2.06610 R20 2.05027 0.00006 -0.00002 0.00110 0.00108 2.05135 R21 2.52557 -0.00040 0.00001 -0.00294 -0.00274 2.52283 R22 2.05074 0.00007 -0.00009 0.00068 0.00059 2.05133 A1 2.04672 0.00090 0.00399 0.01863 0.02176 2.06848 A2 1.49312 -0.00030 0.00024 -0.00494 -0.00451 1.48860 A3 1.92810 0.00001 0.00095 0.00877 0.00906 1.93716 A4 2.14356 -0.00074 -0.00713 -0.05662 -0.06327 2.08029 A5 1.85923 0.00001 0.00253 0.02866 0.03020 1.88944 A6 1.97161 0.00018 -0.00034 0.00356 0.00321 1.97483 A7 2.07305 0.00010 0.00135 -0.00983 -0.00852 2.06453 A8 1.48443 -0.00002 -0.00029 0.00190 0.00152 1.48595 A9 1.96611 -0.00018 -0.00126 -0.00455 -0.00578 1.96032 A10 2.04751 0.00010 0.00038 0.01245 0.01285 2.06036 A11 1.86124 -0.00002 -0.00070 -0.00424 -0.00514 1.85610 A12 2.01862 0.00002 0.00066 0.00521 0.00595 2.02458 A13 1.94893 0.00000 0.00005 -0.00259 -0.00256 1.94637 A14 2.16163 0.00051 -0.00114 0.00152 0.00036 2.16199 A15 2.17145 -0.00050 0.00100 0.00161 0.00259 2.17404 A16 2.01036 -0.00121 0.00050 -0.00810 -0.00760 2.00276 A17 2.07054 -0.00209 -0.00655 -0.01550 -0.02220 2.04833 A18 2.14714 0.00199 0.00637 0.02883 0.03505 2.18220 A19 2.06341 0.00011 0.00007 -0.01127 -0.01137 2.05205 A20 2.14679 -0.00368 -0.00067 0.00942 0.00875 2.15554 A21 1.84305 -0.00008 0.00013 -0.00022 -0.00009 1.84295 A22 1.91534 -0.00006 -0.00071 -0.00491 -0.00563 1.90971 A23 1.93254 -0.00009 0.00038 0.00198 0.00235 1.93489 A24 1.93016 0.00006 -0.00003 -0.00275 -0.00279 1.92737 A25 1.93239 0.00008 0.00002 0.00481 0.00482 1.93721 A26 1.90969 0.00009 0.00020 0.00095 0.00115 1.91084 A27 1.84065 0.00017 0.00051 -0.00135 -0.00083 1.83981 A28 1.93778 0.00004 -0.00052 -0.00224 -0.00276 1.93501 A29 1.96265 -0.00050 0.00084 -0.00289 -0.00206 1.96060 A30 1.90160 0.00025 -0.00091 0.00561 0.00469 1.90629 A31 1.90133 0.00019 0.00013 -0.00026 -0.00014 1.90119 A32 1.91730 -0.00012 -0.00007 0.00137 0.00129 1.91859 A33 2.30836 -0.00022 -0.00019 -0.01118 -0.01175 2.29661 A34 1.64426 0.00003 -0.00038 0.00290 0.00227 1.64653 A35 2.32885 0.00018 0.00075 0.01070 0.01109 2.33994 A36 1.66110 0.00029 0.00044 0.00049 0.00097 1.66207 A37 2.28813 -0.00036 0.00027 -0.00243 -0.00224 2.28589 A38 2.33364 0.00008 -0.00068 0.00230 0.00153 2.33517 D1 -0.12495 0.00077 0.00790 0.08625 0.09424 -0.03071 D2 -2.19403 0.00065 0.00735 0.07271 0.08024 -2.11379 D3 2.06852 0.00066 0.00688 0.06671 0.07374 2.14227 D4 2.05411 -0.00002 0.00086 0.02291 0.02372 2.07783 D5 -0.01497 -0.00014 0.00031 0.00936 0.00972 -0.00525 D6 -2.03561 -0.00014 -0.00016 0.00337 0.00323 -2.03238 D7 -2.25909 0.00006 0.00066 0.02553 0.02613 -2.23296 D8 1.95502 -0.00006 0.00011 0.01198 0.01213 1.96714 D9 -0.06562 -0.00005 -0.00036 0.00598 0.00563 -0.05999 D10 2.88464 -0.00033 0.05009 0.12440 0.17382 3.05847 D11 -0.32771 -0.00015 0.04813 0.15849 0.20615 -0.12156 D12 1.08330 -0.00011 0.05145 0.15512 0.20657 1.28988 D13 -2.12905 0.00007 0.04948 0.18921 0.23890 -1.89015 D14 -1.22929 0.00033 0.05620 0.17299 0.22955 -0.99974 D15 1.84154 0.00051 0.05424 0.20707 0.26188 2.10342 D16 3.10058 -0.00004 0.00256 0.03083 0.03282 3.13340 D17 0.01703 0.00016 -0.00036 -0.01065 -0.01106 0.00597 D18 -1.09212 0.00064 0.00563 0.03434 0.03982 -1.05230 D19 2.10752 0.00084 0.00270 -0.00714 -0.00407 2.10345 D20 1.17432 0.00006 0.00145 0.02310 0.02463 1.19895 D21 -1.90922 0.00027 -0.00147 -0.01837 -0.01925 -1.92848 D22 -1.15609 -0.00013 -0.02615 -0.19962 -0.22564 -1.38173 D23 2.03574 -0.00011 -0.02394 -0.21100 -0.23481 1.80094 D24 0.58846 -0.00003 -0.02544 -0.19518 -0.22073 0.36773 D25 -2.50289 -0.00001 -0.02323 -0.20656 -0.22990 -2.73279 D26 2.88408 0.00006 -0.02484 -0.18119 -0.20606 2.67802 D27 -0.20727 0.00008 -0.02263 -0.19258 -0.21523 -0.42249 D28 0.01712 0.00017 -0.00036 -0.01068 -0.01110 0.00602 D29 -3.09976 0.00011 -0.00099 -0.02481 -0.02587 -3.12563 D30 -2.07626 0.00005 -0.00182 -0.00294 -0.00476 -2.08103 D31 1.09004 -0.00001 -0.00245 -0.01707 -0.01953 1.07051 D32 1.98554 -0.00004 -0.00182 -0.01426 -0.01617 1.96937 D33 -1.13134 -0.00009 -0.00246 -0.02840 -0.03094 -1.16227 D34 3.03419 0.00013 -0.00326 -0.00068 -0.00395 3.03024 D35 -0.15799 0.00014 -0.00556 0.01077 0.00522 -0.15277 D36 3.09932 0.00004 -0.00246 -0.20909 -0.21155 2.88777 D37 -1.10315 0.00002 -0.00279 -0.21502 -0.21780 -1.32095 D38 1.00682 0.00004 -0.00276 -0.21578 -0.21855 0.78828 D39 -0.04358 0.00020 0.00233 -0.06761 -0.06561 -0.10920 D40 -3.11784 -0.00006 0.00393 -0.10171 -0.09745 3.06790 D41 2.85996 -0.00010 -0.02521 0.00597 -0.01924 2.84072 D42 -1.36613 0.00032 -0.02626 0.01069 -0.01557 -1.38170 D43 0.79005 -0.00018 -0.02613 0.00868 -0.01745 0.77260 D44 -0.01777 -0.00018 0.00037 0.01106 0.01152 -0.00625 D45 3.09806 -0.00013 0.00106 0.02568 0.02688 3.12494 D46 -3.10020 0.00005 -0.00255 -0.03002 -0.03290 -3.13310 D47 0.01563 0.00010 -0.00186 -0.01539 -0.01754 -0.00191 Item Value Threshold Converged? Maximum Force 0.003682 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.843447 0.001800 NO RMS Displacement 0.234648 0.001200 NO Predicted change in Energy=-4.017572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867244 -0.507047 0.232314 2 6 0 -0.284566 -1.300096 -0.522573 3 6 0 -1.467886 -0.510435 -1.065966 4 8 0 -2.350230 -0.209263 -0.092487 5 6 0 0.755384 1.008583 0.342045 6 8 0 1.704602 1.656270 1.080300 7 6 0 -3.421821 0.657725 -0.498929 8 1 0 -4.168842 0.591757 0.293162 9 1 0 -3.047823 1.681464 -0.586552 10 1 0 -3.838049 0.338784 -1.456800 11 6 0 2.704979 0.979942 1.849554 12 1 0 3.471069 1.730132 2.052708 13 1 0 2.291438 0.621049 2.797765 14 1 0 3.158480 0.148997 1.302522 15 6 0 0.498874 -1.370590 1.437524 16 1 0 0.903881 -1.413704 2.443743 17 6 0 -0.461846 -2.037725 0.793908 18 1 0 -1.140425 -2.836503 1.076454 19 1 0 1.853800 -0.750121 -0.188314 20 1 0 0.098679 -1.894552 -1.357765 21 8 0 -1.613369 -0.231693 -2.235046 22 8 0 -0.083188 1.681747 -0.202649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589165 0.000000 3 C 2.671773 1.522855 0.000000 4 O 3.247509 2.375260 1.347923 0.000000 5 C 1.523709 2.675642 3.038559 3.364046 0.000000 6 O 2.469857 3.907184 4.400653 4.614900 1.365845 7 C 4.504164 3.698106 2.346059 1.437070 4.275439 8 H 5.154923 4.396832 3.218263 2.024279 4.942078 9 H 4.559372 4.065635 2.744169 2.074991 3.972336 10 H 5.070337 4.023176 2.547861 2.091724 4.978363 11 C 2.864241 4.445553 5.304176 5.544446 2.464615 12 H 3.885706 5.469840 6.256161 6.500049 3.289673 13 H 3.143640 4.620740 5.508284 5.530647 2.922363 14 H 2.612566 4.157572 5.239069 5.693882 2.726953 15 C 1.527722 2.112044 3.297799 3.436133 2.631793 16 H 2.390353 3.197553 4.331193 4.297951 3.210399 17 C 2.103530 1.519423 2.608421 2.773980 3.311468 18 H 3.188992 2.376957 3.179274 3.119686 4.349498 19 H 1.099684 2.233117 3.444027 4.239762 2.140289 20 H 2.245932 1.094441 2.110700 3.230834 3.427653 21 O 3.509577 2.416561 1.210624 2.265839 3.713580 22 O 2.425558 3.005709 2.732831 2.954240 1.205423 6 7 8 9 10 6 O 0.000000 7 C 5.456305 0.000000 8 H 6.020807 1.090780 0.000000 9 H 5.036325 1.093433 1.793890 0.000000 10 H 6.236475 1.092010 1.798829 1.784538 0.000000 11 C 1.431757 6.569390 7.058503 6.286612 7.358959 12 H 2.017781 7.427842 7.922129 7.033066 8.226524 13 H 2.089437 6.596277 6.928860 6.409820 7.466700 14 H 2.105948 6.841373 7.409756 6.665978 7.523383 15 C 3.277693 4.820349 5.191140 5.098135 5.487073 16 H 3.453241 5.626885 5.863394 5.863337 6.385245 17 C 4.291982 4.206938 4.572389 4.735538 4.702364 18 H 5.317819 4.460519 4.640886 5.178396 4.876166 19 H 2.724401 5.469067 6.189077 5.486084 5.932278 20 H 4.596899 4.432340 5.207594 4.825261 4.527188 21 O 5.056170 2.660012 3.687865 2.904370 2.424936 22 O 2.200636 3.504693 4.257520 2.989389 4.180362 11 12 13 14 15 11 C 0.000000 12 H 1.091307 0.000000 13 H 1.094955 1.782332 0.000000 14 H 1.093333 1.777774 1.791744 0.000000 15 C 3.249872 4.338994 3.005023 3.066084 0.000000 16 H 3.053941 4.077630 2.488145 2.971133 1.085525 17 C 4.499943 5.590093 4.320312 4.259953 1.335026 18 H 5.472666 6.563010 5.166746 5.238787 2.228581 19 H 2.805447 3.713407 3.314861 2.175591 2.205483 20 H 5.034125 6.011878 5.329622 4.540440 2.871992 21 O 6.066313 6.934342 6.426810 5.952299 4.387076 22 O 3.532413 4.209717 3.970694 3.888865 3.513648 16 17 18 19 20 16 H 0.000000 17 C 2.230822 0.000000 18 H 2.841307 1.085517 0.000000 19 H 2.875832 2.825756 3.862384 0.000000 20 H 3.915485 2.228089 2.889303 2.399539 0.000000 21 O 5.442864 3.709760 4.239663 4.059451 2.542801 22 O 4.190407 3.869234 4.813360 3.109036 3.762616 21 22 21 O 0.000000 22 O 3.183292 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.950423 0.657604 -0.505504 2 6 0 0.536641 1.181717 -0.703979 3 6 0 1.681022 0.195216 -0.513477 4 8 0 1.952900 -0.000507 0.792154 5 6 0 -1.164860 -0.814168 -0.174456 6 8 0 -2.442518 -1.218564 0.089340 7 6 0 2.923792 -1.026283 1.057337 8 1 0 3.224091 -0.884240 2.096300 9 1 0 2.460919 -2.007981 0.924629 10 1 0 3.780367 -0.933783 0.386362 11 6 0 -3.550316 -0.317886 0.196532 12 1 0 -4.441011 -0.940305 0.095497 13 1 0 -3.561732 0.171540 1.175949 14 1 0 -3.551903 0.434973 -0.596297 15 6 0 -1.031725 1.692902 0.614979 16 1 0 -1.838117 1.962360 1.289878 17 6 0 0.216000 2.132972 0.436612 18 1 0 0.816426 2.902341 0.911910 19 1 0 -1.576301 0.910165 -1.373718 20 1 0 0.687393 1.642632 -1.685117 21 8 0 2.294933 -0.310467 -1.426171 22 8 0 -0.300429 -1.654230 -0.164529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6023351 0.6755579 0.5728464 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 727.3345609921 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.86D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999086 0.039012 -0.017467 -0.000334 Ang= 4.90 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=206216512. 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) = -611.701353352 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0090 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 0.000806216 -0.000378853 -0.001569714 2 6 -0.002616965 0.001340235 0.001260826 3 6 0.001836040 0.000452922 -0.000495972 4 8 -0.000401447 0.000833168 -0.001744603 5 6 0.004979524 0.001113349 0.003724670 6 8 -0.001210459 -0.000959944 -0.000325520 7 6 -0.001379342 0.000119842 0.001455901 8 1 -0.000217446 0.000417865 0.000023347 9 1 0.000483384 -0.000161935 -0.000273608 10 1 0.000002143 -0.000358485 0.000365467 11 6 -0.001797146 0.000611612 -0.002376535 12 1 0.000003598 -0.000052511 0.000488898 13 1 -0.000001649 -0.000429020 -0.000000327 14 1 0.000551968 -0.000684699 0.000253754 15 6 0.000217667 0.001305938 0.001127718 16 1 0.000061631 -0.000392488 -0.000187701 17 6 -0.000859201 -0.001143174 -0.000912748 18 1 0.000382490 -0.000058376 -0.000077925 19 1 -0.000325118 0.000545494 -0.000416047 20 1 0.001119753 -0.000327247 0.000426134 21 8 0.000780819 -0.000967207 0.000520347 22 8 -0.002416461 -0.000826486 -0.001266363 ------------------------------------------------------------------- Cartesian Forces: Max 0.004979524 RMS 0.001214171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003684808 RMS 0.000864909 Search for a local minimum. Step number 38 out of a maximum of 117 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 37 38 DE= 1.70D-04 DEPred=-4.02D-04 R=-4.23D-01 Trust test=-4.23D-01 RLast= 8.86D-01 DXMaxT set to 3.83D-01 ITU= -1 0 -1 1 -1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00033 0.00107 0.00256 0.00491 0.01102 Eigenvalues --- 0.01177 0.01653 0.02060 0.02684 0.03390 Eigenvalues --- 0.03877 0.04277 0.04920 0.06013 0.06194 Eigenvalues --- 0.07355 0.07632 0.09296 0.09944 0.10160 Eigenvalues --- 0.10510 0.10603 0.11946 0.14027 0.15664 Eigenvalues --- 0.15952 0.16059 0.16104 0.16210 0.16505 Eigenvalues --- 0.16909 0.20806 0.21638 0.22820 0.24809 Eigenvalues --- 0.26000 0.27080 0.27445 0.29561 0.29916 Eigenvalues --- 0.31131 0.31554 0.32013 0.32423 0.33777 Eigenvalues --- 0.34086 0.34185 0.34225 0.34333 0.35476 Eigenvalues --- 0.37522 0.37916 0.37958 0.40287 0.47752 Eigenvalues --- 0.49040 0.51014 0.62844 1.01318 1.01886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 RFO step: Lambda=-1.83126724D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36047 0.63953 Iteration 1 RMS(Cart)= 0.20081884 RMS(Int)= 0.16430349 Iteration 2 RMS(Cart)= 0.10006275 RMS(Int)= 0.12657504 Iteration 3 RMS(Cart)= 0.06536664 RMS(Int)= 0.09341498 Iteration 4 RMS(Cart)= 0.06503514 RMS(Int)= 0.06004158 Iteration 5 RMS(Cart)= 0.06503929 RMS(Int)= 0.02692935 Iteration 6 RMS(Cart)= 0.05144898 RMS(Int)= 0.00376639 Iteration 7 RMS(Cart)= 0.00380512 RMS(Int)= 0.00081956 Iteration 8 RMS(Cart)= 0.00001423 RMS(Int)= 0.00081949 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00309 -0.00065 -0.00384 0.04304 0.03991 3.04300 R2 2.87939 -0.00119 0.00471 -0.05723 -0.05252 2.82688 R3 2.88698 0.00021 -0.00177 0.02488 0.02391 2.91088 R4 2.07810 -0.00025 0.00136 0.02061 0.02196 2.10007 R5 2.87778 -0.00063 -0.00393 0.02428 0.02035 2.89813 R6 2.87129 -0.00011 0.00297 -0.04585 -0.04376 2.82754 R7 2.06819 0.00024 -0.00074 0.01293 0.01220 2.08039 R8 2.54721 0.00105 0.00076 -0.00798 -0.00722 2.53999 R9 2.28775 -0.00082 0.00045 -0.01386 -0.01341 2.27434 R10 2.71567 0.00039 -0.00025 -0.00790 -0.00815 2.70752 R11 2.58107 -0.00348 -0.00822 -0.00095 -0.00917 2.57191 R12 2.27792 0.00179 0.00234 0.00352 0.00586 2.28378 R13 2.70563 -0.00149 -0.00213 -0.00744 -0.00956 2.69606 R14 2.06127 0.00014 -0.00015 0.00064 0.00048 2.06176 R15 2.06629 0.00004 -0.00077 -0.00408 -0.00485 2.06144 R16 2.06360 -0.00022 0.00087 0.01294 0.01381 2.07741 R17 2.06227 0.00006 0.00000 0.00430 0.00430 2.06657 R18 2.06916 0.00014 -0.00127 0.00230 0.00104 2.07020 R19 2.06610 0.00062 0.00173 0.00667 0.00840 2.07450 R20 2.05135 -0.00014 -0.00069 -0.00603 -0.00672 2.04462 R21 2.52283 0.00095 0.00175 -0.00683 -0.00587 2.51696 R22 2.05133 -0.00022 -0.00038 -0.00016 -0.00054 2.05079 A1 2.06848 -0.00030 -0.01392 0.12196 0.10757 2.17604 A2 1.48860 0.00023 0.00289 -0.01156 -0.01058 1.47802 A3 1.93716 0.00001 -0.00579 -0.03068 -0.03728 1.89988 A4 2.08029 -0.00047 0.04046 -0.01182 0.02431 2.10461 A5 1.88944 0.00031 -0.01931 -0.01066 -0.02832 1.86112 A6 1.97483 0.00019 -0.00205 -0.05829 -0.06086 1.91397 A7 2.06453 -0.00024 0.00545 -0.01760 -0.01327 2.05126 A8 1.48595 0.00033 -0.00097 -0.00669 -0.00684 1.47911 A9 1.96032 -0.00054 0.00370 -0.03510 -0.03179 1.92854 A10 2.06036 0.00063 -0.00822 0.07797 0.06964 2.13000 A11 1.85610 0.00021 0.00328 -0.01865 -0.01637 1.83973 A12 2.02458 -0.00049 -0.00381 -0.00116 -0.00595 2.01863 A13 1.94637 0.00055 0.00164 -0.00437 -0.00279 1.94358 A14 2.16199 -0.00144 -0.00023 0.01229 0.01200 2.17399 A15 2.17404 0.00089 -0.00166 -0.00846 -0.01016 2.16387 A16 2.00276 0.00368 0.00486 -0.03565 -0.03079 1.97197 A17 2.04833 -0.00047 0.01420 -0.04775 -0.03408 2.01425 A18 2.18220 -0.00221 -0.02242 0.08619 0.06310 2.24529 A19 2.05205 0.00269 0.00727 -0.04000 -0.03318 2.01887 A20 2.15554 -0.00366 -0.00560 -0.08876 -0.09435 2.06118 A21 1.84295 0.00081 0.00006 0.00231 0.00213 1.84509 A22 1.90971 -0.00067 0.00360 0.01823 0.02172 1.93143 A23 1.93489 -0.00044 -0.00150 -0.02238 -0.02397 1.91091 A24 1.92737 0.00012 0.00179 0.01798 0.01951 1.94688 A25 1.93721 -0.00007 -0.00308 -0.01881 -0.02213 1.91508 A26 1.91084 0.00025 -0.00074 0.00318 0.00246 1.91330 A27 1.83981 0.00037 0.00053 0.01106 0.01127 1.85108 A28 1.93501 -0.00017 0.00177 0.03657 0.03820 1.97321 A29 1.96060 0.00092 0.00131 -0.06356 -0.06220 1.89840 A30 1.90629 -0.00029 -0.00300 0.00858 0.00508 1.91137 A31 1.90119 -0.00015 0.00009 0.01456 0.01454 1.91573 A32 1.91859 -0.00066 -0.00083 -0.00512 -0.00577 1.91282 A33 2.29661 0.00037 0.00751 0.00129 0.00843 2.30505 A34 1.64653 -0.00034 -0.00145 -0.01605 -0.01626 1.63026 A35 2.33994 -0.00004 -0.00709 0.01540 0.00793 2.34787 A36 1.66207 -0.00022 -0.00062 0.03411 0.03282 1.69489 A37 2.28589 0.00019 0.00143 -0.04835 -0.04698 2.23891 A38 2.33517 0.00003 -0.00098 0.01384 0.01251 2.34768 D1 -0.03071 0.00110 -0.06027 0.05995 -0.00115 -0.03186 D2 -2.11379 0.00024 -0.05131 -0.02260 -0.07465 -2.18843 D3 2.14227 0.00069 -0.04716 -0.01481 -0.06265 2.07962 D4 2.07783 0.00062 -0.01517 0.06731 0.05191 2.12974 D5 -0.00525 -0.00025 -0.00622 -0.01525 -0.02158 -0.02684 D6 -2.03238 0.00021 -0.00206 -0.00746 -0.00958 -2.04197 D7 -2.23296 0.00091 -0.01671 -0.00194 -0.01834 -2.25131 D8 1.96714 0.00005 -0.00776 -0.08450 -0.09184 1.87531 D9 -0.05999 0.00051 -0.00360 -0.07671 -0.07984 -0.13983 D10 3.05847 -0.00031 -0.11117 0.19214 0.08335 -3.14137 D11 -0.12156 0.00030 -0.13184 0.14186 0.01133 -0.11022 D12 1.28988 -0.00009 -0.13211 0.13256 -0.00064 1.28924 D13 -1.89015 0.00051 -0.15279 0.08228 -0.07265 -1.96280 D14 -0.99974 -0.00026 -0.14680 0.24041 0.09390 -0.90583 D15 2.10342 0.00035 -0.16748 0.19013 0.02189 2.12532 D16 3.13340 -0.00002 -0.02099 0.06107 0.04009 -3.10969 D17 0.00597 0.00028 0.00707 0.01725 0.02410 0.03008 D18 -1.05230 -0.00034 -0.02546 0.19391 0.16793 -0.88437 D19 2.10345 -0.00004 0.00260 0.15010 0.15193 2.25539 D20 1.19895 -0.00014 -0.01575 0.10378 0.08706 1.28601 D21 -1.92848 0.00016 0.01231 0.05997 0.07106 -1.85742 D22 -1.38173 -0.00012 0.14430 -0.18237 -0.03814 -1.41987 D23 1.80094 -0.00010 0.15017 -0.16799 -0.01782 1.78311 D24 0.36773 0.00056 0.14116 -0.15219 -0.01097 0.35676 D25 -2.73279 0.00058 0.14703 -0.13781 0.00935 -2.72344 D26 2.67802 0.00062 0.13178 -0.10344 0.02825 2.70627 D27 -0.42249 0.00063 0.13764 -0.08906 0.04856 -0.37393 D28 0.00602 0.00028 0.00710 0.01754 0.02513 0.03114 D29 -3.12563 0.00026 0.01655 0.05554 0.07102 -3.05461 D30 -2.08103 0.00024 0.00305 0.02563 0.02928 -2.05174 D31 1.07051 0.00022 0.01249 0.06363 0.07517 1.14569 D32 1.96937 -0.00021 0.01034 -0.02513 -0.01419 1.95518 D33 -1.16227 -0.00023 0.01979 0.01287 0.03170 -1.13058 D34 3.03024 0.00048 0.00252 -0.02051 -0.01810 3.01214 D35 -0.15277 0.00039 -0.00334 -0.03443 -0.03766 -0.19043 D36 2.88777 0.00063 0.13529 0.98713 1.12241 -2.27300 D37 -1.32095 0.00088 0.13929 1.01895 1.15846 -0.16249 D38 0.78828 0.00047 0.13977 1.02055 1.16011 1.94838 D39 -0.10920 0.00074 0.04196 0.28277 0.32661 0.21742 D40 3.06790 0.00029 0.06232 0.32633 0.38677 -2.82852 D41 2.84072 0.00067 0.01230 -0.35607 -0.34408 2.49664 D42 -1.38170 0.00045 0.00996 -0.32061 -0.31011 -1.69181 D43 0.77260 0.00013 0.01116 -0.34636 -0.33544 0.43716 D44 -0.00625 -0.00029 -0.00737 -0.01826 -0.02623 -0.03248 D45 3.12494 -0.00027 -0.01719 -0.05858 -0.07730 3.04764 D46 -3.13310 0.00002 0.02104 -0.06367 -0.04287 3.10721 D47 -0.00191 0.00004 0.01122 -0.10399 -0.09395 -0.09586 Item Value Threshold Converged? Maximum Force 0.003685 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 1.937095 0.001800 NO RMS Displacement 0.400515 0.001200 NO Predicted change in Energy=-1.075727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771500 -0.340296 0.434083 2 6 0 -0.258056 -1.192080 -0.464526 3 6 0 -1.446458 -0.444567 -1.081714 4 8 0 -2.442789 -0.290275 -0.192820 5 6 0 0.672406 1.132472 0.676787 6 8 0 1.646003 1.660797 1.467536 7 6 0 -3.499266 0.548009 -0.676481 8 1 0 -3.680468 1.279783 0.112209 9 1 0 -3.210774 1.029963 -1.611618 10 1 0 -4.403267 -0.056737 -0.836357 11 6 0 2.787379 0.855217 1.756952 12 1 0 3.643070 1.536082 1.768797 13 1 0 2.715877 0.340554 2.721390 14 1 0 2.911496 0.117004 0.953987 15 6 0 0.408941 -1.343854 1.545015 16 1 0 0.717036 -1.423107 2.579158 17 6 0 -0.404029 -2.044668 0.756377 18 1 0 -0.966420 -2.965851 0.869797 19 1 0 1.805789 -0.535024 0.077248 20 1 0 0.265827 -1.659472 -1.312500 21 8 0 -1.511967 -0.098099 -2.232432 22 8 0 -0.091443 1.928871 0.184029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.610285 0.000000 3 C 2.688466 1.533622 0.000000 4 O 3.275235 2.379104 1.344103 0.000000 5 C 1.495918 2.751707 3.173162 3.533393 0.000000 6 O 2.416021 3.936650 4.527090 4.825110 1.360994 7 C 4.501320 3.684871 2.315910 1.432756 4.424452 8 H 4.748503 4.260943 3.064251 2.022368 4.391806 9 H 4.681987 3.869346 2.359628 2.084662 4.508480 10 H 5.335976 4.313935 2.992212 2.076573 5.428285 11 C 2.691283 4.289646 5.260498 5.698107 2.390970 12 H 3.680784 5.258268 6.160493 6.649903 3.190648 13 H 3.078300 4.619881 5.692543 5.958389 2.997217 14 H 2.249223 3.711056 4.842644 5.490847 2.474174 15 C 1.540373 2.122776 3.339301 3.501781 2.637314 16 H 2.403496 3.204401 4.363511 4.353351 3.186219 17 C 2.095381 1.496268 2.650577 2.852265 3.355482 18 H 3.178640 2.329907 3.224238 3.235356 4.418060 19 H 1.111307 2.232643 3.453764 4.264183 2.103461 20 H 2.246438 1.100894 2.112150 3.234963 3.452176 21 O 3.518974 2.427875 1.203530 2.250195 3.840487 22 O 2.440556 3.191977 3.011872 3.255065 1.208523 6 7 8 9 10 6 O 0.000000 7 C 5.684092 0.000000 8 H 5.509390 1.091035 0.000000 9 H 5.785103 1.090866 1.804052 0.000000 10 H 6.697128 1.099316 1.791229 1.789969 0.000000 11 C 1.426696 6.748176 6.687188 6.881543 7.698201 12 H 2.023509 7.613714 7.512935 7.658886 8.606245 13 H 2.111829 7.086364 6.971600 7.373970 7.968539 14 H 2.061189 6.628880 6.746453 6.700597 7.532680 15 C 3.250270 4.877323 5.065538 5.357395 5.521318 16 H 3.407220 5.679937 5.720969 6.245626 6.304777 17 C 4.294048 4.284337 4.711897 4.789423 4.741580 18 H 5.346768 4.599293 5.095626 5.211629 4.815166 19 H 2.603855 5.466688 5.778734 5.519724 6.294109 20 H 4.545072 4.410603 5.122720 4.405596 4.959426 21 O 5.172645 2.605340 3.478260 2.131637 3.210973 22 O 2.176689 3.776309 3.647954 3.709799 4.855476 11 12 13 14 15 11 C 0.000000 12 H 1.093584 0.000000 13 H 1.095504 1.787850 0.000000 14 H 1.097778 1.792456 1.792192 0.000000 15 C 3.246197 4.336324 3.089181 2.957397 0.000000 16 H 3.186394 4.239713 2.669475 3.135088 1.081968 17 C 4.426687 5.497797 4.391397 3.962900 1.331919 18 H 5.429421 6.505614 5.283940 4.954727 2.231236 19 H 2.391170 3.244445 2.930253 1.554477 2.181680 20 H 4.701428 5.577789 5.125926 3.910549 2.878453 21 O 5.942085 6.727168 6.527437 5.455874 4.417115 22 O 3.451730 4.075827 4.103900 3.590730 3.579580 16 17 18 19 20 16 H 0.000000 17 C 2.228374 0.000000 18 H 2.852367 1.085232 0.000000 19 H 2.869430 2.761075 3.771233 0.000000 20 H 3.924851 2.208469 2.826213 2.359506 0.000000 21 O 5.465848 3.734921 4.259748 4.066083 2.538644 22 O 4.198337 4.026698 5.019379 3.111538 3.904286 21 22 21 O 0.000000 22 O 3.459158 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.952159 0.555850 -0.346022 2 6 0 0.511908 1.140041 -0.675031 3 6 0 1.701996 0.180573 -0.552116 4 8 0 2.102841 0.058900 0.725042 5 6 0 -1.237066 -0.863101 0.032365 6 8 0 -2.545487 -1.152615 0.270104 7 6 0 3.099621 -0.954523 0.904470 8 1 0 2.749307 -1.569933 1.734475 9 1 0 3.219858 -1.541833 -0.006902 10 1 0 4.057208 -0.484189 1.169627 11 6 0 -3.527166 -0.192286 -0.116595 12 1 0 -4.384956 -0.765661 -0.479037 13 1 0 -3.842323 0.455343 0.708864 14 1 0 -3.119822 0.421004 -0.930882 15 6 0 -1.003916 1.674557 0.711600 16 1 0 -1.753588 1.946923 1.442670 17 6 0 0.195128 2.151247 0.381345 18 1 0 0.781840 3.012022 0.685590 19 1 0 -1.635197 0.804185 -1.186732 20 1 0 0.550996 1.523998 -1.706058 21 8 0 2.253567 -0.345854 -1.483313 22 8 0 -0.480095 -1.804932 0.054204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6193191 0.6517858 0.5519388 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 722.9300789454 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.82D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.010232 -0.004555 0.003269 Ang= 1.34 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=206216512. 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) = -611.684494907 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0088 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 0.000071189 -0.022088423 -0.006364001 2 6 0.010434232 0.018206915 -0.011209298 3 6 0.004525808 -0.014659509 0.014259959 4 8 0.001706517 0.004106724 -0.002149521 5 6 0.000391304 0.023766102 -0.008233629 6 8 0.004886800 -0.008218960 0.006574571 7 6 -0.012399795 0.002840975 0.005342697 8 1 -0.002120427 0.001654478 -0.000810630 9 1 -0.000831814 0.000254530 0.002659775 10 1 0.003126026 0.000630829 0.000830969 11 6 0.009913971 0.003128083 -0.001676993 12 1 0.000018818 -0.001248287 0.001667764 13 1 -0.002522233 0.000913874 0.000459295 14 1 0.013154906 0.006169000 0.011933153 15 6 -0.000851943 0.008267729 -0.004767781 16 1 0.002349143 -0.001079195 0.001279063 17 6 -0.010703050 -0.010748656 0.001733518 18 1 -0.000670285 0.000112972 0.003447738 19 1 -0.015854657 -0.001756446 -0.004939751 20 1 -0.001375761 0.000459624 0.002645609 21 8 0.009163197 0.001274692 -0.011300410 22 8 -0.012411945 -0.011987052 -0.001382095 ------------------------------------------------------------------- Cartesian Forces: Max 0.023766102 RMS 0.007943501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084066766 RMS 0.012169067 Search for a local minimum. Step number 39 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 35 39 37 DE= 1.70D-02 DEPred=-1.08D-03 R=-1.58D+01 Trust test=-1.58D+01 RLast= 2.00D+00 DXMaxT set to 1.91D-01 ITU= -1 -1 0 -1 1 -1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94498. Iteration 1 RMS(Cart)= 0.28180372 RMS(Int)= 0.12579294 Iteration 2 RMS(Cart)= 0.12892920 RMS(Int)= 0.08386567 Iteration 3 RMS(Cart)= 0.06560064 RMS(Int)= 0.05115108 Iteration 4 RMS(Cart)= 0.06513448 RMS(Int)= 0.01830114 Iteration 5 RMS(Cart)= 0.03423799 RMS(Int)= 0.00162875 Iteration 6 RMS(Cart)= 0.00172056 RMS(Int)= 0.00004543 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00004537 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04300 -0.01102 -0.04339 0.00000 -0.04335 2.99965 R2 2.82688 0.01295 0.05659 0.00000 0.05659 2.88347 R3 2.91088 -0.00394 -0.02520 0.00000 -0.02520 2.88568 R4 2.10007 -0.01286 -0.01875 0.00000 -0.01875 2.08132 R5 2.89813 -0.00791 -0.02504 0.00000 -0.02504 2.87308 R6 2.82754 0.00880 0.04573 0.00000 0.04573 2.87327 R7 2.08039 -0.00289 -0.01261 0.00000 -0.01261 2.06778 R8 2.53999 0.01277 0.00795 0.00000 0.00795 2.54793 R9 2.27434 0.01067 0.01334 0.00000 0.01334 2.28768 R10 2.70752 0.00946 0.00734 0.00000 0.00734 2.71485 R11 2.57191 0.02951 -0.00348 0.00000 -0.00348 2.56842 R12 2.28378 0.00051 -0.00208 0.00000 -0.00208 2.28170 R13 2.69606 0.01390 0.00589 0.00000 0.00589 2.70196 R14 2.06176 0.00088 -0.00068 0.00000 -0.00068 2.06108 R15 2.06144 -0.00239 0.00345 0.00000 0.00345 2.06488 R16 2.07741 -0.00304 -0.01177 0.00000 -0.01177 2.06564 R17 2.06657 -0.00074 -0.00407 0.00000 -0.00407 2.06251 R18 2.07020 0.00014 -0.00285 0.00000 -0.00285 2.06735 R19 2.07450 -0.01139 -0.00538 0.00000 -0.00538 2.06912 R20 2.04462 0.00197 0.00533 0.00000 0.00533 2.04995 R21 2.51696 0.00508 0.00813 0.00000 0.00809 2.52506 R22 2.05079 0.00061 -0.00005 0.00000 -0.00005 2.05074 A1 2.17604 -0.00985 -0.12221 0.00000 -0.12226 2.05378 A2 1.47802 0.00386 0.01427 0.00000 0.01425 1.49227 A3 1.89988 -0.00239 0.02667 0.00000 0.02684 1.92673 A4 2.10461 -0.00100 0.03681 0.00000 0.03690 2.14150 A5 1.86112 0.00799 -0.00178 0.00000 -0.00156 1.85955 A6 1.91397 0.00026 0.05447 0.00000 0.05455 1.96852 A7 2.05126 -0.00268 0.02059 0.00000 0.02065 2.07191 A8 1.47911 0.00206 0.00503 0.00000 0.00504 1.48415 A9 1.92854 0.00062 0.03550 0.00000 0.03552 1.96406 A10 2.13000 -0.00285 -0.07795 0.00000 -0.07799 2.05202 A11 1.83973 0.00230 0.02032 0.00000 0.02046 1.86019 A12 2.01863 0.00030 -0.00001 0.00000 0.00004 2.01867 A13 1.94358 -0.00328 0.00505 0.00000 0.00506 1.94864 A14 2.17399 -0.00939 -0.01168 0.00000 -0.01168 2.16231 A15 2.16387 0.01279 0.00716 0.00000 0.00716 2.17103 A16 1.97197 0.03236 0.03628 0.00000 0.03628 2.00825 A17 2.01425 0.04395 0.05319 0.00000 0.05320 2.06745 A18 2.24529 -0.03856 -0.09275 0.00000 -0.09274 2.15255 A19 2.01887 -0.00423 0.04209 0.00000 0.04210 2.06097 A20 2.06118 0.08407 0.08089 0.00000 0.08089 2.14208 A21 1.84509 0.00415 -0.00193 0.00000 -0.00192 1.84317 A22 1.93143 0.00090 -0.01521 0.00000 -0.01521 1.91623 A23 1.91091 -0.00275 0.02043 0.00000 0.02044 1.93135 A24 1.94688 -0.00194 -0.01580 0.00000 -0.01579 1.93109 A25 1.91508 -0.00080 0.01636 0.00000 0.01637 1.93145 A26 1.91330 0.00047 -0.00341 0.00000 -0.00341 1.90989 A27 1.85108 -0.00205 -0.00986 0.00000 -0.00984 1.84124 A28 1.97321 -0.00823 -0.03348 0.00000 -0.03348 1.93973 A29 1.89840 0.02349 0.06072 0.00000 0.06072 1.95912 A30 1.91137 -0.00202 -0.00923 0.00000 -0.00921 1.90216 A31 1.91573 -0.00804 -0.01361 0.00000 -0.01360 1.90213 A32 1.91282 -0.00320 0.00423 0.00000 0.00423 1.91705 A33 2.30505 -0.00087 0.00313 0.00000 0.00318 2.30822 A34 1.63026 0.00106 0.01323 0.00000 0.01325 1.64351 A35 2.34787 -0.00019 -0.01798 0.00000 -0.01795 2.32993 A36 1.69489 -0.00695 -0.03193 0.00000 -0.03193 1.66296 A37 2.23891 0.00657 0.04651 0.00000 0.04652 2.28543 A38 2.34768 0.00045 -0.01327 0.00000 -0.01325 2.33443 D1 -0.03186 -0.00071 -0.08796 0.00000 -0.08792 -0.11978 D2 -2.18843 0.00204 -0.00529 0.00000 -0.00526 -2.19369 D3 2.07962 0.00091 -0.01049 0.00000 -0.01048 2.06914 D4 2.12974 -0.00248 -0.07147 0.00000 -0.07146 2.05828 D5 -0.02684 0.00027 0.01121 0.00000 0.01121 -0.01563 D6 -2.04197 -0.00086 0.00601 0.00000 0.00599 -2.03598 D7 -2.25131 -0.00098 -0.00735 0.00000 -0.00733 -2.25864 D8 1.87531 0.00177 0.07532 0.00000 0.07533 1.95064 D9 -0.13983 0.00064 0.07012 0.00000 0.07011 -0.06972 D10 -3.14137 -0.00972 -0.24302 0.00000 -0.24294 2.89887 D11 -0.11022 0.00413 -0.20552 0.00000 -0.20540 -0.31562 D12 1.28924 -0.00644 -0.19460 0.00000 -0.19467 1.09457 D13 -1.96280 0.00741 -0.15711 0.00000 -0.15713 -2.11993 D14 -0.90583 -0.01356 -0.30566 0.00000 -0.30574 -1.21157 D15 2.12532 0.00030 -0.26816 0.00000 -0.26820 1.85712 D16 -3.10969 0.00141 -0.06891 0.00000 -0.06886 3.10464 D17 0.03008 -0.00027 -0.01232 0.00000 -0.01231 0.01776 D18 -0.88437 -0.00825 -0.19631 0.00000 -0.19622 -1.08060 D19 2.25539 -0.00992 -0.13973 0.00000 -0.13967 2.11571 D20 1.28601 0.00261 -0.10554 0.00000 -0.10555 1.18046 D21 -1.85742 0.00094 -0.04896 0.00000 -0.04900 -1.90642 D22 -1.41987 0.00249 0.24927 0.00000 0.24922 -1.17065 D23 1.78311 -0.00020 0.23873 0.00000 0.23869 2.02180 D24 0.35676 0.00138 0.21895 0.00000 0.21898 0.57575 D25 -2.72344 -0.00131 0.20841 0.00000 0.20845 -2.51499 D26 2.70627 0.00163 0.16803 0.00000 0.16804 2.87431 D27 -0.37393 -0.00106 0.15750 0.00000 0.15750 -0.21643 D28 0.03114 -0.00044 -0.01325 0.00000 -0.01326 0.01788 D29 -3.05461 -0.00146 -0.04266 0.00000 -0.04262 -3.09723 D30 -2.05174 0.00212 -0.02317 0.00000 -0.02319 -2.07494 D31 1.14569 0.00111 -0.05258 0.00000 -0.05255 1.09314 D32 1.95518 0.00126 0.02869 0.00000 0.02871 1.98388 D33 -1.13058 0.00024 -0.00072 0.00000 -0.00065 -1.13123 D34 3.01214 -0.00072 0.02084 0.00000 0.02084 3.03297 D35 -0.19043 0.00104 0.03065 0.00000 0.03065 -0.15978 D36 -2.27300 -0.00110 -0.86075 0.00000 -0.86075 -3.13375 D37 -0.16249 -0.00042 -0.88891 0.00000 -0.88891 -1.05140 D38 1.94838 -0.00106 -0.88976 0.00000 -0.88975 1.05864 D39 0.21742 0.00383 -0.24664 0.00000 -0.24671 -0.02929 D40 -2.82852 -0.00540 -0.27340 0.00000 -0.27333 -3.10185 D41 2.49664 0.00807 0.34333 0.00000 0.34335 2.83998 D42 -1.69181 -0.00052 0.30776 0.00000 0.30774 -1.38408 D43 0.43716 0.00669 0.33347 0.00000 0.33348 0.77065 D44 -0.03248 0.00052 0.01390 0.00000 0.01391 -0.01857 D45 3.04764 0.00194 0.04764 0.00000 0.04770 3.09533 D46 3.10721 -0.00122 0.07161 0.00000 0.07165 -3.10433 D47 -0.09586 0.00019 0.10535 0.00000 0.10543 0.00958 Item Value Threshold Converged? Maximum Force 0.084067 0.000450 NO RMS Force 0.012169 0.000300 NO Maximum Displacement 1.373640 0.001800 NO RMS Displacement 0.415523 0.001200 NO Predicted change in Energy=-1.873003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893276 -0.523832 0.159798 2 6 0 -0.259128 -1.320815 -0.586156 3 6 0 -1.486861 -0.558386 -1.058279 4 8 0 -2.215675 -0.098092 -0.021507 5 6 0 0.778080 0.996430 0.221460 6 8 0 1.580709 1.672211 1.085402 7 6 0 -3.316440 0.752092 -0.381273 8 1 0 -3.786761 1.037476 0.560493 9 1 0 -2.945653 1.633868 -0.909439 10 1 0 -4.024452 0.217001 -1.019429 11 6 0 2.500714 1.015253 1.960825 12 1 0 3.199529 1.789097 2.283388 13 1 0 1.988978 0.609535 2.838518 14 1 0 3.058336 0.220090 1.455209 15 6 0 0.578784 -1.424027 1.352517 16 1 0 1.019825 -1.506860 2.340135 17 6 0 -0.374075 -2.106283 0.710627 18 1 0 -1.005478 -2.947012 0.979281 19 1 0 1.870842 -0.746046 -0.296313 20 1 0 0.110567 -1.882650 -1.449281 21 8 0 -1.797004 -0.432081 -2.221628 22 8 0 0.062274 1.637753 -0.509430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587346 0.000000 3 C 2.673941 1.520370 0.000000 4 O 3.143199 2.375280 1.348309 0.000000 5 C 1.525866 2.664145 3.030700 3.196807 0.000000 6 O 2.480304 3.890670 4.356710 4.332638 1.359150 7 C 4.431980 3.699470 2.350117 1.436638 4.145851 8 H 4.949847 4.395513 3.233688 2.023994 4.577597 9 H 4.531700 4.006504 2.637462 2.078695 3.943531 10 H 5.111111 4.090265 2.653696 2.089691 5.021118 11 C 2.862925 4.422789 5.243290 5.235790 2.448104 12 H 3.895906 5.465177 6.216082 6.180490 3.277696 13 H 3.108155 4.528646 5.350750 5.134159 2.909460 14 H 2.630399 4.188930 5.251902 5.486085 2.706365 15 C 1.527035 2.114522 3.290617 3.384530 2.679108 16 H 2.395043 3.198987 4.328082 4.246227 3.288417 17 C 2.100891 1.520467 2.600636 2.821408 3.345680 18 H 3.185690 2.377425 3.176305 3.253076 4.393872 19 H 1.101387 2.225117 3.448185 4.146684 2.120953 20 H 2.246810 1.094220 2.111476 3.261071 3.395004 21 O 3.594053 2.414473 1.210588 2.264369 3.826275 22 O 2.410576 2.976964 2.743006 2.905215 1.207424 6 7 8 9 10 6 O 0.000000 7 C 5.194211 0.000000 8 H 5.430299 1.090674 0.000000 9 H 4.946595 1.092690 1.795507 0.000000 10 H 6.161637 1.093090 1.796060 1.784213 0.000000 11 C 1.429814 6.276461 6.441565 6.187407 7.217819 12 H 2.017279 7.115733 7.234746 6.926868 8.097283 13 H 2.090306 6.207644 6.223479 6.280686 7.155360 14 H 2.104470 6.655334 6.951546 6.605922 7.502648 15 C 3.265255 4.786888 5.073882 5.185443 5.432208 16 H 3.463443 5.595724 5.722241 6.012397 6.301040 17 C 4.270673 4.245005 4.642433 4.819372 4.660042 18 H 5.294983 4.568920 4.877199 5.321278 4.808329 19 H 2.800229 5.399957 5.993625 5.407267 6.017046 20 H 4.606839 4.452739 5.268348 4.690182 4.657433 21 O 5.174306 2.664180 3.722758 2.703586 2.613066 22 O 2.202344 3.495215 4.039818 3.034410 4.356600 11 12 13 14 15 11 C 0.000000 12 H 1.091433 0.000000 13 H 1.093995 1.779037 0.000000 14 H 1.094931 1.779775 1.791295 0.000000 15 C 3.164481 4.249588 2.886559 2.976885 0.000000 16 H 2.949230 3.951919 2.380498 2.814423 1.084789 17 C 4.423957 5.515271 4.181819 4.212821 1.336202 18 H 5.381111 6.466337 5.007250 5.174131 2.229052 19 H 2.931482 3.853209 3.417415 2.326240 2.201753 20 H 5.073408 6.079164 5.303266 4.641866 2.877435 21 O 6.169123 7.084784 6.404976 6.125259 4.404866 22 O 3.526422 4.202988 3.997271 3.853046 3.620514 16 17 18 19 20 16 H 0.000000 17 C 2.226558 0.000000 18 H 2.833340 1.085205 0.000000 19 H 2.872965 2.811375 3.839871 0.000000 20 H 3.915053 2.224880 2.876862 2.391604 0.000000 21 O 5.468031 3.664124 4.146953 4.154336 2.517836 22 O 4.350346 3.961912 4.937249 2.999806 3.644021 21 22 21 O 0.000000 22 O 3.266918 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.929973 0.693705 -0.536747 2 6 0 0.562056 1.220724 -0.662305 3 6 0 1.703692 0.245636 -0.422727 4 8 0 1.752691 -0.156599 0.863253 5 6 0 -1.137871 -0.804864 -0.338404 6 8 0 -2.363119 -1.242228 0.055004 7 6 0 2.715581 -1.185480 1.142852 8 1 0 2.619437 -1.395481 2.208791 9 1 0 2.487206 -2.076224 0.552606 10 1 0 3.726214 -0.842240 0.906946 11 6 0 -3.451424 -0.354561 0.323348 12 1 0 -4.347430 -0.977465 0.303647 13 1 0 -3.355228 0.099359 1.314070 14 1 0 -3.545017 0.428194 -0.436526 15 6 0 -1.063180 1.702821 0.601575 16 1 0 -1.897799 1.979966 1.236689 17 6 0 0.186702 2.157917 0.474619 18 1 0 0.755345 2.937963 0.970446 19 1 0 -1.512970 0.976033 -1.427509 20 1 0 0.757774 1.699874 -1.626373 21 8 0 2.501485 -0.081608 -1.272409 22 8 0 -0.291187 -1.630237 -0.582856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5413556 0.7000259 0.5871186 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 729.3159697270 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.80D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003668 -0.001428 -0.000244 Ang= 0.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998665 -0.047017 0.021229 -0.002716 Ang= -5.92 deg. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.701573616 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0090 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 0.001073052 0.000282821 -0.001419668 2 6 -0.000473072 -0.000087201 0.000908234 3 6 -0.000253395 -0.000272355 -0.000719768 4 8 0.000264608 0.000412763 0.000193927 5 6 0.000839927 -0.000042942 0.000354174 6 8 -0.000314434 -0.000127558 0.000103225 7 6 0.000125339 -0.000284630 -0.000228299 8 1 0.000079472 -0.000094526 -0.000030799 9 1 -0.000012885 0.000098539 0.000028524 10 1 -0.000031307 -0.000002046 -0.000089622 11 6 0.000068125 -0.000007814 -0.001003154 12 1 0.000052695 -0.000035735 0.000012506 13 1 -0.000405910 -0.000370670 0.000218214 14 1 -0.000031524 0.000044603 0.000304660 15 6 -0.000742550 0.000259464 -0.000010017 16 1 0.000040699 0.000270915 0.000168033 17 6 0.000378608 -0.000053821 -0.000103152 18 1 -0.000119293 -0.000034625 0.000004353 19 1 -0.000125828 -0.000038140 0.000096651 20 1 0.000222554 -0.000137316 0.000113361 21 8 0.000030321 0.000291438 0.000645514 22 8 -0.000665200 -0.000071166 0.000453105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419668 RMS 0.000389238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001656232 RMS 0.000336975 Search for a local minimum. Step number 40 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 35 37 40 ITU= 0 -1 -1 0 -1 1 -1 1 1 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00225 0.00295 0.00510 0.01096 Eigenvalues --- 0.01146 0.01627 0.02041 0.02455 0.03412 Eigenvalues --- 0.03927 0.04827 0.05183 0.05924 0.06128 Eigenvalues --- 0.07341 0.07496 0.09323 0.09916 0.10169 Eigenvalues --- 0.10520 0.10690 0.11864 0.14068 0.15898 Eigenvalues --- 0.15991 0.16022 0.16210 0.16296 0.16720 Eigenvalues --- 0.17269 0.20418 0.22602 0.23863 0.24863 Eigenvalues --- 0.26436 0.27084 0.27561 0.29852 0.30005 Eigenvalues --- 0.31257 0.32003 0.32315 0.32673 0.33779 Eigenvalues --- 0.34078 0.34187 0.34245 0.34340 0.35705 Eigenvalues --- 0.37583 0.37941 0.38180 0.40393 0.47535 Eigenvalues --- 0.49559 0.51237 0.67003 1.01241 1.02096 RFO step: Lambda=-2.56630308D-04 EMin= 7.01611669D-04 Quartic linear search produced a step of 0.05920. Iteration 1 RMS(Cart)= 0.12951439 RMS(Int)= 0.00599991 Iteration 2 RMS(Cart)= 0.00844126 RMS(Int)= 0.00005506 Iteration 3 RMS(Cart)= 0.00004120 RMS(Int)= 0.00004983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99965 -0.00030 0.00015 -0.00132 -0.00120 2.99845 R2 2.88347 -0.00056 -0.00020 -0.00394 -0.00413 2.87934 R3 2.88568 -0.00003 0.00009 0.00131 0.00139 2.88706 R4 2.08132 -0.00014 0.00006 -0.00020 -0.00013 2.08119 R5 2.87308 -0.00003 0.00009 0.00104 0.00113 2.87421 R6 2.87327 -0.00009 -0.00016 -0.00126 -0.00141 2.87186 R7 2.06778 0.00006 0.00004 0.00057 0.00061 2.06839 R8 2.54793 -0.00028 -0.00003 -0.00053 -0.00056 2.54737 R9 2.28768 -0.00060 -0.00005 -0.00005 -0.00010 2.28758 R10 2.71485 -0.00021 -0.00003 0.00025 0.00022 2.71508 R11 2.56842 -0.00085 0.00001 0.00365 0.00367 2.57209 R12 2.28170 0.00008 0.00001 -0.00101 -0.00100 2.28070 R13 2.70196 -0.00032 -0.00002 0.00114 0.00112 2.70308 R14 2.06108 -0.00009 0.00000 0.00006 0.00007 2.06114 R15 2.06488 0.00006 -0.00001 0.00061 0.00060 2.06548 R16 2.06564 0.00007 0.00004 -0.00083 -0.00079 2.06485 R17 2.06251 0.00001 0.00001 -0.00001 0.00000 2.06251 R18 2.06735 0.00050 0.00001 0.00087 0.00088 2.06823 R19 2.06912 -0.00019 0.00002 -0.00063 -0.00061 2.06851 R20 2.04995 0.00015 -0.00002 0.00049 0.00047 2.05042 R21 2.52506 -0.00010 -0.00003 -0.00054 -0.00053 2.52452 R22 2.05074 0.00010 0.00000 0.00012 0.00012 2.05086 A1 2.05378 0.00028 0.00042 0.01093 0.01113 2.06491 A2 1.49227 -0.00004 -0.00005 -0.00142 -0.00143 1.49084 A3 1.92673 0.00000 -0.00008 0.00457 0.00434 1.93106 A4 2.14150 -0.00077 -0.00012 -0.03334 -0.03334 2.10817 A5 1.85955 0.00030 0.00002 0.01493 0.01472 1.87428 A6 1.96852 0.00021 -0.00018 0.00368 0.00349 1.97201 A7 2.07191 -0.00016 -0.00007 -0.00005 -0.00013 2.07178 A8 1.48415 0.00011 -0.00002 0.00177 0.00173 1.48587 A9 1.96406 -0.00011 -0.00012 -0.00531 -0.00542 1.95864 A10 2.05202 -0.00001 0.00027 0.00518 0.00544 2.05746 A11 1.86019 0.00012 -0.00006 -0.00135 -0.00143 1.85875 A12 2.01867 0.00002 0.00000 -0.00006 -0.00003 2.01864 A13 1.94864 0.00006 -0.00002 -0.00022 -0.00024 1.94840 A14 2.16231 0.00032 0.00004 -0.00274 -0.00270 2.15961 A15 2.17103 -0.00037 -0.00002 0.00295 0.00293 2.17396 A16 2.00825 -0.00076 -0.00013 0.00039 0.00026 2.00851 A17 2.06745 -0.00115 -0.00018 -0.01554 -0.01574 2.05171 A18 2.15255 0.00051 0.00032 0.01556 0.01587 2.16842 A19 2.06097 0.00067 -0.00014 0.00065 0.00049 2.06145 A20 2.14208 -0.00166 -0.00028 -0.00067 -0.00095 2.14113 A21 1.84317 -0.00017 0.00001 -0.00048 -0.00048 1.84269 A22 1.91623 0.00008 0.00005 -0.00327 -0.00322 1.91301 A23 1.93135 0.00006 -0.00007 0.00168 0.00161 1.93296 A24 1.93109 0.00000 0.00005 -0.00111 -0.00106 1.93003 A25 1.93145 0.00004 -0.00006 0.00203 0.00198 1.93342 A26 1.90989 -0.00001 0.00001 0.00104 0.00105 1.91094 A27 1.84124 0.00016 0.00004 0.00159 0.00162 1.84286 A28 1.93973 -0.00035 0.00012 -0.00403 -0.00391 1.93582 A29 1.95912 0.00034 -0.00021 0.00484 0.00463 1.96375 A30 1.90216 0.00016 0.00003 -0.00088 -0.00085 1.90131 A31 1.90213 -0.00008 0.00005 -0.00027 -0.00023 1.90190 A32 1.91705 -0.00020 -0.00001 -0.00123 -0.00124 1.91581 A33 2.30822 -0.00021 -0.00001 -0.00410 -0.00417 2.30405 A34 1.64351 0.00003 -0.00004 0.00079 0.00069 1.64420 A35 2.32993 0.00017 0.00006 0.00429 0.00430 2.33423 A36 1.66296 -0.00010 0.00011 -0.00097 -0.00085 1.66211 A37 2.28543 0.00000 -0.00016 0.00112 0.00094 2.28638 A38 2.33443 0.00010 0.00005 -0.00001 0.00003 2.33446 D1 -0.11978 0.00073 0.00031 0.04796 0.04829 -0.07149 D2 -2.19369 0.00072 0.00002 0.04094 0.04101 -2.15268 D3 2.06914 0.00066 0.00004 0.04082 0.04089 2.11003 D4 2.05828 -0.00011 0.00025 0.01137 0.01161 2.06989 D5 -0.01563 -0.00013 -0.00004 0.00435 0.00433 -0.01130 D6 -2.03598 -0.00019 -0.00002 0.00423 0.00421 -2.03177 D7 -2.25864 0.00010 0.00003 0.01510 0.01512 -2.24352 D8 1.95064 0.00008 -0.00026 0.00809 0.00784 1.95848 D9 -0.06972 0.00003 -0.00024 0.00796 0.00772 -0.06200 D10 2.89887 -0.00051 0.00084 0.12536 0.12605 3.02492 D11 -0.31562 0.00010 0.00072 0.13632 0.13691 -0.17871 D12 1.09457 -0.00013 0.00067 0.14179 0.14248 1.23705 D13 -2.11993 0.00047 0.00054 0.15276 0.15335 -1.96658 D14 -1.21157 -0.00005 0.00105 0.15190 0.15304 -1.05853 D15 1.85712 0.00056 0.00092 0.16287 0.16391 2.02103 D16 3.10464 0.00009 0.00024 0.01271 0.01284 3.11748 D17 0.01776 0.00015 0.00004 -0.00495 -0.00492 0.01284 D18 -1.08060 0.00018 0.00068 0.01565 0.01633 -1.06427 D19 2.11571 0.00024 0.00048 -0.00201 -0.00143 2.11428 D20 1.18046 0.00008 0.00036 0.00808 0.00847 1.18893 D21 -1.90642 0.00014 0.00017 -0.00958 -0.00929 -1.91571 D22 -1.17065 0.00005 -0.00086 -0.08950 -0.09035 -1.26100 D23 2.02180 -0.00014 -0.00083 -0.08951 -0.09032 1.93148 D24 0.57575 0.00008 -0.00075 -0.08387 -0.08464 0.49111 D25 -2.51499 -0.00011 -0.00072 -0.08387 -0.08460 -2.59959 D26 2.87431 0.00021 -0.00058 -0.08077 -0.08135 2.79296 D27 -0.21643 0.00003 -0.00054 -0.08078 -0.08132 -0.29774 D28 0.01788 0.00015 0.00005 -0.00497 -0.00495 0.01293 D29 -3.09723 -0.00001 0.00015 -0.01003 -0.00990 -3.10713 D30 -2.07494 0.00027 0.00008 -0.00693 -0.00686 -2.08180 D31 1.09314 0.00011 0.00018 -0.01199 -0.01182 1.08132 D32 1.98388 0.00008 -0.00010 -0.01004 -0.01015 1.97373 D33 -1.13123 -0.00008 0.00001 -0.01510 -0.01511 -1.14633 D34 3.03297 0.00002 -0.00007 0.00283 0.00275 3.03573 D35 -0.15978 0.00023 -0.00011 0.00263 0.00253 -0.15725 D36 -3.13375 -0.00009 0.00297 -0.07543 -0.07246 3.07697 D37 -1.05140 -0.00015 0.00306 -0.07872 -0.07565 -1.12706 D38 1.05864 -0.00007 0.00307 -0.07848 -0.07541 0.98322 D39 -0.02929 0.00019 0.00085 -0.02510 -0.02429 -0.05358 D40 -3.10185 -0.00038 0.00095 -0.03616 -0.03518 -3.13703 D41 2.83998 0.00014 -0.00118 -0.02520 -0.02637 2.81361 D42 -1.38408 0.00024 -0.00106 -0.02741 -0.02847 -1.41254 D43 0.77065 -0.00004 -0.00115 -0.02846 -0.02961 0.74103 D44 -0.01857 -0.00015 -0.00005 0.00518 0.00515 -0.01342 D45 3.09533 0.00001 -0.00016 0.01049 0.01034 3.10567 D46 -3.10433 -0.00007 -0.00024 -0.01240 -0.01268 -3.11701 D47 0.00958 0.00010 -0.00036 -0.00709 -0.00749 0.00209 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.442858 0.001800 NO RMS Displacement 0.130230 0.001200 NO Predicted change in Energy=-1.548964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867001 -0.496066 0.226891 2 6 0 -0.263213 -1.293660 -0.550356 3 6 0 -1.471032 -0.529083 -1.069906 4 8 0 -2.290253 -0.153367 -0.067484 5 6 0 0.737857 1.018209 0.335939 6 8 0 1.636954 1.671862 1.121386 7 6 0 -3.384538 0.691172 -0.459361 8 1 0 -3.975859 0.842730 0.444528 9 1 0 -2.998017 1.644028 -0.829940 10 1 0 -3.983032 0.212812 -1.238401 11 6 0 2.637226 0.989291 1.882714 12 1 0 3.390590 1.742708 2.119422 13 1 0 2.219398 0.599303 2.816083 14 1 0 3.110090 0.177428 1.321073 15 6 0 0.518556 -1.397859 1.409867 16 1 0 0.927342 -1.471144 2.412278 17 6 0 -0.419776 -2.075880 0.743157 18 1 0 -1.066226 -2.909786 0.997139 19 1 0 1.858591 -0.711853 -0.200992 20 1 0 0.136918 -1.856827 -1.399332 21 8 0 -1.690120 -0.336086 -2.244705 22 8 0 -0.068070 1.676790 -0.275080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586711 0.000000 3 C 2.673794 1.520966 0.000000 4 O 3.189413 2.375358 1.348012 0.000000 5 C 1.523679 2.670655 3.041333 3.271818 0.000000 6 O 2.468372 3.898676 4.393802 4.490861 1.361090 7 C 4.467220 3.700068 2.350168 1.436757 4.211127 8 H 5.029218 4.397464 3.232575 2.023767 4.718231 9 H 4.542605 4.023348 2.666773 2.076751 3.963292 10 H 5.115898 4.071844 2.624680 2.090606 5.041231 11 C 2.842838 4.420886 5.282159 5.421161 2.449684 12 H 3.868111 5.449543 6.242453 6.375707 3.277607 13 H 3.119731 4.591250 5.476627 5.405407 2.919171 14 H 2.585010 4.128622 5.215613 5.585806 2.702756 15 C 1.527769 2.112935 3.295833 3.408921 2.653074 16 H 2.393812 3.197831 4.331892 4.270677 3.247148 17 C 2.101937 1.519722 2.604787 2.802120 3.328562 18 H 3.186957 2.377275 3.178725 3.198361 4.372762 19 H 1.101317 2.227691 3.445984 4.188394 2.130130 20 H 2.242609 1.094543 2.111144 3.250655 3.411470 21 O 3.559951 2.413262 1.210537 2.265797 3.793272 22 O 2.418188 2.989553 2.732385 2.886290 1.206893 6 7 8 9 10 6 O 0.000000 7 C 5.354988 0.000000 8 H 5.713953 1.090709 0.000000 9 H 5.029057 1.093006 1.795138 0.000000 10 H 6.267509 1.092669 1.796969 1.784790 0.000000 11 C 1.430408 6.468062 6.769250 6.288333 7.360169 12 H 2.018993 7.325177 7.607877 7.037243 8.245354 13 H 2.088450 6.491615 6.638127 6.450299 7.420132 14 H 2.107922 6.753819 7.170887 6.639785 7.540858 15 C 3.279821 4.805435 5.113892 5.161018 5.465518 16 H 3.471086 5.613754 5.767793 5.968645 6.346254 17 C 4.291709 4.229945 4.610117 4.791625 4.675625 18 H 5.321102 4.523589 4.780452 5.273259 4.822449 19 H 2.734941 5.433749 6.072415 5.434371 6.004647 20 H 4.588657 4.447077 5.253795 4.733710 4.613382 21 O 5.141192 2.667163 3.721046 2.762789 2.563471 22 O 2.203916 3.464731 4.060086 2.982203 4.289306 11 12 13 14 15 11 C 0.000000 12 H 1.091433 0.000000 13 H 1.094463 1.778877 0.000000 14 H 1.094606 1.779366 1.790632 0.000000 15 C 3.226582 4.314535 2.976401 3.034050 0.000000 16 H 3.042677 4.059828 2.473705 2.944980 1.085036 17 C 4.476508 5.567280 4.291720 4.227451 1.335920 18 H 5.450009 6.539758 5.139804 5.203599 2.228857 19 H 2.800356 3.708937 3.309388 2.161886 2.204805 20 H 5.012360 5.993719 5.304623 4.514261 2.871916 21 O 6.125205 7.012889 6.463038 6.001708 4.400172 22 O 3.528080 4.207174 3.993591 3.859597 3.554806 16 17 18 19 20 16 H 0.000000 17 C 2.228542 0.000000 18 H 2.836657 1.085267 0.000000 19 H 2.876270 2.818323 3.849804 0.000000 20 H 3.911764 2.224445 2.880860 2.389800 0.000000 21 O 5.461407 3.683474 4.186017 4.112337 2.522970 22 O 4.257021 3.904232 4.863284 3.069711 3.713814 21 22 21 O 0.000000 22 O 3.249945 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.946248 0.668605 -0.490455 2 6 0 0.537526 1.199732 -0.674775 3 6 0 1.690821 0.227053 -0.482054 4 8 0 1.862386 -0.089289 0.817034 5 6 0 -1.153882 -0.816646 -0.221172 6 8 0 -2.416090 -1.232901 0.072302 7 6 0 2.843377 -1.107727 1.071416 8 1 0 2.903748 -1.191606 2.157218 9 1 0 2.514241 -2.052267 0.630762 10 1 0 3.811504 -0.826618 0.649948 11 6 0 -3.517867 -0.329257 0.197129 12 1 0 -4.414090 -0.943136 0.091474 13 1 0 -3.525511 0.143519 1.184182 14 1 0 -3.519496 0.439835 -0.581752 15 6 0 -1.040446 1.689413 0.642310 16 1 0 -1.851633 1.960530 1.309974 17 6 0 0.204280 2.142699 0.469478 18 1 0 0.791932 2.921940 0.944086 19 1 0 -1.564938 0.934752 -1.361826 20 1 0 0.689654 1.672960 -1.649935 21 8 0 2.397636 -0.164730 -1.383341 22 8 0 -0.286530 -1.650972 -0.311670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5829991 0.6849144 0.5771926 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 728.3141007959 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.014934 -0.008841 -0.000865 Ang= 1.99 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=206216512. 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) = -611.701630903 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0090 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 0.001256579 -0.000382642 -0.001644195 2 6 -0.001197981 0.000137331 0.000900247 3 6 0.000015872 -0.000259130 0.000033853 4 8 -0.000299139 -0.000154458 -0.000546592 5 6 0.002112618 0.000100145 -0.000101242 6 8 -0.000371977 -0.000402672 -0.000015411 7 6 0.000408220 -0.000071298 0.000115149 8 1 0.000044189 0.000022230 -0.000060137 9 1 -0.000020631 -0.000008215 -0.000055949 10 1 -0.000074361 -0.000113306 -0.000063062 11 6 -0.000227619 0.000419679 -0.000441104 12 1 -0.000013369 0.000064331 0.000064319 13 1 -0.000328344 -0.000609158 0.000181887 14 1 0.000079677 0.000440735 0.000432759 15 6 -0.000315096 0.000484077 0.000221157 16 1 0.000215044 0.000186733 0.000152367 17 6 0.000091621 -0.000288300 -0.000151462 18 1 -0.000036067 0.000008319 -0.000010729 19 1 -0.000974837 -0.000006966 -0.000071549 20 1 0.000360091 -0.000108647 0.000192789 21 8 -0.000110301 0.000510785 0.000350836 22 8 -0.000614189 0.000030429 0.000516068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112618 RMS 0.000496708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179720 RMS 0.000345949 Search for a local minimum. Step number 41 out of a maximum of 117 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 38 37 40 41 DE= -5.73D-05 DEPred=-1.55D-04 R= 3.70D-01 Trust test= 3.70D-01 RLast= 4.51D-01 DXMaxT set to 1.91D-01 ITU= 0 0 -1 -1 0 -1 1 -1 1 1 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00113 0.00243 0.00254 0.00873 0.01094 Eigenvalues --- 0.01197 0.01601 0.02066 0.02591 0.03279 Eigenvalues --- 0.03896 0.04547 0.04974 0.05718 0.06263 Eigenvalues --- 0.07154 0.07510 0.09537 0.09920 0.10177 Eigenvalues --- 0.10528 0.10673 0.12077 0.14109 0.15893 Eigenvalues --- 0.16005 0.16029 0.16202 0.16335 0.16648 Eigenvalues --- 0.17292 0.20381 0.22455 0.23707 0.24790 Eigenvalues --- 0.26494 0.27250 0.27857 0.29823 0.30062 Eigenvalues --- 0.31671 0.32037 0.32421 0.33171 0.33775 Eigenvalues --- 0.34085 0.34172 0.34254 0.34339 0.35493 Eigenvalues --- 0.37551 0.37950 0.38062 0.40239 0.47788 Eigenvalues --- 0.49435 0.51298 0.63978 1.00841 1.01808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 RFO step: Lambda=-4.12246905D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59757 0.40243 Iteration 1 RMS(Cart)= 0.02333025 RMS(Int)= 0.00024811 Iteration 2 RMS(Cart)= 0.00033367 RMS(Int)= 0.00001694 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99845 0.00014 0.00048 0.00421 0.00470 3.00315 R2 2.87934 0.00004 0.00166 -0.00432 -0.00266 2.87668 R3 2.88706 -0.00007 -0.00056 0.00277 0.00222 2.88929 R4 2.08119 -0.00085 0.00005 -0.00127 -0.00122 2.07997 R5 2.87421 0.00007 -0.00045 0.00205 0.00159 2.87580 R6 2.87186 0.00002 0.00057 -0.00447 -0.00392 2.86794 R7 2.06839 0.00004 -0.00025 0.00106 0.00082 2.06920 R8 2.54737 -0.00058 0.00023 0.00032 0.00055 2.54792 R9 2.28758 -0.00024 0.00004 -0.00128 -0.00125 2.28634 R10 2.71508 -0.00036 -0.00009 0.00020 0.00010 2.71518 R11 2.57209 -0.00048 -0.00148 0.00195 0.00048 2.57256 R12 2.28070 0.00017 0.00040 -0.00026 0.00014 2.28084 R13 2.70308 -0.00037 -0.00045 -0.00023 -0.00068 2.70240 R14 2.06114 -0.00007 -0.00003 0.00015 0.00012 2.06126 R15 2.06548 0.00000 -0.00024 0.00019 -0.00005 2.06543 R16 2.06485 0.00014 0.00032 -0.00002 0.00030 2.06514 R17 2.06251 0.00005 0.00000 0.00009 0.00009 2.06260 R18 2.06823 0.00050 -0.00036 0.00093 0.00058 2.06881 R19 2.06851 -0.00051 0.00025 -0.00041 -0.00017 2.06834 R20 2.05042 0.00021 -0.00019 0.00019 0.00001 2.05043 R21 2.52452 0.00026 0.00021 -0.00093 -0.00072 2.52380 R22 2.05086 0.00001 -0.00005 0.00024 0.00020 2.05106 A1 2.06491 0.00019 -0.00448 0.00709 0.00268 2.06759 A2 1.49084 -0.00001 0.00058 -0.00328 -0.00273 1.48811 A3 1.93106 -0.00005 -0.00175 0.00102 -0.00067 1.93039 A4 2.10817 -0.00059 0.01342 -0.01982 -0.00645 2.10172 A5 1.87428 0.00026 -0.00593 0.01095 0.00511 1.87938 A6 1.97201 0.00016 -0.00140 0.00205 0.00065 1.97266 A7 2.07178 0.00022 0.00005 -0.00493 -0.00489 2.06689 A8 1.48587 0.00005 -0.00070 0.00149 0.00081 1.48669 A9 1.95864 -0.00036 0.00218 -0.00545 -0.00328 1.95535 A10 2.05746 -0.00002 -0.00219 0.01103 0.00886 2.06632 A11 1.85875 0.00008 0.00058 -0.00148 -0.00093 1.85782 A12 2.01864 0.00001 0.00001 -0.00092 -0.00092 2.01772 A13 1.94840 0.00042 0.00010 -0.00175 -0.00166 1.94674 A14 2.15961 0.00028 0.00109 0.00037 0.00145 2.16106 A15 2.17396 -0.00069 -0.00118 0.00161 0.00043 2.17439 A16 2.00851 -0.00055 -0.00011 -0.00008 -0.00019 2.00833 A17 2.05171 0.00101 0.00633 -0.00038 0.00594 2.05765 A18 2.16842 -0.00047 -0.00639 0.00530 -0.00110 2.16732 A19 2.06145 -0.00048 -0.00020 -0.00404 -0.00425 2.05720 A20 2.14113 0.00075 0.00038 0.00086 0.00124 2.14237 A21 1.84269 0.00003 0.00019 0.00104 0.00123 1.84393 A22 1.91301 0.00006 0.00129 -0.00120 0.00009 1.91310 A23 1.93296 -0.00009 -0.00065 -0.00101 -0.00165 1.93131 A24 1.93003 0.00000 0.00043 -0.00023 0.00019 1.93022 A25 1.93342 0.00000 -0.00080 0.00078 -0.00001 1.93341 A26 1.91094 0.00000 -0.00042 0.00058 0.00016 1.91110 A27 1.84286 -0.00002 -0.00065 -0.00047 -0.00112 1.84174 A28 1.93582 -0.00012 0.00157 0.00049 0.00207 1.93789 A29 1.96375 0.00039 -0.00186 -0.00096 -0.00283 1.96093 A30 1.90131 0.00020 0.00034 0.00168 0.00202 1.90333 A31 1.90190 -0.00016 0.00009 0.00025 0.00034 1.90224 A32 1.91581 -0.00028 0.00050 -0.00086 -0.00037 1.91544 A33 2.30405 -0.00028 0.00168 -0.00383 -0.00214 2.30191 A34 1.64420 0.00005 -0.00028 0.00093 0.00067 1.64487 A35 2.33423 0.00022 -0.00173 0.00342 0.00171 2.33593 A36 1.66211 -0.00009 0.00034 0.00099 0.00132 1.66343 A37 2.28638 0.00003 -0.00038 -0.00301 -0.00338 2.28300 A38 2.33446 0.00007 -0.00001 0.00201 0.00200 2.33646 D1 -0.07149 0.00050 -0.01943 0.04045 0.02100 -0.05049 D2 -2.15268 0.00046 -0.01650 0.02783 0.01131 -2.14137 D3 2.11003 0.00047 -0.01646 0.02877 0.01230 2.12234 D4 2.06989 -0.00014 -0.00467 0.01724 0.01256 2.08245 D5 -0.01130 -0.00018 -0.00174 0.00462 0.00287 -0.00843 D6 -2.03177 -0.00017 -0.00169 0.00555 0.00386 -2.02791 D7 -2.24352 0.00003 -0.00608 0.01828 0.01219 -2.23133 D8 1.95848 -0.00002 -0.00315 0.00566 0.00250 1.96098 D9 -0.06200 -0.00001 -0.00311 0.00659 0.00350 -0.05850 D10 3.02492 -0.00118 -0.05073 0.00725 -0.04343 2.98149 D11 -0.17871 0.00004 -0.05510 0.02414 -0.03092 -0.20963 D12 1.23705 -0.00090 -0.05734 0.02005 -0.03730 1.19975 D13 -1.96658 0.00032 -0.06171 0.03694 -0.02479 -1.99137 D14 -1.05853 -0.00087 -0.06159 0.02397 -0.03764 -1.09617 D15 2.02103 0.00035 -0.06596 0.04086 -0.02514 1.99589 D16 3.11748 0.00000 -0.00517 0.00854 0.00341 3.12089 D17 0.01284 0.00021 0.00198 -0.00526 -0.00327 0.00957 D18 -1.06427 0.00007 -0.00657 0.00980 0.00322 -1.06104 D19 2.11428 0.00027 0.00058 -0.00401 -0.00345 2.11083 D20 1.18893 0.00005 -0.00341 0.00867 0.00524 1.19417 D21 -1.91571 0.00025 0.00374 -0.00514 -0.00143 -1.91714 D22 -1.26100 -0.00031 0.03636 -0.06331 -0.02694 -1.28794 D23 1.93148 -0.00037 0.03635 -0.06813 -0.03177 1.89971 D24 0.49111 -0.00012 0.03406 -0.05730 -0.02325 0.46786 D25 -2.59959 -0.00019 0.03405 -0.06211 -0.02808 -2.62767 D26 2.79296 -0.00006 0.03274 -0.05043 -0.01769 2.77527 D27 -0.29774 -0.00012 0.03272 -0.05524 -0.02252 -0.32026 D28 0.01293 0.00021 0.00199 -0.00527 -0.00327 0.00966 D29 -3.10713 0.00016 0.00398 -0.00462 -0.00063 -3.10776 D30 -2.08180 -0.00007 0.00276 -0.00272 0.00004 -2.08176 D31 1.08132 -0.00011 0.00476 -0.00207 0.00268 1.08400 D32 1.97373 -0.00017 0.00409 -0.01072 -0.00663 1.96710 D33 -1.14633 -0.00021 0.00608 -0.01007 -0.00399 -1.15033 D34 3.03573 0.00000 -0.00111 0.00296 0.00185 3.03758 D35 -0.15725 0.00010 -0.00102 0.00778 0.00676 -0.15049 D36 3.07697 0.00006 0.02916 -0.01843 0.01073 3.08770 D37 -1.12706 0.00011 0.03045 -0.01874 0.01170 -1.11536 D38 0.98322 0.00009 0.03035 -0.01945 0.01090 0.99412 D39 -0.05358 0.00031 0.00977 -0.00421 0.00557 -0.04801 D40 -3.13703 -0.00084 0.01416 -0.02037 -0.00622 3.13994 D41 2.81361 0.00045 0.01061 0.00907 0.01968 2.83329 D42 -1.41254 0.00061 0.01146 0.01105 0.02251 -1.39004 D43 0.74103 0.00044 0.01192 0.00959 0.02151 0.76254 D44 -0.01342 -0.00022 -0.00207 0.00546 0.00339 -0.01003 D45 3.10567 -0.00017 -0.00416 0.00468 0.00051 3.10618 D46 -3.11701 0.00001 0.00510 -0.00848 -0.00337 -3.12037 D47 0.00209 0.00006 0.00301 -0.00926 -0.00625 -0.00416 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.091428 0.001800 NO RMS Displacement 0.023319 0.001200 NO Predicted change in Energy=-1.037198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876108 -0.500826 0.203389 2 6 0 -0.271253 -1.302367 -0.549372 3 6 0 -1.474621 -0.528701 -1.068265 4 8 0 -2.293779 -0.155782 -0.064360 5 6 0 0.752153 1.012450 0.312695 6 8 0 1.633363 1.667167 1.117721 7 6 0 -3.384960 0.694382 -0.452913 8 1 0 -3.971495 0.852864 0.452983 9 1 0 -2.994636 1.643443 -0.829124 10 1 0 -3.989538 0.215945 -1.227416 11 6 0 2.620316 0.987622 1.898222 12 1 0 3.354561 1.748900 2.167803 13 1 0 2.182099 0.574192 2.812310 14 1 0 3.121016 0.193137 1.336030 15 6 0 0.540618 -1.393390 1.398567 16 1 0 0.963259 -1.457904 2.395824 17 6 0 -0.413100 -2.069236 0.752570 18 1 0 -1.062022 -2.896721 1.021271 19 1 0 1.858961 -0.724670 -0.238625 20 1 0 0.117048 -1.876631 -1.396966 21 8 0 -1.688193 -0.323036 -2.241250 22 8 0 -0.045518 1.673884 -0.306175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589199 0.000000 3 C 2.672791 1.521810 0.000000 4 O 3.199833 2.374974 1.348300 0.000000 5 C 1.522274 2.673742 3.039856 3.283997 0.000000 6 O 2.471768 3.901909 4.388615 4.488084 1.361342 7 C 4.473920 3.700200 2.350316 1.436812 4.219363 8 H 5.039249 4.397900 3.233774 2.024782 4.728425 9 H 4.543857 4.021551 2.661925 2.076843 3.967409 10 H 5.122058 4.073163 2.627666 2.089612 5.048761 11 C 2.851351 4.426731 5.278996 5.413634 2.450418 12 H 3.881098 5.462582 6.243445 6.365069 3.279682 13 H 3.109300 4.565229 5.444892 5.370435 2.912884 14 H 2.608461 4.159178 5.236560 5.603823 2.707397 15 C 1.528945 2.112317 3.300627 3.421349 2.648005 16 H 2.393818 3.197248 4.336658 4.284428 3.238308 17 C 2.103228 1.517650 2.610654 2.804573 3.323868 18 H 3.188353 2.373647 3.184952 3.195084 4.367486 19 H 1.100673 2.228925 3.440854 4.195146 2.132266 20 H 2.242798 1.094976 2.111485 3.247960 3.416589 21 O 3.547325 2.414386 1.209878 2.265736 3.776433 22 O 2.416282 2.994690 2.733953 2.908750 1.206969 6 7 8 9 10 6 O 0.000000 7 C 5.347594 0.000000 8 H 5.702578 1.090774 0.000000 9 H 5.020871 1.092979 1.795290 0.000000 10 H 6.262805 1.092827 1.797145 1.784997 0.000000 11 C 1.430049 6.455786 6.749729 6.276640 7.352229 12 H 2.017889 7.307619 7.577241 7.021752 8.234880 13 H 2.089818 6.455097 6.596272 6.418873 7.384905 14 H 2.105596 6.766039 7.177654 6.647742 7.558554 15 C 3.261898 4.816319 5.128249 5.165557 5.477960 16 H 3.442187 5.626246 5.784987 5.973573 6.360805 17 C 4.275752 4.233524 4.614173 4.790623 4.683300 18 H 5.301272 4.523857 4.779892 5.269920 4.828626 19 H 2.758887 5.436757 6.079568 5.432683 6.005614 20 H 4.602322 4.445830 5.252488 4.732435 4.612122 21 O 5.126045 2.666891 3.722244 2.750988 2.571876 22 O 2.201401 3.483220 4.082118 2.995279 4.304597 11 12 13 14 15 11 C 0.000000 12 H 1.091482 0.000000 13 H 1.094767 1.780448 0.000000 14 H 1.094517 1.779548 1.790578 0.000000 15 C 3.200628 4.287655 2.926519 3.029758 0.000000 16 H 2.995671 4.006733 2.405919 2.916335 1.085040 17 C 4.456290 5.547641 4.238550 4.236594 1.335537 18 H 5.423724 6.511723 5.077340 5.210000 2.229532 19 H 2.842134 3.761152 3.331616 2.216910 2.205813 20 H 5.032749 6.027731 5.290461 4.558182 2.868438 21 O 6.116888 7.011565 6.428270 6.015967 4.400173 22 O 3.526613 4.205560 3.987048 3.862174 3.557790 16 17 18 19 20 16 H 0.000000 17 C 2.228986 0.000000 18 H 2.839253 1.085372 0.000000 19 H 2.877540 2.820033 3.851920 0.000000 20 H 3.908537 2.222309 2.877267 2.388101 0.000000 21 O 5.460823 3.692971 4.202379 4.093179 2.526928 22 O 4.257526 3.907302 4.866809 3.063440 3.717850 21 22 21 O 0.000000 22 O 3.229642 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.943597 0.666367 -0.513715 2 6 0 0.542747 1.206212 -0.671517 3 6 0 1.692905 0.229038 -0.476135 4 8 0 1.865561 -0.078479 0.825225 5 6 0 -1.151690 -0.816671 -0.240563 6 8 0 -2.406585 -1.235111 0.080998 7 6 0 2.844078 -1.097954 1.085235 8 1 0 2.898820 -1.183103 2.171301 9 1 0 2.517237 -2.041863 0.641598 10 1 0 3.814445 -0.816012 0.669101 11 6 0 -3.508662 -0.335412 0.225937 12 1 0 -4.403581 -0.956967 0.161729 13 1 0 -3.486342 0.159160 1.202367 14 1 0 -3.539478 0.416499 -0.568825 15 6 0 -1.058541 1.685914 0.619857 16 1 0 -1.881262 1.949890 1.276179 17 6 0 0.188143 2.140965 0.470304 18 1 0 0.768067 2.919352 0.955931 19 1 0 -1.547734 0.932029 -1.394581 20 1 0 0.704769 1.685520 -1.642591 21 8 0 2.392531 -0.176165 -1.376211 22 8 0 -0.286163 -1.652151 -0.338591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5799715 0.6855256 0.5782595 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 728.3099364417 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.80D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001344 0.000266 -0.001163 Ang= 0.21 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=206216512. 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) = -611.701743336 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0090 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 0.001044988 -0.001819710 -0.000559393 2 6 -0.000277161 0.001561999 -0.000419655 3 6 0.000306645 -0.000528607 0.001152940 4 8 -0.000169616 0.000023648 -0.000350401 5 6 0.000857091 0.001497220 0.000571677 6 8 -0.000236497 -0.000829136 -0.000112024 7 6 0.000450096 -0.000099271 -0.000117209 8 1 0.000133851 -0.000087383 -0.000057598 9 1 -0.000085655 0.000001523 -0.000081435 10 1 -0.000129785 0.000049389 -0.000037979 11 6 -0.000187605 0.000152500 -0.000793918 12 1 -0.000017904 -0.000088003 0.000163345 13 1 -0.000132945 -0.000213125 0.000016294 14 1 0.000222475 0.000109305 0.000347636 15 6 -0.000103216 0.001037104 0.000244067 16 1 0.000131318 -0.000232037 0.000018628 17 6 -0.000670845 -0.000801898 -0.000101731 18 1 0.000093299 0.000073061 0.000222208 19 1 -0.000327753 0.000307400 0.000007299 20 1 0.000258711 -0.000038712 0.000340506 21 8 -0.000306935 0.000262858 -0.000290808 22 8 -0.000852558 -0.000338126 -0.000162448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819710 RMS 0.000528974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999772 RMS 0.000283189 Search for a local minimum. Step number 42 out of a maximum of 117 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 38 37 40 41 42 DE= -1.12D-04 DEPred=-1.04D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 3.2182D-01 3.5843D-01 Trust test= 1.08D+00 RLast= 1.19D-01 DXMaxT set to 3.22D-01 ITU= 1 0 0 -1 -1 0 -1 1 -1 1 1 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00085 0.00251 0.00280 0.00817 0.01092 Eigenvalues --- 0.01233 0.01680 0.02087 0.02494 0.03449 Eigenvalues --- 0.03912 0.04442 0.05097 0.05397 0.06316 Eigenvalues --- 0.07253 0.07582 0.09793 0.09866 0.10224 Eigenvalues --- 0.10521 0.10679 0.12091 0.14436 0.15883 Eigenvalues --- 0.16007 0.16073 0.16195 0.16382 0.16707 Eigenvalues --- 0.17171 0.20385 0.22565 0.24144 0.25011 Eigenvalues --- 0.26824 0.27339 0.28526 0.29950 0.30978 Eigenvalues --- 0.31984 0.32013 0.32427 0.33725 0.33809 Eigenvalues --- 0.34033 0.34175 0.34264 0.34376 0.35354 Eigenvalues --- 0.37546 0.37865 0.37965 0.40358 0.47238 Eigenvalues --- 0.49539 0.51683 0.64231 1.00703 1.02741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 RFO step: Lambda=-1.88329592D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29037 -0.07359 -0.21678 Iteration 1 RMS(Cart)= 0.05227812 RMS(Int)= 0.00083420 Iteration 2 RMS(Cart)= 0.00122831 RMS(Int)= 0.00003258 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00003258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00315 -0.00050 0.00111 -0.00258 -0.00148 3.00167 R2 2.87668 0.00032 -0.00167 0.00033 -0.00134 2.87534 R3 2.88929 -0.00016 0.00095 0.00077 0.00172 2.89100 R4 2.07997 -0.00036 -0.00038 -0.00061 -0.00100 2.07897 R5 2.87580 -0.00042 0.00071 -0.00114 -0.00043 2.87537 R6 2.86794 0.00049 -0.00144 0.00024 -0.00120 2.86675 R7 2.06920 -0.00015 0.00037 0.00001 0.00038 2.06959 R8 2.54792 -0.00063 0.00004 -0.00137 -0.00134 2.54658 R9 2.28634 0.00038 -0.00038 0.00022 -0.00016 2.28618 R10 2.71518 -0.00028 0.00008 -0.00083 -0.00075 2.71443 R11 2.57256 -0.00087 0.00093 -0.00168 -0.00074 2.57182 R12 2.28084 0.00046 -0.00018 0.00029 0.00011 2.28095 R13 2.70240 -0.00021 0.00005 -0.00063 -0.00058 2.70182 R14 2.06126 -0.00013 0.00005 -0.00023 -0.00018 2.06109 R15 2.06543 0.00000 0.00011 -0.00005 0.00007 2.06550 R16 2.06514 0.00008 -0.00009 0.00031 0.00023 2.06537 R17 2.06260 -0.00003 0.00003 -0.00007 -0.00004 2.06256 R18 2.06881 0.00015 0.00036 0.00012 0.00048 2.06929 R19 2.06834 -0.00016 -0.00018 -0.00001 -0.00020 2.06814 R20 2.05043 0.00008 0.00010 0.00015 0.00026 2.05069 R21 2.52380 0.00045 -0.00033 0.00064 0.00032 2.52412 R22 2.05106 -0.00006 0.00008 -0.00027 -0.00018 2.05087 A1 2.06759 -0.00034 0.00319 0.00097 0.00397 2.07156 A2 1.48811 0.00029 -0.00110 -0.00014 -0.00124 1.48688 A3 1.93039 0.00006 0.00075 0.00222 0.00289 1.93328 A4 2.10172 -0.00042 -0.00910 -0.01037 -0.01939 2.08233 A5 1.87938 0.00023 0.00467 0.00386 0.00843 1.88781 A6 1.97266 0.00018 0.00095 0.00328 0.00423 1.97689 A7 2.06689 0.00021 -0.00145 0.00224 0.00074 2.06764 A8 1.48669 0.00005 0.00061 0.00133 0.00192 1.48861 A9 1.95535 -0.00025 -0.00213 -0.00506 -0.00719 1.94816 A10 2.06632 -0.00009 0.00375 0.00394 0.00769 2.07400 A11 1.85782 0.00010 -0.00058 0.00018 -0.00043 1.85739 A12 2.01772 -0.00005 -0.00027 -0.00304 -0.00331 2.01441 A13 1.94674 0.00063 -0.00053 0.00176 0.00123 1.94797 A14 2.16106 0.00005 -0.00016 -0.00028 -0.00044 2.16062 A15 2.17439 -0.00068 0.00076 -0.00144 -0.00068 2.17371 A16 2.00833 -0.00068 0.00000 -0.00169 -0.00169 2.00664 A17 2.05765 -0.00049 -0.00169 -0.00268 -0.00440 2.05325 A18 2.16732 -0.00049 0.00312 0.00092 0.00401 2.17133 A19 2.05720 0.00100 -0.00113 0.00194 0.00078 2.05798 A20 2.14237 -0.00021 0.00016 -0.00053 -0.00037 2.14200 A21 1.84393 -0.00022 0.00026 -0.00089 -0.00064 1.84329 A22 1.91310 0.00015 -0.00067 0.00131 0.00064 1.91374 A23 1.93131 0.00018 -0.00013 0.00030 0.00017 1.93148 A24 1.93022 0.00003 -0.00017 0.00031 0.00014 1.93036 A25 1.93341 -0.00003 0.00042 -0.00062 -0.00019 1.93322 A26 1.91110 -0.00011 0.00027 -0.00039 -0.00011 1.91099 A27 1.84174 0.00014 0.00003 0.00014 0.00017 1.84191 A28 1.93789 -0.00023 -0.00025 0.00026 0.00001 1.93790 A29 1.96093 0.00057 0.00018 0.00187 0.00206 1.96298 A30 1.90333 -0.00006 0.00040 -0.00105 -0.00065 1.90268 A31 1.90224 -0.00020 0.00005 -0.00025 -0.00020 1.90204 A32 1.91544 -0.00022 -0.00037 -0.00102 -0.00139 1.91405 A33 2.30191 0.00012 -0.00153 0.00018 -0.00138 2.30053 A34 1.64487 -0.00005 0.00034 0.00011 0.00042 1.64529 A35 2.33593 -0.00006 0.00143 -0.00025 0.00115 2.33708 A36 1.66343 -0.00029 0.00020 -0.00123 -0.00103 1.66239 A37 2.28300 0.00039 -0.00078 0.00198 0.00120 2.28420 A38 2.33646 -0.00010 0.00059 -0.00082 -0.00024 2.33622 D1 -0.05049 0.00022 0.01657 0.02089 0.03747 -0.01302 D2 -2.14137 0.00025 0.01217 0.01509 0.02730 -2.11407 D3 2.12234 0.00030 0.01244 0.01835 0.03081 2.15315 D4 2.08245 -0.00018 0.00616 0.00898 0.01513 2.09757 D5 -0.00843 -0.00015 0.00177 0.00317 0.00495 -0.00348 D6 -2.02791 -0.00009 0.00203 0.00644 0.00847 -2.01944 D7 -2.23133 0.00013 0.00682 0.01258 0.01939 -2.21194 D8 1.96098 0.00015 0.00243 0.00678 0.00922 1.97020 D9 -0.05850 0.00021 0.00269 0.01004 0.01274 -0.04576 D10 2.98149 -0.00026 0.01472 0.02009 0.03472 3.01621 D11 -0.20963 0.00020 0.02070 0.02477 0.04541 -0.16422 D12 1.19975 -0.00013 0.02006 0.02665 0.04670 1.24645 D13 -1.99137 0.00034 0.02604 0.03133 0.05739 -1.93398 D14 -1.09617 -0.00024 0.02225 0.02744 0.04975 -1.04643 D15 1.99589 0.00023 0.02823 0.03213 0.06044 2.05633 D16 3.12089 0.00004 0.00377 -0.00232 0.00139 3.12228 D17 0.00957 0.00017 -0.00202 -0.00361 -0.00563 0.00395 D18 -1.06104 -0.00028 0.00448 -0.00384 0.00066 -1.06039 D19 2.11083 -0.00015 -0.00131 -0.00513 -0.00636 2.10447 D20 1.19417 -0.00016 0.00336 -0.00490 -0.00153 1.19265 D21 -1.91714 -0.00003 -0.00243 -0.00619 -0.00854 -1.92568 D22 -1.28794 -0.00004 -0.02741 -0.03606 -0.06346 -1.35140 D23 1.89971 -0.00011 -0.02881 -0.03706 -0.06585 1.83386 D24 0.46786 0.00010 -0.02510 -0.03029 -0.05540 0.41246 D25 -2.62767 0.00003 -0.02649 -0.03129 -0.05780 -2.68547 D26 2.77527 0.00005 -0.02277 -0.03099 -0.05375 2.72152 D27 -0.32026 -0.00001 -0.02417 -0.03199 -0.05615 -0.37641 D28 0.00966 0.00017 -0.00202 -0.00364 -0.00568 0.00399 D29 -3.10776 0.00011 -0.00233 -0.00078 -0.00311 -3.11087 D30 -2.08176 -0.00008 -0.00148 -0.00783 -0.00933 -2.09109 D31 1.08400 -0.00014 -0.00178 -0.00497 -0.00677 1.07723 D32 1.96710 -0.00009 -0.00413 -0.00895 -0.01309 1.95401 D33 -1.15033 -0.00015 -0.00443 -0.00610 -0.01053 -1.16085 D34 3.03758 -0.00006 0.00114 -0.00108 0.00005 3.03763 D35 -0.15049 0.00003 0.00251 -0.00004 0.00247 -0.14801 D36 3.08770 0.00004 -0.01259 0.01456 0.00196 3.08966 D37 -1.11536 0.00003 -0.01300 0.01510 0.00210 -1.11326 D38 0.99412 0.00011 -0.01318 0.01567 0.00248 0.99661 D39 -0.04801 0.00029 -0.00365 -0.00573 -0.00941 -0.05741 D40 3.13994 -0.00010 -0.00943 -0.01010 -0.01950 3.12044 D41 2.83329 0.00037 0.00000 0.02820 0.02820 2.86149 D42 -1.39004 0.00027 0.00036 0.02716 0.02753 -1.36251 D43 0.76254 0.00023 -0.00017 0.02740 0.02722 0.78976 D44 -0.01003 -0.00017 0.00210 0.00379 0.00590 -0.00414 D45 3.10618 -0.00011 0.00239 0.00085 0.00325 3.10942 D46 -3.12037 -0.00005 -0.00373 0.00245 -0.00129 -3.12166 D47 -0.00416 0.00002 -0.00344 -0.00049 -0.00394 -0.00810 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.192977 0.001800 NO RMS Displacement 0.052275 0.001200 NO Predicted change in Energy=-4.420292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869981 -0.491379 0.224287 2 6 0 -0.279124 -1.289800 -0.527473 3 6 0 -1.469769 -0.511045 -1.067030 4 8 0 -2.334309 -0.183767 -0.086486 5 6 0 0.742275 1.018816 0.359049 6 8 0 1.657589 1.663323 1.132994 7 6 0 -3.417615 0.667683 -0.492403 8 1 0 -4.043016 0.789221 0.392856 9 1 0 -3.023410 1.632972 -0.820276 10 1 0 -3.984035 0.209361 -1.307044 11 6 0 2.673487 0.973470 1.865262 12 1 0 3.406283 1.735325 2.137060 13 1 0 2.265824 0.528466 2.778966 14 1 0 3.167956 0.200957 1.268215 15 6 0 0.528500 -1.381540 1.420722 16 1 0 0.949404 -1.444674 2.418951 17 6 0 -0.432158 -2.049630 0.776589 18 1 0 -1.089086 -2.869820 1.047794 19 1 0 1.852816 -0.714437 -0.216849 20 1 0 0.116394 -1.871553 -1.366845 21 8 0 -1.636208 -0.263002 -2.239366 22 8 0 -0.091390 1.685775 -0.204055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588415 0.000000 3 C 2.672511 1.521583 0.000000 4 O 3.233988 2.375198 1.347594 0.000000 5 C 1.521564 2.675610 3.044227 3.333179 0.000000 6 O 2.467553 3.902428 4.398676 4.564442 1.360948 7 C 4.498949 3.699066 2.348127 1.436414 4.260628 8 H 5.079950 4.397296 3.231650 2.023895 4.790915 9 H 4.556585 4.019879 2.659229 2.076980 3.993542 10 H 5.137848 4.072048 2.626428 2.089475 5.076327 11 C 2.844506 4.423289 5.288543 5.497867 2.449553 12 H 3.879399 5.461991 6.252060 6.448370 3.282019 13 H 3.084614 4.551416 5.461402 5.466197 2.901317 14 H 2.617213 4.162837 5.241069 5.679626 2.716506 15 C 1.529853 2.110957 3.307529 3.449930 2.633355 16 H 2.394082 3.196042 4.344666 4.318550 3.217900 17 C 2.104459 1.517016 2.615876 2.800807 3.311947 18 H 3.189529 2.373599 3.190802 3.170498 4.353131 19 H 1.100146 2.229955 3.435657 4.222632 2.137552 20 H 2.237069 1.095179 2.111109 3.239427 3.424131 21 O 3.521750 2.413828 1.209793 2.264623 3.748600 22 O 2.418204 2.998981 2.733253 2.922276 1.207029 6 7 8 9 10 6 O 0.000000 7 C 5.421338 0.000000 8 H 5.814530 1.090679 0.000000 9 H 5.072272 1.093015 1.795327 0.000000 10 H 6.316305 1.092946 1.797046 1.785052 0.000000 11 C 1.429742 6.538624 6.878469 6.332590 7.414175 12 H 2.017737 7.390502 7.709048 7.077942 8.295012 13 H 2.089755 6.559170 6.750035 6.492339 7.473823 14 H 2.106658 6.832814 7.287690 6.689206 7.601513 15 C 3.260187 4.840577 5.164056 5.169663 5.507690 16 H 3.437275 5.657639 5.832633 5.978942 6.399819 17 C 4.275522 4.231675 4.609189 4.777668 4.696849 18 H 5.301026 4.506459 4.747971 5.244657 4.838114 19 H 2.741156 5.455604 6.115027 5.445368 6.009222 20 H 4.595632 4.438647 5.241847 4.736961 4.598619 21 O 5.092410 2.662981 3.718668 2.744606 2.569950 22 O 2.201621 3.490476 4.095785 2.996541 4.306863 11 12 13 14 15 11 C 0.000000 12 H 1.091461 0.000000 13 H 1.095022 1.780225 0.000000 14 H 1.094414 1.779319 1.789825 0.000000 15 C 3.216311 4.302281 2.917403 3.081279 0.000000 16 H 3.021003 4.028413 2.399136 2.992369 1.085176 17 C 4.468711 5.559712 4.234997 4.274068 1.335708 18 H 5.440229 6.527037 5.079441 5.253634 2.229494 19 H 2.803163 3.735704 3.269601 2.184710 2.209180 20 H 5.007933 6.009184 5.250513 4.533307 2.860153 21 O 6.078676 6.969443 6.405929 5.966437 4.396968 22 O 3.526188 4.209156 3.974197 3.872416 3.525987 16 17 18 19 20 16 H 0.000000 17 C 2.229807 0.000000 18 H 2.840168 1.085274 0.000000 19 H 2.880424 2.826794 3.860024 0.000000 20 H 3.899793 2.219669 2.877534 2.382555 0.000000 21 O 5.457257 3.706448 4.230870 4.058035 2.533839 22 O 4.214632 3.876988 4.828661 3.088870 3.748311 21 22 21 O 0.000000 22 O 3.213516 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.951341 0.653635 -0.505071 2 6 0 0.532264 1.195116 -0.674708 3 6 0 1.685446 0.218174 -0.498728 4 8 0 1.924466 -0.038293 0.802465 5 6 0 -1.159500 -0.820571 -0.191152 6 8 0 -2.424223 -1.232289 0.097195 7 6 0 2.909866 -1.053838 1.049330 8 1 0 3.020436 -1.098196 2.133483 9 1 0 2.556191 -2.011685 0.659300 10 1 0 3.858862 -0.794282 0.573337 11 6 0 -3.530403 -0.330389 0.181479 12 1 0 -4.422778 -0.956851 0.131482 13 1 0 -3.526035 0.208951 1.134456 14 1 0 -3.550883 0.384973 -0.646519 15 6 0 -1.060493 1.682046 0.622275 16 1 0 -1.880018 1.948124 1.281962 17 6 0 0.187200 2.132822 0.466773 18 1 0 0.770833 2.911305 0.947559 19 1 0 -1.561877 0.906520 -1.384626 20 1 0 0.678146 1.674052 -1.648749 21 8 0 2.333584 -0.230149 -1.416619 22 8 0 -0.286466 -1.653629 -0.218400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5992163 0.6787608 0.5742205 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 727.8569426965 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.82D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.008887 -0.004436 -0.001099 Ang= 1.15 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=206216512. 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) = -611.701815335 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0090 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 0.000996128 -0.001927731 0.000206512 2 6 -0.000318515 0.001425959 -0.000825066 3 6 0.000421572 -0.000473715 0.001219595 4 8 -0.000093900 0.000040218 -0.000138124 5 6 0.000451979 0.001272952 -0.000094990 6 8 0.000070289 -0.000443681 -0.000015966 7 6 0.000086412 0.000019621 -0.000015493 8 1 0.000047428 -0.000022902 -0.000024044 9 1 -0.000037129 -0.000061211 -0.000068023 10 1 -0.000087015 0.000081808 -0.000004314 11 6 -0.000129816 0.000151578 -0.000174707 12 1 -0.000060203 -0.000051229 0.000095858 13 1 -0.000003192 -0.000136092 -0.000067228 14 1 0.000216263 0.000163013 0.000142519 15 6 -0.000087173 0.000863871 0.000055459 16 1 0.000156721 -0.000334005 -0.000055032 17 6 -0.000563007 -0.000661750 0.000007945 18 1 0.000017114 0.000090928 0.000226573 19 1 -0.000346303 0.000347720 0.000040314 20 1 0.000148586 -0.000055176 0.000249246 21 8 -0.000130165 0.000137330 -0.000698491 22 8 -0.000756075 -0.000427508 -0.000062542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927731 RMS 0.000478034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935995 RMS 0.000245719 Search for a local minimum. Step number 43 out of a maximum of 117 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 38 41 42 43 DE= -7.20D-05 DEPred=-4.42D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.4124D-01 6.2835D-01 Trust test= 1.63D+00 RLast= 2.09D-01 DXMaxT set to 5.41D-01 ITU= 1 1 0 0 -1 -1 0 -1 1 -1 1 1 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00042 0.00244 0.00283 0.00650 0.01084 Eigenvalues --- 0.01194 0.01656 0.02019 0.02162 0.03509 Eigenvalues --- 0.03874 0.04377 0.05207 0.05583 0.06605 Eigenvalues --- 0.07294 0.07807 0.09466 0.09873 0.10215 Eigenvalues --- 0.10526 0.10718 0.12550 0.14043 0.15889 Eigenvalues --- 0.16042 0.16089 0.16167 0.16438 0.16738 Eigenvalues --- 0.17291 0.20619 0.22503 0.23662 0.25079 Eigenvalues --- 0.26682 0.27449 0.28079 0.29928 0.30584 Eigenvalues --- 0.31705 0.32012 0.32460 0.33156 0.33791 Eigenvalues --- 0.34072 0.34174 0.34278 0.34362 0.35269 Eigenvalues --- 0.37559 0.37962 0.38683 0.40431 0.47645 Eigenvalues --- 0.50429 0.51325 0.70933 1.00718 1.03664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 RFO step: Lambda=-2.13664310D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.11566 -2.05895 -0.19745 0.14073 Iteration 1 RMS(Cart)= 0.14719830 RMS(Int)= 0.00679457 Iteration 2 RMS(Cart)= 0.01028644 RMS(Int)= 0.00014701 Iteration 3 RMS(Cart)= 0.00004641 RMS(Int)= 0.00014461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00167 -0.00027 -0.00270 -0.00227 -0.00483 2.99684 R2 2.87534 0.00053 -0.00241 0.00066 -0.00174 2.87360 R3 2.89100 -0.00022 0.00356 0.00020 0.00381 2.89481 R4 2.07897 -0.00040 -0.00216 -0.00178 -0.00394 2.07503 R5 2.87537 -0.00040 -0.00097 -0.00154 -0.00252 2.87286 R6 2.86675 0.00051 -0.00256 0.00080 -0.00183 2.86492 R7 2.06959 -0.00011 0.00077 0.00056 0.00133 2.07091 R8 2.54658 -0.00012 -0.00272 0.00049 -0.00223 2.54435 R9 2.28618 0.00072 -0.00040 0.00088 0.00048 2.28666 R10 2.71443 0.00003 -0.00162 0.00061 -0.00101 2.71342 R11 2.57182 -0.00010 -0.00206 0.00024 -0.00183 2.56999 R12 2.28095 0.00032 0.00039 -0.00001 0.00038 2.28133 R13 2.70182 -0.00005 -0.00142 0.00006 -0.00137 2.70045 R14 2.06109 -0.00005 -0.00038 0.00020 -0.00018 2.06090 R15 2.06550 -0.00005 0.00005 -0.00034 -0.00029 2.06521 R16 2.06537 0.00001 0.00061 0.00010 0.00070 2.06607 R17 2.06256 -0.00005 -0.00008 -0.00022 -0.00030 2.06226 R18 2.06929 0.00000 0.00093 0.00011 0.00103 2.07032 R19 2.06814 -0.00010 -0.00034 0.00032 -0.00002 2.06812 R20 2.05069 0.00003 0.00048 0.00022 0.00070 2.05138 R21 2.52412 0.00040 0.00072 0.00056 0.00114 2.52527 R22 2.05087 -0.00002 -0.00040 -0.00018 -0.00058 2.05029 A1 2.07156 -0.00065 0.00699 -0.00598 -0.00008 2.07148 A2 1.48688 0.00029 -0.00257 -0.00049 -0.00329 1.48358 A3 1.93328 0.00011 0.00546 0.00680 0.01208 1.94536 A4 2.08233 -0.00012 -0.03670 -0.01868 -0.05534 2.02699 A5 1.88781 0.00024 0.01605 0.00934 0.02536 1.91318 A6 1.97689 0.00010 0.00850 0.00786 0.01643 1.99332 A7 2.06764 0.00013 0.00132 0.00191 0.00289 2.07053 A8 1.48861 -0.00005 0.00387 0.00155 0.00534 1.49395 A9 1.94816 -0.00011 -0.01463 -0.00583 -0.02047 1.92770 A10 2.07400 0.00002 0.01600 0.00639 0.02223 2.09623 A11 1.85739 0.00004 -0.00076 0.00037 -0.00037 1.85702 A12 2.01441 -0.00006 -0.00704 -0.00513 -0.01219 2.00222 A13 1.94797 0.00047 0.00253 0.00161 0.00413 1.95210 A14 2.16062 -0.00021 -0.00047 -0.00219 -0.00267 2.15795 A15 2.17371 -0.00026 -0.00183 0.00059 -0.00125 2.17246 A16 2.00664 -0.00012 -0.00362 0.00151 -0.00210 2.00454 A17 2.05325 0.00038 -0.00676 -0.00140 -0.00838 2.04487 A18 2.17133 -0.00094 0.00619 0.00026 0.00623 2.17756 A19 2.05798 0.00057 0.00134 0.00166 0.00278 2.06076 A20 2.14200 0.00056 -0.00059 -0.00032 -0.00090 2.14109 A21 1.84329 -0.00007 -0.00122 0.00111 -0.00011 1.84318 A22 1.91374 0.00002 0.00181 -0.00081 0.00100 1.91474 A23 1.93148 0.00017 0.00004 0.00034 0.00038 1.93186 A24 1.93036 0.00003 0.00045 0.00045 0.00090 1.93126 A25 1.93322 -0.00005 -0.00068 -0.00044 -0.00112 1.93210 A26 1.91099 -0.00010 -0.00038 -0.00060 -0.00098 1.91001 A27 1.84191 -0.00001 0.00006 -0.00158 -0.00151 1.84040 A28 1.93790 -0.00001 0.00069 0.00312 0.00381 1.94171 A29 1.96298 0.00029 0.00354 -0.00129 0.00224 1.96522 A30 1.90268 -0.00004 -0.00115 0.00010 -0.00104 1.90164 A31 1.90204 -0.00016 -0.00037 -0.00035 -0.00072 1.90132 A32 1.91405 -0.00009 -0.00279 -0.00008 -0.00288 1.91117 A33 2.30053 0.00015 -0.00245 -0.00126 -0.00377 2.29676 A34 1.64529 -0.00003 0.00084 0.00096 0.00175 1.64704 A35 2.33708 -0.00012 0.00192 0.00043 0.00229 2.33937 A36 1.66239 -0.00021 -0.00199 -0.00195 -0.00406 1.65834 A37 2.28420 0.00033 0.00222 0.00246 0.00472 2.28891 A38 2.33622 -0.00011 -0.00039 -0.00054 -0.00089 2.33533 D1 -0.01302 0.00005 0.07367 0.04036 0.11403 0.10101 D2 -2.11407 0.00003 0.05262 0.03163 0.08436 -2.02972 D3 2.15315 0.00012 0.06013 0.03712 0.09729 2.25044 D4 2.09757 -0.00007 0.03108 0.01697 0.04801 2.14558 D5 -0.00348 -0.00009 0.01003 0.00824 0.01833 0.01485 D6 -2.01944 0.00000 0.01755 0.01374 0.03126 -1.98818 D7 -2.21194 0.00015 0.03960 0.02569 0.06531 -2.14663 D8 1.97020 0.00013 0.01855 0.01696 0.03563 2.00583 D9 -0.04576 0.00022 0.02606 0.02245 0.04856 0.00280 D10 3.01621 -0.00014 0.05325 0.03585 0.08913 3.10534 D11 -0.16422 0.00030 0.07505 0.05216 0.12726 -0.03696 D12 1.24645 0.00000 0.07663 0.05313 0.12951 1.37596 D13 -1.93398 0.00044 0.09843 0.06944 0.16765 -1.76634 D14 -1.04643 -0.00028 0.08157 0.04924 0.13100 -0.91543 D15 2.05633 0.00015 0.10338 0.06555 0.16914 2.22547 D16 3.12228 0.00008 0.00133 -0.00402 -0.00287 3.11941 D17 0.00395 0.00010 -0.01140 -0.00936 -0.02080 -0.01685 D18 -1.06039 -0.00053 -0.00072 -0.01563 -0.01609 -1.07648 D19 2.10447 -0.00051 -0.01345 -0.02096 -0.03401 2.07045 D20 1.19265 -0.00017 -0.00412 -0.01179 -0.01592 1.17673 D21 -1.92568 -0.00015 -0.01685 -0.01713 -0.03384 -1.95952 D22 -1.35140 0.00003 -0.12307 -0.06442 -0.18756 -1.53896 D23 1.83386 0.00000 -0.12842 -0.06457 -0.19306 1.64080 D24 0.41246 0.00007 -0.10662 -0.05688 -0.16348 0.24898 D25 -2.68547 0.00004 -0.11197 -0.05703 -0.16898 -2.85445 D26 2.72152 0.00004 -0.10328 -0.05822 -0.16144 2.56007 D27 -0.37641 0.00001 -0.10862 -0.05837 -0.16694 -0.54335 D28 0.00399 0.00010 -0.01150 -0.00945 -0.02101 -0.01702 D29 -3.11087 0.00003 -0.00523 -0.00832 -0.01354 -3.12442 D30 -2.09109 -0.00003 -0.01877 -0.01402 -0.03297 -2.12406 D31 1.07723 -0.00010 -0.01251 -0.01289 -0.02550 1.05173 D32 1.95401 -0.00004 -0.02664 -0.01571 -0.04234 1.91167 D33 -1.16085 -0.00012 -0.02038 -0.01458 -0.03487 -1.19572 D34 3.03763 -0.00002 -0.00018 0.00510 0.00492 3.04255 D35 -0.14801 0.00001 0.00526 0.00517 0.01043 -0.13758 D36 3.08966 0.00006 0.01496 0.01224 0.02719 3.11686 D37 -1.11326 0.00006 0.01575 0.01297 0.02872 -1.08454 D38 0.99661 0.00006 0.01648 0.01192 0.02840 1.02500 D39 -0.05741 0.00039 -0.01617 -0.00153 -0.01774 -0.07516 D40 3.12044 0.00001 -0.03665 -0.01674 -0.05335 3.06709 D41 2.86149 0.00030 0.06449 0.05503 0.11952 2.98101 D42 -1.36251 0.00025 0.06352 0.05585 0.11937 -1.24314 D43 0.78976 0.00034 0.06298 0.05713 0.12012 0.90988 D44 -0.00414 -0.00011 0.01195 0.00981 0.02176 0.01762 D45 3.10942 -0.00002 0.00544 0.00870 0.01411 3.12353 D46 -3.12166 -0.00009 -0.00114 0.00433 0.00325 -3.11841 D47 -0.00810 0.00000 -0.00764 0.00322 -0.00440 -0.01251 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.578674 0.001800 NO RMS Displacement 0.147805 0.001200 NO Predicted change in Energy=-1.266154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858636 -0.478319 0.285542 2 6 0 -0.304899 -1.256374 -0.459954 3 6 0 -1.453191 -0.455803 -1.052975 4 8 0 -2.439446 -0.256299 -0.158365 5 6 0 0.716414 1.021032 0.495473 6 8 0 1.711767 1.649788 1.176270 7 6 0 -3.499216 0.601003 -0.609669 8 1 0 -4.217170 0.636644 0.210479 9 1 0 -3.103078 1.597847 -0.818775 10 1 0 -3.964240 0.197446 -1.513127 11 6 0 2.809318 0.946731 1.762095 12 1 0 3.510972 1.718569 2.082852 13 1 0 2.489937 0.370194 2.637236 14 1 0 3.311550 0.283480 1.051054 15 6 0 0.501854 -1.364277 1.483210 16 1 0 0.927095 -1.434734 2.479511 17 6 0 -0.490680 -1.996504 0.850045 18 1 0 -1.177809 -2.787436 1.131894 19 1 0 1.838017 -0.696880 -0.160306 20 1 0 0.102416 -1.864089 -1.275877 21 8 0 -1.486825 -0.083576 -2.203860 22 8 0 -0.211034 1.686277 0.102166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585859 0.000000 3 C 2.671456 1.520251 0.000000 4 O 3.335220 2.376425 1.346413 0.000000 5 C 1.520642 2.672545 3.047280 3.466775 0.000000 6 O 2.459688 3.897428 4.406814 4.758885 1.359981 7 C 4.577904 3.698097 2.345117 1.435881 4.378275 8 H 5.197363 4.397597 3.229448 2.023288 4.956735 9 H 4.607077 4.013121 2.644704 2.077115 4.080255 10 H 5.191532 4.075971 2.635117 2.089560 5.159582 11 C 2.831278 4.414693 5.297235 5.717077 2.447468 12 H 3.884781 5.465988 6.261327 6.658125 3.288752 13 H 2.985227 4.477657 5.463349 5.701464 2.855893 14 H 2.680137 4.211057 5.260821 5.901526 2.754521 15 C 1.531869 2.106746 3.328627 3.545931 2.590629 16 H 2.394351 3.192189 4.370643 4.436293 3.164108 17 C 2.108129 1.516049 2.630907 2.800516 3.269300 18 H 3.193030 2.374890 3.207179 3.108561 4.300877 19 H 1.098060 2.234930 3.418629 4.300093 2.153894 20 H 2.220419 1.095881 2.110182 3.208564 3.440727 21 O 3.442982 2.411143 1.210049 2.263044 3.655245 22 O 2.421424 2.997329 2.732364 2.967709 1.207229 6 7 8 9 10 6 O 0.000000 7 C 5.607484 0.000000 8 H 6.091922 1.090583 0.000000 9 H 5.212067 1.092863 1.795682 0.000000 10 H 6.446644 1.093317 1.796576 1.784615 0.000000 11 C 1.429019 6.748510 7.202444 6.483923 7.561058 12 H 2.015877 7.592191 8.024994 7.223550 8.433486 13 H 2.092206 6.816569 7.137607 6.688270 7.675400 14 H 2.107553 7.017503 7.583727 6.809645 7.714891 15 C 3.262313 4.924533 5.281356 5.202773 5.600269 16 H 3.439247 5.768837 5.991876 6.026403 6.521528 17 C 4.272311 4.234276 4.607520 4.746467 4.739579 18 H 5.295335 4.461332 4.670229 5.171313 4.865167 19 H 2.703557 5.511123 6.211365 5.487602 6.024627 20 H 4.577158 4.415004 5.207854 4.740162 4.565513 21 O 4.965966 2.657030 3.715176 2.712548 2.587213 22 O 2.202771 3.535062 4.142775 3.036423 4.348832 11 12 13 14 15 11 C 0.000000 12 H 1.091301 0.000000 13 H 1.095569 1.779879 0.000000 14 H 1.094402 1.778723 1.788445 0.000000 15 C 3.277640 4.349517 2.879694 3.285765 0.000000 16 H 3.119106 4.095984 2.392722 3.267778 1.085546 17 C 4.514915 5.597750 4.204687 4.437983 1.336314 18 H 5.498940 6.572144 5.068436 5.439798 2.229366 19 H 2.709337 3.696611 3.064292 2.144714 2.220787 20 H 4.945433 5.977856 5.099484 4.508349 2.832300 21 O 5.936932 6.826536 6.281460 5.809784 4.380584 22 O 3.524886 4.216336 3.931145 3.908558 3.423649 16 17 18 19 20 16 H 0.000000 17 C 2.231778 0.000000 18 H 2.841917 1.084969 0.000000 19 H 2.888398 2.851783 3.890426 0.000000 20 H 3.868770 2.211072 2.879046 2.370483 0.000000 21 O 5.439356 3.738707 4.305067 3.950547 2.560677 22 O 4.085073 3.768342 4.691386 3.153877 3.821303 21 22 21 O 0.000000 22 O 3.174551 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.972895 0.631350 -0.484704 2 6 0 0.508813 1.162383 -0.678335 3 6 0 1.658439 0.175388 -0.554390 4 8 0 2.085368 0.060631 0.717377 5 6 0 -1.180478 -0.811588 -0.052048 6 8 0 -2.461748 -1.221955 0.146678 7 6 0 3.084052 -0.948932 0.929897 8 1 0 3.335448 -0.894442 1.989709 9 1 0 2.674155 -1.930954 0.680965 10 1 0 3.965865 -0.755792 0.313095 11 6 0 -3.579026 -0.336018 0.052338 12 1 0 -4.461880 -0.976182 0.093525 13 1 0 -3.605332 0.361288 0.896935 14 1 0 -3.591648 0.226465 -0.886369 15 6 0 -1.063986 1.687278 0.621345 16 1 0 -1.878173 1.972191 1.280384 17 6 0 0.193729 2.109921 0.462409 18 1 0 0.793190 2.879302 0.937654 19 1 0 -1.594591 0.845614 -1.364091 20 1 0 0.618271 1.643574 -1.656819 21 8 0 2.151783 -0.400906 -1.497107 22 8 0 -0.293801 -1.611491 0.125044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6499894 0.6620313 0.5648851 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.7246424088 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.00D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999600 0.025396 -0.012298 -0.001664 Ang= 3.24 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=206216512. 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) = -611.702018943 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0090 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 0.000321195 -0.001449365 0.001773571 2 6 -0.000367179 0.000577696 -0.001281679 3 6 0.000273663 0.000327730 0.001090608 4 8 0.000077920 -0.000255901 0.000266829 5 6 -0.000454608 0.000556247 -0.000918178 6 8 0.000600812 0.000770821 0.000212793 7 6 -0.000393728 0.000155941 -0.000108228 8 1 0.000020376 -0.000013306 0.000027746 9 1 -0.000015674 -0.000038171 -0.000010514 10 1 0.000018494 0.000108158 0.000058147 11 6 0.000135548 -0.000083918 0.000736015 12 1 -0.000090923 0.000006677 0.000017231 13 1 0.000185855 0.000082731 -0.000333014 14 1 0.000199454 0.000286748 -0.000351294 15 6 -0.000177221 0.000159577 -0.000357275 16 1 0.000135972 -0.000447250 -0.000165058 17 6 -0.000096039 -0.000235010 0.000167169 18 1 -0.000162668 0.000087119 0.000140528 19 1 -0.000081719 0.000343740 0.000219658 20 1 -0.000207971 -0.000056881 -0.000014538 21 8 0.000284327 -0.000158424 -0.000960549 22 8 -0.000205887 -0.000724957 -0.000209969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773571 RMS 0.000476010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156402 RMS 0.000472904 Search for a local minimum. Step number 44 out of a maximum of 117 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 43 44 DE= -2.04D-04 DEPred=-1.27D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-01 DXNew= 9.1025D-01 1.8999D+00 Trust test= 1.61D+00 RLast= 6.33D-01 DXMaxT set to 9.10D-01 ITU= 1 1 1 0 0 -1 -1 0 -1 1 -1 1 1 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00015 0.00241 0.00284 0.00556 0.01095 Eigenvalues --- 0.01227 0.01655 0.01942 0.02148 0.03491 Eigenvalues --- 0.03866 0.04512 0.05253 0.05691 0.06743 Eigenvalues --- 0.07302 0.08107 0.09425 0.09853 0.10217 Eigenvalues --- 0.10523 0.10765 0.13290 0.14067 0.15913 Eigenvalues --- 0.16043 0.16087 0.16193 0.16475 0.16740 Eigenvalues --- 0.17521 0.20683 0.22473 0.23420 0.25101 Eigenvalues --- 0.26510 0.27457 0.28063 0.29929 0.30962 Eigenvalues --- 0.31937 0.32115 0.32517 0.33151 0.33789 Eigenvalues --- 0.34088 0.34190 0.34277 0.34371 0.35820 Eigenvalues --- 0.37559 0.37962 0.39244 0.40425 0.47926 Eigenvalues --- 0.50970 0.51274 0.79414 1.01035 1.03728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-4.79942185D-05. EnCoef did 4 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.79599 0.00000 0.00000 0.01521 0.18880 Iteration 1 RMS(Cart)= 0.22993476 RMS(Int)= 0.12076269 Iteration 2 RMS(Cart)= 0.19407395 RMS(Int)= 0.05011325 Iteration 3 RMS(Cart)= 0.10821204 RMS(Int)= 0.00680725 Iteration 4 RMS(Cart)= 0.00818278 RMS(Int)= 0.00130642 Iteration 5 RMS(Cart)= 0.00005031 RMS(Int)= 0.00130613 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99684 0.00027 0.00055 -0.01497 -0.01294 2.98390 R2 2.87360 0.00073 0.00195 -0.00659 -0.00464 2.86896 R3 2.89481 -0.00011 -0.00184 0.01260 0.01175 2.90657 R4 2.07503 -0.00023 0.00128 -0.01436 -0.01308 2.06196 R5 2.87286 -0.00028 0.00006 -0.00906 -0.00900 2.86386 R6 2.86492 0.00027 0.00168 -0.00727 -0.00677 2.85815 R7 2.07091 -0.00003 -0.00063 0.00460 0.00397 2.07489 R8 2.54435 0.00037 0.00072 -0.00742 -0.00670 2.53765 R9 2.28666 0.00086 0.00021 0.00190 0.00211 2.28877 R10 2.71342 0.00041 0.00030 -0.00243 -0.00214 2.71129 R11 2.56999 0.00139 -0.00026 -0.00274 -0.00300 2.56699 R12 2.28133 -0.00017 0.00006 0.00024 0.00030 2.28163 R13 2.70045 0.00021 0.00032 -0.00335 -0.00303 2.69743 R14 2.06090 0.00001 0.00004 -0.00074 -0.00071 2.06020 R15 2.06521 -0.00004 -0.00006 -0.00104 -0.00109 2.06412 R16 2.06607 -0.00010 -0.00010 0.00219 0.00209 2.06816 R17 2.06226 -0.00005 0.00005 -0.00109 -0.00104 2.06122 R18 2.07032 -0.00036 -0.00059 0.00290 0.00231 2.07264 R19 2.06812 0.00015 0.00019 0.00141 0.00160 2.06972 R20 2.05138 -0.00007 -0.00028 0.00278 0.00250 2.05388 R21 2.52527 0.00020 -0.00005 0.00388 0.00228 2.52755 R22 2.05029 0.00008 0.00009 -0.00168 -0.00159 2.04870 A1 2.07148 -0.00115 -0.00344 -0.01628 -0.02803 2.04346 A2 1.48358 0.00009 0.00175 -0.01284 -0.01395 1.46964 A3 1.94536 0.00029 -0.00374 0.04833 0.04367 1.98903 A4 2.02699 0.00065 0.02285 -0.19233 -0.17129 1.85570 A5 1.91318 0.00016 -0.01072 0.09203 0.08254 1.99571 A6 1.99332 -0.00009 -0.00501 0.05890 0.05465 2.04798 A7 2.07053 -0.00020 0.00028 -0.00110 -0.00349 2.06704 A8 1.49395 -0.00011 -0.00197 0.01864 0.01677 1.51072 A9 1.92770 0.00023 0.00734 -0.06501 -0.05774 1.86996 A10 2.09623 0.00024 -0.00894 0.07875 0.06906 2.16529 A11 1.85702 -0.00004 0.00062 -0.00177 -0.00128 1.85575 A12 2.00222 -0.00012 0.00336 -0.03966 -0.03644 1.96578 A13 1.95210 0.00000 -0.00071 0.01250 0.01177 1.96387 A14 2.15795 -0.00055 0.00085 -0.01108 -0.01026 2.14769 A15 2.17246 0.00054 -0.00025 -0.00083 -0.00110 2.17136 A16 2.00454 0.00046 0.00076 -0.00621 -0.00545 1.99908 A17 2.04487 0.00216 0.00437 -0.02618 -0.02404 2.02083 A18 2.17756 -0.00195 -0.00486 0.01536 0.00828 2.18583 A19 2.06076 -0.00021 0.00005 0.01091 0.00872 2.06948 A20 2.14109 0.00131 0.00019 -0.01013 -0.00994 2.13115 A21 1.84318 -0.00007 -0.00001 -0.00180 -0.00181 1.84137 A22 1.91474 -0.00001 0.00025 0.00500 0.00525 1.91999 A23 1.93186 0.00012 -0.00008 0.00051 0.00043 1.93229 A24 1.93126 0.00001 -0.00005 0.00343 0.00337 1.93463 A25 1.93210 0.00001 -0.00010 -0.00396 -0.00406 1.92803 A26 1.91001 -0.00005 -0.00001 -0.00298 -0.00299 1.90702 A27 1.84040 -0.00015 0.00020 -0.00454 -0.00435 1.83605 A28 1.94171 0.00034 -0.00046 0.01526 0.01478 1.95650 A29 1.96522 -0.00035 -0.00117 0.00267 0.00148 1.96671 A30 1.90164 0.00002 0.00009 -0.00169 -0.00159 1.90005 A31 1.90132 -0.00009 0.00016 -0.00291 -0.00275 1.89856 A32 1.91117 0.00020 0.00118 -0.00901 -0.00785 1.90332 A33 2.29676 0.00017 0.00227 -0.01501 -0.01354 2.28322 A34 1.64704 0.00005 -0.00071 0.00676 0.00634 1.65338 A35 2.33937 -0.00022 -0.00186 0.00860 0.00598 2.34535 A36 1.65834 -0.00003 0.00093 -0.01488 -0.01532 1.64302 A37 2.28891 0.00008 -0.00070 0.01684 0.01677 2.30568 A38 2.33533 -0.00004 -0.00018 -0.00257 -0.00214 2.33318 D1 0.10101 -0.00040 -0.04431 0.39781 0.35278 0.45379 D2 -2.02972 -0.00056 -0.03283 0.29510 0.26232 -1.76740 D3 2.25044 -0.00041 -0.03636 0.33624 0.29950 2.54994 D4 2.14558 0.00020 -0.01763 0.16550 0.14762 2.29321 D5 0.01485 0.00003 -0.00615 0.06278 0.05716 0.07201 D6 -1.98818 0.00019 -0.00969 0.10393 0.09434 -1.89383 D7 -2.14663 0.00016 -0.02262 0.22779 0.20551 -1.94111 D8 2.00583 0.00000 -0.01114 0.12508 0.11505 2.12088 D9 0.00280 0.00015 -0.01468 0.16622 0.15223 0.15503 D10 3.10534 0.00039 -0.04020 0.32878 0.29074 -2.88711 D11 -0.03696 0.00039 -0.05477 0.47383 0.42110 0.38414 D12 1.37596 0.00054 -0.05524 0.47642 0.41775 1.79371 D13 -1.76634 0.00054 -0.06980 0.62147 0.54811 -1.21823 D14 -0.91543 -0.00008 -0.05809 0.47707 0.42045 -0.49498 D15 2.22547 -0.00008 -0.07265 0.62213 0.55080 2.77627 D16 3.11941 0.00019 -0.00282 -0.00661 -0.01095 3.10845 D17 -0.01685 -0.00004 0.00699 -0.07119 -0.06473 -0.08158 D18 -1.07648 -0.00095 -0.00059 -0.06585 -0.06395 -1.14043 D19 2.07045 -0.00118 0.00921 -0.13043 -0.11773 1.95273 D20 1.17673 -0.00016 0.00089 -0.05879 -0.05834 1.11839 D21 -1.95952 -0.00039 0.01069 -0.12337 -0.11212 -2.07165 D22 -1.53896 0.00003 0.07377 -0.69976 -0.62641 -2.16537 D23 1.64080 0.00021 0.07635 -0.71652 -0.64056 1.00024 D24 0.24898 -0.00010 0.06538 -0.62138 -0.55596 -0.30698 D25 -2.85445 0.00008 0.06797 -0.63814 -0.57011 2.85863 D26 2.56007 -0.00010 0.06287 -0.60893 -0.54572 2.01435 D27 -0.54335 0.00008 0.06546 -0.62569 -0.55987 -1.10322 D28 -0.01702 -0.00004 0.00705 -0.07198 -0.06560 -0.08262 D29 -3.12442 -0.00019 0.00540 -0.05477 -0.04935 3.10942 D30 -2.12406 0.00021 0.00992 -0.10248 -0.09399 -2.21805 D31 1.05173 0.00005 0.00827 -0.08527 -0.07774 0.97399 D32 1.91167 0.00015 0.01458 -0.13873 -0.12424 1.78743 D33 -1.19572 0.00000 0.01293 -0.12152 -0.10799 -1.30371 D34 3.04255 0.00008 -0.00191 0.01700 0.01506 3.05761 D35 -0.13758 -0.00013 -0.00449 0.03366 0.02920 -0.10838 D36 3.11686 0.00002 0.00554 0.09418 0.09972 -3.06661 D37 -1.08454 -0.00002 0.00561 0.09983 0.10544 -0.97911 D38 1.02500 -0.00002 0.00571 0.09971 0.10542 1.13043 D39 -0.07516 0.00084 0.00899 0.00796 0.01691 -0.05825 D40 3.06709 0.00084 0.02277 -0.12709 -0.10428 2.96281 D41 2.98101 0.00020 -0.02917 0.44302 0.41385 -2.88832 D42 -1.24314 0.00032 -0.02919 0.44628 0.41708 -0.82606 D43 0.90988 0.00059 -0.02886 0.44794 0.41910 1.32898 D44 0.01762 0.00004 -0.00730 0.07439 0.06734 0.08496 D45 3.12353 0.00021 -0.00560 0.05704 0.05127 -3.10839 D46 -3.11841 -0.00020 0.00268 0.00733 0.01049 -3.10792 D47 -0.01251 -0.00003 0.00439 -0.01002 -0.00558 -0.01809 Item Value Threshold Converged? Maximum Force 0.002156 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 2.114255 0.001800 NO RMS Displacement 0.490924 0.001200 NO Predicted change in Energy=-3.210754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830253 -0.495368 0.524805 2 6 0 -0.400160 -1.165539 -0.203362 3 6 0 -1.397361 -0.268429 -0.908693 4 8 0 -2.653788 -0.452819 -0.472022 5 6 0 0.655267 0.934909 1.002902 6 8 0 1.796951 1.588890 1.340684 7 6 0 -3.617932 0.449817 -1.032543 8 1 0 -4.556770 0.224649 -0.526145 9 1 0 -3.314555 1.482708 -0.847654 10 1 0 -3.716741 0.289993 -2.110714 11 6 0 3.072724 0.949023 1.318414 12 1 0 3.735552 1.613342 1.874359 13 1 0 3.052658 -0.028742 1.814926 14 1 0 3.466240 0.826689 0.303647 15 6 0 0.425177 -1.397567 1.702799 16 1 0 0.876281 -1.532220 2.682419 17 6 0 -0.673941 -1.871520 1.105910 18 1 0 -1.456937 -2.555559 1.413059 19 1 0 1.790690 -0.695716 0.047303 20 1 0 0.005098 -1.839148 -0.969902 21 8 0 -1.084402 0.505435 -1.786255 22 8 0 -0.403918 1.471895 1.220981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579010 0.000000 3 C 2.658699 1.515489 0.000000 4 O 3.624088 2.378862 1.342866 0.000000 5 C 1.518187 2.642136 3.052131 3.879566 0.000000 6 O 2.438093 3.846850 4.325848 5.221451 1.358392 7 C 4.806772 3.694721 2.337124 1.434750 4.758001 8 H 5.535606 4.394794 3.220455 2.020701 5.477936 9 H 4.793314 3.990241 2.597276 2.079418 4.414083 10 H 5.313935 4.093443 2.671369 2.089725 5.406013 11 C 2.782941 4.341440 5.140414 6.161474 2.438000 12 H 3.835195 5.398446 6.134594 7.113240 3.272287 13 H 2.611750 4.157855 5.222856 6.162264 2.708411 14 H 2.957224 4.378936 5.130659 6.300281 2.898661 15 C 1.538090 2.090089 3.378830 3.886184 2.446067 16 H 2.394260 3.176711 4.434265 4.855614 2.992717 17 C 2.119924 1.512468 2.674297 2.902133 3.107000 18 H 3.203844 2.379443 3.259608 3.067164 4.100366 19 H 1.091140 2.254638 3.355618 4.481304 2.204834 20 H 2.172734 1.097983 2.106608 3.039649 3.465554 21 O 3.163622 2.401227 1.211166 2.260184 3.315160 22 O 2.424451 2.997470 2.924239 3.410675 1.207388 6 7 8 9 10 6 O 0.000000 7 C 6.020851 0.000000 8 H 6.761358 1.090209 0.000000 9 H 5.561258 1.092284 1.796991 0.000000 10 H 6.633256 1.094422 1.794653 1.783156 0.000000 11 C 1.427418 7.109225 7.882657 6.765649 7.634794 12 H 2.010866 7.992346 8.743769 7.558467 8.553872 13 H 2.102008 7.268691 7.965439 7.065071 7.831795 14 H 2.107824 7.218928 8.088244 6.909055 7.596867 15 C 3.306330 5.219354 5.693819 5.365295 5.877604 16 H 3.519832 6.158519 6.549772 6.254144 6.884072 17 C 4.258504 4.316094 4.704667 4.694689 4.927215 18 H 5.269675 4.436569 4.593368 4.986899 5.061705 19 H 2.625318 5.633072 6.439422 5.622278 5.996704 20 H 4.505662 4.285981 5.026611 4.697847 4.436979 21 O 4.387916 2.643851 3.704600 2.609525 2.660996 22 O 2.207224 4.056218 4.674854 3.570879 4.844779 11 12 13 14 15 11 C 0.000000 12 H 1.090750 0.000000 13 H 1.096791 1.779414 0.000000 14 H 1.095250 1.777214 1.785154 0.000000 15 C 3.558615 4.478123 2.964779 4.019080 0.000000 16 H 3.583496 4.327003 2.783813 4.234489 1.086868 17 C 4.694477 5.672601 4.217354 5.006501 1.337523 18 H 5.727903 6.674913 5.184858 6.075201 2.228732 19 H 2.442233 3.528792 2.271984 2.278354 2.257851 20 H 4.735042 5.824586 4.507822 4.550617 2.741312 21 O 5.207440 6.153008 5.510818 5.017891 4.251323 22 O 3.517090 4.193104 3.814787 4.029381 3.025452 16 17 18 19 20 16 H 0.000000 17 C 2.236893 0.000000 18 H 2.846472 1.084127 0.000000 19 H 2.911997 2.928749 3.983891 0.000000 20 H 3.767309 2.184293 2.886051 2.351698 0.000000 21 O 5.288229 3.766034 4.443430 3.615363 2.711183 22 O 3.577627 3.356274 4.167268 3.300358 3.991274 21 22 21 O 0.000000 22 O 3.231187 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.005647 0.607187 -0.468918 2 6 0 0.502144 1.012786 -0.704138 3 6 0 1.562987 -0.065061 -0.606340 4 8 0 2.518640 0.233519 0.288572 5 6 0 -1.266445 -0.610132 0.399994 6 8 0 -2.523991 -1.120273 0.340284 7 6 0 3.486599 -0.805092 0.495578 8 1 0 4.135549 -0.443770 1.293617 9 1 0 2.985399 -1.729630 0.790727 10 1 0 4.064508 -0.983004 -0.416633 11 6 0 -3.555433 -0.507287 -0.432954 12 1 0 -4.482956 -0.964590 -0.086095 13 1 0 -3.609211 0.575200 -0.264785 14 1 0 -3.448390 -0.697475 -1.506240 15 6 0 -1.022946 1.822677 0.473422 16 1 0 -1.828434 2.253792 1.062158 17 6 0 0.282494 2.082616 0.342179 18 1 0 0.946277 2.821299 0.777002 19 1 0 -1.623973 0.660039 -1.366396 20 1 0 0.572083 1.423422 -1.720038 21 8 0 1.551009 -1.067358 -1.286180 22 8 0 -0.497330 -1.063570 1.212792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7350590 0.6277806 0.5498438 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 723.6786353131 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993466 0.110393 -0.026438 0.011826 Ang= 13.11 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=206216512. 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) = -611.699483387 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0089 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 -0.010040083 -0.003373526 0.007159618 2 6 0.002426245 0.000524123 -0.003975143 3 6 0.002714859 0.002908275 0.003807214 4 8 0.000747349 -0.000732150 0.001913405 5 6 0.004269287 0.001876129 0.000668307 6 8 0.001005874 0.004242782 0.000476623 7 6 -0.002764644 0.000163372 -0.001517532 8 1 -0.000218907 0.000139546 0.000039712 9 1 -0.000221443 0.000105289 0.000007801 10 1 0.000238407 0.000223010 0.000515335 11 6 0.002397954 -0.001125291 0.002151524 12 1 0.000658817 0.000379281 0.000089236 13 1 0.000342479 0.001696877 0.000319238 14 1 -0.001512104 0.000950901 -0.001437280 15 6 0.001163964 -0.004631439 -0.001510637 16 1 -0.000055779 -0.000253557 -0.000768393 17 6 0.001225567 -0.000908089 0.001327597 18 1 -0.000796965 0.000298095 -0.000410441 19 1 0.000029207 0.001083704 -0.000001313 20 1 -0.001906482 -0.001137305 -0.001199616 21 8 0.000540452 -0.000206943 -0.001050801 22 8 -0.000244056 -0.002223081 -0.006604453 ------------------------------------------------------------------- Cartesian Forces: Max 0.010040083 RMS 0.002403624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013827199 RMS 0.002588561 Search for a local minimum. Step number 45 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 44 DE= 2.54D-03 DEPred=-3.21D-04 R=-7.90D+00 Trust test=-7.90D+00 RLast= 2.09D+00 DXMaxT set to 4.55D-01 ITU= -1 1 1 1 0 0 -1 -1 0 -1 1 -1 1 1 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70356. Iteration 1 RMS(Cart)= 0.22042081 RMS(Int)= 0.06523727 Iteration 2 RMS(Cart)= 0.15358775 RMS(Int)= 0.00986836 Iteration 3 RMS(Cart)= 0.01553275 RMS(Int)= 0.00030940 Iteration 4 RMS(Cart)= 0.00018271 RMS(Int)= 0.00028719 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98390 -0.00110 0.00911 0.00000 0.00878 2.99268 R2 2.86896 0.00330 0.00326 0.00000 0.00326 2.87222 R3 2.90657 0.00166 -0.00827 0.00000 -0.00850 2.89807 R4 2.06196 -0.00017 0.00920 0.00000 0.00920 2.07116 R5 2.86386 -0.00087 0.00633 0.00000 0.00633 2.87019 R6 2.85815 -0.00009 0.00476 0.00000 0.00504 2.86319 R7 2.07489 0.00083 -0.00279 0.00000 -0.00279 2.07209 R8 2.53765 0.00240 0.00472 0.00000 0.00472 2.54237 R9 2.28877 0.00077 -0.00148 0.00000 -0.00148 2.28729 R10 2.71129 0.00276 0.00150 0.00000 0.00150 2.71279 R11 2.56699 0.00579 0.00211 0.00000 0.00211 2.56910 R12 2.28163 -0.00197 -0.00021 0.00000 -0.00021 2.28142 R13 2.69743 0.00082 0.00213 0.00000 0.00213 2.69956 R14 2.06020 0.00018 0.00050 0.00000 0.00050 2.06069 R15 2.06412 0.00004 0.00077 0.00000 0.00077 2.06489 R16 2.06816 -0.00056 -0.00147 0.00000 -0.00147 2.06669 R17 2.06122 0.00068 0.00073 0.00000 0.00073 2.06195 R18 2.07264 -0.00137 -0.00163 0.00000 -0.00163 2.07101 R19 2.06972 0.00068 -0.00113 0.00000 -0.00113 2.06860 R20 2.05388 -0.00068 -0.00176 0.00000 -0.00176 2.05212 R21 2.52755 -0.00064 -0.00161 0.00000 -0.00127 2.52628 R22 2.04870 0.00027 0.00112 0.00000 0.00112 2.04982 A1 2.04346 -0.00377 0.01972 0.00000 0.02166 2.06512 A2 1.46964 -0.00081 0.00981 0.00000 0.01044 1.48008 A3 1.98903 0.00160 -0.03073 0.00000 -0.03053 1.95851 A4 1.85570 0.00559 0.12051 0.00000 0.12091 1.97661 A5 1.99571 -0.00095 -0.05807 0.00000 -0.05834 1.93737 A6 2.04798 -0.00130 -0.03845 0.00000 -0.03865 2.00933 A7 2.06704 -0.00289 0.00246 0.00000 0.00305 2.07009 A8 1.51072 0.00098 -0.01180 0.00000 -0.01183 1.49890 A9 1.86996 0.00194 0.04062 0.00000 0.04065 1.91061 A10 2.16529 0.00051 -0.04859 0.00000 -0.04842 2.11687 A11 1.85575 0.00089 0.00090 0.00000 0.00094 1.85669 A12 1.96578 -0.00142 0.02564 0.00000 0.02567 1.99145 A13 1.96387 -0.00177 -0.00828 0.00000 -0.00827 1.95559 A14 2.14769 0.00031 0.00722 0.00000 0.00722 2.15492 A15 2.17136 0.00144 0.00077 0.00000 0.00078 2.17214 A16 1.99908 0.00344 0.00384 0.00000 0.00384 2.00292 A17 2.02083 0.01383 0.01691 0.00000 0.01741 2.03824 A18 2.18583 -0.01105 -0.00582 0.00000 -0.00533 2.18051 A19 2.06948 -0.00231 -0.00613 0.00000 -0.00564 2.06384 A20 2.13115 0.00670 0.00700 0.00000 0.00700 2.13815 A21 1.84137 0.00027 0.00127 0.00000 0.00127 1.84265 A22 1.91999 0.00023 -0.00369 0.00000 -0.00369 1.91630 A23 1.93229 -0.00011 -0.00030 0.00000 -0.00030 1.93199 A24 1.93463 -0.00026 -0.00237 0.00000 -0.00237 1.93226 A25 1.92803 0.00005 0.00286 0.00000 0.00286 1.93089 A26 1.90702 -0.00017 0.00210 0.00000 0.00210 1.90912 A27 1.83605 0.00067 0.00306 0.00000 0.00306 1.83911 A28 1.95650 0.00090 -0.01040 0.00000 -0.01040 1.94610 A29 1.96671 -0.00338 -0.00104 0.00000 -0.00104 1.96567 A30 1.90005 -0.00029 0.00112 0.00000 0.00112 1.90117 A31 1.89856 0.00058 0.00194 0.00000 0.00194 1.90050 A32 1.90332 0.00154 0.00553 0.00000 0.00553 1.90885 A33 2.28322 -0.00006 0.00953 0.00000 0.00971 2.29293 A34 1.65338 0.00022 -0.00446 0.00000 -0.00451 1.64887 A35 2.34535 -0.00025 -0.00421 0.00000 -0.00403 2.34132 A36 1.64302 -0.00050 0.01078 0.00000 0.01108 1.65409 A37 2.30568 -0.00052 -0.01180 0.00000 -0.01193 2.29375 A38 2.33318 0.00106 0.00151 0.00000 0.00138 2.33456 D1 0.45379 -0.00488 -0.24820 0.00000 -0.24808 0.20571 D2 -1.76740 -0.00514 -0.18456 0.00000 -0.18461 -1.95201 D3 2.54994 -0.00408 -0.21072 0.00000 -0.21068 2.33926 D4 2.29321 0.00086 -0.10386 0.00000 -0.10378 2.18942 D5 0.07201 0.00060 -0.04022 0.00000 -0.04031 0.03170 D6 -1.89383 0.00166 -0.06638 0.00000 -0.06638 -1.96021 D7 -1.94111 -0.00075 -0.14459 0.00000 -0.14466 -2.08577 D8 2.12088 -0.00100 -0.08094 0.00000 -0.08118 2.03969 D9 0.15503 0.00005 -0.10710 0.00000 -0.10725 0.04778 D10 -2.88711 0.00275 -0.20455 0.00000 -0.20493 -3.09204 D11 0.38414 -0.00153 -0.29626 0.00000 -0.29664 0.08750 D12 1.79371 0.00195 -0.29391 0.00000 -0.29321 1.50050 D13 -1.21823 -0.00233 -0.38563 0.00000 -0.38492 -1.60315 D14 -0.49498 -0.00035 -0.29581 0.00000 -0.29613 -0.79111 D15 2.77627 -0.00463 -0.38752 0.00000 -0.38785 2.38842 D16 3.10845 0.00100 0.00771 0.00000 0.00803 3.11648 D17 -0.08158 -0.00070 0.04554 0.00000 0.04563 -0.03595 D18 -1.14043 -0.00296 0.04499 0.00000 0.04451 -1.09591 D19 1.95273 -0.00467 0.08283 0.00000 0.08211 2.03484 D20 1.11839 -0.00023 0.04105 0.00000 0.04113 1.15951 D21 -2.07165 -0.00194 0.07889 0.00000 0.07873 -1.99292 D22 -2.16537 0.00043 0.44072 0.00000 0.44081 -1.72456 D23 1.00024 0.00137 0.45067 0.00000 0.45076 1.45100 D24 -0.30698 -0.00027 0.39115 0.00000 0.39114 0.08416 D25 2.85863 0.00067 0.40110 0.00000 0.40109 -3.02347 D26 2.01435 -0.00092 0.38395 0.00000 0.38387 2.39822 D27 -1.10322 0.00002 0.39390 0.00000 0.39382 -0.70940 D28 -0.08262 -0.00075 0.04615 0.00000 0.04628 -0.03635 D29 3.10942 -0.00158 0.03472 0.00000 0.03471 -3.13906 D30 -2.21805 0.00196 0.06613 0.00000 0.06644 -2.15162 D31 0.97399 0.00113 0.05469 0.00000 0.05487 1.02886 D32 1.78743 0.00167 0.08741 0.00000 0.08742 1.87485 D33 -1.30371 0.00084 0.07598 0.00000 0.07585 -1.22786 D34 3.05761 0.00149 -0.01060 0.00000 -0.01059 3.04703 D35 -0.10838 0.00051 -0.02054 0.00000 -0.02055 -0.12893 D36 -3.06661 -0.00012 -0.07016 0.00000 -0.07016 -3.13677 D37 -0.97911 -0.00015 -0.07418 0.00000 -0.07418 -1.05329 D38 1.13043 -0.00028 -0.07417 0.00000 -0.07417 1.05626 D39 -0.05825 -0.00083 -0.01190 0.00000 -0.01188 -0.07013 D40 2.96281 0.00235 0.07337 0.00000 0.07335 3.03616 D41 -2.88832 -0.00123 -0.29117 0.00000 -0.29117 3.10369 D42 -0.82606 -0.00070 -0.29344 0.00000 -0.29343 -1.11949 D43 1.32898 -0.00054 -0.29486 0.00000 -0.29486 1.03411 D44 0.08496 0.00069 -0.04738 0.00000 -0.04741 0.03755 D45 -3.10839 0.00147 -0.03607 0.00000 -0.03603 3.13877 D46 -3.10792 -0.00110 -0.00738 0.00000 -0.00746 -3.11538 D47 -0.01809 -0.00033 0.00393 0.00000 0.00393 -0.01416 Item Value Threshold Converged? Maximum Force 0.013827 0.000450 NO RMS Force 0.002589 0.000300 NO Maximum Displacement 1.498085 0.001800 NO RMS Displacement 0.347420 0.001200 NO Predicted change in Energy=-1.951680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848621 -0.474546 0.353056 2 6 0 -0.329464 -1.222027 -0.396180 3 6 0 -1.433276 -0.390928 -1.026852 4 8 0 -2.524886 -0.323305 -0.243390 5 6 0 0.690606 1.008440 0.646182 6 8 0 1.744512 1.631831 1.236887 7 6 0 -3.558717 0.547598 -0.726622 8 1 0 -4.357207 0.493345 0.014054 9 1 0 -3.175424 1.567648 -0.807614 10 1 0 -3.917481 0.215877 -1.705043 11 6 0 2.918106 0.930115 1.650423 12 1 0 3.588145 1.695021 2.046084 13 1 0 2.695510 0.207572 2.443800 14 1 0 3.416064 0.417142 0.821470 15 6 0 0.474450 -1.369665 1.540768 16 1 0 0.902925 -1.459993 2.534504 17 6 0 -0.547199 -1.957796 0.910292 18 1 0 -1.264074 -2.721121 1.193208 19 1 0 1.825337 -0.683943 -0.097958 20 1 0 0.084499 -1.845490 -1.197585 21 8 0 -1.344550 0.115093 -2.122795 22 8 0 -0.306112 1.653857 0.428229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583656 0.000000 3 C 2.667994 1.518839 0.000000 4 O 3.429165 2.377167 1.345362 0.000000 5 C 1.519914 2.664966 3.044363 3.592251 0.000000 6 O 2.453691 3.887517 4.394815 4.923569 1.359510 7 C 4.651355 3.697139 2.342748 1.435546 4.489288 8 H 5.305881 4.396988 3.227196 2.022522 5.113250 9 H 4.659469 4.006377 2.630431 2.077800 4.168025 10 H 5.237192 4.080999 2.645644 2.089610 5.233630 11 C 2.817623 4.400797 5.277071 5.897775 2.444666 12 H 3.883086 5.460905 6.245702 6.832604 3.290419 13 H 2.871845 4.388588 5.426831 5.895367 2.809352 14 H 2.757949 4.265973 5.252177 6.080878 2.794366 15 C 1.533591 2.102342 3.345148 3.643364 2.549979 16 H 2.394320 3.188153 4.391354 4.556165 3.115125 17 C 2.111601 1.515135 2.644378 2.813145 3.224976 18 H 3.196316 2.376327 3.222901 3.066428 4.246132 19 H 1.096009 2.240901 3.401067 4.367568 2.169220 20 H 2.206322 1.096504 2.109156 3.168031 3.451341 21 O 3.359689 2.408213 1.210381 2.262200 3.550656 22 O 2.422635 2.991807 2.751164 3.046834 1.207276 6 7 8 9 10 6 O 0.000000 7 C 5.758052 0.000000 8 H 6.326329 1.090472 0.000000 9 H 5.328216 1.092691 1.796072 0.000000 10 H 6.535904 1.093645 1.796007 1.784183 0.000000 11 C 1.428544 6.909840 7.469849 6.601478 7.648172 12 H 2.014392 7.751265 8.288654 7.342050 8.520167 13 H 2.095125 7.020153 7.464995 6.847582 7.806703 14 H 2.107635 7.145710 7.815463 6.886603 7.759166 15 C 3.273283 5.008332 5.398756 5.240638 5.686676 16 H 3.457088 5.879763 6.151194 6.080239 6.634652 17 C 4.271303 4.245671 4.618170 4.720967 4.787863 18 H 5.291662 4.431214 4.614181 5.103929 4.905750 19 H 2.674164 5.558772 6.294633 5.529999 6.030950 20 H 4.557857 4.384255 5.164007 4.735893 4.530186 21 O 4.809393 2.653091 3.712856 2.681738 2.608572 22 O 2.204421 3.624490 4.234347 3.125331 4.434030 11 12 13 14 15 11 C 0.000000 12 H 1.091138 0.000000 13 H 1.095931 1.779742 0.000000 14 H 1.094654 1.778277 1.787477 0.000000 15 C 3.357450 4.398039 2.869887 3.516129 0.000000 16 H 3.248873 4.171700 2.449972 3.574072 1.085938 17 C 4.571233 5.633309 4.189944 4.621220 1.336849 18 H 5.570566 6.616173 5.081292 5.647174 2.229282 19 H 2.618428 3.655664 2.830642 2.141996 2.231712 20 H 4.883079 5.944085 4.928704 4.505043 2.806608 21 O 5.750797 6.648850 6.097903 5.605656 4.351432 22 O 3.523229 4.217155 3.894099 3.941916 3.314922 16 17 18 19 20 16 H 0.000000 17 C 2.233547 0.000000 18 H 2.843485 1.084719 0.000000 19 H 2.895334 2.875448 3.919396 0.000000 20 H 3.840171 2.203361 2.881192 2.364083 0.000000 21 O 5.405781 3.759289 4.364225 3.845335 2.596552 22 O 3.948953 3.651650 4.543492 3.207064 3.878309 21 22 21 O 0.000000 22 O 3.154976 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.989473 0.620745 -0.465968 2 6 0 0.495835 1.124911 -0.684239 3 6 0 1.627058 0.115368 -0.594623 4 8 0 2.231864 0.139952 0.606877 5 6 0 -1.201929 -0.778672 0.087777 6 8 0 -2.488488 -1.201598 0.206805 7 6 0 3.229711 -0.874131 0.798525 8 1 0 3.612982 -0.720750 1.807836 9 1 0 2.775060 -1.863236 0.703985 10 1 0 4.031632 -0.771340 0.062037 11 6 0 -3.603958 -0.358219 -0.085046 12 1 0 -4.485901 -0.983157 0.063982 13 1 0 -3.652797 0.495032 0.600988 14 1 0 -3.597893 0.005842 -1.117369 15 6 0 -1.054301 1.713234 0.608354 16 1 0 -1.861564 2.030325 1.261837 17 6 0 0.216222 2.095651 0.444971 18 1 0 0.837139 2.853990 0.909728 19 1 0 -1.619697 0.795031 -1.345557 20 1 0 0.580290 1.597258 -1.670179 21 8 0 1.961137 -0.596200 -1.514994 22 8 0 -0.321294 -1.516194 0.459339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6903188 0.6493523 0.5583852 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.7922819739 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.28D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999536 0.028367 -0.010979 0.001313 Ang= 3.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996336 -0.083598 0.015058 -0.009934 Ang= -9.81 deg. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.702190894 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0090 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 -0.001149160 -0.001256710 0.002800904 2 6 -0.000070468 0.000187993 -0.001648181 3 6 0.000544079 0.001076547 0.001290404 4 8 0.000341541 -0.000305564 0.000607745 5 6 -0.000142646 0.000286067 -0.000932200 6 8 0.000823890 0.001796155 0.000279905 7 6 -0.000990420 0.000156192 -0.000307821 8 1 -0.000042175 0.000026299 0.000047492 9 1 -0.000018115 -0.000011807 0.000042731 10 1 0.000105312 0.000148437 0.000133866 11 6 0.000477590 -0.000439122 0.001180267 12 1 -0.000047339 0.000089961 0.000035191 13 1 0.000193165 0.000198012 -0.000448508 14 1 0.000013064 0.000589965 -0.000739481 15 6 -0.000146183 -0.000622630 -0.000690494 16 1 0.000127741 -0.000409002 -0.000265636 17 6 0.000212430 -0.000098003 0.000390782 18 1 -0.000300439 0.000096767 0.000005232 19 1 0.000104959 0.000340077 0.000396435 20 1 -0.000493369 -0.000224949 -0.000283854 21 8 0.000569467 -0.000325093 -0.000929691 22 8 -0.000112925 -0.001299593 -0.000965088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800904 RMS 0.000700055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004227976 RMS 0.000843209 Search for a local minimum. Step number 46 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 44 46 ITU= 0 -1 1 1 1 0 0 -1 -1 0 -1 1 -1 1 1 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 0 ITU= -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00247 0.00284 0.00537 0.01096 Eigenvalues --- 0.01291 0.01666 0.01915 0.02138 0.03475 Eigenvalues --- 0.03884 0.04558 0.05247 0.05782 0.06737 Eigenvalues --- 0.07284 0.08201 0.09414 0.09858 0.10209 Eigenvalues --- 0.10521 0.10780 0.13552 0.14283 0.15919 Eigenvalues --- 0.16041 0.16077 0.16230 0.16499 0.16740 Eigenvalues --- 0.17917 0.20584 0.22538 0.23766 0.25269 Eigenvalues --- 0.26454 0.27462 0.28074 0.29927 0.30966 Eigenvalues --- 0.31947 0.32137 0.32581 0.33622 0.33790 Eigenvalues --- 0.34079 0.34208 0.34297 0.34421 0.35974 Eigenvalues --- 0.37562 0.37961 0.39785 0.40441 0.47935 Eigenvalues --- 0.51156 0.51244 0.81713 1.01138 1.03446 RFO step: Lambda=-4.06295066D-04 EMin= 2.91479219D-04 Quartic linear search produced a step of 0.10319. Iteration 1 RMS(Cart)= 0.08993643 RMS(Int)= 0.00563063 Iteration 2 RMS(Cart)= 0.00705295 RMS(Int)= 0.00011023 Iteration 3 RMS(Cart)= 0.00004848 RMS(Int)= 0.00010545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99268 0.00003 -0.00043 -0.00623 -0.00651 2.98617 R2 2.87222 0.00076 -0.00014 0.00362 0.00348 2.87570 R3 2.89807 0.00008 0.00034 0.00100 0.00145 2.89952 R4 2.07116 -0.00013 -0.00040 -0.00300 -0.00340 2.06775 R5 2.87019 -0.00032 -0.00028 -0.00473 -0.00500 2.86519 R6 2.86319 0.00012 -0.00018 0.00160 0.00129 2.86448 R7 2.07209 0.00015 0.00012 0.00055 0.00067 2.07276 R8 2.54237 0.00080 -0.00021 -0.00176 -0.00196 2.54041 R9 2.28729 0.00075 0.00006 0.00101 0.00107 2.28836 R10 2.71279 0.00090 -0.00007 -0.00065 -0.00072 2.71207 R11 2.56910 0.00229 -0.00009 -0.00424 -0.00433 2.56477 R12 2.28142 -0.00043 0.00001 0.00059 0.00060 2.28202 R13 2.69956 0.00032 -0.00009 -0.00168 -0.00178 2.69778 R14 2.06069 0.00006 -0.00002 -0.00052 -0.00054 2.06015 R15 2.06489 -0.00002 -0.00003 -0.00036 -0.00039 2.06450 R16 2.06669 -0.00020 0.00006 0.00072 0.00078 2.06747 R17 2.06195 0.00005 -0.00003 -0.00012 -0.00015 2.06180 R18 2.07101 -0.00049 0.00007 0.00053 0.00060 2.07161 R19 2.06860 0.00029 0.00005 0.00111 0.00116 2.06976 R20 2.05212 -0.00016 0.00008 0.00071 0.00078 2.05291 R21 2.52628 0.00007 0.00010 0.00101 0.00096 2.52724 R22 2.04982 0.00013 -0.00005 -0.00029 -0.00034 2.04949 A1 2.06512 -0.00188 -0.00066 -0.02212 -0.02318 2.04194 A2 1.48008 -0.00004 -0.00036 -0.00172 -0.00235 1.47774 A3 1.95851 0.00056 0.00136 0.01373 0.01508 1.97358 A4 1.97661 0.00139 -0.00520 -0.01967 -0.02524 1.95137 A5 1.93737 0.00020 0.00250 0.01242 0.01520 1.95257 A6 2.00933 -0.00032 0.00165 0.01358 0.01525 2.02458 A7 2.07009 -0.00089 -0.00005 -0.00129 -0.00149 2.06860 A8 1.49890 0.00005 0.00051 0.00409 0.00470 1.50360 A9 1.91061 0.00060 -0.00176 -0.00625 -0.00803 1.90258 A10 2.11687 0.00042 0.00213 0.00842 0.01050 2.12736 A11 1.85669 0.00011 -0.00003 0.00266 0.00266 1.85935 A12 1.99145 -0.00032 -0.00111 -0.00958 -0.01071 1.98074 A13 1.95559 -0.00024 0.00036 0.00403 0.00439 1.95998 A14 2.15492 -0.00073 -0.00031 -0.00149 -0.00180 2.15311 A15 2.17214 0.00096 -0.00003 -0.00256 -0.00259 2.16954 A16 2.00292 0.00104 -0.00017 -0.00280 -0.00297 1.99995 A17 2.03824 0.00423 -0.00068 0.00493 0.00407 2.04231 A18 2.18051 -0.00381 0.00030 -0.01282 -0.01268 2.16783 A19 2.06384 -0.00041 0.00032 0.00699 0.00713 2.07097 A20 2.13815 0.00164 -0.00030 -0.00902 -0.00933 2.12882 A21 1.84265 0.00003 -0.00006 -0.00180 -0.00185 1.84079 A22 1.91630 -0.00005 0.00016 0.00344 0.00360 1.91990 A23 1.93199 0.00008 0.00001 0.00008 0.00009 1.93208 A24 1.93226 -0.00005 0.00010 0.00117 0.00127 1.93353 A25 1.93089 0.00004 -0.00012 -0.00144 -0.00157 1.92932 A26 1.90912 -0.00005 -0.00009 -0.00136 -0.00146 1.90767 A27 1.83911 -0.00012 -0.00013 0.00019 0.00005 1.83916 A28 1.94610 0.00058 0.00045 0.00547 0.00592 1.95202 A29 1.96567 -0.00108 0.00005 -0.00421 -0.00417 1.96150 A30 1.90117 0.00011 -0.00005 0.00105 0.00099 1.90216 A31 1.90050 0.00001 -0.00008 -0.00080 -0.00089 1.89961 A32 1.90885 0.00049 -0.00024 -0.00160 -0.00183 1.90702 A33 2.29293 0.00012 -0.00040 -0.00070 -0.00116 2.29177 A34 1.64887 0.00005 0.00019 0.00219 0.00250 1.65136 A35 2.34132 -0.00018 0.00020 -0.00148 -0.00135 2.33998 A36 1.65409 -0.00008 -0.00044 -0.00513 -0.00565 1.64844 A37 2.29375 -0.00009 0.00050 0.00580 0.00634 2.30009 A38 2.33456 0.00018 -0.00008 -0.00057 -0.00061 2.33395 D1 0.20571 -0.00089 0.01080 0.04563 0.05635 0.26206 D2 -1.95201 -0.00117 0.00802 0.03363 0.04159 -1.91042 D3 2.33926 -0.00090 0.00917 0.04286 0.05194 2.39121 D4 2.18942 0.00042 0.00452 0.01915 0.02368 2.21310 D5 0.03170 0.00014 0.00174 0.00716 0.00892 0.04062 D6 -1.96021 0.00041 0.00289 0.01639 0.01927 -1.94094 D7 -2.08577 0.00011 0.00628 0.03442 0.04076 -2.04502 D8 2.03969 -0.00017 0.00349 0.02242 0.02600 2.06569 D9 0.04778 0.00010 0.00464 0.03165 0.03635 0.08413 D10 -3.09204 0.00079 0.00885 0.00747 0.01666 -3.07538 D11 0.08750 0.00037 0.01284 0.03608 0.04915 0.13665 D12 1.50050 0.00095 0.01285 0.03231 0.04490 1.54540 D13 -1.60315 0.00052 0.01684 0.06092 0.07739 -1.52575 D14 -0.79111 -0.00002 0.01283 0.01941 0.03231 -0.75880 D15 2.38842 -0.00045 0.01681 0.04801 0.06481 2.45323 D16 3.11648 0.00041 -0.00030 -0.00895 -0.00930 3.10718 D17 -0.03595 -0.00016 -0.00197 -0.00814 -0.01014 -0.04609 D18 -1.09591 -0.00149 -0.00201 -0.03654 -0.03842 -1.13433 D19 2.03484 -0.00206 -0.00367 -0.03573 -0.03926 1.99558 D20 1.15951 -0.00016 -0.00178 -0.02462 -0.02647 1.13304 D21 -1.99292 -0.00073 -0.00345 -0.02381 -0.02731 -2.02024 D22 -1.72456 0.00011 -0.01915 -0.08097 -0.10017 -1.82474 D23 1.45100 0.00045 -0.01958 -0.08021 -0.09984 1.35116 D24 0.08416 -0.00019 -0.01701 -0.07038 -0.08736 -0.00321 D25 -3.02347 0.00014 -0.01744 -0.06962 -0.08703 -3.11050 D26 2.39822 -0.00014 -0.01670 -0.07389 -0.09058 2.30765 D27 -0.70940 0.00019 -0.01713 -0.07313 -0.09024 -0.79965 D28 -0.03635 -0.00016 -0.00199 -0.00819 -0.01020 -0.04655 D29 -3.13906 -0.00051 -0.00151 -0.01061 -0.01214 3.13199 D30 -2.15162 0.00076 -0.00284 -0.01175 -0.01466 -2.16627 D31 1.02886 0.00041 -0.00236 -0.01418 -0.01659 1.01227 D32 1.87485 0.00050 -0.00380 -0.01400 -0.01778 1.85707 D33 -1.22786 0.00015 -0.00332 -0.01643 -0.01971 -1.24757 D34 3.04703 0.00030 0.00046 0.01306 0.01352 3.06055 D35 -0.12893 -0.00008 0.00089 0.01231 0.01321 -0.11572 D36 -3.13677 -0.00002 0.00305 0.04216 0.04521 -3.09156 D37 -1.05329 -0.00008 0.00323 0.04431 0.04754 -1.00575 D38 1.05626 -0.00012 0.00322 0.04491 0.04814 1.10439 D39 -0.07013 0.00131 0.00052 0.05243 0.05309 -0.01703 D40 3.03616 0.00162 -0.00319 0.02536 0.02202 3.05818 D41 3.10369 0.00017 0.01266 0.12262 0.13528 -3.04421 D42 -1.11949 0.00054 0.01276 0.12684 0.13961 -0.97988 D43 1.03411 0.00082 0.01282 0.12575 0.13856 1.17268 D44 0.03755 0.00016 0.00206 0.00838 0.01044 0.04799 D45 3.13877 0.00052 0.00157 0.01113 0.01269 -3.13173 D46 -3.11538 -0.00043 0.00031 0.00924 0.00956 -3.10582 D47 -0.01416 -0.00008 -0.00017 0.01199 0.01181 -0.00235 Item Value Threshold Converged? Maximum Force 0.004228 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.407716 0.001800 NO RMS Displacement 0.091928 0.001200 NO Predicted change in Energy=-2.446551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851889 -0.494276 0.390248 2 6 0 -0.344648 -1.215248 -0.348378 3 6 0 -1.417311 -0.360188 -0.994216 4 8 0 -2.554806 -0.341713 -0.277996 5 6 0 0.676209 0.982957 0.710657 6 8 0 1.733341 1.621729 1.273223 7 6 0 -3.568374 0.536203 -0.789508 8 1 0 -4.391964 0.475374 -0.077815 9 1 0 -3.183013 1.556664 -0.850144 10 1 0 -3.894528 0.213209 -1.782616 11 6 0 2.952898 0.943761 1.575045 12 1 0 3.567355 1.674800 2.102710 13 1 0 2.787900 0.078815 2.228046 14 1 0 3.484210 0.619906 0.673693 15 6 0 0.466645 -1.384996 1.578719 16 1 0 0.905311 -1.491619 2.566830 17 6 0 -0.580388 -1.942099 0.960749 18 1 0 -1.319744 -2.678853 1.255331 19 1 0 1.824402 -0.699300 -0.067437 20 1 0 0.059541 -1.858965 -1.139174 21 8 0 -1.268817 0.206503 -2.054031 22 8 0 -0.355721 1.592058 0.560983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580211 0.000000 3 C 2.661576 1.516193 0.000000 4 O 3.474967 2.377566 1.344324 0.000000 5 C 1.521756 2.644959 3.015535 3.629276 0.000000 6 O 2.456437 3.872476 4.358427 4.964836 1.357218 7 C 4.689609 3.695212 2.339337 1.435165 4.523999 8 H 5.353251 4.394562 3.222812 2.020606 5.154193 9 H 4.693119 3.998949 2.610132 2.079864 4.202242 10 H 5.267860 4.086463 2.662136 2.089659 5.263132 11 C 2.808190 4.385736 5.234511 5.951555 2.435573 12 H 3.874426 5.446464 6.211201 6.871313 3.282558 13 H 2.730215 4.257395 5.315966 5.916216 2.753031 14 H 2.872431 4.367215 5.269479 6.188711 2.831614 15 C 1.534360 2.097787 3.349554 3.696620 2.530741 16 H 2.394798 3.183899 4.399518 4.624688 3.101837 17 C 2.114966 1.515817 2.650428 2.827376 3.193358 18 H 3.199490 2.380091 3.232056 3.055928 4.205870 19 H 1.094209 2.247200 3.388601 4.398826 2.180313 20 H 2.197572 1.096858 2.109131 3.143007 3.446545 21 O 3.311039 2.405144 1.210949 2.260223 3.468358 22 O 2.416664 2.950937 2.712357 3.046200 1.207596 6 7 8 9 10 6 O 0.000000 7 C 5.791495 0.000000 8 H 6.376425 1.090186 0.000000 9 H 5.355694 1.092484 1.796453 0.000000 10 H 6.557057 1.094059 1.795138 1.783432 0.000000 11 C 1.427605 6.948683 7.543098 6.626205 7.661255 12 H 2.013572 7.783313 8.339309 7.368906 8.538835 13 H 2.098658 7.051033 7.551470 6.878307 7.794763 14 H 2.104431 7.203257 7.913265 6.903004 7.787466 15 C 3.276926 5.057755 5.459960 5.279465 5.733469 16 H 3.471598 5.949027 6.238937 6.138578 6.697953 17 C 4.260500 4.258338 4.631512 4.721688 4.811957 18 H 5.274150 4.424284 4.600539 5.083739 4.921652 19 H 2.681947 5.579417 6.326387 5.547632 6.039924 20 H 4.553735 4.361292 5.137267 4.718498 4.510276 21 O 4.699621 2.644935 3.705640 2.633710 2.639710 22 O 2.207339 3.641400 4.236308 3.160081 4.462828 11 12 13 14 15 11 C 0.000000 12 H 1.091058 0.000000 13 H 1.096250 1.780569 0.000000 14 H 1.095267 1.778146 1.787076 0.000000 15 C 3.406549 4.387633 2.820035 3.734221 0.000000 16 H 3.332765 4.162702 2.474910 3.833175 1.086352 17 C 4.603222 5.620481 4.127409 4.813235 1.337359 18 H 5.610794 6.599703 5.042187 5.856457 2.229312 19 H 2.582809 3.658384 2.608263 2.246006 2.241320 20 H 4.857342 5.941554 4.747326 4.599962 2.788785 21 O 5.615747 6.543925 5.899953 5.495693 4.329154 22 O 3.520734 4.215957 3.866699 3.962682 3.251911 16 17 18 19 20 16 H 0.000000 17 C 2.233770 0.000000 18 H 2.842609 1.084542 0.000000 19 H 2.900321 2.895641 3.943856 0.000000 20 H 3.818997 2.196839 2.882412 2.368159 0.000000 21 O 5.381711 3.765544 4.390871 3.786164 2.620621 22 O 3.888790 3.563784 4.433073 3.224620 3.869436 21 22 21 O 0.000000 22 O 3.097064 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.003648 0.626942 -0.469293 2 6 0 0.485912 1.107270 -0.687388 3 6 0 1.597676 0.079831 -0.602588 4 8 0 2.287265 0.168250 0.548002 5 6 0 -1.202092 -0.747896 0.152142 6 8 0 -2.478707 -1.194131 0.266896 7 6 0 3.284184 -0.848625 0.726381 8 1 0 3.709067 -0.669194 1.714200 9 1 0 2.822383 -1.837465 0.676810 10 1 0 4.057336 -0.771554 -0.043853 11 6 0 -3.594556 -0.409065 -0.153352 12 1 0 -4.476866 -0.973822 0.151582 13 1 0 -3.611446 0.571182 0.337153 14 1 0 -3.621454 -0.270174 -1.239444 15 6 0 -1.057635 1.741579 0.583764 16 1 0 -1.866354 2.086956 1.221611 17 6 0 0.222674 2.096397 0.430661 18 1 0 0.854146 2.844616 0.897182 19 1 0 -1.634094 0.770141 -1.352087 20 1 0 0.569034 1.576276 -1.675427 21 8 0 1.851441 -0.701762 -1.492033 22 8 0 -0.309605 -1.423052 0.605924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7075588 0.6499859 0.5596300 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.9088997239 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.36D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.017388 -0.005401 -0.000263 Ang= 2.09 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=206216512. 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) = -611.702404105 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0090 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 -0.002871660 0.000268774 0.003736796 2 6 0.000267557 -0.001970320 -0.001953779 3 6 0.000300427 0.002246335 0.000041842 4 8 0.000171402 -0.000724428 0.000800725 5 6 -0.001365427 -0.001409498 -0.000352213 6 8 0.000655467 0.002491982 -0.000101397 7 6 -0.001521388 0.000152802 -0.000296384 8 1 -0.000305365 0.000116038 0.000087005 9 1 0.000071747 -0.000063837 0.000208878 10 1 0.000240867 0.000148461 0.000206880 11 6 0.001390533 -0.001351279 0.001536340 12 1 0.000052244 0.000107023 0.000084909 13 1 0.000329110 0.000847319 -0.000381414 14 1 -0.000505885 0.000637430 -0.000980400 15 6 0.000416258 -0.001723586 -0.000414398 16 1 0.000032525 -0.000083609 -0.000294984 17 6 0.001015790 0.001113638 0.000413870 18 1 -0.000344483 0.000081004 -0.000279262 19 1 0.000862517 0.000045216 0.000377799 20 1 -0.000810596 -0.000137559 -0.000694940 21 8 0.000855458 -0.000963230 -0.000958423 22 8 0.001062903 0.000171323 -0.000787450 ------------------------------------------------------------------- Cartesian Forces: Max 0.003736796 RMS 0.001036649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003192784 RMS 0.000840009 Search for a local minimum. Step number 47 out of a maximum of 117 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 46 47 DE= -2.13D-04 DEPred=-2.45D-04 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 7.6543D-01 1.1867D+00 Trust test= 8.71D-01 RLast= 3.96D-01 DXMaxT set to 7.65D-01 ITU= 1 0 -1 1 1 1 0 0 -1 -1 0 -1 1 -1 1 1 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 1 ITU= 0 -1 1 1 1 0 0 Eigenvalues --- 0.00051 0.00259 0.00288 0.00602 0.01092 Eigenvalues --- 0.01272 0.01442 0.01835 0.02131 0.03450 Eigenvalues --- 0.03895 0.04738 0.05351 0.05709 0.06681 Eigenvalues --- 0.07053 0.07822 0.09775 0.09960 0.10234 Eigenvalues --- 0.10518 0.10757 0.12892 0.14174 0.15905 Eigenvalues --- 0.16038 0.16074 0.16235 0.16460 0.16809 Eigenvalues --- 0.17427 0.20472 0.22581 0.24359 0.25309 Eigenvalues --- 0.26364 0.27466 0.28186 0.29920 0.31126 Eigenvalues --- 0.31980 0.32387 0.32652 0.33783 0.33836 Eigenvalues --- 0.34169 0.34216 0.34363 0.34405 0.35915 Eigenvalues --- 0.37554 0.37963 0.38673 0.40496 0.48013 Eigenvalues --- 0.50628 0.51311 0.69288 1.00943 1.02995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 RFO step: Lambda=-1.37785466D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90862 0.09138 Iteration 1 RMS(Cart)= 0.03242396 RMS(Int)= 0.00056935 Iteration 2 RMS(Cart)= 0.00083485 RMS(Int)= 0.00002913 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98617 0.00149 0.00059 -0.00050 0.00007 2.98624 R2 2.87570 0.00105 -0.00032 0.00494 0.00462 2.88033 R3 2.89952 0.00004 -0.00013 -0.00345 -0.00358 2.89594 R4 2.06775 0.00060 0.00031 0.00104 0.00135 2.06910 R5 2.86519 0.00061 0.00046 -0.00027 0.00019 2.86538 R6 2.86448 -0.00029 -0.00012 0.00390 0.00379 2.86827 R7 2.07276 0.00028 -0.00006 -0.00010 -0.00016 2.07260 R8 2.54041 0.00167 0.00018 0.00126 0.00144 2.54184 R9 2.28836 0.00049 -0.00010 0.00095 0.00086 2.28922 R10 2.71207 0.00121 0.00007 0.00148 0.00155 2.71361 R11 2.56477 0.00285 0.00040 0.00004 0.00044 2.56521 R12 2.28202 -0.00072 -0.00006 -0.00009 -0.00015 2.28188 R13 2.69778 0.00102 0.00016 0.00100 0.00117 2.69895 R14 2.06015 0.00028 0.00005 0.00032 0.00037 2.06053 R15 2.06450 -0.00005 0.00004 0.00009 0.00013 2.06462 R16 2.06747 -0.00030 -0.00007 -0.00068 -0.00075 2.06672 R17 2.06180 0.00014 0.00001 0.00041 0.00042 2.06222 R18 2.07161 -0.00094 -0.00006 -0.00130 -0.00135 2.07026 R19 2.06976 0.00037 -0.00011 0.00055 0.00045 2.07020 R20 2.05291 -0.00025 -0.00007 0.00006 -0.00001 2.05290 R21 2.52724 -0.00028 -0.00009 0.00042 0.00036 2.52760 R22 2.04949 0.00010 0.00003 0.00004 0.00007 2.04955 A1 2.04194 -0.00032 0.00212 -0.00689 -0.00490 2.03704 A2 1.47774 -0.00009 0.00021 0.00385 0.00409 1.48183 A3 1.97358 0.00008 -0.00138 0.00086 -0.00056 1.97302 A4 1.95137 0.00145 0.00231 0.01922 0.02162 1.97299 A5 1.95257 -0.00049 -0.00139 -0.01090 -0.01238 1.94019 A6 2.02458 -0.00048 -0.00139 -0.00163 -0.00301 2.02157 A7 2.06860 -0.00023 0.00014 0.00428 0.00438 2.07298 A8 1.50360 -0.00055 -0.00043 -0.00338 -0.00382 1.49977 A9 1.90258 0.00087 0.00073 0.00847 0.00920 1.91178 A10 2.12736 0.00049 -0.00096 -0.00836 -0.00931 2.11805 A11 1.85935 -0.00047 -0.00024 -0.00004 -0.00035 1.85900 A12 1.98074 0.00001 0.00098 0.00074 0.00173 1.98246 A13 1.95998 -0.00099 -0.00040 -0.00070 -0.00113 1.95885 A14 2.15311 -0.00090 0.00016 -0.00178 -0.00165 2.15146 A15 2.16954 0.00186 0.00024 0.00202 0.00223 2.17177 A16 1.99995 0.00203 0.00027 0.00528 0.00555 2.00550 A17 2.04231 0.00319 -0.00037 0.00631 0.00593 2.04824 A18 2.16783 -0.00124 0.00116 -0.00651 -0.00536 2.16247 A19 2.07097 -0.00187 -0.00065 0.00075 0.00009 2.07106 A20 2.12882 0.00180 0.00085 -0.00082 0.00003 2.12885 A21 1.84079 0.00036 0.00017 0.00138 0.00155 1.84234 A22 1.91990 -0.00033 -0.00033 -0.00074 -0.00107 1.91883 A23 1.93208 -0.00004 -0.00001 0.00042 0.00041 1.93249 A24 1.93353 -0.00010 -0.00012 -0.00120 -0.00132 1.93221 A25 1.92932 0.00005 0.00014 0.00061 0.00076 1.93008 A26 1.90767 0.00007 0.00013 -0.00043 -0.00030 1.90737 A27 1.83916 0.00009 0.00000 0.00297 0.00297 1.84213 A28 1.95202 0.00075 -0.00054 0.00064 0.00010 1.95212 A29 1.96150 -0.00186 0.00038 -0.00560 -0.00522 1.95628 A30 1.90216 -0.00004 -0.00009 0.00042 0.00033 1.90249 A31 1.89961 0.00031 0.00008 0.00074 0.00082 1.90044 A32 1.90702 0.00075 0.00017 0.00102 0.00119 1.90821 A33 2.29177 0.00001 0.00011 0.00122 0.00130 2.29307 A34 1.65136 -0.00010 -0.00023 -0.00142 -0.00168 1.64969 A35 2.33998 0.00008 0.00012 0.00035 0.00045 2.34042 A36 1.64844 0.00070 0.00052 0.00135 0.00186 1.65030 A37 2.30009 -0.00077 -0.00058 -0.00090 -0.00149 2.29860 A38 2.33395 0.00007 0.00006 -0.00022 -0.00017 2.33377 D1 0.26206 -0.00096 -0.00515 -0.03752 -0.04268 0.21938 D2 -1.91042 -0.00113 -0.00380 -0.02687 -0.03065 -1.94107 D3 2.39121 -0.00103 -0.00475 -0.02713 -0.03185 2.35936 D4 2.21310 0.00059 -0.00216 -0.01460 -0.01679 2.19631 D5 0.04062 0.00041 -0.00082 -0.00395 -0.00476 0.03586 D6 -1.94094 0.00052 -0.00176 -0.00421 -0.00596 -1.94690 D7 -2.04502 0.00003 -0.00372 -0.01464 -0.01838 -2.06340 D8 2.06569 -0.00014 -0.00238 -0.00399 -0.00635 2.05934 D9 0.08413 -0.00003 -0.00332 -0.00426 -0.00755 0.07658 D10 -3.07538 0.00159 -0.00152 -0.01586 -0.01748 -3.09286 D11 0.13665 0.00034 -0.00449 -0.02533 -0.02990 0.10675 D12 1.54540 0.00106 -0.00410 -0.02796 -0.03205 1.51334 D13 -1.52575 -0.00019 -0.00707 -0.03743 -0.04447 -1.57023 D14 -0.75880 0.00087 -0.00295 -0.03317 -0.03607 -0.79487 D15 2.45323 -0.00038 -0.00592 -0.04264 -0.04848 2.40475 D16 3.10718 -0.00002 0.00085 -0.00785 -0.00703 3.10015 D17 -0.04609 -0.00047 0.00093 0.00444 0.00537 -0.04072 D18 -1.13433 -0.00026 0.00351 -0.01186 -0.00833 -1.14266 D19 1.99558 -0.00071 0.00359 0.00044 0.00407 1.99965 D20 1.13304 -0.00002 0.00242 -0.01053 -0.00807 1.12497 D21 -2.02024 -0.00046 0.00250 0.00176 0.00432 -2.01591 D22 -1.82474 0.00010 0.00915 0.05259 0.06177 -1.76297 D23 1.35116 0.00086 0.00912 0.06681 0.07594 1.42710 D24 -0.00321 -0.00049 0.00798 0.04524 0.05320 0.04999 D25 -3.11050 0.00027 0.00795 0.05946 0.06738 -3.04312 D26 2.30765 -0.00051 0.00828 0.03821 0.04650 2.35415 D27 -0.79965 0.00024 0.00825 0.05243 0.06068 -0.73896 D28 -0.04655 -0.00048 0.00093 0.00457 0.00549 -0.04106 D29 3.13199 -0.00039 0.00111 -0.00116 -0.00004 3.13195 D30 -2.16627 0.00003 0.00134 0.00422 0.00553 -2.16074 D31 1.01227 0.00012 0.00152 -0.00151 0.00000 1.01227 D32 1.85707 0.00023 0.00162 0.01241 0.01402 1.87109 D33 -1.24757 0.00032 0.00180 0.00668 0.00849 -1.23909 D34 3.06055 0.00037 -0.00124 0.00797 0.00675 3.06730 D35 -0.11572 -0.00046 -0.00121 -0.00649 -0.00771 -0.12344 D36 -3.09156 -0.00009 -0.00413 -0.02754 -0.03167 -3.12322 D37 -1.00575 -0.00018 -0.00434 -0.02856 -0.03290 -1.03865 D38 1.10439 -0.00034 -0.00440 -0.02931 -0.03371 1.07068 D39 -0.01703 0.00083 -0.00485 0.05801 0.05313 0.03610 D40 3.05818 0.00201 -0.00201 0.06661 0.06463 3.12281 D41 -3.04421 -0.00025 -0.01236 -0.01153 -0.02389 -3.06810 D42 -0.97988 0.00016 -0.01276 -0.00889 -0.02165 -1.00153 D43 1.17268 0.00032 -0.01266 -0.01125 -0.02391 1.14876 D44 0.04799 0.00052 -0.00095 -0.00468 -0.00562 0.04237 D45 -3.13173 0.00040 -0.00116 0.00121 0.00005 -3.13168 D46 -3.10582 0.00005 -0.00087 0.00819 0.00734 -3.09848 D47 -0.00235 -0.00007 -0.00108 0.01408 0.01301 0.01066 Item Value Threshold Converged? Maximum Force 0.003193 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.180207 0.001800 NO RMS Displacement 0.032540 0.001200 NO Predicted change in Energy=-1.897015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851285 -0.505508 0.394310 2 6 0 -0.335724 -1.223697 -0.362264 3 6 0 -1.414440 -0.372037 -1.002726 4 8 0 -2.530011 -0.315337 -0.253365 5 6 0 0.679757 0.981189 0.683278 6 8 0 1.715433 1.624084 1.280545 7 6 0 -3.554930 0.553868 -0.759400 8 1 0 -4.368484 0.499199 -0.035466 9 1 0 -3.173526 1.574848 -0.835559 10 1 0 -3.893618 0.220410 -1.744385 11 6 0 2.940486 0.958841 1.591217 12 1 0 3.544963 1.693632 2.125616 13 1 0 2.779764 0.090090 2.239007 14 1 0 3.478656 0.644750 0.690191 15 6 0 0.455116 -1.396065 1.576851 16 1 0 0.886152 -1.507890 2.567736 17 6 0 -0.580412 -1.957822 0.943484 18 1 0 -1.320665 -2.697928 1.227338 19 1 0 1.830203 -0.711326 -0.050899 20 1 0 0.068906 -1.863205 -1.156124 21 8 0 -1.292522 0.147839 -2.090090 22 8 0 -0.336001 1.596789 0.465621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580249 0.000000 3 C 2.665153 1.516293 0.000000 4 O 3.448016 2.377367 1.345086 0.000000 5 C 1.524202 2.643081 3.009899 3.586208 0.000000 6 O 2.463195 3.875038 4.358203 4.913047 1.357449 7 C 4.676330 3.698749 2.344825 1.435983 4.494052 8 H 5.332929 4.397536 3.228160 2.022605 5.121879 9 H 4.694632 4.013600 2.629199 2.079870 4.184147 10 H 5.255006 4.080970 2.654689 2.090356 5.233364 11 C 2.818096 4.394668 5.240721 5.912051 2.436339 12 H 3.884526 5.455280 6.216848 6.826480 3.285928 13 H 2.734351 4.266018 5.321067 5.879627 2.761228 14 H 2.883352 4.375871 5.276573 6.157609 2.819056 15 C 1.532464 2.101263 3.346355 3.664512 2.549563 16 H 2.393692 3.187263 4.396713 4.588133 3.128784 17 C 2.112004 1.517824 2.645383 2.816228 3.208351 18 H 3.196562 2.381240 3.223624 3.054790 4.222984 19 H 1.094921 2.247378 3.398353 4.382838 2.174201 20 H 2.204383 1.096772 2.108893 3.156777 3.441964 21 O 3.345896 2.404570 1.211402 2.262624 3.503702 22 O 2.415447 2.939478 2.682415 2.997807 1.207519 6 7 8 9 10 6 O 0.000000 7 C 5.751823 0.000000 8 H 6.325449 1.090384 0.000000 9 H 5.327499 1.092552 1.795855 0.000000 10 H 6.525485 1.093663 1.795446 1.782975 0.000000 11 C 1.428223 6.919526 7.501894 6.606803 7.640452 12 H 2.016473 7.747959 8.289728 7.343076 8.513506 13 H 2.098712 7.023809 7.512527 6.862881 7.772930 14 H 2.101563 7.181985 7.881965 6.887999 7.775452 15 C 3.285955 5.033962 5.427588 5.273812 5.705707 16 H 3.486234 5.919788 6.198086 6.129166 6.665404 17 C 4.267852 4.249254 4.620042 4.729587 4.790268 18 H 5.282094 4.417380 4.594072 5.093649 4.895705 19 H 2.690735 5.576948 6.315800 5.556940 6.041370 20 H 4.561753 4.373994 5.150462 4.736701 4.515429 21 O 4.752712 2.655953 3.715706 2.673645 2.624972 22 O 2.207538 3.598593 4.209123 3.121715 4.408536 11 12 13 14 15 11 C 0.000000 12 H 1.091280 0.000000 13 H 1.095533 1.780375 0.000000 14 H 1.095504 1.779043 1.787437 0.000000 15 C 3.423866 4.403922 2.837446 3.754050 0.000000 16 H 3.355389 4.185031 2.499473 3.857475 1.086347 17 C 4.617705 5.634649 4.142838 4.828413 1.337550 18 H 5.626880 6.615667 5.060637 5.873289 2.229440 19 H 2.592051 3.668984 2.605303 2.259548 2.238147 20 H 4.874197 5.958513 4.763510 4.617912 2.799380 21 O 5.668166 6.600221 5.943731 5.544459 4.345611 22 O 3.522685 4.222185 3.888834 3.938073 3.289053 16 17 18 19 20 16 H 0.000000 17 C 2.234154 0.000000 18 H 2.843044 1.084577 0.000000 19 H 2.895340 2.890262 3.938077 0.000000 20 H 3.829004 2.199755 2.882458 2.377081 0.000000 21 O 5.402166 3.760782 4.370871 3.827255 2.601937 22 O 3.943548 3.594905 4.471507 3.207276 3.842598 21 22 21 O 0.000000 22 O 3.089668 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.004868 0.641009 -0.459070 2 6 0 0.485191 1.113921 -0.689861 3 6 0 1.598612 0.088591 -0.599647 4 8 0 2.245142 0.141671 0.578673 5 6 0 -1.198415 -0.752386 0.127599 6 8 0 -2.473042 -1.194688 0.277143 7 6 0 3.248863 -0.868438 0.763794 8 1 0 3.655785 -0.697140 1.760795 9 1 0 2.796028 -1.860450 0.696548 10 1 0 4.033506 -0.777544 0.007373 11 6 0 -3.597055 -0.416111 -0.135449 12 1 0 -4.475849 -0.983644 0.175225 13 1 0 -3.614891 0.564601 0.352485 14 1 0 -3.628051 -0.281120 -1.222162 15 6 0 -1.048138 1.748700 0.599038 16 1 0 -1.852008 2.097568 1.241093 17 6 0 0.230491 2.104022 0.432021 18 1 0 0.867692 2.849919 0.894535 19 1 0 -1.643464 0.793196 -1.335361 20 1 0 0.572401 1.582730 -1.677546 21 8 0 1.896477 -0.650964 -1.511693 22 8 0 -0.293482 -1.451515 0.515434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6915515 0.6530612 0.5611158 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.9623016431 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.22D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006509 0.001842 -0.000012 Ang= -0.78 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=206216512. 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) = -611.702629776 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0090 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 -0.001304135 0.002153537 0.002497525 2 6 -0.000221165 -0.002985512 -0.000215307 3 6 -0.000427236 0.001587688 -0.001674768 4 8 -0.000126587 -0.000497543 0.000724343 5 6 -0.001368850 -0.002151997 -0.000778840 6 8 0.000595270 0.002102829 -0.000252075 7 6 -0.000483637 0.000017275 -0.000341467 8 1 -0.000063223 -0.000006856 0.000108206 9 1 0.000183666 0.000001102 0.000185580 10 1 0.000184436 -0.000006577 0.000061128 11 6 0.000909009 -0.001430809 0.000978035 12 1 -0.000283014 0.000153177 -0.000038323 13 1 0.000267449 0.000397530 -0.000100189 14 1 -0.000317257 0.000556187 -0.000607484 15 6 0.000250580 -0.001572880 -0.000553757 16 1 -0.000153283 0.000180164 -0.000204707 17 6 0.001027625 0.001530950 0.000216757 18 1 -0.000215585 -0.000107066 -0.000306958 19 1 0.000697640 -0.000473781 0.000295516 20 1 -0.000499902 0.000218209 -0.000492346 21 8 0.000276011 -0.000595444 0.000074224 22 8 0.001072189 0.000929817 0.000424908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985512 RMS 0.000919223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001991825 RMS 0.000539274 Search for a local minimum. Step number 48 out of a maximum of 117 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 46 47 48 DE= -2.26D-04 DEPred=-1.90D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.2873D+00 6.6456D-01 Trust test= 1.19D+00 RLast= 2.22D-01 DXMaxT set to 7.65D-01 ITU= 1 1 0 -1 1 1 1 0 0 -1 -1 0 -1 1 -1 1 1 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 -1 ITU= 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00056 0.00258 0.00285 0.00685 0.00931 Eigenvalues --- 0.01093 0.01412 0.01814 0.02128 0.03512 Eigenvalues --- 0.03903 0.04456 0.05191 0.05547 0.06735 Eigenvalues --- 0.07044 0.07670 0.09903 0.10153 0.10439 Eigenvalues --- 0.10508 0.10627 0.12752 0.14242 0.15897 Eigenvalues --- 0.16039 0.16072 0.16251 0.16418 0.16804 Eigenvalues --- 0.17088 0.20363 0.22565 0.25214 0.25415 Eigenvalues --- 0.26659 0.27503 0.28974 0.30022 0.30779 Eigenvalues --- 0.31830 0.32014 0.32519 0.33792 0.34055 Eigenvalues --- 0.34167 0.34231 0.34359 0.35137 0.36965 Eigenvalues --- 0.37598 0.37965 0.39949 0.41081 0.47702 Eigenvalues --- 0.49861 0.51454 0.65210 1.00793 1.03194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 RFO step: Lambda=-7.94406626D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31791 0.17587 -0.49379 Iteration 1 RMS(Cart)= 0.19170220 RMS(Int)= 0.01588915 Iteration 2 RMS(Cart)= 0.02642726 RMS(Int)= 0.00029693 Iteration 3 RMS(Cart)= 0.00045906 RMS(Int)= 0.00010312 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00010312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98624 0.00194 -0.00319 -0.00163 -0.00467 2.98156 R2 2.88033 0.00037 0.00319 0.00066 0.00385 2.88417 R3 2.89594 -0.00009 -0.00042 -0.00118 -0.00148 2.89446 R4 2.06910 0.00059 -0.00125 -0.00123 -0.00248 2.06662 R5 2.86538 0.00097 -0.00241 0.00099 -0.00142 2.86396 R6 2.86827 -0.00070 0.00184 0.00062 0.00231 2.87058 R7 2.07260 0.00004 0.00028 0.00149 0.00177 2.07437 R8 2.54184 0.00064 -0.00051 0.00111 0.00060 2.54244 R9 2.28922 -0.00029 0.00080 0.00086 0.00166 2.29088 R10 2.71361 0.00013 0.00014 0.00236 0.00250 2.71612 R11 2.56521 0.00173 -0.00200 0.00392 0.00192 2.56713 R12 2.28188 -0.00050 0.00025 -0.00084 -0.00059 2.28129 R13 2.69895 0.00070 -0.00051 0.00292 0.00241 2.70136 R14 2.06053 0.00012 -0.00015 0.00062 0.00048 2.06100 R15 2.06462 0.00005 -0.00015 -0.00005 -0.00020 2.06443 R16 2.06672 -0.00011 0.00015 -0.00068 -0.00053 2.06620 R17 2.06222 -0.00007 0.00006 0.00019 0.00025 2.06247 R18 2.07026 -0.00041 -0.00013 -0.00124 -0.00138 2.06888 R19 2.07020 0.00018 0.00071 0.00130 0.00202 2.07222 R20 2.05290 -0.00027 0.00038 0.00030 0.00068 2.05358 R21 2.52760 -0.00048 0.00059 0.00090 0.00134 2.52894 R22 2.04955 0.00014 -0.00014 -0.00028 -0.00042 2.04913 A1 2.03704 0.00078 -0.01300 -0.00491 -0.01822 2.01882 A2 1.48183 -0.00039 0.00014 0.00143 0.00126 1.48309 A3 1.97302 -0.00026 0.00727 0.01096 0.01813 1.99115 A4 1.97299 0.00073 -0.00559 -0.02868 -0.03458 1.93841 A5 1.94019 -0.00046 0.00357 0.01173 0.01554 1.95574 A6 2.02157 -0.00032 0.00657 0.00581 0.01228 2.03385 A7 2.07298 0.00017 0.00066 -0.00166 -0.00108 2.07190 A8 1.49977 -0.00049 0.00111 -0.00109 0.00008 1.49986 A9 1.91178 0.00047 -0.00104 -0.00173 -0.00279 1.90899 A10 2.11805 0.00034 0.00222 0.01101 0.01318 2.13123 A11 1.85900 -0.00057 0.00120 -0.00323 -0.00198 1.85702 A12 1.98246 0.00023 -0.00474 -0.00379 -0.00853 1.97394 A13 1.95885 -0.00076 0.00181 0.00007 0.00181 1.96066 A14 2.15146 -0.00017 -0.00141 -0.00538 -0.00686 2.14460 A15 2.17177 0.00091 -0.00057 0.00464 0.00399 2.17576 A16 2.00550 0.00001 0.00030 0.00603 0.00633 2.01183 A17 2.04824 0.00092 0.00390 -0.00338 0.00035 2.04858 A18 2.16247 0.00110 -0.00796 0.00317 -0.00496 2.15751 A19 2.07106 -0.00199 0.00355 -0.00074 0.00263 2.07369 A20 2.12885 0.00061 -0.00460 -0.00403 -0.00863 2.12022 A21 1.84234 0.00004 -0.00042 0.00279 0.00237 1.84471 A22 1.91883 -0.00035 0.00144 -0.00212 -0.00068 1.91815 A23 1.93249 -0.00010 0.00017 -0.00012 0.00006 1.93254 A24 1.93221 0.00005 0.00021 -0.00087 -0.00066 1.93155 A25 1.93008 0.00016 -0.00053 0.00083 0.00030 1.93038 A26 1.90737 0.00018 -0.00081 -0.00047 -0.00128 1.90608 A27 1.84213 -0.00048 0.00097 0.00069 0.00164 1.84376 A28 1.95212 0.00074 0.00296 0.00665 0.00960 1.96172 A29 1.95628 -0.00119 -0.00372 -0.01094 -0.01465 1.94163 A30 1.90249 0.00006 0.00060 0.00059 0.00116 1.90365 A31 1.90044 0.00028 -0.00018 0.00124 0.00104 1.90148 A32 1.90821 0.00057 -0.00053 0.00186 0.00135 1.90956 A33 2.29307 -0.00013 -0.00016 -0.00527 -0.00550 2.28757 A34 1.64969 0.00013 0.00070 -0.00151 -0.00072 1.64896 A35 2.34042 0.00000 -0.00052 0.00679 0.00618 2.34661 A36 1.65030 0.00072 -0.00220 0.00005 -0.00229 1.64801 A37 2.29860 -0.00074 0.00266 -0.00068 0.00204 2.30064 A38 2.33377 0.00001 -0.00036 0.00070 0.00040 2.33417 D1 0.21938 -0.00021 0.01426 0.05650 0.07069 0.29007 D2 -1.94107 -0.00035 0.01079 0.04470 0.05545 -1.88562 D3 2.35936 -0.00046 0.01552 0.04925 0.06469 2.42405 D4 2.19631 0.00051 0.00636 0.02436 0.03071 2.22702 D5 0.03586 0.00037 0.00289 0.01256 0.01546 0.05132 D6 -1.94690 0.00027 0.00762 0.01711 0.02471 -1.92219 D7 -2.06340 -0.00003 0.01428 0.03250 0.04687 -2.01653 D8 2.05934 -0.00017 0.01082 0.02070 0.03163 2.09097 D9 0.07658 -0.00028 0.01555 0.02525 0.04088 0.11745 D10 -3.09286 0.00086 0.00267 0.12831 0.13130 -2.96156 D11 0.10675 0.00034 0.01477 0.14797 0.16298 0.26973 D12 1.51334 0.00055 0.01198 0.14475 0.15644 1.66979 D13 -1.57023 0.00003 0.02408 0.16441 0.18812 -1.38211 D14 -0.79487 0.00077 0.00449 0.15172 0.15629 -0.63857 D15 2.40475 0.00024 0.01659 0.17138 0.18797 2.59272 D16 3.10015 -0.00026 -0.00683 -0.00097 -0.00788 3.09228 D17 -0.04072 -0.00042 -0.00330 -0.01425 -0.01757 -0.05830 D18 -1.14266 0.00051 -0.02162 -0.00904 -0.03061 -1.17327 D19 1.99965 0.00036 -0.01809 -0.02232 -0.04030 1.95935 D20 1.12497 0.00025 -0.01564 -0.01454 -0.03030 1.09467 D21 -2.01591 0.00010 -0.01211 -0.02782 -0.03999 -2.05591 D22 -1.76297 0.00004 -0.02983 -0.14527 -0.17510 -1.93807 D23 1.42710 0.00033 -0.02516 -0.13070 -0.15590 1.27120 D24 0.04999 -0.00028 -0.02622 -0.14015 -0.16632 -0.11633 D25 -3.04312 0.00002 -0.02155 -0.12558 -0.14712 3.09295 D26 2.35415 -0.00023 -0.02994 -0.13892 -0.16884 2.18531 D27 -0.73896 0.00006 -0.02527 -0.12435 -0.14964 -0.88860 D28 -0.04106 -0.00043 -0.00329 -0.01436 -0.01764 -0.05870 D29 3.13195 -0.00009 -0.00601 -0.01662 -0.02266 3.10929 D30 -2.16074 -0.00040 -0.00548 -0.01480 -0.02029 -2.18102 D31 1.01227 -0.00005 -0.00819 -0.01707 -0.02530 0.98697 D32 1.87109 -0.00011 -0.00432 -0.01703 -0.02131 1.84978 D33 -1.23909 0.00023 -0.00704 -0.01929 -0.02633 -1.26541 D34 3.06730 0.00004 0.00882 0.01295 0.02183 3.08913 D35 -0.12344 -0.00030 0.00407 -0.00215 0.00186 -0.12157 D36 -3.12322 -0.00004 0.01226 -0.02968 -0.01742 -3.14064 D37 -1.03865 -0.00013 0.01301 -0.03022 -0.01720 -1.05585 D38 1.07068 -0.00020 0.01305 -0.03227 -0.01922 1.05146 D39 0.03610 0.00047 0.04311 0.06044 0.10366 0.13976 D40 3.12281 0.00107 0.03142 0.04199 0.07330 -3.08708 D41 -3.06810 -0.00013 0.05920 0.11767 0.17686 -2.89124 D42 -1.00153 0.00004 0.06205 0.12235 0.18444 -0.81709 D43 1.14876 0.00046 0.06082 0.12161 0.18240 1.33116 D44 0.04237 0.00047 0.00337 0.01480 0.01814 0.06050 D45 -3.13168 0.00010 0.00628 0.01709 0.02336 -3.10832 D46 -3.09848 0.00031 0.00705 0.00093 0.00791 -3.09058 D47 0.01066 -0.00006 0.00997 0.00323 0.01313 0.02379 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.861366 0.001800 NO RMS Displacement 0.201393 0.001200 NO Predicted change in Energy=-3.217500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833558 -0.540419 0.529159 2 6 0 -0.357459 -1.205112 -0.263959 3 6 0 -1.372668 -0.306331 -0.941018 4 8 0 -2.579852 -0.362209 -0.349673 5 6 0 0.652724 0.933793 0.880444 6 8 0 1.733442 1.596833 1.368146 7 6 0 -3.574001 0.517901 -0.900059 8 1 0 -4.476759 0.347550 -0.312270 9 1 0 -3.244103 1.555290 -0.808228 10 1 0 -3.752392 0.289086 -1.954245 11 6 0 3.030504 0.996306 1.389646 12 1 0 3.633316 1.621571 2.050588 13 1 0 3.010826 -0.025131 1.783192 14 1 0 3.483689 0.993436 0.391104 15 6 0 0.388066 -1.440532 1.685614 16 1 0 0.804464 -1.585328 2.678881 17 6 0 -0.665435 -1.940512 1.029037 18 1 0 -1.450668 -2.639975 1.293577 19 1 0 1.820737 -0.743293 0.104547 20 1 0 0.046789 -1.860441 -1.046321 21 8 0 -1.125715 0.325309 -1.945842 22 8 0 -0.408678 1.506930 0.832598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577776 0.000000 3 C 2.661513 1.515542 0.000000 4 O 3.529231 2.378416 1.345401 0.000000 5 C 1.526238 2.627745 2.992965 3.693556 0.000000 6 O 2.466078 3.858308 4.313026 5.039173 1.358466 7 C 4.752818 3.703989 2.350936 1.437306 4.605253 8 H 5.449400 4.402468 3.233924 2.025688 5.298853 9 H 4.775764 4.030975 2.643016 2.080458 4.292217 10 H 5.280749 4.076182 2.654097 2.091336 5.277893 11 C 2.815766 4.365656 5.149445 6.028839 2.432496 12 H 3.850661 5.410505 6.142181 6.949827 3.275089 13 H 2.564882 4.114430 5.168696 5.993198 2.700951 14 H 3.065121 4.474052 5.200783 6.257240 2.873565 15 C 1.531683 2.100492 3.359433 3.756822 2.521063 16 H 2.390394 3.186681 4.413548 4.703377 3.098931 17 C 2.111188 1.519046 2.655530 2.838464 3.165636 18 H 3.195334 2.383245 3.231933 3.027135 4.167344 19 H 1.093607 2.256904 3.388507 4.440352 2.186067 20 H 2.200819 1.097708 2.107418 3.103106 3.447800 21 O 3.273205 2.400237 1.212282 2.266043 3.394258 22 O 2.413889 2.925787 2.713467 3.099265 1.207207 6 7 8 9 10 6 O 0.000000 7 C 5.871780 0.000000 8 H 6.553710 1.090636 0.000000 9 H 5.432706 1.092448 1.795564 0.000000 10 H 6.545446 1.093384 1.795608 1.781849 0.000000 11 C 1.429498 7.006505 7.725051 6.671867 7.595357 12 H 2.018876 7.865738 8.542807 7.448229 8.506638 13 H 2.105882 7.131246 7.784201 6.952505 7.733582 14 H 2.093338 7.190565 8.017521 6.856914 7.639217 15 C 3.337126 5.120463 5.554755 5.327931 5.777849 16 H 3.564713 6.033518 6.369797 6.197928 6.763447 17 C 4.287472 4.269070 4.643331 4.716535 4.837394 18 H 5.300440 4.392353 4.545468 5.023370 4.942234 19 H 2.660920 5.630546 6.404853 5.636422 6.030273 20 H 4.541718 4.334516 5.086899 4.749093 4.458539 21 O 4.557859 2.669242 3.728075 2.700849 2.626939 22 O 2.209881 3.741597 4.382256 3.276322 4.519962 11 12 13 14 15 11 C 0.000000 12 H 1.091413 0.000000 13 H 1.094805 1.780624 0.000000 14 H 1.096572 1.780682 1.788571 0.000000 15 C 3.606696 4.476754 2.981904 4.145218 0.000000 16 H 3.644478 4.322194 2.846842 4.366028 1.086707 17 C 4.734438 5.675497 4.213352 5.121546 1.338259 18 H 5.771713 6.676881 5.194426 6.193869 2.230090 19 H 2.478149 3.558806 2.179431 2.421518 2.244652 20 H 4.795571 5.880343 4.489992 4.692877 2.785007 21 O 5.371209 6.348238 5.580276 5.210981 4.312447 22 O 3.521223 4.223075 3.865727 3.950837 3.170168 16 17 18 19 20 16 H 0.000000 17 C 2.238022 0.000000 18 H 2.849029 1.084353 0.000000 19 H 2.892928 2.910166 3.963999 0.000000 20 H 3.811416 2.195629 2.885338 2.391529 0.000000 21 O 5.363226 3.767719 4.403673 3.745342 2.638448 22 O 3.800333 3.462566 4.300589 3.250208 3.882908 21 22 21 O 0.000000 22 O 3.103240 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.021171 0.667067 -0.424722 2 6 0 0.479207 1.057655 -0.717438 3 6 0 1.543422 -0.017054 -0.620927 4 8 0 2.368453 0.172746 0.424732 5 6 0 -1.229155 -0.655482 0.308088 6 8 0 -2.498793 -1.131821 0.389018 7 6 0 3.361756 -0.848378 0.615786 8 1 0 3.934485 -0.542558 1.492110 9 1 0 2.876340 -1.811562 0.789252 10 1 0 4.011070 -0.925386 -0.260541 11 6 0 -3.573109 -0.518995 -0.327747 12 1 0 -4.487438 -0.922055 0.111260 13 1 0 -3.576309 0.570800 -0.223174 14 1 0 -3.542599 -0.782902 -1.391652 15 6 0 -0.994428 1.842230 0.557281 16 1 0 -1.774076 2.266675 1.184120 17 6 0 0.300301 2.115717 0.357735 18 1 0 0.986392 2.842706 0.777959 19 1 0 -1.684919 0.766953 -1.288109 20 1 0 0.555271 1.479256 -1.728096 21 8 0 1.666854 -0.896888 -1.445720 22 8 0 -0.348908 -1.243847 0.888036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6902234 0.6467990 0.5587973 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.8267360089 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.25D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999019 0.042525 -0.010339 0.006700 Ang= 5.08 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=206216512. 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) = -611.702203303 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0090 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 -0.001766316 0.003558757 0.001524062 2 6 -0.000851484 -0.003586114 0.001496474 3 6 -0.000270581 0.000820845 -0.002750207 4 8 0.000207808 0.000145887 0.000956287 5 6 0.000848832 -0.001591578 -0.000325474 6 8 0.000044173 0.000612861 -0.000721532 7 6 0.000368012 -0.000085547 -0.000640063 8 1 0.000310604 -0.000161936 0.000136227 9 1 0.000128845 0.000163156 0.000191791 10 1 0.000160122 -0.000146673 -0.000037225 11 6 0.001620946 -0.000143138 0.000921048 12 1 -0.000040500 0.000245316 -0.000082367 13 1 0.000549225 0.001185762 0.001121650 14 1 -0.000707670 -0.000009359 -0.000028822 15 6 0.000203214 -0.002416145 -0.001219776 16 1 -0.000475858 0.000419641 -0.000393062 17 6 0.001134387 0.001514402 0.000185763 18 1 -0.000169775 -0.000367387 -0.000439928 19 1 -0.000784562 -0.001065815 -0.000824301 20 1 -0.000322451 0.000422421 -0.000373788 21 8 -0.000617645 0.000098838 0.001475367 22 8 0.000430672 0.000385806 -0.000172123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003586114 RMS 0.001051802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007639190 RMS 0.001265402 Search for a local minimum. Step number 49 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 46 47 49 48 DE= 4.26D-04 DEPred=-3.22D-04 R=-1.33D+00 Trust test=-1.33D+00 RLast= 6.83D-01 DXMaxT set to 3.83D-01 ITU= -1 1 1 0 -1 1 1 1 0 0 -1 -1 0 -1 1 -1 1 1 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 ITU= -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66547. Iteration 1 RMS(Cart)= 0.13140394 RMS(Int)= 0.00749291 Iteration 2 RMS(Cart)= 0.01159580 RMS(Int)= 0.00005806 Iteration 3 RMS(Cart)= 0.00008091 RMS(Int)= 0.00001983 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98156 0.00106 0.00311 0.00000 0.00308 2.98465 R2 2.88417 0.00050 -0.00256 0.00000 -0.00256 2.88161 R3 2.89446 0.00025 0.00098 0.00000 0.00096 2.89542 R4 2.06662 -0.00019 0.00165 0.00000 0.00165 2.06827 R5 2.86396 0.00060 0.00095 0.00000 0.00095 2.86490 R6 2.87058 -0.00131 -0.00154 0.00000 -0.00151 2.86907 R7 2.07437 -0.00010 -0.00118 0.00000 -0.00118 2.07319 R8 2.54244 -0.00078 -0.00040 0.00000 -0.00040 2.54204 R9 2.29088 -0.00130 -0.00111 0.00000 -0.00111 2.28977 R10 2.71612 -0.00068 -0.00166 0.00000 -0.00166 2.71445 R11 2.56713 0.00252 -0.00128 0.00000 -0.00128 2.56585 R12 2.28129 -0.00019 0.00039 0.00000 0.00039 2.28168 R13 2.70136 0.00078 -0.00160 0.00000 -0.00160 2.69976 R14 2.06100 -0.00016 -0.00032 0.00000 -0.00032 2.06069 R15 2.06443 0.00021 0.00013 0.00000 0.00013 2.06456 R16 2.06620 0.00004 0.00035 0.00000 0.00035 2.06655 R17 2.06247 0.00007 -0.00017 0.00000 -0.00017 2.06230 R18 2.06888 -0.00071 0.00092 0.00000 0.00092 2.06980 R19 2.07222 -0.00027 -0.00134 0.00000 -0.00134 2.07088 R20 2.05358 -0.00060 -0.00045 0.00000 -0.00045 2.05313 R21 2.52894 -0.00071 -0.00089 0.00000 -0.00086 2.52808 R22 2.04913 0.00025 0.00028 0.00000 0.00028 2.04941 A1 2.01882 -0.00003 0.01212 0.00000 0.01220 2.03101 A2 1.48309 -0.00092 -0.00084 0.00000 -0.00078 1.48231 A3 1.99115 -0.00037 -0.01206 0.00000 -0.01205 1.97910 A4 1.93841 0.00159 0.02301 0.00000 0.02307 1.96148 A5 1.95574 -0.00001 -0.01034 0.00000 -0.01039 1.94535 A6 2.03385 -0.00039 -0.00817 0.00000 -0.00816 2.02569 A7 2.07190 -0.00090 0.00072 0.00000 0.00074 2.07263 A8 1.49986 0.00025 -0.00006 0.00000 -0.00007 1.49979 A9 1.90899 0.00039 0.00186 0.00000 0.00186 1.91085 A10 2.13123 0.00036 -0.00877 0.00000 -0.00876 2.12247 A11 1.85702 0.00002 0.00132 0.00000 0.00131 1.85833 A12 1.97394 -0.00011 0.00567 0.00000 0.00567 1.97961 A13 1.96066 -0.00075 -0.00120 0.00000 -0.00119 1.95947 A14 2.14460 0.00108 0.00457 0.00000 0.00458 2.14918 A15 2.17576 -0.00029 -0.00266 0.00000 -0.00264 2.17312 A16 2.01183 -0.00178 -0.00421 0.00000 -0.00421 2.00762 A17 2.04858 0.00642 -0.00023 0.00000 -0.00020 2.04838 A18 2.15751 -0.00256 0.00330 0.00000 0.00333 2.16084 A19 2.07369 -0.00378 -0.00175 0.00000 -0.00172 2.07197 A20 2.12022 0.00764 0.00574 0.00000 0.00574 2.12596 A21 1.84471 -0.00047 -0.00158 0.00000 -0.00158 1.84314 A22 1.91815 -0.00009 0.00045 0.00000 0.00045 1.91860 A23 1.93254 -0.00017 -0.00004 0.00000 -0.00004 1.93250 A24 1.93155 0.00015 0.00044 0.00000 0.00044 1.93199 A25 1.93038 0.00031 -0.00020 0.00000 -0.00020 1.93018 A26 1.90608 0.00026 0.00085 0.00000 0.00085 1.90694 A27 1.84376 -0.00052 -0.00109 0.00000 -0.00108 1.84268 A28 1.96172 0.00076 -0.00639 0.00000 -0.00639 1.95533 A29 1.94163 -0.00067 0.00975 0.00000 0.00975 1.95138 A30 1.90365 -0.00064 -0.00077 0.00000 -0.00076 1.90289 A31 1.90148 0.00031 -0.00069 0.00000 -0.00069 1.90079 A32 1.90956 0.00071 -0.00090 0.00000 -0.00090 1.90865 A33 2.28757 -0.00021 0.00366 0.00000 0.00367 2.29125 A34 1.64896 0.00039 0.00048 0.00000 0.00047 1.64943 A35 2.34661 -0.00018 -0.00412 0.00000 -0.00410 2.34250 A36 1.64801 0.00023 0.00152 0.00000 0.00155 1.64956 A37 2.30064 -0.00057 -0.00136 0.00000 -0.00137 2.29927 A38 2.33417 0.00034 -0.00026 0.00000 -0.00028 2.33389 D1 0.29007 -0.00063 -0.04704 0.00000 -0.04703 0.24304 D2 -1.88562 -0.00095 -0.03690 0.00000 -0.03690 -1.92252 D3 2.42405 -0.00095 -0.04305 0.00000 -0.04304 2.38101 D4 2.22702 0.00069 -0.02043 0.00000 -0.02043 2.20659 D5 0.05132 0.00038 -0.01029 0.00000 -0.01029 0.04103 D6 -1.92219 0.00038 -0.01644 0.00000 -0.01644 -1.93863 D7 -2.01653 -0.00020 -0.03119 0.00000 -0.03121 -2.04773 D8 2.09097 -0.00051 -0.02105 0.00000 -0.02107 2.06990 D9 0.11745 -0.00051 -0.02720 0.00000 -0.02721 0.09024 D10 -2.96156 0.00024 -0.08738 0.00000 -0.08744 -3.04900 D11 0.26973 -0.00066 -0.10846 0.00000 -0.10851 0.16122 D12 1.66979 0.00052 -0.10411 0.00000 -0.10405 1.56574 D13 -1.38211 -0.00037 -0.12519 0.00000 -0.12512 -1.50723 D14 -0.63857 -0.00035 -0.10401 0.00000 -0.10402 -0.74259 D15 2.59272 -0.00125 -0.12509 0.00000 -0.12509 2.46763 D16 3.09228 -0.00003 0.00524 0.00000 0.00526 3.09754 D17 -0.05830 -0.00042 0.01169 0.00000 0.01170 -0.04660 D18 -1.17327 -0.00027 0.02037 0.00000 0.02035 -1.15291 D19 1.95935 -0.00066 0.02682 0.00000 0.02679 1.98614 D20 1.09467 0.00090 0.02016 0.00000 0.02019 1.11485 D21 -2.05591 0.00051 0.02661 0.00000 0.02662 -2.02929 D22 -1.93807 0.00029 0.11653 0.00000 0.11653 -1.82155 D23 1.27120 -0.00031 0.10375 0.00000 0.10376 1.37496 D24 -0.11633 0.00019 0.11068 0.00000 0.11067 -0.00565 D25 3.09295 -0.00040 0.09790 0.00000 0.09790 -3.09234 D26 2.18531 0.00039 0.11236 0.00000 0.11235 2.29766 D27 -0.88860 -0.00021 0.09958 0.00000 0.09958 -0.78902 D28 -0.05870 -0.00045 0.01174 0.00000 0.01174 -0.04696 D29 3.10929 -0.00025 0.01508 0.00000 0.01508 3.12437 D30 -2.18102 0.00036 0.01350 0.00000 0.01350 -2.16752 D31 0.98697 0.00056 0.01684 0.00000 0.01685 1.00381 D32 1.84978 0.00008 0.01418 0.00000 0.01417 1.86395 D33 -1.26541 0.00028 0.01752 0.00000 0.01752 -1.24790 D34 3.08913 -0.00021 -0.01452 0.00000 -0.01454 3.07459 D35 -0.12157 0.00046 -0.00124 0.00000 -0.00123 -0.12280 D36 -3.14064 -0.00002 0.01159 0.00000 0.01159 -3.12905 D37 -1.05585 -0.00016 0.01145 0.00000 0.01145 -1.04440 D38 1.05146 -0.00001 0.01279 0.00000 0.01279 1.06425 D39 0.13976 -0.00231 -0.06898 0.00000 -0.06899 0.07076 D40 -3.08708 -0.00143 -0.04878 0.00000 -0.04877 -3.13585 D41 -2.89124 -0.00117 -0.11770 0.00000 -0.11769 -3.00894 D42 -0.81709 -0.00186 -0.12274 0.00000 -0.12275 -0.93984 D43 1.33116 -0.00088 -0.12138 0.00000 -0.12137 1.20979 D44 0.06050 0.00048 -0.01207 0.00000 -0.01206 0.04844 D45 -3.10832 0.00026 -0.01554 0.00000 -0.01554 -3.12386 D46 -3.09058 0.00007 -0.00526 0.00000 -0.00525 -3.09582 D47 0.02379 -0.00016 -0.00874 0.00000 -0.00873 0.01506 Item Value Threshold Converged? Maximum Force 0.007639 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.592186 0.001800 NO RMS Displacement 0.134242 0.001200 NO Predicted change in Energy=-2.230357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844451 -0.515585 0.439586 2 6 0 -0.343367 -1.216772 -0.329797 3 6 0 -1.400837 -0.349806 -0.984403 4 8 0 -2.550038 -0.332333 -0.285423 5 6 0 0.669591 0.967456 0.748264 6 8 0 1.721917 1.616401 1.309577 7 6 0 -3.565204 0.540004 -0.806751 8 1 0 -4.411467 0.445251 -0.125588 9 1 0 -3.198220 1.568864 -0.825780 10 1 0 -3.850713 0.240092 -1.818894 11 6 0 2.977176 0.969401 1.525801 12 1 0 3.574665 1.675156 2.105374 13 1 0 2.867952 0.040983 2.096563 14 1 0 3.493660 0.757446 0.582810 15 6 0 0.431004 -1.408700 1.613899 16 1 0 0.856466 -1.530684 2.606125 17 6 0 -0.610246 -1.950688 0.972210 18 1 0 -1.365935 -2.677432 1.249559 19 1 0 1.826566 -0.720453 0.002130 20 1 0 0.062152 -1.862051 -1.118952 21 8 0 -1.235232 0.208013 -2.047239 22 8 0 -0.363954 1.570161 0.585848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579407 0.000000 3 C 2.663934 1.516042 0.000000 4 O 3.475884 2.377729 1.345191 0.000000 5 C 1.524883 2.638021 3.003995 3.622702 0.000000 6 O 2.464183 3.870377 4.345101 4.958950 1.357789 7 C 4.702412 3.700538 2.346871 1.436426 4.531477 8 H 5.372830 4.399257 3.230104 2.023637 5.182033 9 H 4.721151 4.019447 2.633826 2.080067 4.218918 10 H 5.264631 4.079379 2.654476 2.090684 5.249048 11 C 2.816658 4.387323 5.216170 5.960296 2.435059 12 H 3.876631 5.444656 6.197000 6.874439 3.283602 13 H 2.673930 4.216841 5.278980 5.930248 2.740266 14 H 2.942691 4.410575 5.257211 6.202236 2.836696 15 C 1.532189 2.101057 3.350831 3.694942 2.540151 16 H 2.392585 3.187127 4.402475 4.626160 3.118858 17 C 2.111718 1.518249 2.648810 2.821968 3.194323 18 H 3.196161 2.381919 3.226399 3.042656 4.204744 19 H 1.094481 2.250582 3.395109 4.403179 2.178152 20 H 2.203180 1.097085 2.108395 3.139799 3.444066 21 O 3.321592 2.403132 1.211696 2.263777 3.466979 22 O 2.414948 2.933569 2.688324 3.026146 1.207414 6 7 8 9 10 6 O 0.000000 7 C 5.795785 0.000000 8 H 6.407003 1.090469 0.000000 9 H 5.363744 1.092517 1.795758 0.000000 10 H 6.537259 1.093570 1.795500 1.782598 0.000000 11 C 1.428649 6.959017 7.589062 6.635119 7.637993 12 H 2.017281 7.794022 8.382611 7.380713 8.520301 13 H 2.101116 7.075575 7.621767 6.904561 7.778876 14 H 2.098826 7.197620 7.942942 6.886493 7.744395 15 C 3.303075 5.062279 5.469229 5.290481 5.730242 16 H 3.512006 5.957066 6.254414 6.150256 6.698804 17 C 4.275152 4.254412 4.625469 4.724153 4.805247 18 H 5.289181 4.406483 4.573560 5.069057 4.909325 19 H 2.679787 5.595912 6.347302 5.583448 6.039063 20 H 4.555459 4.361771 5.130661 4.742062 4.496603 21 O 4.690043 2.660414 3.719879 2.682760 2.625626 22 O 2.208343 3.639857 4.260742 3.166347 4.439521 11 12 13 14 15 11 C 0.000000 12 H 1.091325 0.000000 13 H 1.095290 1.780462 0.000000 14 H 1.095861 1.779594 1.787814 0.000000 15 C 3.485128 4.431064 2.876328 3.890399 0.000000 16 H 3.451802 4.232821 2.603050 4.035361 1.086467 17 C 4.658646 5.651928 4.162786 4.932309 1.337803 18 H 5.677879 6.639802 5.102254 5.988206 2.229666 19 H 2.549722 3.635716 2.459862 2.302298 2.240330 20 H 4.848629 5.936822 4.672643 4.640367 2.794647 21 O 5.575904 6.521642 5.833963 5.438884 4.335208 22 O 3.522439 4.222879 3.881478 3.942297 3.249994 16 17 18 19 20 16 H 0.000000 17 C 2.235470 0.000000 18 H 2.845060 1.084502 0.000000 19 H 2.894540 2.896997 3.946886 0.000000 20 H 3.823210 2.198393 2.883422 2.381854 0.000000 21 O 5.389997 3.763997 4.383122 3.799549 2.613443 22 O 3.896946 3.550537 4.414354 3.222735 3.855903 21 22 21 O 0.000000 22 O 3.089939 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.011092 0.648572 -0.444473 2 6 0 0.482222 1.095981 -0.698173 3 6 0 1.580453 0.054546 -0.610516 4 8 0 2.289336 0.155848 0.528238 5 6 0 -1.208426 -0.724309 0.189187 6 8 0 -2.482590 -1.176246 0.315086 7 6 0 3.290726 -0.857291 0.712861 8 1 0 3.755332 -0.638637 1.674866 9 1 0 2.823494 -1.844780 0.725316 10 1 0 4.032337 -0.819234 -0.089921 11 6 0 -3.595640 -0.444340 -0.201123 12 1 0 -4.482993 -0.966119 0.161285 13 1 0 -3.613977 0.587857 0.164790 14 1 0 -3.608094 -0.441549 -1.296910 15 6 0 -1.030147 1.777467 0.591306 16 1 0 -1.825410 2.149914 1.231033 17 6 0 0.253890 2.106946 0.411283 18 1 0 0.907993 2.846493 0.860020 19 1 0 -1.659417 0.784372 -1.315749 20 1 0 0.563835 1.551219 -1.693006 21 8 0 1.819184 -0.732844 -1.500029 22 8 0 -0.309058 -1.391129 0.641225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6945063 0.6502920 0.5598709 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.5606522266 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.23D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013346 -0.003860 0.002044 Ang= 1.61 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999540 -0.029283 0.006454 -0.004621 Ang= -3.48 deg. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.702728325 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0090 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 -0.001264912 0.002730683 0.002128480 2 6 -0.000427642 -0.003197899 0.000395702 3 6 -0.000478166 0.001346738 -0.002012570 4 8 -0.000031873 -0.000292765 0.000749797 5 6 -0.000632480 -0.002035050 -0.000679502 6 8 0.000390143 0.001750310 -0.000302075 7 6 -0.000182616 -0.000040098 -0.000454252 8 1 0.000059938 -0.000062787 0.000110450 9 1 0.000171675 0.000055749 0.000186806 10 1 0.000170033 -0.000055708 0.000029330 11 6 0.000974027 -0.001183872 0.000757341 12 1 -0.000254568 0.000173009 -0.000042263 13 1 0.000214241 0.000449032 0.000196784 14 1 -0.000427835 0.000444770 -0.000415754 15 6 0.000205119 -0.001803542 -0.000759509 16 1 -0.000227707 0.000289557 -0.000240103 17 6 0.001058083 0.001540308 0.000195222 18 1 -0.000193044 -0.000194687 -0.000344218 19 1 0.000421159 -0.000631572 0.000061248 20 1 -0.000414292 0.000299373 -0.000443114 21 8 0.000041769 -0.000357677 0.000548585 22 8 0.000828948 0.000776129 0.000333612 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197899 RMS 0.000905243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002096831 RMS 0.000516491 Search for a local minimum. Step number 50 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 46 47 49 48 50 ITU= 0 -1 1 1 0 -1 1 1 1 0 0 -1 -1 0 -1 1 -1 1 1 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 ITU= 1 -1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00259 0.00278 0.00691 0.01090 Eigenvalues --- 0.01333 0.01413 0.01828 0.02122 0.03521 Eigenvalues --- 0.03873 0.04145 0.05171 0.05509 0.06728 Eigenvalues --- 0.07031 0.07660 0.09907 0.10013 0.10266 Eigenvalues --- 0.10509 0.10612 0.12775 0.14031 0.15900 Eigenvalues --- 0.16045 0.16071 0.16235 0.16387 0.16816 Eigenvalues --- 0.16953 0.20324 0.22485 0.24793 0.25392 Eigenvalues --- 0.26649 0.27431 0.28472 0.29930 0.30514 Eigenvalues --- 0.31701 0.32028 0.32510 0.33792 0.34024 Eigenvalues --- 0.34132 0.34230 0.34355 0.34811 0.36009 Eigenvalues --- 0.37570 0.37966 0.39508 0.40489 0.47781 Eigenvalues --- 0.49938 0.51334 0.67695 1.00765 1.03254 RFO step: Lambda=-2.24133145D-04 EMin= 1.55361080D-03 Quartic linear search produced a step of 0.01403. Iteration 1 RMS(Cart)= 0.02377025 RMS(Int)= 0.00031614 Iteration 2 RMS(Cart)= 0.00037730 RMS(Int)= 0.00002125 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98465 0.00166 -0.00002 0.00640 0.00641 2.99106 R2 2.88161 0.00021 0.00002 -0.00221 -0.00220 2.87942 R3 2.89542 -0.00002 -0.00001 -0.00201 -0.00202 2.89340 R4 2.06827 0.00047 -0.00001 0.00169 0.00168 2.06995 R5 2.86490 0.00088 -0.00001 0.00462 0.00462 2.86952 R6 2.86907 -0.00089 0.00001 -0.00208 -0.00208 2.86699 R7 2.07319 -0.00001 0.00001 -0.00038 -0.00037 2.07282 R8 2.54204 0.00016 0.00000 0.00178 0.00178 2.54383 R9 2.28977 -0.00064 0.00001 -0.00087 -0.00086 2.28891 R10 2.71445 -0.00017 0.00001 0.00095 0.00097 2.71542 R11 2.56585 0.00155 0.00001 0.00559 0.00560 2.57144 R12 2.28168 -0.00037 0.00000 -0.00087 -0.00088 2.28081 R13 2.69976 0.00057 0.00001 0.00339 0.00340 2.70315 R14 2.06069 0.00003 0.00000 0.00024 0.00024 2.06093 R15 2.06456 0.00011 0.00000 0.00032 0.00032 2.06488 R16 2.06655 -0.00006 0.00000 -0.00064 -0.00064 2.06591 R17 2.06230 -0.00005 0.00000 -0.00015 -0.00015 2.06216 R18 2.06980 -0.00030 -0.00001 -0.00131 -0.00131 2.06848 R19 2.07088 0.00007 0.00001 0.00054 0.00055 2.07143 R20 2.05313 -0.00034 0.00000 -0.00081 -0.00081 2.05232 R21 2.52808 -0.00055 0.00001 -0.00099 -0.00102 2.52707 R22 2.04941 0.00018 0.00000 0.00061 0.00061 2.05002 A1 2.03101 0.00064 -0.00008 0.00560 0.00545 2.03647 A2 1.48231 -0.00055 0.00001 0.00040 0.00039 1.48270 A3 1.97910 -0.00025 0.00009 -0.00617 -0.00611 1.97298 A4 1.96148 0.00092 -0.00016 0.01516 0.01496 1.97643 A5 1.94535 -0.00038 0.00007 -0.00381 -0.00369 1.94166 A6 2.02569 -0.00034 0.00006 -0.00985 -0.00980 2.01588 A7 2.07263 -0.00015 0.00000 -0.00647 -0.00652 2.06611 A8 1.49979 -0.00027 0.00000 -0.00302 -0.00302 1.49677 A9 1.91085 0.00042 -0.00001 0.00965 0.00963 1.92048 A10 2.12247 0.00035 0.00006 -0.00451 -0.00450 2.11797 A11 1.85833 -0.00039 -0.00001 -0.00331 -0.00328 1.85505 A12 1.97961 0.00014 -0.00004 0.00980 0.00975 1.98936 A13 1.95947 -0.00072 0.00001 -0.00301 -0.00300 1.95647 A14 2.14918 0.00020 -0.00003 0.00055 0.00052 2.14970 A15 2.17312 0.00052 0.00002 0.00236 0.00238 2.17549 A16 2.00762 -0.00062 0.00003 -0.00053 -0.00050 2.00712 A17 2.04838 0.00169 0.00000 0.00155 0.00151 2.04989 A18 2.16084 0.00044 -0.00002 0.00435 0.00428 2.16513 A19 2.07197 -0.00210 0.00001 -0.00489 -0.00492 2.06705 A20 2.12596 0.00142 -0.00004 0.00195 0.00191 2.12787 A21 1.84314 -0.00013 0.00001 0.00017 0.00018 1.84332 A22 1.91860 -0.00027 0.00000 -0.00320 -0.00320 1.91540 A23 1.93250 -0.00012 0.00000 -0.00047 -0.00047 1.93203 A24 1.93199 0.00009 0.00000 -0.00023 -0.00023 1.93176 A25 1.93018 0.00021 0.00000 0.00194 0.00194 1.93213 A26 1.90694 0.00021 -0.00001 0.00166 0.00166 1.90859 A27 1.84268 -0.00049 0.00001 -0.00284 -0.00284 1.83984 A28 1.95533 0.00061 0.00005 0.00214 0.00219 1.95752 A29 1.95138 -0.00101 -0.00007 -0.00648 -0.00655 1.94483 A30 1.90289 -0.00003 0.00001 0.00001 0.00001 1.90290 A31 1.90079 0.00031 0.00000 0.00148 0.00148 1.90226 A32 1.90865 0.00060 0.00001 0.00549 0.00550 1.91415 A33 2.29125 -0.00020 -0.00003 -0.00245 -0.00250 2.28875 A34 1.64943 0.00022 0.00000 -0.00062 -0.00061 1.64882 A35 2.34250 -0.00002 0.00003 0.00305 0.00306 2.34556 A36 1.64956 0.00056 -0.00001 0.00342 0.00342 1.65299 A37 2.29927 -0.00068 0.00001 -0.00535 -0.00535 2.29393 A38 2.33389 0.00011 0.00000 0.00193 0.00192 2.33582 D1 0.24304 -0.00026 0.00033 -0.02869 -0.02835 0.21469 D2 -1.92252 -0.00046 0.00026 -0.01968 -0.01943 -1.94194 D3 2.38101 -0.00055 0.00030 -0.02977 -0.02949 2.35152 D4 2.20659 0.00057 0.00014 -0.01087 -0.01072 2.19587 D5 0.04103 0.00036 0.00007 -0.00187 -0.00180 0.03924 D6 -1.93863 0.00028 0.00012 -0.01195 -0.01185 -1.95048 D7 -2.04773 -0.00007 0.00022 -0.02219 -0.02194 -2.06968 D8 2.06990 -0.00027 0.00015 -0.01319 -0.01302 2.05687 D9 0.09024 -0.00036 0.00019 -0.02327 -0.02308 0.06715 D10 -3.04900 0.00060 0.00062 0.03887 0.03955 -3.00945 D11 0.16122 0.00010 0.00076 0.02163 0.02243 0.18365 D12 1.56574 0.00047 0.00074 0.02763 0.02834 1.59407 D13 -1.50723 -0.00002 0.00088 0.01039 0.01121 -1.49601 D14 -0.74259 0.00046 0.00073 0.03128 0.03202 -0.71057 D15 2.46763 -0.00003 0.00088 0.01404 0.01490 2.48253 D16 3.09754 -0.00020 -0.00004 0.00994 0.00989 3.10742 D17 -0.04660 -0.00041 -0.00008 0.00215 0.00207 -0.04453 D18 -1.15291 0.00037 -0.00014 0.01781 0.01768 -1.13523 D19 1.98614 0.00015 -0.00019 0.01001 0.00986 1.99600 D20 1.11485 0.00040 -0.00014 0.01781 0.01762 1.13248 D21 -2.02929 0.00018 -0.00019 0.01001 0.00981 -2.01948 D22 -1.82155 0.00010 -0.00082 0.02162 0.02078 -1.80077 D23 1.37496 0.00011 -0.00073 0.02343 0.02268 1.39764 D24 -0.00565 -0.00013 -0.00078 0.00922 0.00847 0.00281 D25 -3.09234 -0.00012 -0.00069 0.01104 0.01037 -3.08196 D26 2.29766 -0.00002 -0.00079 0.01612 0.01532 2.31298 D27 -0.78902 -0.00001 -0.00070 0.01793 0.01723 -0.77179 D28 -0.04696 -0.00043 -0.00008 0.00214 0.00206 -0.04491 D29 3.12437 -0.00013 -0.00011 0.00201 0.00190 3.12627 D30 -2.16752 -0.00016 -0.00010 0.01334 0.01324 -2.15428 D31 1.00381 0.00014 -0.00012 0.01322 0.01309 1.01690 D32 1.86395 -0.00007 -0.00010 0.01214 0.01205 1.87601 D33 -1.24790 0.00023 -0.00012 0.01201 0.01190 -1.23600 D34 3.07459 -0.00005 0.00010 -0.00472 -0.00462 3.06998 D35 -0.12280 -0.00007 0.00001 -0.00663 -0.00663 -0.12943 D36 -3.12905 -0.00003 -0.00008 -0.02832 -0.02840 3.12574 D37 -1.04440 -0.00014 -0.00008 -0.03016 -0.03024 -1.07465 D38 1.06425 -0.00014 -0.00009 -0.03049 -0.03058 1.03367 D39 0.07076 -0.00019 0.00049 -0.01895 -0.01843 0.05233 D40 -3.13585 0.00037 0.00034 -0.00225 -0.00194 -3.13779 D41 -3.00894 -0.00031 0.00083 -0.01337 -0.01253 -3.02147 D42 -0.93984 -0.00033 0.00087 -0.01395 -0.01308 -0.95292 D43 1.20979 0.00015 0.00086 -0.00999 -0.00915 1.20064 D44 0.04844 0.00047 0.00009 -0.00208 -0.00200 0.04644 D45 -3.12386 0.00013 0.00011 -0.00216 -0.00204 -3.12591 D46 -3.09582 0.00024 0.00004 -0.01027 -0.01026 -3.10608 D47 0.01506 -0.00009 0.00006 -0.01034 -0.01030 0.00476 Item Value Threshold Converged? Maximum Force 0.002097 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.084499 0.001800 NO RMS Displacement 0.023732 0.001200 NO Predicted change in Energy=-1.138152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835078 -0.518806 0.457492 2 6 0 -0.338744 -1.225547 -0.334919 3 6 0 -1.396266 -0.353254 -0.988028 4 8 0 -2.543663 -0.335863 -0.284282 5 6 0 0.664343 0.966306 0.752479 6 8 0 1.726463 1.625122 1.290534 7 6 0 -3.557349 0.544010 -0.797167 8 1 0 -4.412631 0.426493 -0.130774 9 1 0 -3.194307 1.574499 -0.781065 10 1 0 -3.824754 0.270041 -1.821174 11 6 0 2.982377 0.978498 1.515784 12 1 0 3.588421 1.703874 2.061091 13 1 0 2.877734 0.073221 2.122135 14 1 0 3.482203 0.734288 0.571279 15 6 0 0.409806 -1.418693 1.620972 16 1 0 0.817697 -1.534305 2.620844 17 6 0 -0.615795 -1.965965 0.959977 18 1 0 -1.370477 -2.700809 1.219402 19 1 0 1.824102 -0.728694 0.036046 20 1 0 0.072770 -1.858138 -1.130937 21 8 0 -1.231796 0.203990 -2.050823 22 8 0 -0.364826 1.574454 0.586053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582800 0.000000 3 C 2.663800 1.518485 0.000000 4 O 3.464041 2.378185 1.346135 0.000000 5 C 1.523721 2.644398 3.002784 3.614114 0.000000 6 O 2.466770 3.877305 4.342494 4.955752 1.360750 7 C 4.690113 3.701949 2.347721 1.436937 4.516904 8 H 5.364522 4.400848 3.231308 2.024301 5.181428 9 H 4.706580 4.024120 2.644242 2.078368 4.196527 10 H 5.246774 4.074065 2.642004 2.090539 5.221156 11 C 2.823614 4.394629 5.216814 5.958599 2.440505 12 H 3.884937 5.453898 6.194837 6.874864 3.287355 13 H 2.700737 4.250841 5.303025 5.945564 2.751846 14 H 2.930949 4.388825 5.235804 6.179665 2.833196 15 C 1.531122 2.103127 3.347228 3.677702 2.550938 16 H 2.389902 3.188922 4.395506 4.601604 3.125277 17 C 2.109927 1.517146 2.646639 2.814620 3.206247 18 H 3.194700 2.378399 3.222488 3.038157 4.219744 19 H 1.095372 2.249974 3.400067 4.397078 2.175165 20 H 2.213149 1.096887 2.107882 3.143226 3.445969 21 O 3.329571 2.405295 1.211240 2.265635 3.469146 22 O 2.416202 2.947690 2.694004 3.025578 1.206951 6 7 8 9 10 6 O 0.000000 7 C 5.783250 0.000000 8 H 6.414461 1.090595 0.000000 9 H 5.339295 1.092688 1.795859 0.000000 10 H 6.506534 1.093231 1.796533 1.783508 0.000000 11 C 1.430448 6.950291 7.596184 6.616809 7.614082 12 H 2.016643 7.783120 8.393617 7.355270 8.490173 13 H 2.103659 7.081968 7.638706 6.895803 7.778932 14 H 2.096076 7.173852 7.931962 6.863715 7.702661 15 C 3.332804 5.043602 5.452451 5.264847 5.712416 16 H 3.546486 5.928172 6.226754 6.110141 6.673795 17 C 4.300157 4.247384 4.618393 4.713262 4.799161 18 H 5.320693 4.402024 4.567023 5.060285 4.908618 19 H 2.669031 5.592320 6.345008 5.581828 6.029620 20 H 4.553167 4.365717 5.132124 4.751758 4.494026 21 O 4.683543 2.663731 3.722071 2.709618 2.603946 22 O 2.207340 3.628680 4.268066 3.142448 4.412181 11 12 13 14 15 11 C 0.000000 12 H 1.091247 0.000000 13 H 1.094595 1.779840 0.000000 14 H 1.096155 1.780708 1.790963 0.000000 15 C 3.517912 4.477468 2.927053 3.895741 0.000000 16 H 3.495880 4.298376 2.660189 4.055468 1.086041 17 C 4.682481 5.688199 4.208757 4.923011 1.337265 18 H 5.707230 6.685831 5.153393 5.980673 2.230356 19 H 2.538844 3.623674 2.470825 2.275102 2.233455 20 H 4.849480 5.936058 4.709613 4.608953 2.807082 21 O 5.574926 6.510912 5.858235 5.420186 4.337053 22 O 3.524675 4.221451 3.889401 3.937731 3.260374 16 17 18 19 20 16 H 0.000000 17 C 2.236003 0.000000 18 H 2.848310 1.084823 0.000000 19 H 2.888432 2.887488 3.936357 0.000000 20 H 3.838704 2.204013 2.883947 2.388443 0.000000 21 O 5.389486 3.762058 4.376238 3.816207 2.607768 22 O 3.899117 3.568945 4.437379 3.224656 3.862931 21 22 21 O 0.000000 22 O 3.095630 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.008434 0.658424 -0.424125 2 6 0 0.485079 1.099450 -0.707267 3 6 0 1.577473 0.048616 -0.616591 4 8 0 2.284100 0.149923 0.524679 5 6 0 -1.209117 -0.717741 0.198469 6 8 0 -2.485096 -1.178721 0.303421 7 6 0 3.275130 -0.872444 0.718101 8 1 0 3.759384 -0.636217 1.666306 9 1 0 2.791531 -1.851164 0.765044 10 1 0 4.001452 -0.866021 -0.098948 11 6 0 -3.600012 -0.440971 -0.205371 12 1 0 -4.484828 -0.985262 0.128795 13 1 0 -3.636689 0.578220 0.192174 14 1 0 -3.593129 -0.409662 -1.301057 15 6 0 -1.005483 1.792403 0.604671 16 1 0 -1.787303 2.164141 1.260456 17 6 0 0.275176 2.117228 0.398084 18 1 0 0.941019 2.858207 0.827553 19 1 0 -1.669300 0.804719 -1.285342 20 1 0 0.563578 1.539112 -1.709113 21 8 0 1.813110 -0.740650 -1.504643 22 8 0 -0.315186 -1.393785 0.646332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6799222 0.6518438 0.5599531 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.1367448483 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.20D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000163 -0.000304 0.001994 Ang= 0.23 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=206216512. 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) = -611.702857433 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0090 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 0.000054032 0.001148421 0.000487701 2 6 -0.000770286 -0.000620035 0.000609547 3 6 -0.000510683 -0.000185634 -0.000640958 4 8 0.000273477 0.000102748 0.000044701 5 6 0.001639260 -0.000155597 -0.000586739 6 8 -0.000398118 -0.000013078 0.000068523 7 6 0.000202969 -0.000104995 -0.000131961 8 1 0.000104191 -0.000041889 0.000013201 9 1 -0.000010181 0.000072355 0.000030634 10 1 0.000014266 -0.000007678 -0.000035160 11 6 -0.000070402 0.000279855 -0.000530767 12 1 -0.000051716 0.000081692 -0.000041537 13 1 -0.000050673 -0.000138862 0.000147461 14 1 0.000026696 0.000046401 0.000278255 15 6 -0.000297576 -0.000462711 -0.000559212 16 1 -0.000162562 -0.000039776 -0.000054426 17 6 0.000121635 0.000132305 0.000010969 18 1 0.000058753 -0.000144850 -0.000090478 19 1 -0.000082448 -0.000276342 0.000030700 20 1 0.000191592 0.000136979 0.000063809 21 8 -0.000065507 0.000037298 0.000460238 22 8 -0.000216719 0.000153394 0.000425502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639260 RMS 0.000365887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162637 RMS 0.000244138 Search for a local minimum. Step number 51 out of a maximum of 117 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 46 47 49 48 50 51 DE= -1.29D-04 DEPred=-1.14D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 6.4365D-01 3.7567D-01 Trust test= 1.13D+00 RLast= 1.25D-01 DXMaxT set to 3.83D-01 ITU= 1 0 -1 1 1 0 -1 1 1 1 0 0 -1 -1 0 -1 1 -1 1 1 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 ITU= 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00174 0.00255 0.00280 0.00606 0.01091 Eigenvalues --- 0.01305 0.01453 0.01813 0.02127 0.03512 Eigenvalues --- 0.03774 0.04311 0.05457 0.05554 0.06805 Eigenvalues --- 0.07111 0.07730 0.09755 0.09931 0.10262 Eigenvalues --- 0.10516 0.10672 0.12829 0.14153 0.15897 Eigenvalues --- 0.16042 0.16051 0.16253 0.16393 0.16795 Eigenvalues --- 0.17404 0.20598 0.22294 0.24300 0.25394 Eigenvalues --- 0.26564 0.27534 0.28102 0.29922 0.30554 Eigenvalues --- 0.31749 0.32024 0.32543 0.33792 0.34062 Eigenvalues --- 0.34103 0.34230 0.34365 0.34879 0.35865 Eigenvalues --- 0.37564 0.37969 0.39308 0.40568 0.49103 Eigenvalues --- 0.49800 0.51281 0.65712 1.00902 1.03187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 RFO step: Lambda=-1.26651684D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18668 -0.18668 Iteration 1 RMS(Cart)= 0.02063333 RMS(Int)= 0.00018968 Iteration 2 RMS(Cart)= 0.00024098 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99106 0.00065 0.00120 0.00281 0.00401 2.99507 R2 2.87942 0.00010 -0.00041 -0.00007 -0.00048 2.87894 R3 2.89340 0.00022 -0.00038 0.00064 0.00026 2.89367 R4 2.06995 -0.00003 0.00031 -0.00077 -0.00046 2.06950 R5 2.86952 0.00003 0.00086 -0.00014 0.00072 2.87024 R6 2.86699 -0.00040 -0.00039 -0.00160 -0.00200 2.86499 R7 2.07282 -0.00005 -0.00007 -0.00008 -0.00015 2.07267 R8 2.54383 -0.00054 0.00033 -0.00125 -0.00092 2.54291 R9 2.28891 -0.00040 -0.00016 -0.00020 -0.00037 2.28855 R10 2.71542 -0.00023 0.00018 -0.00028 -0.00010 2.71532 R11 2.57144 -0.00033 0.00104 -0.00068 0.00037 2.57181 R12 2.28081 0.00020 -0.00016 0.00014 -0.00002 2.28078 R13 2.70315 -0.00027 0.00063 -0.00052 0.00011 2.70327 R14 2.06093 -0.00007 0.00004 -0.00016 -0.00012 2.06081 R15 2.06488 0.00007 0.00006 0.00025 0.00031 2.06519 R16 2.06591 0.00003 -0.00012 -0.00013 -0.00025 2.06565 R17 2.06216 0.00000 -0.00003 0.00003 0.00000 2.06216 R18 2.06848 0.00020 -0.00025 0.00057 0.00032 2.06880 R19 2.07143 -0.00024 0.00010 -0.00034 -0.00024 2.07119 R20 2.05232 -0.00011 -0.00015 0.00000 -0.00015 2.05217 R21 2.52707 -0.00026 -0.00019 -0.00041 -0.00061 2.52646 R22 2.05002 0.00004 0.00011 0.00012 0.00023 2.05025 A1 2.03647 0.00034 0.00102 0.00053 0.00154 2.03800 A2 1.48270 -0.00052 0.00007 -0.00250 -0.00244 1.48026 A3 1.97298 -0.00007 -0.00114 -0.00154 -0.00270 1.97029 A4 1.97643 0.00044 0.00279 0.00006 0.00284 1.97928 A5 1.94166 -0.00020 -0.00069 0.00274 0.00206 1.94372 A6 2.01588 -0.00002 -0.00183 -0.00060 -0.00244 2.01344 A7 2.06611 -0.00004 -0.00122 -0.00003 -0.00126 2.06486 A8 1.49677 0.00020 -0.00056 0.00141 0.00085 1.49762 A9 1.92048 -0.00018 0.00180 -0.00316 -0.00137 1.91911 A10 2.11797 0.00005 -0.00084 0.00118 0.00033 2.11830 A11 1.85505 0.00006 -0.00061 -0.00039 -0.00100 1.85405 A12 1.98936 -0.00011 0.00182 0.00078 0.00260 1.99196 A13 1.95647 -0.00002 -0.00056 0.00006 -0.00050 1.95597 A14 2.14970 0.00013 0.00010 -0.00050 -0.00041 2.14930 A15 2.17549 -0.00010 0.00044 0.00059 0.00103 2.17653 A16 2.00712 -0.00051 -0.00009 -0.00108 -0.00117 2.00595 A17 2.04989 0.00116 0.00028 0.00186 0.00213 2.05203 A18 2.16513 -0.00039 0.00080 -0.00134 -0.00055 2.16458 A19 2.06705 -0.00078 -0.00092 -0.00082 -0.00175 2.06530 A20 2.12787 0.00065 0.00036 -0.00039 -0.00003 2.12784 A21 1.84332 -0.00015 0.00003 -0.00084 -0.00081 1.84251 A22 1.91540 0.00005 -0.00060 -0.00016 -0.00076 1.91464 A23 1.93203 0.00001 -0.00009 0.00057 0.00049 1.93252 A24 1.93176 0.00001 -0.00004 -0.00042 -0.00046 1.93130 A25 1.93213 0.00006 0.00036 0.00048 0.00084 1.93296 A26 1.90859 0.00002 0.00031 0.00034 0.00065 1.90924 A27 1.83984 -0.00020 -0.00053 -0.00049 -0.00102 1.83882 A28 1.95752 -0.00006 0.00041 -0.00078 -0.00037 1.95715 A29 1.94483 0.00027 -0.00122 0.00099 -0.00024 1.94459 A30 1.90290 0.00004 0.00000 0.00020 0.00020 1.90310 A31 1.90226 -0.00007 0.00028 -0.00018 0.00009 1.90236 A32 1.91415 0.00000 0.00103 0.00023 0.00126 1.91541 A33 2.28875 -0.00004 -0.00047 -0.00088 -0.00135 2.28740 A34 1.64882 0.00034 -0.00011 0.00203 0.00192 1.65074 A35 2.34556 -0.00030 0.00057 -0.00115 -0.00058 2.34498 A36 1.65299 -0.00003 0.00064 -0.00085 -0.00021 1.65277 A37 2.29393 -0.00004 -0.00100 0.00036 -0.00064 2.29328 A38 2.33582 0.00006 0.00036 0.00044 0.00079 2.33661 D1 0.21469 -0.00006 -0.00529 0.00245 -0.00284 0.21185 D2 -1.94194 -0.00023 -0.00363 0.00023 -0.00339 -1.94534 D3 2.35152 -0.00017 -0.00550 -0.00086 -0.00637 2.34516 D4 2.19587 0.00021 -0.00200 0.00131 -0.00069 2.19518 D5 0.03924 0.00004 -0.00034 -0.00091 -0.00125 0.03799 D6 -1.95048 0.00010 -0.00221 -0.00201 -0.00422 -1.95470 D7 -2.06968 -0.00004 -0.00410 -0.00059 -0.00468 -2.07435 D8 2.05687 -0.00021 -0.00243 -0.00281 -0.00523 2.05164 D9 0.06715 -0.00015 -0.00431 -0.00390 -0.00821 0.05895 D10 -3.00945 -0.00006 0.00738 0.01427 0.02167 -2.98779 D11 0.18365 0.00015 0.00419 0.02128 0.02548 0.20912 D12 1.59407 0.00016 0.00529 0.01704 0.02232 1.61639 D13 -1.49601 0.00037 0.00209 0.02405 0.02613 -1.46988 D14 -0.71057 -0.00003 0.00598 0.01529 0.02127 -0.68930 D15 2.48253 0.00018 0.00278 0.02230 0.02508 2.50761 D16 3.10742 -0.00011 0.00185 0.00046 0.00231 3.10973 D17 -0.04453 -0.00005 0.00039 0.00104 0.00143 -0.04310 D18 -1.13523 0.00009 0.00330 -0.00005 0.00326 -1.13198 D19 1.99600 0.00015 0.00184 0.00053 0.00238 1.99838 D20 1.13248 0.00021 0.00329 0.00345 0.00673 1.13920 D21 -2.01948 0.00028 0.00183 0.00403 0.00585 -2.01363 D22 -1.80077 -0.00009 0.00388 -0.01234 -0.00847 -1.80924 D23 1.39764 -0.00027 0.00423 -0.01511 -0.01088 1.38676 D24 0.00281 0.00019 0.00158 -0.00961 -0.00803 -0.00521 D25 -3.08196 0.00001 0.00194 -0.01238 -0.01044 -3.09240 D26 2.31298 0.00013 0.00286 -0.00773 -0.00488 2.30811 D27 -0.77179 -0.00005 0.00322 -0.01050 -0.00729 -0.77908 D28 -0.04491 -0.00005 0.00038 0.00104 0.00143 -0.04348 D29 3.12627 0.00011 0.00035 0.00297 0.00332 3.12960 D30 -2.15428 -0.00016 0.00247 -0.00019 0.00228 -2.15200 D31 1.01690 0.00001 0.00244 0.00174 0.00418 1.02108 D32 1.87601 -0.00017 0.00225 -0.00174 0.00052 1.87653 D33 -1.23600 -0.00001 0.00222 0.00020 0.00242 -1.23358 D34 3.06998 -0.00008 -0.00086 0.00037 -0.00049 3.06949 D35 -0.12943 0.00012 -0.00124 0.00315 0.00191 -0.12752 D36 3.12574 -0.00002 -0.00530 -0.01271 -0.01801 3.10773 D37 -1.07465 -0.00007 -0.00565 -0.01377 -0.01941 -1.09406 D38 1.03367 0.00000 -0.00571 -0.01308 -0.01879 1.01488 D39 0.05233 0.00012 -0.00344 0.00852 0.00508 0.05741 D40 -3.13779 -0.00007 -0.00036 0.00189 0.00152 -3.13627 D41 -3.02147 -0.00001 -0.00234 -0.00014 -0.00248 -3.02395 D42 -0.95292 -0.00011 -0.00244 -0.00062 -0.00306 -0.95598 D43 1.20064 0.00005 -0.00171 -0.00015 -0.00186 1.19878 D44 0.04644 0.00006 -0.00037 -0.00103 -0.00141 0.04503 D45 -3.12591 -0.00011 -0.00038 -0.00304 -0.00342 -3.12933 D46 -3.10608 0.00014 -0.00191 -0.00042 -0.00234 -3.10842 D47 0.00476 -0.00004 -0.00192 -0.00243 -0.00436 0.00041 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.067837 0.001800 NO RMS Displacement 0.020637 0.001200 NO Predicted change in Energy=-2.237294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830618 -0.521402 0.474500 2 6 0 -0.340743 -1.226165 -0.327499 3 6 0 -1.393525 -0.349642 -0.983484 4 8 0 -2.547506 -0.341605 -0.291360 5 6 0 0.662911 0.963595 0.770492 6 8 0 1.730808 1.626423 1.292434 7 6 0 -3.556794 0.541767 -0.806759 8 1 0 -4.424940 0.402315 -0.161670 9 1 0 -3.202310 1.574385 -0.758166 10 1 0 -3.799326 0.289660 -1.842366 11 6 0 2.993435 0.985326 1.495214 12 1 0 3.604999 1.714045 2.029793 13 1 0 2.903271 0.079762 2.103762 14 1 0 3.477503 0.744140 0.541911 15 6 0 0.395017 -1.425171 1.631314 16 1 0 0.794961 -1.542984 2.634049 17 6 0 -0.625625 -1.970830 0.962014 18 1 0 -1.380863 -2.708281 1.212783 19 1 0 1.820758 -0.736046 0.058736 20 1 0 0.076071 -1.853450 -1.124848 21 8 0 -1.217909 0.219599 -2.037884 22 8 0 -0.370424 1.569281 0.621951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584923 0.000000 3 C 2.664963 1.518867 0.000000 4 O 3.468514 2.377721 1.345650 0.000000 5 C 1.523468 2.647255 3.004988 3.624619 0.000000 6 O 2.468302 3.879790 4.341209 4.968452 1.360944 7 C 4.692690 3.701115 2.346396 1.436887 4.524552 8 H 5.373904 4.400012 3.229597 2.023609 5.202902 9 H 4.709171 4.027048 2.650350 2.077906 4.201166 10 H 5.240427 4.068703 2.633300 2.090734 5.214670 11 C 2.826635 4.396558 5.212628 5.971149 2.440703 12 H 3.887590 5.456239 6.190629 6.889614 3.287080 13 H 2.704031 4.259120 5.308289 5.968680 2.752814 14 H 2.934645 4.383717 5.220162 6.178504 2.832373 15 C 1.531262 2.101879 3.345566 3.678211 2.553231 16 H 2.389257 3.187627 4.393185 4.601458 3.126215 17 C 2.111670 1.516089 2.646296 2.814063 3.210585 18 H 3.196583 2.377180 3.222876 3.037212 4.225554 19 H 1.095130 2.249774 3.401050 4.399987 2.176232 20 H 2.213957 1.096807 2.107400 3.140626 3.445641 21 O 3.325299 2.405217 1.211047 2.265640 3.460923 22 O 2.415615 2.952432 2.703039 3.037320 1.206938 6 7 8 9 10 6 O 0.000000 7 C 5.791531 0.000000 8 H 6.442522 1.090534 0.000000 9 H 5.342595 1.092850 1.795656 0.000000 10 H 6.495868 1.093097 1.796893 1.783939 0.000000 11 C 1.430507 6.957106 7.623479 6.619060 7.600329 12 H 2.015928 7.791762 8.426332 7.357423 8.476233 13 H 2.103588 7.100494 7.677167 6.906710 7.780797 14 H 2.095865 7.165277 7.941062 6.855611 7.670956 15 C 3.348344 5.042802 5.457699 5.258109 5.709607 16 H 3.566634 5.926476 6.232784 6.099449 6.671158 17 C 4.313025 4.246581 4.618363 4.708171 4.800702 18 H 5.336525 4.401822 4.564136 5.054062 4.916355 19 H 2.666714 5.594636 6.352416 5.588974 6.020931 20 H 4.548728 4.363021 5.125942 4.757341 4.486252 21 O 4.665309 2.662676 3.720028 2.722310 2.589759 22 O 2.206352 3.640049 4.291267 3.150290 4.412218 11 12 13 14 15 11 C 0.000000 12 H 1.091246 0.000000 13 H 1.094764 1.780106 0.000000 14 H 1.096029 1.780664 1.791792 0.000000 15 C 3.546942 4.507488 2.963000 3.923573 0.000000 16 H 3.538726 4.343924 2.712835 4.099268 1.085961 17 C 4.703270 5.711097 4.238115 4.937935 1.336943 18 H 5.732101 6.714409 5.188528 5.997749 2.230535 19 H 2.530170 3.615457 2.453469 2.273589 2.231734 20 H 4.840908 5.927235 4.706835 4.592962 2.807415 21 O 5.550183 6.483811 5.844391 5.383063 4.332414 22 O 3.524079 4.219830 3.889924 3.936217 3.251377 16 17 18 19 20 16 H 0.000000 17 C 2.235356 0.000000 18 H 2.848179 1.084944 0.000000 19 H 2.887152 2.885375 3.933435 0.000000 20 H 3.839596 2.204800 2.884078 2.386084 0.000000 21 O 5.383799 3.761404 4.377884 3.813472 2.608745 22 O 3.884951 3.565551 4.434817 3.230019 3.868559 21 22 21 O 0.000000 22 O 3.100741 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.008688 0.663727 -0.414450 2 6 0 0.487127 1.095631 -0.711059 3 6 0 1.573642 0.038192 -0.620135 4 8 0 2.294436 0.149839 0.510689 5 6 0 -1.214754 -0.708144 0.215200 6 8 0 -2.490349 -1.173228 0.308591 7 6 0 3.280053 -0.877572 0.704672 8 1 0 3.790215 -0.622018 1.634021 9 1 0 2.787384 -1.849334 0.789981 10 1 0 3.984902 -0.900087 -0.130519 11 6 0 -3.601288 -0.446235 -0.223994 12 1 0 -4.487608 -0.992341 0.103150 13 1 0 -3.648826 0.576607 0.163359 14 1 0 -3.578525 -0.426578 -1.319610 15 6 0 -0.989028 1.804808 0.606488 16 1 0 -1.762932 2.184312 1.267064 17 6 0 0.291055 2.122191 0.387237 18 1 0 0.963862 2.864275 0.804066 19 1 0 -1.673172 0.813011 -1.272054 20 1 0 0.560293 1.524543 -1.717869 21 8 0 1.790845 -0.765374 -1.499759 22 8 0 -0.325470 -1.377235 0.682311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6757066 0.6514245 0.5594035 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.8578018459 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.19D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003507 -0.001025 0.001586 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.702887612 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0090 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 -0.000492404 0.000351868 0.000016303 2 6 -0.000391675 0.000258347 0.000086798 3 6 0.000215103 -0.000437206 0.000023624 4 8 0.000085291 0.000187179 -0.000156518 5 6 0.001437664 0.000145961 -0.000074052 6 8 -0.000303365 -0.000338729 -0.000137115 7 6 0.000004644 0.000002342 0.000126144 8 1 -0.000002941 0.000023907 -0.000020516 9 1 -0.000033721 0.000006949 -0.000054612 10 1 0.000003966 -0.000014688 -0.000028823 11 6 -0.000218152 0.000431084 -0.000349076 12 1 0.000034824 0.000014827 -0.000017876 13 1 0.000006424 -0.000119327 0.000076518 14 1 0.000082067 -0.000047774 0.000258291 15 6 -0.000050991 -0.000099601 -0.000022749 16 1 -0.000057340 -0.000077907 0.000002278 17 6 0.000046012 -0.000112737 -0.000056066 18 1 0.000123354 -0.000020017 -0.000025118 19 1 -0.000051971 -0.000205948 0.000006295 20 1 0.000189677 -0.000081076 0.000087001 21 8 -0.000119358 0.000199282 0.000140763 22 8 -0.000507109 -0.000066736 0.000118504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437664 RMS 0.000252101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000889480 RMS 0.000168338 Search for a local minimum. Step number 52 out of a maximum of 117 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 46 47 49 48 50 51 52 DE= -3.02D-05 DEPred=-2.24D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 6.4365D-01 2.2043D-01 Trust test= 1.35D+00 RLast= 7.35D-02 DXMaxT set to 3.83D-01 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 0 0 -1 -1 0 -1 1 -1 1 ITU= 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 ITU= 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00151 0.00256 0.00285 0.00499 0.01085 Eigenvalues --- 0.01320 0.01474 0.01839 0.02136 0.03500 Eigenvalues --- 0.03686 0.04270 0.05300 0.05518 0.06493 Eigenvalues --- 0.07127 0.07806 0.09762 0.09942 0.10257 Eigenvalues --- 0.10541 0.10678 0.12736 0.14226 0.15879 Eigenvalues --- 0.16027 0.16050 0.16253 0.16378 0.16851 Eigenvalues --- 0.17387 0.20581 0.22611 0.24190 0.25207 Eigenvalues --- 0.26654 0.27646 0.28402 0.29971 0.30761 Eigenvalues --- 0.31716 0.32028 0.32602 0.33794 0.34049 Eigenvalues --- 0.34147 0.34232 0.34361 0.35218 0.36720 Eigenvalues --- 0.37594 0.37993 0.40124 0.41120 0.48034 Eigenvalues --- 0.49963 0.51570 0.63408 1.01043 1.03465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 RFO step: Lambda=-5.75791197D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45668 -0.38982 -0.06685 Iteration 1 RMS(Cart)= 0.01817425 RMS(Int)= 0.00010925 Iteration 2 RMS(Cart)= 0.00016454 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99507 -0.00012 0.00226 -0.00097 0.00129 2.99636 R2 2.87894 -0.00007 -0.00037 -0.00095 -0.00131 2.87762 R3 2.89367 0.00015 -0.00001 0.00030 0.00029 2.89396 R4 2.06950 -0.00001 -0.00010 -0.00001 -0.00011 2.06939 R5 2.87024 -0.00014 0.00064 -0.00051 0.00013 2.87037 R6 2.86499 -0.00007 -0.00105 -0.00015 -0.00121 2.86378 R7 2.07267 0.00006 -0.00009 0.00036 0.00027 2.07293 R8 2.54291 -0.00012 -0.00030 0.00021 -0.00009 2.54282 R9 2.28855 -0.00005 -0.00022 -0.00003 -0.00025 2.28830 R10 2.71532 0.00002 0.00002 0.00045 0.00047 2.71580 R11 2.57181 -0.00041 0.00054 -0.00088 -0.00034 2.57147 R12 2.28078 0.00039 -0.00007 0.00039 0.00032 2.28110 R13 2.70327 -0.00021 0.00028 -0.00010 0.00018 2.70345 R14 2.06081 -0.00001 -0.00004 0.00001 -0.00002 2.06079 R15 2.06519 -0.00001 0.00016 -0.00015 0.00002 2.06520 R16 2.06565 0.00003 -0.00016 0.00012 -0.00004 2.06561 R17 2.06216 0.00002 -0.00001 0.00008 0.00007 2.06222 R18 2.06880 0.00014 0.00006 0.00036 0.00041 2.06922 R19 2.07119 -0.00018 -0.00007 -0.00031 -0.00038 2.07081 R20 2.05217 -0.00001 -0.00012 0.00016 0.00003 2.05220 R21 2.52646 -0.00004 -0.00035 -0.00015 -0.00051 2.52595 R22 2.05025 -0.00008 0.00015 -0.00030 -0.00015 2.05010 A1 2.03800 -0.00007 0.00107 0.00022 0.00129 2.03929 A2 1.48026 -0.00006 -0.00109 0.00009 -0.00100 1.47926 A3 1.97029 -0.00005 -0.00164 -0.00152 -0.00318 1.96711 A4 1.97928 0.00019 0.00230 0.00113 0.00342 1.98270 A5 1.94372 0.00005 0.00070 0.00193 0.00263 1.94635 A6 2.01344 -0.00009 -0.00177 -0.00254 -0.00433 2.00911 A7 2.06486 -0.00013 -0.00101 -0.00201 -0.00302 2.06183 A8 1.49762 0.00009 0.00019 0.00028 0.00047 1.49809 A9 1.91911 -0.00010 0.00002 -0.00056 -0.00055 1.91856 A10 2.11830 0.00011 -0.00015 0.00009 -0.00007 2.11823 A11 1.85405 0.00013 -0.00067 0.00146 0.00079 1.85484 A12 1.99196 -0.00015 0.00184 0.00022 0.00205 1.99402 A13 1.95597 0.00017 -0.00043 0.00060 0.00016 1.95613 A14 2.14930 0.00014 -0.00015 0.00059 0.00044 2.14974 A15 2.17653 -0.00030 0.00063 -0.00106 -0.00043 2.17610 A16 2.00595 0.00003 -0.00057 0.00041 -0.00016 2.00579 A17 2.05203 0.00089 0.00108 0.00151 0.00258 2.05461 A18 2.16458 -0.00072 0.00004 -0.00198 -0.00195 2.16263 A19 2.06530 -0.00017 -0.00113 0.00056 -0.00057 2.06473 A20 2.12784 0.00066 0.00011 0.00016 0.00027 2.12811 A21 1.84251 0.00005 -0.00036 0.00046 0.00010 1.84260 A22 1.91464 0.00008 -0.00056 0.00075 0.00019 1.91483 A23 1.93252 -0.00005 0.00019 -0.00061 -0.00042 1.93210 A24 1.93130 -0.00002 -0.00023 0.00016 -0.00007 1.93123 A25 1.93296 -0.00001 0.00051 -0.00039 0.00012 1.93309 A26 1.90924 -0.00004 0.00041 -0.00033 0.00008 1.90932 A27 1.83882 -0.00003 -0.00066 0.00001 -0.00065 1.83817 A28 1.95715 -0.00004 -0.00002 -0.00020 -0.00022 1.95693 A29 1.94459 0.00032 -0.00055 0.00103 0.00048 1.94507 A30 1.90310 -0.00003 0.00009 -0.00029 -0.00020 1.90290 A31 1.90236 -0.00011 0.00014 -0.00023 -0.00009 1.90227 A32 1.91541 -0.00012 0.00094 -0.00033 0.00061 1.91602 A33 2.28740 0.00010 -0.00078 0.00021 -0.00058 2.28683 A34 1.65074 -0.00001 0.00084 -0.00016 0.00067 1.65141 A35 2.34498 -0.00009 -0.00006 -0.00004 -0.00011 2.34487 A36 1.65277 -0.00002 0.00013 -0.00002 0.00011 1.65288 A37 2.29328 0.00003 -0.00065 0.00008 -0.00057 2.29271 A38 2.33661 -0.00002 0.00049 -0.00007 0.00043 2.33704 D1 0.21185 -0.00005 -0.00319 -0.00368 -0.00687 0.20498 D2 -1.94534 -0.00020 -0.00285 -0.00341 -0.00626 -1.95160 D3 2.34516 -0.00006 -0.00488 -0.00370 -0.00858 2.33658 D4 2.19518 0.00013 -0.00103 -0.00233 -0.00337 2.19181 D5 0.03799 -0.00002 -0.00069 -0.00207 -0.00276 0.03523 D6 -1.95470 0.00012 -0.00272 -0.00235 -0.00508 -1.95978 D7 -2.07435 0.00000 -0.00360 -0.00521 -0.00881 -2.08316 D8 2.05164 -0.00015 -0.00326 -0.00495 -0.00820 2.04344 D9 0.05895 -0.00001 -0.00529 -0.00523 -0.01052 0.04843 D10 -2.98779 0.00005 0.01254 0.02012 0.03266 -2.95512 D11 0.20912 0.00015 0.01313 0.01821 0.03135 0.24047 D12 1.61639 0.00005 0.01209 0.01927 0.03135 1.64774 D13 -1.46988 0.00015 0.01268 0.01736 0.03004 -1.43984 D14 -0.68930 -0.00004 0.01185 0.02005 0.03190 -0.65740 D15 2.50761 0.00006 0.01245 0.01814 0.03058 2.53819 D16 3.10973 -0.00001 0.00171 0.00238 0.00409 3.11382 D17 -0.04310 0.00002 0.00079 0.00234 0.00313 -0.03997 D18 -1.13198 -0.00009 0.00267 0.00280 0.00547 -1.12651 D19 1.99838 -0.00005 0.00175 0.00276 0.00451 2.00289 D20 1.13920 0.00008 0.00425 0.00428 0.00852 1.14772 D21 -2.01363 0.00012 0.00333 0.00425 0.00757 -2.00606 D22 -1.80924 -0.00001 -0.00248 -0.00701 -0.00949 -1.81873 D23 1.38676 -0.00015 -0.00345 -0.00952 -0.01297 1.37379 D24 -0.00521 0.00010 -0.00310 -0.00807 -0.01117 -0.01638 D25 -3.09240 -0.00005 -0.00407 -0.01058 -0.01466 -3.10706 D26 2.30811 0.00012 -0.00120 -0.00606 -0.00726 2.30085 D27 -0.77908 -0.00003 -0.00218 -0.00857 -0.01075 -0.78983 D28 -0.04348 0.00002 0.00079 0.00236 0.00315 -0.04033 D29 3.12960 0.00004 0.00164 0.00261 0.00426 3.13385 D30 -2.15200 0.00009 0.00193 0.00456 0.00649 -2.14551 D31 1.02108 0.00011 0.00278 0.00482 0.00760 1.02867 D32 1.87653 -0.00007 0.00104 0.00189 0.00294 1.87947 D33 -1.23358 -0.00005 0.00190 0.00215 0.00404 -1.22954 D34 3.06949 -0.00003 -0.00053 0.00035 -0.00019 3.06930 D35 -0.12752 0.00013 0.00043 0.00296 0.00339 -0.12412 D36 3.10773 0.00000 -0.01012 0.01032 0.00020 3.10793 D37 -1.09406 0.00005 -0.01089 0.01116 0.00027 -1.09379 D38 1.01488 0.00002 -0.01063 0.01085 0.00022 1.01511 D39 0.05741 -0.00002 0.00109 -0.01615 -0.01506 0.04235 D40 -3.13627 -0.00014 0.00057 -0.01444 -0.01388 3.13304 D41 -3.02395 0.00001 -0.00197 0.01339 0.01142 -3.01253 D42 -0.95598 -0.00007 -0.00227 0.01294 0.01067 -0.94531 D43 1.19878 -0.00001 -0.00146 0.01312 0.01166 1.21044 D44 0.04503 -0.00003 -0.00078 -0.00246 -0.00324 0.04179 D45 -3.12933 -0.00004 -0.00170 -0.00272 -0.00443 -3.13376 D46 -3.10842 0.00001 -0.00175 -0.00249 -0.00425 -3.11267 D47 0.00041 0.00000 -0.00268 -0.00275 -0.00544 -0.00503 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.068670 0.001800 NO RMS Displacement 0.018175 0.001200 NO Predicted change in Energy=-1.431381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825696 -0.524455 0.490815 2 6 0 -0.340597 -1.226628 -0.322119 3 6 0 -1.388469 -0.344095 -0.978068 4 8 0 -2.550218 -0.348380 -0.299124 5 6 0 0.660607 0.960195 0.786440 6 8 0 1.736341 1.630424 1.281690 7 6 0 -3.555954 0.539637 -0.814182 8 1 0 -4.431065 0.389575 -0.181018 9 1 0 -3.204758 1.572402 -0.747855 10 1 0 -3.785783 0.300556 -1.855735 11 6 0 3.002015 0.992259 1.475181 12 1 0 3.617299 1.725235 1.999649 13 1 0 2.919243 0.090130 2.090242 14 1 0 3.477251 0.746709 0.518787 15 6 0 0.379965 -1.431912 1.641070 16 1 0 0.770075 -1.550689 2.647578 17 6 0 -0.633154 -1.977791 0.961139 18 1 0 -1.387455 -2.719494 1.201635 19 1 0 1.817635 -0.744836 0.082559 20 1 0 0.082187 -1.847750 -1.121342 21 8 0 -1.201910 0.242756 -2.020715 22 8 0 -0.378561 1.560874 0.658290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585607 0.000000 3 C 2.663207 1.518936 0.000000 4 O 3.471570 2.377871 1.345601 0.000000 5 C 1.522772 2.648303 3.002227 3.633209 0.000000 6 O 2.469466 3.879255 4.332397 4.978877 1.360766 7 C 4.694056 3.701396 2.346451 1.437137 4.529707 8 H 5.377765 4.400449 3.229699 2.023886 5.214088 9 H 4.709106 4.027311 2.650446 2.078264 4.203559 10 H 5.239530 4.068608 2.633057 2.090640 5.214076 11 C 2.829446 4.396226 5.203904 5.981033 2.440816 12 H 3.889824 5.456101 6.181151 6.900905 3.286212 13 H 2.705332 4.263789 5.306549 5.984678 2.749246 14 H 2.940643 4.379172 5.206309 6.180499 2.837375 15 C 1.531417 2.101300 3.342242 3.677548 2.555646 16 H 2.389115 3.187115 4.388676 4.599232 3.127355 17 C 2.112258 1.515449 2.645748 2.813961 3.214980 18 H 3.197107 2.376212 3.223914 3.037512 4.231672 19 H 1.095072 2.248078 3.400680 4.402385 2.177451 20 H 2.214265 1.096949 2.108159 3.139061 3.443655 21 O 3.317768 2.405448 1.210914 2.265226 3.444388 22 O 2.413894 2.955133 2.706748 3.045978 1.207108 6 7 8 9 10 6 O 0.000000 7 C 5.795764 0.000000 8 H 6.458802 1.090521 0.000000 9 H 5.341992 1.092859 1.795609 0.000000 10 H 6.488901 1.093075 1.796939 1.783979 0.000000 11 C 1.430603 6.960819 7.639169 6.618345 7.592605 12 H 2.015554 7.796078 8.444848 7.356126 8.467544 13 H 2.103693 7.110971 7.699047 6.910523 7.782827 14 H 2.096125 7.161400 7.947247 6.850941 7.654349 15 C 3.368503 5.040508 5.457456 5.251961 5.708112 16 H 3.594273 5.921804 6.230364 6.089495 6.668041 17 C 4.328565 4.246406 4.618774 4.705069 4.802573 18 H 5.355959 4.403162 4.565260 5.052076 4.921401 19 H 2.662027 5.597274 6.356305 5.593176 6.020641 20 H 4.539657 4.362343 5.124381 4.758250 4.485057 21 O 4.633014 2.661839 3.719340 2.720209 2.589780 22 O 2.205963 3.647865 4.301066 3.156702 4.417905 11 12 13 14 15 11 C 0.000000 12 H 1.091281 0.000000 13 H 1.094983 1.780185 0.000000 14 H 1.095826 1.780471 1.792189 0.000000 15 C 3.574811 4.536131 2.994378 3.949568 0.000000 16 H 3.580873 4.388413 2.760767 4.139878 1.085980 17 C 4.722276 5.732125 4.262710 4.951162 1.336675 18 H 5.754944 6.740920 5.218358 6.012171 2.230413 19 H 2.521835 3.607669 2.437519 2.273615 2.228884 20 H 4.830423 5.916403 4.703036 4.576866 2.809362 21 O 5.518699 6.448709 5.822987 5.347671 4.326142 22 O 3.524050 4.218193 3.884468 3.943300 3.240060 16 17 18 19 20 16 H 0.000000 17 C 2.235071 0.000000 18 H 2.848120 1.084864 0.000000 19 H 2.885498 2.880702 3.927366 0.000000 20 H 3.842680 2.205754 2.883748 2.382767 0.000000 21 O 5.375698 3.761085 4.380969 3.810086 2.613043 22 O 3.867616 3.560714 4.431099 3.235899 3.872738 21 22 21 O 0.000000 22 O 3.097161 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.008571 0.669638 -0.404052 2 6 0 0.487358 1.091340 -0.717917 3 6 0 1.566425 0.026462 -0.624027 4 8 0 2.304551 0.151580 0.494078 5 6 0 -1.218358 -0.697570 0.232789 6 8 0 -2.491298 -1.172793 0.306745 7 6 0 3.284307 -0.881084 0.691676 8 1 0 3.810144 -0.614113 1.608986 9 1 0 2.784890 -1.847003 0.800873 10 1 0 3.976487 -0.923775 -0.153237 11 6 0 -3.600965 -0.451610 -0.236541 12 1 0 -4.487322 -1.000252 0.086349 13 1 0 -3.655260 0.572317 0.147663 14 1 0 -3.570808 -0.435598 -1.331835 15 6 0 -0.971638 1.818299 0.608101 16 1 0 -1.735939 2.204985 1.275686 17 6 0 0.306603 2.129336 0.371339 18 1 0 0.986281 2.873975 0.771940 19 1 0 -1.678648 0.822730 -1.256544 20 1 0 0.553740 1.507809 -1.730559 21 8 0 1.762315 -0.796469 -1.490470 22 8 0 -0.332383 -1.356059 0.721205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6709263 0.6521655 0.5593947 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.7827160545 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.17D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004152 -0.001295 0.001489 Ang= 0.53 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=206216512. 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) = -611.702904366 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0090 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 -0.000240439 -0.000366558 -0.000056910 2 6 -0.000187254 0.000583160 -0.000231416 3 6 0.000146635 -0.000287993 0.000403609 4 8 -0.000021932 0.000155284 -0.000176006 5 6 0.001096998 0.000540798 -0.000066817 6 8 -0.000211670 -0.000534926 -0.000020042 7 6 0.000081537 -0.000056294 0.000153589 8 1 0.000005268 -0.000003270 -0.000012919 9 1 -0.000012164 -0.000017934 -0.000059562 10 1 -0.000022048 0.000010503 -0.000036021 11 6 -0.000292351 0.000507310 -0.000105559 12 1 0.000079375 -0.000020400 -0.000026052 13 1 0.000026612 -0.000023720 -0.000008752 14 1 0.000075335 -0.000112263 0.000123425 15 6 0.000004367 0.000203016 0.000225678 16 1 0.000032564 -0.000142056 -0.000043819 17 6 -0.000129932 -0.000289298 -0.000105387 18 1 0.000046091 0.000007771 0.000059379 19 1 -0.000091476 0.000018802 -0.000032872 20 1 0.000073831 -0.000113524 0.000115553 21 8 0.000005309 0.000122934 -0.000150148 22 8 -0.000464655 -0.000181341 0.000051049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096998 RMS 0.000239246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749184 RMS 0.000149763 Search for a local minimum. Step number 53 out of a maximum of 117 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 46 47 49 48 50 51 52 53 DE= -1.68D-05 DEPred=-1.43D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 6.4365D-01 2.7574D-01 Trust test= 1.17D+00 RLast= 9.19D-02 DXMaxT set to 3.83D-01 ITU= 1 1 1 0 -1 1 1 0 -1 1 1 1 0 0 -1 -1 0 -1 1 -1 ITU= 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 ITU= 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00128 0.00271 0.00314 0.00445 0.01082 Eigenvalues --- 0.01309 0.01489 0.01820 0.02126 0.03564 Eigenvalues --- 0.03630 0.04374 0.05114 0.05511 0.06302 Eigenvalues --- 0.07048 0.07801 0.09713 0.10034 0.10257 Eigenvalues --- 0.10534 0.10670 0.12624 0.14236 0.15876 Eigenvalues --- 0.16017 0.16053 0.16234 0.16408 0.16875 Eigenvalues --- 0.17142 0.20638 0.22344 0.24309 0.25106 Eigenvalues --- 0.26824 0.27600 0.28661 0.30077 0.30514 Eigenvalues --- 0.31712 0.32024 0.32648 0.33794 0.33990 Eigenvalues --- 0.34144 0.34231 0.34358 0.34978 0.36905 Eigenvalues --- 0.37609 0.37973 0.39982 0.41308 0.45544 Eigenvalues --- 0.50047 0.52543 0.62382 1.00694 1.04195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 RFO step: Lambda=-3.97324270D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26478 -0.00911 -0.35606 0.10039 Iteration 1 RMS(Cart)= 0.01505515 RMS(Int)= 0.00007045 Iteration 2 RMS(Cart)= 0.00013200 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99636 -0.00017 0.00072 -0.00006 0.00066 2.99702 R2 2.87762 0.00013 -0.00025 0.00008 -0.00017 2.87746 R3 2.89396 0.00010 0.00035 0.00002 0.00037 2.89433 R4 2.06939 -0.00007 -0.00031 -0.00011 -0.00042 2.06897 R5 2.87037 -0.00022 -0.00024 -0.00039 -0.00063 2.86974 R6 2.86378 0.00014 -0.00062 0.00024 -0.00038 2.86340 R7 2.07293 0.00001 0.00007 0.00011 0.00018 2.07311 R8 2.54282 -0.00009 -0.00044 -0.00016 -0.00060 2.54222 R9 2.28830 0.00019 -0.00007 0.00018 0.00010 2.28840 R10 2.71580 -0.00009 0.00000 -0.00034 -0.00034 2.71546 R11 2.57147 -0.00036 -0.00056 -0.00071 -0.00127 2.57020 R12 2.28110 0.00030 0.00017 0.00028 0.00045 2.28155 R13 2.70345 -0.00026 -0.00026 -0.00051 -0.00077 2.70268 R14 2.06079 -0.00001 -0.00006 0.00001 -0.00005 2.06073 R15 2.06520 -0.00002 0.00005 -0.00004 0.00001 2.06522 R16 2.06561 0.00004 -0.00001 0.00009 0.00008 2.06569 R17 2.06222 0.00002 0.00003 0.00002 0.00006 2.06228 R18 2.06922 0.00001 0.00032 0.00002 0.00034 2.06956 R19 2.07081 -0.00005 -0.00022 0.00001 -0.00020 2.07061 R20 2.05220 -0.00001 0.00005 0.00003 0.00008 2.05229 R21 2.52595 0.00015 -0.00019 0.00020 0.00002 2.52597 R22 2.05010 -0.00002 -0.00004 -0.00002 -0.00006 2.05003 A1 2.03929 -0.00020 0.00019 -0.00051 -0.00032 2.03897 A2 1.47926 0.00008 -0.00093 0.00030 -0.00063 1.47863 A3 1.96711 0.00000 -0.00092 -0.00048 -0.00140 1.96571 A4 1.98270 0.00005 0.00013 -0.00080 -0.00067 1.98203 A5 1.94635 0.00009 0.00159 0.00111 0.00270 1.94906 A6 2.00911 -0.00003 -0.00079 0.00007 -0.00072 2.00839 A7 2.06183 -0.00007 -0.00047 -0.00009 -0.00056 2.06128 A8 1.49809 0.00004 0.00064 -0.00023 0.00042 1.49851 A9 1.91856 -0.00005 -0.00146 -0.00038 -0.00184 1.91673 A10 2.11823 0.00008 0.00052 0.00121 0.00174 2.11997 A11 1.85484 0.00008 0.00028 0.00039 0.00066 1.85550 A12 1.99402 -0.00012 0.00023 -0.00119 -0.00096 1.99306 A13 1.95613 0.00015 0.00022 0.00030 0.00052 1.95665 A14 2.14974 -0.00004 -0.00004 -0.00016 -0.00020 2.14954 A15 2.17610 -0.00011 -0.00009 -0.00018 -0.00027 2.17583 A16 2.00579 0.00007 -0.00029 0.00005 -0.00024 2.00555 A17 2.05461 0.00071 0.00108 0.00142 0.00249 2.05711 A18 2.16263 -0.00075 -0.00109 -0.00162 -0.00270 2.15992 A19 2.06473 0.00003 -0.00011 0.00016 0.00006 2.06479 A20 2.12811 0.00063 -0.00013 0.00126 0.00113 2.12925 A21 1.84260 0.00000 -0.00020 0.00001 -0.00019 1.84242 A22 1.91483 0.00004 0.00018 -0.00003 0.00014 1.91497 A23 1.93210 0.00001 0.00006 0.00001 0.00007 1.93216 A24 1.93123 0.00001 -0.00011 0.00017 0.00006 1.93129 A25 1.93309 -0.00002 0.00005 0.00003 0.00008 1.93317 A26 1.90932 -0.00005 0.00002 -0.00018 -0.00016 1.90916 A27 1.83817 0.00009 -0.00015 0.00054 0.00039 1.83857 A28 1.95693 -0.00003 -0.00037 0.00004 -0.00033 1.95660 A29 1.94507 0.00022 0.00072 0.00024 0.00097 1.94604 A30 1.90290 -0.00004 0.00000 -0.00011 -0.00011 1.90279 A31 1.90227 -0.00009 -0.00015 -0.00002 -0.00017 1.90210 A32 1.91602 -0.00014 -0.00007 -0.00065 -0.00072 1.91530 A33 2.28683 0.00010 -0.00025 0.00005 -0.00019 2.28664 A34 1.65141 -0.00006 0.00073 -0.00029 0.00044 1.65186 A35 2.34487 -0.00004 -0.00049 0.00025 -0.00024 2.34463 A36 1.65288 -0.00005 -0.00037 0.00016 -0.00021 1.65267 A37 2.29271 0.00010 0.00022 0.00008 0.00030 2.29301 A38 2.33704 -0.00005 0.00012 -0.00028 -0.00015 2.33689 D1 0.20498 0.00000 0.00030 0.00264 0.00294 0.20792 D2 -1.95160 -0.00010 -0.00058 0.00139 0.00082 -1.95078 D3 2.33658 0.00001 -0.00094 0.00277 0.00184 2.33841 D4 2.19181 0.00006 0.00001 0.00183 0.00183 2.19364 D5 0.03523 -0.00004 -0.00087 0.00058 -0.00029 0.03494 D6 -1.95978 0.00008 -0.00123 0.00196 0.00073 -1.95905 D7 -2.08316 0.00007 -0.00133 0.00198 0.00065 -2.08251 D8 2.04344 -0.00003 -0.00220 0.00073 -0.00147 2.04197 D9 0.04843 0.00008 -0.00257 0.00211 -0.00045 0.04798 D10 -2.95512 0.00002 0.01022 0.00646 0.01667 -2.93845 D11 0.24047 0.00013 0.01256 0.00741 0.01996 0.26044 D12 1.64774 0.00000 0.01116 0.00679 0.01796 1.66571 D13 -1.43984 0.00011 0.01351 0.00774 0.02126 -1.41859 D14 -0.65740 -0.00009 0.01067 0.00639 0.01706 -0.64035 D15 2.53819 0.00002 0.01301 0.00734 0.02035 2.55855 D16 3.11382 0.00001 0.00068 -0.00167 -0.00099 3.11283 D17 -0.03997 0.00004 0.00099 -0.00065 0.00034 -0.03963 D18 -1.12651 -0.00017 0.00051 -0.00220 -0.00170 -1.12820 D19 2.00289 -0.00014 0.00081 -0.00118 -0.00037 2.00252 D20 1.14772 -0.00002 0.00221 -0.00129 0.00092 1.14865 D21 -2.00606 0.00001 0.00251 -0.00027 0.00225 -2.00381 D22 -1.81873 -0.00002 -0.00676 -0.00561 -0.01237 -1.83110 D23 1.37379 -0.00004 -0.00849 -0.00496 -0.01345 1.36034 D24 -0.01638 0.00004 -0.00586 -0.00515 -0.01102 -0.02740 D25 -3.10706 0.00003 -0.00759 -0.00450 -0.01209 -3.11915 D26 2.30085 0.00003 -0.00471 -0.00537 -0.01007 2.29077 D27 -0.78983 0.00001 -0.00644 -0.00471 -0.01115 -0.80097 D28 -0.04033 0.00004 0.00099 -0.00066 0.00033 -0.04000 D29 3.13385 0.00001 0.00179 0.00046 0.00225 3.13610 D30 -2.14551 0.00007 0.00097 -0.00073 0.00024 -2.14527 D31 1.02867 0.00004 0.00177 0.00039 0.00216 1.03083 D32 1.87947 0.00000 -0.00030 -0.00128 -0.00158 1.87788 D33 -1.22954 -0.00003 0.00049 -0.00016 0.00033 -1.22920 D34 3.06930 0.00003 0.00029 0.00095 0.00124 3.07055 D35 -0.12412 0.00005 0.00205 0.00029 0.00234 -0.12178 D36 3.10793 0.00001 -0.00170 0.00224 0.00054 3.10847 D37 -1.09379 0.00005 -0.00186 0.00243 0.00058 -1.09321 D38 1.01511 0.00002 -0.00168 0.00219 0.00052 1.01562 D39 0.04235 0.00000 -0.00084 0.00011 -0.00073 0.04162 D40 3.13304 -0.00013 -0.00309 -0.00085 -0.00394 3.12910 D41 -3.01253 -0.00004 0.00365 -0.00598 -0.00233 -3.01485 D42 -0.94531 -0.00005 0.00336 -0.00575 -0.00240 -0.94771 D43 1.21044 -0.00010 0.00353 -0.00640 -0.00287 1.20757 D44 0.04179 -0.00005 -0.00102 0.00068 -0.00034 0.04145 D45 -3.13376 -0.00001 -0.00184 -0.00047 -0.00232 -3.13607 D46 -3.11267 -0.00001 -0.00069 0.00175 0.00106 -3.11161 D47 -0.00503 0.00003 -0.00152 0.00060 -0.00092 -0.00595 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.065599 0.001800 NO RMS Displacement 0.015059 0.001200 NO Predicted change in Energy=-6.127947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823148 -0.527989 0.502038 2 6 0 -0.342869 -1.225668 -0.315827 3 6 0 -1.385637 -0.338604 -0.973019 4 8 0 -2.554253 -0.351962 -0.306725 5 6 0 0.659026 0.955633 0.802859 6 8 0 1.737919 1.629878 1.283729 7 6 0 -3.556308 0.538403 -0.824396 8 1 0 -4.437558 0.380826 -0.201708 9 1 0 -3.208150 1.571310 -0.745380 10 1 0 -3.774739 0.308131 -1.870420 11 6 0 3.009089 0.998650 1.460188 12 1 0 3.628396 1.735404 1.974591 13 1 0 2.939321 0.097149 2.078097 14 1 0 3.472434 0.752934 0.498143 15 6 0 0.372415 -1.438601 1.648101 16 1 0 0.760234 -1.562088 2.654974 17 6 0 -0.639858 -1.980713 0.963892 18 1 0 -1.394805 -2.723208 1.199723 19 1 0 1.814825 -0.750739 0.095031 20 1 0 0.082478 -1.845249 -1.115017 21 8 0 -1.189080 0.260372 -2.006963 22 8 0 -0.385641 1.550849 0.693003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585955 0.000000 3 C 2.662779 1.518601 0.000000 4 O 3.477344 2.377743 1.345285 0.000000 5 C 1.522684 2.648268 3.001573 3.642272 0.000000 6 O 2.470676 3.878453 4.327174 4.987983 1.360093 7 C 4.698538 3.700916 2.345857 1.436958 4.537740 8 H 5.384815 4.400037 3.229044 2.023572 5.226349 9 H 4.713224 4.027088 2.649745 2.078215 4.210838 10 H 5.241013 4.067804 2.632756 2.090562 5.217657 11 C 2.833199 4.397435 5.198303 5.991403 2.440641 12 H 3.893685 5.457555 6.174985 6.912789 3.286055 13 H 2.711632 4.272410 5.310786 6.005700 2.750086 14 H 2.942703 4.374237 5.191977 6.179771 2.837112 15 C 1.531612 2.100948 3.342306 3.683410 2.555178 16 H 2.389236 3.186796 4.389078 4.606722 3.127218 17 C 2.112842 1.515248 2.646571 2.816417 3.214835 18 H 3.197665 2.376149 3.226024 3.039163 4.231973 19 H 1.094849 2.247221 3.399050 4.405596 2.179128 20 H 2.213285 1.097044 2.108436 3.136174 3.443195 21 O 3.311444 2.405064 1.210969 2.264831 3.434237 22 O 2.412303 2.954423 2.710287 3.053364 1.207344 6 7 8 9 10 6 O 0.000000 7 C 5.802099 0.000000 8 H 6.473266 1.090492 0.000000 9 H 5.346430 1.092865 1.795627 0.000000 10 H 6.487300 1.093116 1.797001 1.783917 0.000000 11 C 1.430196 6.966749 7.654812 6.621671 7.588813 12 H 2.015522 7.803020 8.463497 7.359588 8.463310 13 H 2.103246 7.128280 7.726340 6.923624 7.791912 14 H 2.096359 7.155303 7.949606 6.844436 7.637372 15 C 3.378303 5.045458 5.465157 5.254404 5.712262 16 H 3.608992 5.928796 6.241201 6.093330 6.674045 17 C 4.335031 4.248483 4.621473 4.704743 4.806205 18 H 5.363802 4.405368 4.566988 5.051191 4.927360 19 H 2.662002 5.599670 6.360879 5.597185 6.018922 20 H 4.535523 4.359704 5.120573 4.757913 4.481718 21 O 4.612107 2.660739 3.718342 2.717866 2.589702 22 O 2.205608 3.657961 4.311322 3.167953 4.427355 11 12 13 14 15 11 C 0.000000 12 H 1.091311 0.000000 13 H 1.095163 1.780286 0.000000 14 H 1.095717 1.780300 1.791792 0.000000 15 C 3.595490 4.558763 3.021991 3.966781 0.000000 16 H 3.611403 4.422977 2.798977 4.167406 1.086023 17 C 4.736848 5.748829 4.285964 4.959909 1.336684 18 H 5.771858 6.761079 5.245055 6.022109 2.230319 19 H 2.519976 3.605925 2.432274 2.274028 2.228391 20 H 4.825400 5.911031 4.704300 4.565594 2.807890 21 O 5.494617 6.421571 5.810168 5.314875 4.322530 22 O 3.523873 4.217703 3.884211 3.944538 3.228571 16 17 18 19 20 16 H 0.000000 17 C 2.235008 0.000000 18 H 2.847832 1.084831 0.000000 19 H 2.885092 2.879796 3.925901 0.000000 20 H 3.840880 2.204990 2.882914 2.379747 0.000000 21 O 5.371670 3.761661 4.384850 3.803179 2.616499 22 O 3.853925 3.551048 4.420717 3.239896 3.875765 21 22 21 O 0.000000 22 O 3.098494 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.008824 0.673709 -0.399814 2 6 0 0.488307 1.087368 -0.720343 3 6 0 1.561948 0.017566 -0.625645 4 8 0 2.314264 0.151891 0.481499 5 6 0 -1.221974 -0.688355 0.246648 6 8 0 -2.492417 -1.169719 0.310792 7 6 0 3.290916 -0.883503 0.678881 8 1 0 3.829023 -0.608896 1.586738 9 1 0 2.788053 -1.845585 0.804907 10 1 0 3.972658 -0.939349 -0.173769 11 6 0 -3.600663 -0.460739 -0.250098 12 1 0 -4.486926 -1.013430 0.066174 13 1 0 -3.666660 0.565470 0.126627 14 1 0 -3.558564 -0.451021 -1.344963 15 6 0 -0.963240 1.828219 0.605604 16 1 0 -1.723966 2.222766 1.272743 17 6 0 0.315518 2.132592 0.362998 18 1 0 0.998888 2.877870 0.755969 19 1 0 -1.679582 0.826438 -1.251549 20 1 0 0.551462 1.498277 -1.735563 21 8 0 1.741812 -0.818090 -1.483417 22 8 0 -0.338198 -1.335791 0.754039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6690153 0.6519658 0.5591388 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.6799572510 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.17D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003291 -0.000855 0.000865 Ang= 0.40 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=206216512. 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) = -611.702913014 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0090 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 -0.000234692 -0.000580110 -0.000029647 2 6 0.000090711 0.000544310 -0.000266566 3 6 0.000249634 -0.000165302 0.000411137 4 8 -0.000067060 0.000045673 -0.000082931 5 6 0.000361287 0.000422017 0.000015043 6 8 -0.000044834 -0.000254122 -0.000026081 7 6 -0.000029692 0.000009897 0.000135029 8 1 -0.000024114 0.000013052 -0.000019580 9 1 -0.000021197 -0.000020218 -0.000058456 10 1 -0.000022337 0.000011278 -0.000010686 11 6 -0.000136940 0.000200516 0.000029030 12 1 0.000035534 -0.000014206 -0.000029183 13 1 0.000015648 0.000040221 -0.000012523 14 1 0.000047209 -0.000069680 0.000006350 15 6 0.000044965 0.000184400 0.000218162 16 1 0.000044858 -0.000107226 -0.000076970 17 6 -0.000087334 -0.000230281 -0.000047751 18 1 -0.000011678 0.000040916 0.000064323 19 1 0.000020919 0.000104077 -0.000000222 20 1 -0.000031510 -0.000095196 0.000050275 21 8 0.000061990 0.000101100 -0.000196770 22 8 -0.000261368 -0.000181116 -0.000071983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580110 RMS 0.000168226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506147 RMS 0.000109500 Search for a local minimum. Step number 54 out of a maximum of 117 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 46 47 49 48 50 51 52 53 54 DE= -8.65D-06 DEPred=-6.13D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 6.4365D-01 1.6749D-01 Trust test= 1.41D+00 RLast= 5.58D-02 DXMaxT set to 3.83D-01 ITU= 1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 0 -1 -1 0 -1 1 ITU= -1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 ITU= 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00090 0.00270 0.00312 0.00433 0.01080 Eigenvalues --- 0.01332 0.01373 0.01845 0.02115 0.03528 Eigenvalues --- 0.03625 0.04358 0.05442 0.05741 0.06399 Eigenvalues --- 0.07284 0.07782 0.09815 0.10002 0.10260 Eigenvalues --- 0.10522 0.10682 0.12678 0.13902 0.15843 Eigenvalues --- 0.16048 0.16059 0.16236 0.16399 0.16880 Eigenvalues --- 0.17072 0.20763 0.23031 0.24342 0.25316 Eigenvalues --- 0.26879 0.27529 0.28769 0.29912 0.30493 Eigenvalues --- 0.31829 0.32025 0.32659 0.33717 0.33833 Eigenvalues --- 0.34152 0.34226 0.34333 0.34747 0.36083 Eigenvalues --- 0.37601 0.38045 0.39514 0.41493 0.43409 Eigenvalues --- 0.50277 0.53859 0.60271 1.00521 1.04146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.33840698D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82230 -0.68747 -0.34514 0.23102 -0.02072 Iteration 1 RMS(Cart)= 0.01799366 RMS(Int)= 0.00010452 Iteration 2 RMS(Cart)= 0.00019573 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99702 -0.00031 0.00000 -0.00040 -0.00040 2.99662 R2 2.87746 0.00012 -0.00026 0.00055 0.00029 2.87774 R3 2.89433 0.00002 0.00024 -0.00011 0.00014 2.89446 R4 2.06897 0.00000 -0.00023 0.00004 -0.00019 2.06877 R5 2.86974 -0.00018 -0.00056 -0.00041 -0.00097 2.86877 R6 2.86340 0.00016 -0.00010 0.00017 0.00007 2.86347 R7 2.07311 0.00000 0.00021 -0.00010 0.00011 2.07322 R8 2.54222 0.00012 -0.00027 0.00003 -0.00024 2.54198 R9 2.28840 0.00023 0.00011 0.00015 0.00026 2.28866 R10 2.71546 0.00006 -0.00017 0.00006 -0.00011 2.71534 R11 2.57020 -0.00013 -0.00105 -0.00036 -0.00141 2.56879 R12 2.28155 0.00014 0.00040 0.00005 0.00044 2.28199 R13 2.70268 -0.00010 -0.00056 -0.00013 -0.00069 2.70199 R14 2.06073 0.00001 -0.00002 -0.00003 -0.00005 2.06069 R15 2.06522 -0.00003 -0.00005 -0.00002 -0.00006 2.06515 R16 2.06569 0.00001 0.00010 0.00003 0.00013 2.06581 R17 2.06228 0.00000 0.00005 -0.00004 0.00002 2.06230 R18 2.06956 -0.00004 0.00024 0.00005 0.00029 2.06984 R19 2.07061 0.00003 -0.00016 0.00002 -0.00014 2.07047 R20 2.05229 -0.00004 0.00009 -0.00018 -0.00010 2.05219 R21 2.52597 0.00013 0.00005 0.00007 0.00013 2.52609 R22 2.05003 -0.00001 -0.00011 0.00007 -0.00004 2.05000 A1 2.03897 -0.00031 -0.00030 -0.00196 -0.00226 2.03671 A2 1.47863 0.00014 -0.00013 -0.00018 -0.00031 1.47832 A3 1.96571 0.00007 -0.00114 0.00097 -0.00017 1.96554 A4 1.98203 0.00004 -0.00037 0.00008 -0.00030 1.98174 A5 1.94906 0.00009 0.00207 0.00036 0.00243 1.95148 A6 2.00839 -0.00003 -0.00087 0.00059 -0.00028 2.00811 A7 2.06128 -0.00011 -0.00074 -0.00073 -0.00146 2.05981 A8 1.49851 0.00002 0.00017 0.00033 0.00050 1.49901 A9 1.91673 0.00004 -0.00110 0.00033 -0.00077 1.91596 A10 2.11997 0.00006 0.00126 0.00029 0.00154 2.12151 A11 1.85550 0.00005 0.00079 0.00003 0.00082 1.85632 A12 1.99306 -0.00007 -0.00086 -0.00024 -0.00110 1.99196 A13 1.95665 0.00009 0.00049 0.00019 0.00068 1.95733 A14 2.14954 -0.00008 -0.00001 -0.00030 -0.00031 2.14923 A15 2.17583 -0.00001 -0.00045 0.00011 -0.00033 2.17549 A16 2.00555 0.00021 0.00002 0.00020 0.00022 2.00577 A17 2.05711 0.00035 0.00198 0.00055 0.00253 2.05963 A18 2.15992 -0.00051 -0.00228 -0.00090 -0.00319 2.15674 A19 2.06479 0.00016 0.00024 0.00032 0.00055 2.06534 A20 2.12925 0.00029 0.00102 -0.00025 0.00077 2.13001 A21 1.84242 0.00004 0.00003 -0.00006 -0.00002 1.84239 A22 1.91497 0.00004 0.00024 0.00032 0.00056 1.91553 A23 1.93216 0.00001 -0.00011 0.00003 -0.00008 1.93208 A24 1.93129 0.00000 0.00013 0.00007 0.00020 1.93149 A25 1.93317 -0.00004 -0.00005 -0.00020 -0.00025 1.93292 A26 1.90916 -0.00005 -0.00022 -0.00015 -0.00038 1.90879 A27 1.83857 0.00004 0.00039 -0.00011 0.00028 1.83885 A28 1.95660 -0.00002 -0.00018 -0.00040 -0.00058 1.95602 A29 1.94604 0.00009 0.00077 0.00037 0.00115 1.94718 A30 1.90279 -0.00002 -0.00016 0.00006 -0.00010 1.90269 A31 1.90210 -0.00004 -0.00014 -0.00003 -0.00017 1.90193 A32 1.91530 -0.00006 -0.00066 0.00011 -0.00055 1.91474 A33 2.28664 0.00008 0.00000 -0.00029 -0.00029 2.28635 A34 1.65186 -0.00009 0.00004 0.00032 0.00035 1.65221 A35 2.34463 0.00002 -0.00002 -0.00003 -0.00006 2.34458 A36 1.65267 -0.00006 -0.00004 -0.00051 -0.00055 1.65212 A37 2.29301 0.00008 0.00019 0.00051 0.00071 2.29372 A38 2.33689 -0.00002 -0.00020 0.00002 -0.00018 2.33671 D1 0.20792 -0.00005 0.00150 0.00110 0.00260 0.21052 D2 -1.95078 -0.00010 0.00014 0.00076 0.00090 -1.94988 D3 2.33841 -0.00003 0.00108 0.00087 0.00196 2.34037 D4 2.19364 0.00003 0.00098 0.00086 0.00183 2.19547 D5 0.03494 -0.00002 -0.00039 0.00052 0.00013 0.03507 D6 -1.95905 0.00005 0.00056 0.00063 0.00119 -1.95786 D7 -2.08251 0.00006 -0.00012 0.00151 0.00139 -2.08112 D8 2.04197 0.00001 -0.00148 0.00117 -0.00031 2.04166 D9 0.04798 0.00008 -0.00054 0.00128 0.00074 0.04872 D10 -2.93845 0.00008 0.01437 0.00689 0.02126 -2.91719 D11 0.26044 0.00006 0.01575 0.00760 0.02335 0.28379 D12 1.66571 0.00004 0.01489 0.00804 0.02293 1.68863 D13 -1.41859 0.00002 0.01627 0.00874 0.02501 -1.39358 D14 -0.64035 -0.00004 0.01452 0.00678 0.02129 -0.61905 D15 2.55855 -0.00006 0.01589 0.00749 0.02338 2.58192 D16 3.11283 0.00005 -0.00054 -0.00066 -0.00120 3.11162 D17 -0.03963 0.00003 0.00044 -0.00059 -0.00015 -0.03979 D18 -1.12820 -0.00022 -0.00098 -0.00288 -0.00386 -1.13206 D19 2.00252 -0.00025 0.00001 -0.00282 -0.00281 1.99971 D20 1.14865 -0.00008 0.00086 -0.00170 -0.00085 1.14780 D21 -2.00381 -0.00011 0.00184 -0.00164 0.00020 -2.00361 D22 -1.83110 0.00000 -0.00924 -0.00791 -0.01715 -1.84825 D23 1.36034 0.00002 -0.01005 -0.00793 -0.01798 1.34235 D24 -0.02740 -0.00001 -0.00870 -0.00781 -0.01651 -0.04391 D25 -3.11915 0.00000 -0.00951 -0.00783 -0.01734 -3.13649 D26 2.29077 -0.00001 -0.00792 -0.00787 -0.01578 2.27499 D27 -0.80097 0.00000 -0.00873 -0.00789 -0.01661 -0.81758 D28 -0.04000 0.00003 0.00044 -0.00059 -0.00015 -0.04015 D29 3.13610 -0.00005 0.00176 -0.00113 0.00063 3.13673 D30 -2.14527 0.00013 0.00087 -0.00002 0.00085 -2.14442 D31 1.03083 0.00005 0.00219 -0.00056 0.00163 1.03246 D32 1.87788 0.00007 -0.00076 -0.00010 -0.00086 1.87702 D33 -1.22920 -0.00001 0.00056 -0.00064 -0.00008 -1.22928 D34 3.07055 0.00004 0.00100 0.00080 0.00180 3.07235 D35 -0.12178 0.00002 0.00184 0.00080 0.00265 -0.11913 D36 3.10847 0.00001 0.00367 0.00202 0.00569 3.11416 D37 -1.09321 0.00005 0.00397 0.00224 0.00621 -1.08700 D38 1.01562 0.00002 0.00377 0.00227 0.00605 1.02167 D39 0.04162 -0.00005 -0.00408 0.00119 -0.00288 0.03874 D40 3.12910 -0.00005 -0.00547 0.00048 -0.00499 3.12412 D41 -3.01485 -0.00005 -0.00011 -0.00341 -0.00352 -3.01838 D42 -0.94771 -0.00005 -0.00016 -0.00362 -0.00378 -0.95149 D43 1.20757 -0.00007 -0.00058 -0.00350 -0.00408 1.20349 D44 0.04145 -0.00004 -0.00046 0.00061 0.00015 0.04160 D45 -3.13607 0.00005 -0.00182 0.00119 -0.00064 -3.13671 D46 -3.11161 -0.00006 0.00058 0.00068 0.00126 -3.11035 D47 -0.00595 0.00002 -0.00078 0.00125 0.00047 -0.00548 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.073487 0.001800 NO RMS Displacement 0.018014 0.001200 NO Predicted change in Energy=-4.581775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820856 -0.533592 0.515592 2 6 0 -0.344418 -1.224755 -0.308431 3 6 0 -1.380305 -0.330683 -0.965823 4 8 0 -2.558089 -0.356844 -0.316526 5 6 0 0.656081 0.949071 0.821511 6 8 0 1.738114 1.629511 1.284142 7 6 0 -3.555832 0.537240 -0.835948 8 1 0 -4.443324 0.372434 -0.224132 9 1 0 -3.210249 1.569898 -0.743908 10 1 0 -3.763160 0.316635 -1.886374 11 6 0 3.015391 1.006542 1.441888 12 1 0 3.639354 1.749120 1.942114 13 1 0 2.960760 0.107806 2.065589 14 1 0 3.464423 0.757783 0.473939 15 6 0 0.364205 -1.448141 1.656261 16 1 0 0.749413 -1.577599 2.663331 17 6 0 -0.647658 -1.984700 0.966958 18 1 0 -1.404789 -2.726581 1.197571 19 1 0 1.812987 -0.757562 0.110637 20 1 0 0.082478 -1.842789 -1.108072 21 8 0 -1.170733 0.285324 -1.987291 22 8 0 -0.395118 1.536603 0.731891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585744 0.000000 3 C 2.660991 1.518088 0.000000 4 O 3.484384 2.377746 1.345157 0.000000 5 C 1.522835 2.646372 2.996532 3.651223 0.000000 6 O 2.472053 3.875572 4.316160 4.996509 1.359346 7 C 4.704120 3.700822 2.345864 1.436898 4.544996 8 H 5.392557 4.399904 3.229019 2.023486 5.237348 9 H 4.718137 4.026501 2.647669 2.078534 4.217163 10 H 5.244572 4.068609 2.635229 2.090500 5.221332 11 C 2.836550 4.396659 5.187233 6.001210 2.440187 12 H 3.897392 5.457043 6.162683 6.924221 3.285688 13 H 2.719019 4.282042 5.312868 6.028935 2.750818 14 H 2.942419 4.364610 5.170015 6.175587 2.836226 15 C 1.531683 2.100491 3.341759 3.690884 2.555117 16 H 2.389107 3.186273 4.388765 4.616207 3.128110 17 C 2.113287 1.515286 2.647298 2.819042 3.213706 18 H 3.198092 2.376534 3.228189 3.039449 4.230724 19 H 1.094748 2.246838 3.396778 4.410141 2.180910 20 H 2.212575 1.097101 2.108657 3.131640 3.441917 21 O 3.301738 2.404517 1.211107 2.264639 3.415725 22 O 2.410620 2.951261 2.709167 3.059863 1.207579 6 7 8 9 10 6 O 0.000000 7 C 5.806350 0.000000 8 H 6.485777 1.090468 0.000000 9 H 5.348161 1.092833 1.795706 0.000000 10 H 6.483813 1.093182 1.796882 1.783707 0.000000 11 C 1.429829 6.970635 7.668777 6.622210 7.583010 12 H 2.015428 7.807496 8.480423 7.359612 8.456154 13 H 2.102643 7.146278 7.754567 6.936305 7.802096 14 H 2.096779 7.144818 7.947846 6.833295 7.616012 15 C 3.390876 5.051686 5.473820 5.257955 5.718377 16 H 3.628395 5.937392 6.253367 6.098765 6.682159 17 C 4.342239 4.250662 4.624052 4.704158 4.810821 18 H 5.372232 4.406213 4.567038 5.048640 4.932929 19 H 2.660984 5.603280 6.366348 5.601804 6.019581 20 H 4.529977 4.356132 5.115804 4.756164 4.478593 21 O 4.579356 2.660404 3.718356 2.712150 2.594579 22 O 2.205514 3.667009 4.319403 3.178687 4.437041 11 12 13 14 15 11 C 0.000000 12 H 1.091320 0.000000 13 H 1.095314 1.780350 0.000000 14 H 1.095644 1.780137 1.791507 0.000000 15 C 3.619421 4.585934 3.054605 3.984386 0.000000 16 H 3.647514 4.465307 2.843930 4.197466 1.085972 17 C 4.753001 5.768086 4.313496 4.967242 1.336750 18 H 5.790845 6.784514 5.276857 6.031058 2.230280 19 H 2.515962 3.601857 2.426536 2.270572 2.228187 20 H 4.819021 5.903966 4.707595 4.550086 2.806537 21 O 5.459217 6.381212 5.790214 5.269301 4.316990 22 O 3.523725 4.217437 3.883572 3.945777 3.215545 16 17 18 19 20 16 H 0.000000 17 C 2.234999 0.000000 18 H 2.847666 1.084812 0.000000 19 H 2.884422 2.879918 3.925881 0.000000 20 H 3.839089 2.204311 2.882540 2.378578 0.000000 21 O 5.365233 3.762207 4.389726 3.793612 2.621532 22 O 3.839098 3.538165 4.405796 3.244206 3.877352 21 22 21 O 0.000000 22 O 3.092123 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.009758 0.679466 -0.395275 2 6 0 0.488160 1.082405 -0.724614 3 6 0 1.554093 0.005880 -0.627276 4 8 0 2.325605 0.153441 0.464713 5 6 0 -1.224344 -0.676546 0.263672 6 8 0 -2.490912 -1.167287 0.316575 7 6 0 3.298186 -0.885368 0.663805 8 1 0 3.849187 -0.602153 1.561194 9 1 0 2.791570 -1.842825 0.808373 10 1 0 3.969146 -0.956520 -0.196309 11 6 0 -3.598153 -0.473334 -0.263819 12 1 0 -4.483255 -1.032760 0.043777 13 1 0 -3.679265 0.554498 0.105905 14 1 0 -3.541941 -0.469019 -1.358012 15 6 0 -0.953689 1.841739 0.600733 16 1 0 -1.709987 2.246274 1.266840 17 6 0 0.325886 2.137179 0.351123 18 1 0 1.014447 2.882139 0.735486 19 1 0 -1.682780 0.829585 -1.245558 20 1 0 0.548661 1.485989 -1.742991 21 8 0 1.712524 -0.847347 -1.472074 22 8 0 -0.341976 -1.309274 0.792187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6663738 0.6526367 0.5592903 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.7183455826 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004450 -0.001209 0.000919 Ang= 0.54 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=206216512. 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) = -611.702919882 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0090 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 -0.000043576 -0.000628605 -0.000040001 2 6 0.000166568 0.000308835 -0.000189261 3 6 0.000133528 0.000099129 0.000208789 4 8 -0.000062713 -0.000050647 0.000002369 5 6 -0.000263816 0.000177816 0.000107832 6 8 0.000095299 0.000050821 -0.000029599 7 6 -0.000052174 0.000021169 0.000045440 8 1 -0.000028469 0.000011680 -0.000008166 9 1 -0.000006935 -0.000020470 -0.000025318 10 1 -0.000013488 0.000010493 0.000002621 11 6 0.000028444 -0.000049496 0.000157656 12 1 0.000003595 -0.000002471 -0.000023756 13 1 0.000018413 0.000083643 -0.000018075 14 1 -0.000000520 -0.000014882 -0.000080994 15 6 0.000019123 0.000175220 0.000139811 16 1 0.000058091 -0.000074702 -0.000044569 17 6 -0.000008833 -0.000099053 -0.000003064 18 1 -0.000040676 0.000057207 0.000033976 19 1 0.000009555 0.000151310 0.000028011 20 1 -0.000075457 -0.000066259 -0.000026024 21 8 0.000059892 -0.000029642 -0.000149430 22 8 0.000004148 -0.000111096 -0.000088247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628605 RMS 0.000121264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224031 RMS 0.000069908 Search for a local minimum. Step number 55 out of a maximum of 117 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 47 49 48 50 51 52 53 54 55 DE= -6.87D-06 DEPred=-4.58D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 6.4365D-01 2.1537D-01 Trust test= 1.50D+00 RLast= 7.18D-02 DXMaxT set to 3.83D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 0 -1 -1 0 -1 ITU= 1 -1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00066 0.00256 0.00321 0.00426 0.01078 Eigenvalues --- 0.01218 0.01334 0.01821 0.02114 0.03461 Eigenvalues --- 0.03639 0.04400 0.05541 0.05756 0.06740 Eigenvalues --- 0.07598 0.08015 0.09781 0.09963 0.10280 Eigenvalues --- 0.10530 0.10703 0.12182 0.13976 0.15834 Eigenvalues --- 0.16045 0.16055 0.16278 0.16405 0.16894 Eigenvalues --- 0.17436 0.20956 0.23379 0.23657 0.25216 Eigenvalues --- 0.26549 0.27637 0.27963 0.30017 0.30905 Eigenvalues --- 0.31764 0.32076 0.32683 0.33701 0.33974 Eigenvalues --- 0.34130 0.34222 0.34340 0.34776 0.35618 Eigenvalues --- 0.37571 0.38037 0.38946 0.40746 0.43888 Eigenvalues --- 0.50575 0.53092 0.58866 1.01029 1.03397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.13551018D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72956 -0.74099 -0.13471 0.15659 -0.01045 Iteration 1 RMS(Cart)= 0.01677861 RMS(Int)= 0.00008797 Iteration 2 RMS(Cart)= 0.00017987 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99662 -0.00017 -0.00045 -0.00038 -0.00083 2.99580 R2 2.87774 0.00015 0.00040 0.00033 0.00072 2.87847 R3 2.89446 -0.00006 0.00005 -0.00024 -0.00018 2.89428 R4 2.06877 -0.00003 -0.00012 -0.00028 -0.00040 2.06837 R5 2.86877 -0.00003 -0.00071 0.00012 -0.00059 2.86818 R6 2.86347 0.00011 0.00021 0.00012 0.00033 2.86381 R7 2.07322 0.00003 0.00004 0.00018 0.00022 2.07344 R8 2.54198 0.00015 -0.00017 0.00008 -0.00009 2.54189 R9 2.28866 0.00012 0.00022 -0.00001 0.00021 2.28887 R10 2.71534 0.00008 -0.00015 0.00014 -0.00001 2.71534 R11 2.56879 0.00015 -0.00096 0.00023 -0.00073 2.56806 R12 2.28199 -0.00005 0.00027 -0.00006 0.00021 2.28221 R13 2.70199 0.00004 -0.00052 0.00013 -0.00039 2.70159 R14 2.06069 0.00002 -0.00003 0.00003 0.00000 2.06068 R15 2.06515 -0.00002 -0.00004 -0.00001 -0.00005 2.06511 R16 2.06581 0.00000 0.00009 -0.00002 0.00008 2.06589 R17 2.06230 -0.00001 0.00000 -0.00001 0.00000 2.06229 R18 2.06984 -0.00008 0.00015 -0.00003 0.00011 2.06996 R19 2.07047 0.00007 -0.00004 0.00005 0.00000 2.07047 R20 2.05219 -0.00001 -0.00008 0.00005 -0.00003 2.05216 R21 2.52609 0.00007 0.00016 -0.00001 0.00015 2.52624 R22 2.05000 0.00000 0.00000 -0.00005 -0.00005 2.04995 A1 2.03671 -0.00022 -0.00182 -0.00104 -0.00287 2.03385 A2 1.47832 0.00013 -0.00010 0.00020 0.00010 1.47842 A3 1.96554 0.00006 0.00033 0.00083 0.00116 1.96670 A4 1.98174 -0.00003 -0.00068 -0.00101 -0.00170 1.98004 A5 1.95148 0.00005 0.00138 0.00037 0.00175 1.95324 A6 2.00811 0.00001 0.00041 0.00057 0.00099 2.00910 A7 2.05981 -0.00001 -0.00063 0.00027 -0.00036 2.05945 A8 1.49901 -0.00005 0.00030 -0.00010 0.00020 1.49920 A9 1.91596 0.00007 -0.00047 0.00030 -0.00018 1.91578 A10 2.12151 0.00003 0.00112 0.00019 0.00131 2.12281 A11 1.85632 -0.00003 0.00047 -0.00018 0.00029 1.85661 A12 1.99196 0.00000 -0.00107 -0.00040 -0.00147 1.99049 A13 1.95733 0.00001 0.00046 0.00009 0.00055 1.95788 A14 2.14923 -0.00009 -0.00029 -0.00016 -0.00046 2.14877 A15 2.17549 0.00007 -0.00017 0.00000 -0.00017 2.17533 A16 2.00577 0.00015 0.00017 0.00015 0.00033 2.00610 A17 2.05963 0.00013 0.00146 0.00078 0.00224 2.06187 A18 2.15674 -0.00020 -0.00201 -0.00054 -0.00255 2.15419 A19 2.06534 0.00007 0.00047 -0.00018 0.00028 2.06562 A20 2.13001 0.00011 0.00051 0.00038 0.00089 2.13090 A21 1.84239 0.00004 -0.00004 0.00023 0.00019 1.84258 A22 1.91553 0.00001 0.00037 -0.00001 0.00036 1.91589 A23 1.93208 0.00001 0.00000 -0.00006 -0.00006 1.93202 A24 1.93149 0.00000 0.00015 -0.00009 0.00006 1.93155 A25 1.93292 -0.00002 -0.00019 0.00001 -0.00018 1.93274 A26 1.90879 -0.00002 -0.00028 -0.00006 -0.00034 1.90844 A27 1.83885 0.00001 0.00029 -0.00023 0.00006 1.83890 A28 1.95602 0.00003 -0.00039 0.00016 -0.00023 1.95579 A29 1.94718 -0.00005 0.00075 -0.00023 0.00052 1.94770 A30 1.90269 -0.00001 -0.00004 0.00003 -0.00001 1.90268 A31 1.90193 0.00000 -0.00011 -0.00003 -0.00014 1.90179 A32 1.91474 0.00002 -0.00047 0.00028 -0.00019 1.91455 A33 2.28635 0.00005 -0.00014 -0.00016 -0.00030 2.28605 A34 1.65221 -0.00008 0.00018 -0.00012 0.00006 1.65227 A35 2.34458 0.00004 -0.00003 0.00028 0.00025 2.34483 A36 1.65212 0.00000 -0.00042 -0.00003 -0.00045 1.65166 A37 2.29372 0.00001 0.00059 -0.00013 0.00046 2.29418 A38 2.33671 -0.00001 -0.00018 0.00017 -0.00001 2.33670 D1 0.21052 -0.00002 0.00284 0.00198 0.00482 0.21534 D2 -1.94988 -0.00002 0.00153 0.00175 0.00328 -1.94660 D3 2.34037 -0.00001 0.00259 0.00220 0.00479 2.34516 D4 2.19547 -0.00001 0.00180 0.00082 0.00262 2.19810 D5 0.03507 -0.00001 0.00049 0.00059 0.00108 0.03615 D6 -1.95786 0.00000 0.00156 0.00104 0.00259 -1.95527 D7 -2.08112 0.00006 0.00224 0.00160 0.00385 -2.07728 D8 2.04166 0.00005 0.00093 0.00138 0.00231 2.04396 D9 0.04872 0.00007 0.00200 0.00182 0.00382 0.05254 D10 -2.91719 0.00009 0.01078 0.00824 0.01902 -2.89817 D11 0.28379 0.00000 0.01249 0.00698 0.01947 0.30326 D12 1.68863 0.00006 0.01217 0.00906 0.02123 1.70986 D13 -1.39358 -0.00003 0.01389 0.00780 0.02168 -1.37189 D14 -0.61905 0.00002 0.01090 0.00883 0.01973 -0.59932 D15 2.58192 -0.00007 0.01262 0.00757 0.02019 2.60211 D16 3.11162 0.00004 -0.00144 -0.00080 -0.00224 3.10938 D17 -0.03979 0.00002 -0.00056 -0.00067 -0.00123 -0.04102 D18 -1.13206 -0.00015 -0.00356 -0.00198 -0.00554 -1.13760 D19 1.99971 -0.00017 -0.00268 -0.00185 -0.00453 1.99519 D20 1.14780 -0.00009 -0.00180 -0.00187 -0.00367 1.14413 D21 -2.00361 -0.00012 -0.00092 -0.00174 -0.00266 -2.00627 D22 -1.84825 0.00001 -0.01108 -0.00493 -0.01601 -1.86426 D23 1.34235 0.00008 -0.01118 -0.00326 -0.01444 1.32791 D24 -0.04391 -0.00005 -0.01037 -0.00474 -0.01511 -0.05902 D25 -3.13649 0.00003 -0.01048 -0.00306 -0.01354 3.13315 D26 2.27499 -0.00005 -0.01039 -0.00537 -0.01576 2.25924 D27 -0.81758 0.00002 -0.01050 -0.00369 -0.01419 -0.83177 D28 -0.04015 0.00002 -0.00056 -0.00068 -0.00124 -0.04138 D29 3.13673 -0.00005 -0.00015 -0.00099 -0.00114 3.13559 D30 -2.14442 0.00005 -0.00031 -0.00099 -0.00129 -2.14571 D31 1.03246 -0.00001 0.00010 -0.00130 -0.00120 1.03126 D32 1.87702 0.00007 -0.00103 -0.00043 -0.00147 1.87556 D33 -1.22928 0.00001 -0.00063 -0.00075 -0.00138 -1.23065 D34 3.07235 0.00006 0.00132 0.00226 0.00358 3.07593 D35 -0.11913 -0.00003 0.00143 0.00055 0.00198 -0.11716 D36 3.11416 0.00001 0.00393 -0.00128 0.00265 3.11681 D37 -1.08700 0.00003 0.00428 -0.00127 0.00301 -1.08399 D38 1.02167 0.00001 0.00418 -0.00139 0.00278 1.02446 D39 0.03874 -0.00006 0.00016 -0.00372 -0.00356 0.03517 D40 3.12412 0.00001 -0.00155 -0.00255 -0.00410 3.12002 D41 -3.01838 -0.00005 -0.00424 0.00044 -0.00380 -3.02218 D42 -0.95149 -0.00004 -0.00432 0.00042 -0.00390 -0.95539 D43 1.20349 -0.00003 -0.00467 0.00073 -0.00394 1.19955 D44 0.04160 -0.00002 0.00057 0.00070 0.00127 0.04287 D45 -3.13671 0.00005 0.00017 0.00102 0.00119 -3.13552 D46 -3.11035 -0.00005 0.00150 0.00083 0.00233 -3.10802 D47 -0.00548 0.00002 0.00110 0.00115 0.00225 -0.00322 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.071584 0.001800 NO RMS Displacement 0.016798 0.001200 NO Predicted change in Energy=-2.689100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819614 -0.539396 0.527447 2 6 0 -0.346074 -1.223140 -0.301328 3 6 0 -1.375699 -0.322591 -0.958995 4 8 0 -2.561497 -0.359634 -0.325094 5 6 0 0.653577 0.942090 0.840217 6 8 0 1.738414 1.628442 1.286110 7 6 0 -3.556141 0.536072 -0.847645 8 1 0 -4.449828 0.363664 -0.247048 9 1 0 -3.214755 1.568952 -0.743525 10 1 0 -3.751498 0.323775 -1.902112 11 6 0 3.021490 1.013585 1.425696 12 1 0 3.649237 1.761880 1.912484 13 1 0 2.981987 0.117349 2.054223 14 1 0 3.456555 0.762803 0.451906 15 6 0 0.358439 -1.457497 1.663304 16 1 0 0.743016 -1.593626 2.669718 17 6 0 -0.655019 -1.986863 0.970641 18 1 0 -1.415773 -2.726164 1.197467 19 1 0 1.811996 -0.762842 0.123394 20 1 0 0.080543 -1.841033 -1.101386 21 8 0 -1.155065 0.306357 -1.970327 22 8 0 -0.403131 1.522540 0.769771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585307 0.000000 3 C 2.660059 1.517776 0.000000 4 O 3.491569 2.377879 1.345110 0.000000 5 C 1.523219 2.643983 2.992415 3.659117 0.000000 6 O 2.473719 3.872540 4.306359 5.003765 1.358959 7 C 4.711129 3.701056 2.346066 1.436894 4.553620 8 H 5.402072 4.400192 3.229254 2.023621 5.249902 9 H 4.726165 4.027486 2.646977 2.078767 4.226723 10 H 5.248131 4.068461 2.636604 2.090487 5.225645 11 C 2.840222 4.396139 5.177586 6.010054 2.440269 12 H 3.901406 5.456539 6.151455 6.934032 3.285695 13 H 2.727310 4.292030 5.316245 6.051354 2.752363 14 H 2.941919 4.355608 5.149700 6.170944 2.835422 15 C 1.531588 2.100247 3.342409 3.699332 2.553937 16 H 2.388848 3.185983 4.389994 4.627250 3.128087 17 C 2.113321 1.515462 2.648146 2.821606 3.210639 18 H 3.198099 2.376915 3.229412 3.038312 4.226811 19 H 1.094536 2.247115 3.395112 4.414880 2.182330 20 H 2.212144 1.097218 2.108692 3.126907 3.441506 21 O 3.294470 2.404036 1.211217 2.264595 3.402132 22 O 2.409442 2.947756 2.709064 3.065918 1.207691 6 7 8 9 10 6 O 0.000000 7 C 5.811927 0.000000 8 H 6.499583 1.090467 0.000000 9 H 5.353208 1.092807 1.795721 0.000000 10 H 6.481207 1.093223 1.796800 1.783503 0.000000 11 C 1.429621 6.975767 7.683819 6.626063 7.577831 12 H 2.015290 7.812707 8.497849 7.362472 8.449270 13 H 2.102350 7.165423 7.783855 6.952277 7.812491 14 H 2.096959 7.135695 7.947248 6.825343 7.595405 15 C 3.401415 5.059952 5.485025 5.264972 5.725094 16 H 3.645122 5.948966 6.269301 6.108688 6.691690 17 C 4.347238 4.252983 4.626912 4.704724 4.814555 18 H 5.377672 4.405206 4.564992 5.044978 4.936105 19 H 2.659993 5.607761 6.373122 5.608657 6.019624 20 H 4.526139 4.352066 5.110268 4.755528 4.473488 21 O 4.552418 2.660517 3.718661 2.709522 2.597387 22 O 2.205456 3.678399 4.330435 3.193344 4.448320 11 12 13 14 15 11 C 0.000000 12 H 1.091317 0.000000 13 H 1.095375 1.780392 0.000000 14 H 1.095646 1.780047 1.791437 0.000000 15 C 3.640680 4.610405 3.084795 3.999443 0.000000 16 H 3.679210 4.503215 2.884313 4.223120 1.085956 17 C 4.767231 5.785047 4.339317 4.973409 1.336828 18 H 5.807506 6.805007 5.306590 6.038902 2.230325 19 H 2.512879 3.598683 2.423163 2.267176 2.228609 20 H 4.814994 5.899151 4.712909 4.537636 2.804967 21 O 5.429251 6.346345 5.774767 5.229015 4.313369 22 O 3.523820 4.217199 3.883736 3.946571 3.202969 16 17 18 19 20 16 H 0.000000 17 C 2.235174 0.000000 18 H 2.847900 1.084787 0.000000 19 H 2.883867 2.881357 3.927692 0.000000 20 H 3.836836 2.203546 2.882212 2.379183 0.000000 21 O 5.361219 3.762738 4.393071 3.785539 2.625465 22 O 3.825434 3.524160 4.388605 3.247702 3.879278 21 22 21 O 0.000000 22 O 3.090735 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.010962 0.684832 -0.392572 2 6 0 0.487959 1.077225 -0.727929 3 6 0 1.547231 -0.005182 -0.628035 4 8 0 2.335467 0.153723 0.450277 5 6 0 -1.226830 -0.664859 0.279685 6 8 0 -2.489698 -1.164996 0.322104 7 6 0 3.306306 -0.886635 0.649746 8 1 0 3.869927 -0.594967 1.536526 9 1 0 2.798083 -1.840352 0.812108 10 1 0 3.966061 -0.970947 -0.217865 11 6 0 -3.596010 -0.486083 -0.277035 12 1 0 -4.479399 -1.052626 0.022341 13 1 0 -3.692315 0.543092 0.085416 14 1 0 -3.525802 -0.487459 -1.370429 15 6 0 -0.946768 1.854065 0.594613 16 1 0 -1.700308 2.268410 1.257784 17 6 0 0.334357 2.139972 0.341464 18 1 0 1.028028 2.883023 0.720223 19 1 0 -1.685606 0.830602 -1.242052 20 1 0 0.547816 1.475385 -1.748602 21 8 0 1.688245 -0.872044 -1.462129 22 8 0 -0.346286 -1.283454 0.827864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6643478 0.6528239 0.5592940 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.6904886367 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004059 -0.000991 0.000726 Ang= 0.49 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=206216512. 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) = -611.702923949 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0090 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 0.000114964 -0.000373878 0.000058440 2 6 0.000099705 0.000041382 -0.000029209 3 6 0.000015817 0.000117286 -0.000009267 4 8 -0.000037680 -0.000088175 0.000067984 5 6 -0.000484141 0.000017892 0.000076255 6 8 0.000104229 0.000187183 0.000005335 7 6 -0.000036390 0.000038355 -0.000020751 8 1 -0.000007800 -0.000001162 0.000006440 9 1 -0.000001605 -0.000010478 -0.000003440 10 1 -0.000005218 0.000003375 0.000010378 11 6 0.000116553 -0.000177750 0.000122358 12 1 -0.000010084 0.000000493 -0.000011055 13 1 -0.000001509 0.000082654 -0.000011326 14 1 -0.000025735 0.000010732 -0.000091931 15 6 0.000013518 0.000073198 0.000026278 16 1 0.000021318 -0.000028800 -0.000027789 17 6 0.000026492 0.000001949 0.000015209 18 1 -0.000047867 0.000040470 0.000008528 19 1 0.000049333 0.000116139 0.000015191 20 1 -0.000077280 0.000009651 -0.000046124 21 8 0.000058435 -0.000013742 -0.000056704 22 8 0.000114947 -0.000046773 -0.000104800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484141 RMS 0.000098028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203042 RMS 0.000053706 Search for a local minimum. Step number 56 out of a maximum of 117 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 47 49 48 50 51 52 53 54 55 56 DE= -4.07D-06 DEPred=-2.69D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 6.4365D-01 1.9315D-01 Trust test= 1.51D+00 RLast= 6.44D-02 DXMaxT set to 3.83D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 0 -1 -1 0 ITU= -1 1 -1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00053 0.00249 0.00317 0.00412 0.01081 Eigenvalues --- 0.01113 0.01307 0.01830 0.02121 0.03385 Eigenvalues --- 0.03615 0.04391 0.05421 0.05572 0.06632 Eigenvalues --- 0.07246 0.07952 0.09680 0.09986 0.10300 Eigenvalues --- 0.10552 0.10655 0.11692 0.14226 0.15835 Eigenvalues --- 0.16047 0.16049 0.16283 0.16414 0.16895 Eigenvalues --- 0.17572 0.20793 0.22931 0.23938 0.24782 Eigenvalues --- 0.26587 0.27772 0.27966 0.30092 0.30803 Eigenvalues --- 0.31654 0.32056 0.32696 0.33773 0.34094 Eigenvalues --- 0.34134 0.34232 0.34368 0.35006 0.36603 Eigenvalues --- 0.37564 0.37999 0.39834 0.40688 0.46531 Eigenvalues --- 0.50392 0.51132 0.59247 1.01325 1.03184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-6.86901928D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53089 -0.21268 -0.83228 0.49720 0.01688 Iteration 1 RMS(Cart)= 0.01108977 RMS(Int)= 0.00004092 Iteration 2 RMS(Cart)= 0.00007782 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99580 -0.00004 -0.00092 0.00059 -0.00034 2.99546 R2 2.87847 0.00009 0.00058 0.00016 0.00075 2.87921 R3 2.89428 -0.00006 -0.00025 -0.00010 -0.00034 2.89394 R4 2.06837 0.00002 -0.00006 -0.00012 -0.00018 2.06819 R5 2.86818 0.00004 -0.00030 0.00024 -0.00006 2.86812 R6 2.86381 0.00002 0.00041 -0.00027 0.00015 2.86395 R7 2.07344 0.00000 0.00006 0.00001 0.00007 2.07351 R8 2.54189 0.00011 0.00019 -0.00009 0.00009 2.54198 R9 2.28887 0.00005 0.00014 -0.00002 0.00012 2.28899 R10 2.71534 0.00006 0.00013 -0.00004 0.00008 2.71542 R11 2.56806 0.00020 -0.00018 0.00029 0.00011 2.56817 R12 2.28221 -0.00012 0.00002 -0.00006 -0.00004 2.28217 R13 2.70159 0.00011 -0.00004 0.00022 0.00018 2.70178 R14 2.06068 0.00001 0.00001 0.00000 0.00001 2.06069 R15 2.06511 -0.00001 -0.00005 0.00000 -0.00005 2.06505 R16 2.06589 -0.00001 0.00004 -0.00001 0.00003 2.06592 R17 2.06229 -0.00001 -0.00003 0.00001 -0.00001 2.06228 R18 2.06996 -0.00007 -0.00003 -0.00008 -0.00011 2.06985 R19 2.07047 0.00007 0.00007 0.00002 0.00009 2.07056 R20 2.05216 -0.00001 -0.00009 0.00003 -0.00006 2.05210 R21 2.52624 0.00002 0.00012 0.00000 0.00011 2.52635 R22 2.04995 0.00001 0.00000 0.00000 -0.00001 2.04994 A1 2.03385 -0.00015 -0.00210 -0.00084 -0.00294 2.03090 A2 1.47842 0.00006 0.00029 -0.00017 0.00012 1.47854 A3 1.96670 0.00007 0.00134 0.00019 0.00153 1.96823 A4 1.98004 0.00000 -0.00071 -0.00019 -0.00090 1.97914 A5 1.95324 0.00001 0.00027 0.00033 0.00060 1.95384 A6 2.00910 0.00002 0.00088 0.00055 0.00143 2.01053 A7 2.05945 0.00000 -0.00032 -0.00008 -0.00040 2.05905 A8 1.49920 -0.00004 0.00004 -0.00005 -0.00001 1.49919 A9 1.91578 0.00006 0.00062 -0.00014 0.00048 1.91626 A10 2.12281 0.00001 0.00029 0.00038 0.00067 2.12348 A11 1.85661 -0.00004 0.00007 -0.00035 -0.00029 1.85633 A12 1.99049 0.00003 -0.00067 0.00029 -0.00038 1.99011 A13 1.95788 -0.00007 0.00024 -0.00024 0.00000 1.95788 A14 2.14877 -0.00003 -0.00025 0.00002 -0.00023 2.14854 A15 2.17533 0.00010 -0.00005 0.00023 0.00018 2.17551 A16 2.00610 0.00006 0.00037 -0.00025 0.00012 2.00621 A17 2.06187 -0.00009 0.00067 0.00024 0.00091 2.06278 A18 2.15419 0.00003 -0.00094 -0.00018 -0.00112 2.15307 A19 2.06562 0.00007 0.00031 -0.00007 0.00024 2.06587 A20 2.13090 -0.00013 0.00013 -0.00012 0.00001 2.13091 A21 1.84258 0.00000 0.00019 -0.00027 -0.00008 1.84250 A22 1.91589 0.00000 0.00029 -0.00010 0.00019 1.91608 A23 1.93202 0.00001 -0.00009 0.00010 0.00001 1.93203 A24 1.93155 0.00000 0.00007 0.00003 0.00010 1.93165 A25 1.93274 0.00000 -0.00022 0.00012 -0.00010 1.93264 A26 1.90844 0.00000 -0.00022 0.00011 -0.00011 1.90834 A27 1.83890 0.00000 -0.00007 0.00010 0.00003 1.83893 A28 1.95579 0.00001 -0.00013 -0.00009 -0.00022 1.95557 A29 1.94770 -0.00009 0.00013 -0.00023 -0.00009 1.94761 A30 1.90268 0.00000 0.00002 -0.00002 0.00001 1.90268 A31 1.90179 0.00003 -0.00004 0.00004 -0.00001 1.90178 A32 1.91455 0.00006 0.00008 0.00020 0.00028 1.91483 A33 2.28605 0.00002 -0.00014 -0.00011 -0.00025 2.28580 A34 1.65227 -0.00003 -0.00010 0.00011 0.00001 1.65228 A35 2.34483 0.00002 0.00024 0.00000 0.00024 2.34507 A36 1.65166 0.00001 -0.00031 0.00010 -0.00021 1.65145 A37 2.29418 -0.00002 0.00032 -0.00020 0.00012 2.29430 A38 2.33670 0.00001 0.00001 0.00011 0.00012 2.33682 D1 0.21534 -0.00003 0.00199 0.00106 0.00305 0.21839 D2 -1.94660 -0.00002 0.00171 0.00068 0.00239 -1.94422 D3 2.34516 -0.00004 0.00236 0.00040 0.00276 2.34792 D4 2.19810 -0.00002 0.00109 0.00066 0.00175 2.19985 D5 0.03615 0.00000 0.00082 0.00028 0.00109 0.03725 D6 -1.95527 -0.00002 0.00147 0.00000 0.00146 -1.95380 D7 -2.07728 0.00003 0.00230 0.00120 0.00350 -2.07378 D8 2.04396 0.00005 0.00202 0.00082 0.00284 2.04680 D9 0.05254 0.00003 0.00267 0.00054 0.00321 0.05575 D10 -2.89817 0.00007 0.00774 0.00349 0.01123 -2.88694 D11 0.30326 -0.00004 0.00697 0.00356 0.01054 0.31379 D12 1.70986 0.00007 0.00880 0.00422 0.01301 1.72287 D13 -1.37189 -0.00004 0.00803 0.00428 0.01232 -1.35958 D14 -0.59932 0.00003 0.00794 0.00329 0.01123 -0.58809 D15 2.60211 -0.00008 0.00718 0.00336 0.01054 2.61264 D16 3.10938 0.00004 -0.00113 -0.00007 -0.00120 3.10818 D17 -0.04102 0.00000 -0.00093 -0.00031 -0.00124 -0.04226 D18 -1.13760 -0.00010 -0.00339 -0.00109 -0.00448 -1.14207 D19 1.99519 -0.00014 -0.00318 -0.00133 -0.00451 1.99068 D20 1.14413 -0.00006 -0.00284 -0.00025 -0.00309 1.14104 D21 -2.00627 -0.00010 -0.00263 -0.00049 -0.00313 -2.00940 D22 -1.86426 0.00001 -0.00744 -0.00391 -0.01134 -1.87561 D23 1.32791 0.00004 -0.00626 -0.00412 -0.01038 1.31754 D24 -0.05902 -0.00003 -0.00742 -0.00378 -0.01120 -0.07023 D25 3.13315 -0.00001 -0.00624 -0.00400 -0.01024 3.12291 D26 2.25924 -0.00003 -0.00809 -0.00337 -0.01145 2.24778 D27 -0.83177 0.00000 -0.00691 -0.00358 -0.01049 -0.84226 D28 -0.04138 0.00001 -0.00093 -0.00031 -0.00124 -0.04263 D29 3.13559 -0.00004 -0.00163 -0.00043 -0.00207 3.13352 D30 -2.14571 0.00003 -0.00065 -0.00028 -0.00093 -2.14665 D31 1.03126 -0.00002 -0.00136 -0.00040 -0.00176 1.02950 D32 1.87556 0.00005 -0.00029 -0.00047 -0.00076 1.87480 D33 -1.23065 0.00001 -0.00099 -0.00059 -0.00158 -1.23224 D34 3.07593 0.00001 0.00184 -0.00029 0.00155 3.07748 D35 -0.11716 -0.00002 0.00063 -0.00008 0.00055 -0.11660 D36 3.11681 0.00001 0.00293 0.00013 0.00306 3.11987 D37 -1.08399 0.00000 0.00327 -0.00005 0.00323 -1.08076 D38 1.02446 0.00001 0.00313 0.00009 0.00322 1.02768 D39 0.03517 -0.00004 -0.00218 0.00264 0.00046 0.03563 D40 3.12002 0.00006 -0.00150 0.00257 0.00107 3.12109 D41 -3.02218 -0.00004 -0.00214 -0.00331 -0.00545 -3.02763 D42 -0.95539 -0.00003 -0.00222 -0.00332 -0.00554 -0.96093 D43 1.19955 -0.00002 -0.00211 -0.00330 -0.00541 1.19415 D44 0.04287 -0.00001 0.00095 0.00034 0.00129 0.04416 D45 -3.13552 0.00004 0.00170 0.00045 0.00214 -3.13337 D46 -3.10802 -0.00005 0.00116 0.00008 0.00124 -3.10678 D47 -0.00322 0.00000 0.00191 0.00019 0.00210 -0.00112 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.041210 0.001800 NO RMS Displacement 0.011100 0.001200 NO Predicted change in Energy=-1.276282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819283 -0.543802 0.535556 2 6 0 -0.346691 -1.222490 -0.296622 3 6 0 -1.372014 -0.317214 -0.954445 4 8 0 -2.563253 -0.362237 -0.331245 5 6 0 0.651145 0.937050 0.852112 6 8 0 1.737217 1.627554 1.288666 7 6 0 -3.555539 0.535502 -0.854911 8 1 0 -4.452990 0.358164 -0.261396 9 1 0 -3.216306 1.568169 -0.742289 10 1 0 -3.743644 0.329456 -1.911951 11 6 0 3.024380 1.018160 1.414954 12 1 0 3.654944 1.770515 1.891723 13 1 0 2.995710 0.124023 2.046946 14 1 0 3.448733 0.765880 0.436780 15 6 0 0.355021 -1.464257 1.668002 16 1 0 0.738979 -1.604709 2.674027 17 6 0 -0.659785 -1.988312 0.973161 18 1 0 -1.423860 -2.724890 1.197655 19 1 0 1.812200 -0.765697 0.132221 20 1 0 0.079166 -1.840144 -1.097318 21 8 0 -1.143678 0.321038 -1.958287 22 8 0 -0.408632 1.512966 0.791579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585129 0.000000 3 C 2.659555 1.517743 0.000000 4 O 3.496550 2.377895 1.345160 0.000000 5 C 1.523614 2.641756 2.988310 3.663446 0.000000 6 O 2.474786 3.870215 4.298953 5.007737 1.359018 7 C 4.715651 3.701207 2.346233 1.436938 4.557560 8 H 5.407914 4.400159 3.229375 2.023601 5.256158 9 H 4.730675 4.027541 2.645958 2.078919 4.230555 10 H 5.251016 4.069043 2.638110 2.090548 5.227177 11 C 2.841745 4.394783 5.169677 6.014678 2.440413 12 H 3.903361 5.455274 6.142443 6.939467 3.286072 13 H 2.732604 4.298494 5.317900 6.065832 2.754202 14 H 2.939223 4.347037 5.133050 6.164940 2.833426 15 C 1.531408 2.100143 3.342992 3.705100 2.553359 16 H 2.388521 3.185832 4.390871 4.634667 3.128519 17 C 2.113232 1.515540 2.648680 2.822904 3.207948 18 H 3.198001 2.377049 3.229726 3.036096 4.223132 19 H 1.094441 2.247972 3.394290 4.418391 2.183035 20 H 2.212364 1.097253 2.108472 3.123052 3.440965 21 O 3.289441 2.403914 1.211281 2.264801 3.391047 22 O 2.409069 2.944611 2.706707 3.069122 1.207671 6 7 8 9 10 6 O 0.000000 7 C 5.813843 0.000000 8 H 6.506359 1.090470 0.000000 9 H 5.354036 1.092779 1.795761 0.000000 10 H 6.478337 1.093239 1.796754 1.783426 0.000000 11 C 1.429719 6.977147 7.691345 6.625886 7.572896 12 H 2.015389 7.814111 8.507012 7.361592 8.442967 13 H 2.102237 7.176974 7.801691 6.960929 7.818821 14 H 2.097017 7.126105 7.942978 6.815909 7.578739 15 C 3.407882 5.065235 5.491882 5.268728 5.729968 16 H 3.655576 5.956240 6.279022 6.114136 6.698216 17 C 4.349673 4.254042 4.628011 4.703948 4.817272 18 H 5.380006 4.403094 4.561763 5.040496 4.937618 19 H 2.659068 5.610720 6.377351 5.612270 6.020416 20 H 4.524045 4.348970 5.106051 4.754238 4.470421 21 O 4.533128 2.660922 3.719188 2.707356 2.600392 22 O 2.205651 3.683665 4.335799 3.199817 4.453321 11 12 13 14 15 11 C 0.000000 12 H 1.091310 0.000000 13 H 1.095317 1.780343 0.000000 14 H 1.095694 1.780078 1.791605 0.000000 15 C 3.654026 4.626370 3.104749 4.007552 0.000000 16 H 3.699698 4.528465 2.911113 4.238836 1.085926 17 C 4.775681 5.795639 4.356331 4.975259 1.336888 18 H 5.817601 6.817965 5.326368 6.042067 2.230435 19 H 2.509368 3.594986 2.420427 2.262017 2.229345 20 H 4.812037 5.895542 4.717052 4.527560 2.804351 21 O 5.407166 6.320628 5.763267 5.198507 4.310842 22 O 3.524060 4.217736 3.885184 3.945033 3.196114 16 17 18 19 20 16 H 0.000000 17 C 2.235316 0.000000 18 H 2.848220 1.084783 0.000000 19 H 2.883838 2.883172 3.930098 0.000000 20 H 3.835860 2.203380 2.882492 2.381094 0.000000 21 O 5.358287 3.763063 4.395014 3.780005 2.628179 22 O 3.818445 3.514967 4.376643 3.249485 3.879333 21 22 21 O 0.000000 22 O 3.085895 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.012285 0.688739 -0.391013 2 6 0 0.487373 1.074005 -0.730468 3 6 0 1.542125 -0.012568 -0.628477 4 8 0 2.341784 0.154695 0.440177 5 6 0 -1.227467 -0.656975 0.290272 6 8 0 -2.488084 -1.163312 0.327661 7 6 0 3.310734 -0.887205 0.641107 8 1 0 3.882141 -0.589738 1.520955 9 1 0 2.800839 -1.837872 0.815474 10 1 0 3.963568 -0.981106 -0.230766 11 6 0 -3.593522 -0.495128 -0.285228 12 1 0 -4.475592 -1.067026 0.007765 13 1 0 -3.700939 0.534658 0.072154 14 1 0 -3.512422 -0.500544 -1.377904 15 6 0 -0.942732 1.862706 0.589892 16 1 0 -1.694392 2.283511 1.251077 17 6 0 0.339557 2.141844 0.334769 18 1 0 1.037090 2.882803 0.710512 19 1 0 -1.688525 0.830266 -1.239819 20 1 0 0.547476 1.468091 -1.752744 21 8 0 1.670980 -0.889055 -1.454534 22 8 0 -0.347423 -1.266771 0.848969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6628144 0.6533326 0.5594837 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.7302766708 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002798 -0.000691 0.000417 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.702925909 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0090 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 0.000105175 -0.000104476 -0.000012514 2 6 0.000025682 -0.000036194 0.000039159 3 6 -0.000007530 0.000080912 -0.000077461 4 8 0.000008758 -0.000046089 0.000037753 5 6 -0.000273785 -0.000048035 0.000061557 6 8 0.000051603 0.000139772 -0.000006896 7 6 -0.000026607 0.000016710 -0.000027163 8 1 -0.000005789 0.000003829 0.000000735 9 1 -0.000000238 -0.000000493 0.000006448 10 1 0.000002334 -0.000001245 0.000008035 11 6 0.000069279 -0.000119757 0.000034480 12 1 -0.000024346 0.000010116 -0.000003812 13 1 -0.000005755 0.000025023 0.000006323 14 1 -0.000017735 0.000019151 -0.000033538 15 6 -0.000005382 0.000024081 -0.000035918 16 1 -0.000005975 -0.000005511 -0.000005553 17 6 0.000019552 0.000025580 0.000017983 18 1 -0.000021847 0.000012833 -0.000004976 19 1 0.000013046 0.000034743 0.000013736 20 1 -0.000018799 0.000006413 -0.000024394 21 8 -0.000000522 -0.000044808 0.000021817 22 8 0.000118883 0.000007446 -0.000015804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273785 RMS 0.000054230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099953 RMS 0.000027225 Search for a local minimum. Step number 57 out of a maximum of 117 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 47 49 48 50 51 52 53 54 55 56 57 DE= -1.96D-06 DEPred=-1.28D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 6.4365D-01 1.2705D-01 Trust test= 1.54D+00 RLast= 4.23D-02 DXMaxT set to 3.83D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 0 -1 -1 ITU= 0 -1 1 -1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00048 0.00251 0.00312 0.00424 0.01029 Eigenvalues --- 0.01092 0.01270 0.01836 0.02121 0.03368 Eigenvalues --- 0.03675 0.04402 0.04842 0.05610 0.06289 Eigenvalues --- 0.06970 0.07823 0.09581 0.10042 0.10271 Eigenvalues --- 0.10535 0.10642 0.12052 0.14116 0.15830 Eigenvalues --- 0.16041 0.16055 0.16233 0.16426 0.16868 Eigenvalues --- 0.17247 0.20699 0.22839 0.24354 0.24517 Eigenvalues --- 0.26679 0.27712 0.28160 0.30078 0.30434 Eigenvalues --- 0.31694 0.32059 0.32700 0.33781 0.34013 Eigenvalues --- 0.34141 0.34234 0.34358 0.34904 0.36781 Eigenvalues --- 0.37601 0.38004 0.40262 0.41225 0.43882 Eigenvalues --- 0.49177 0.51521 0.59128 1.00747 1.03914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.55750854D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19311 0.00346 -0.43954 0.22210 0.02087 Iteration 1 RMS(Cart)= 0.00205768 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99546 0.00003 -0.00014 0.00007 -0.00007 2.99539 R2 2.87921 0.00005 0.00022 0.00009 0.00031 2.87952 R3 2.89394 -0.00003 -0.00014 0.00001 -0.00014 2.89381 R4 2.06819 0.00000 -0.00006 0.00000 -0.00005 2.06814 R5 2.86812 0.00004 0.00012 0.00001 0.00013 2.86825 R6 2.86395 -0.00002 0.00008 -0.00010 -0.00002 2.86394 R7 2.07351 0.00001 0.00003 0.00001 0.00003 2.07354 R8 2.54198 0.00003 0.00007 0.00001 0.00008 2.54206 R9 2.28899 -0.00004 0.00000 -0.00003 -0.00003 2.28895 R10 2.71542 0.00004 0.00005 0.00008 0.00013 2.71555 R11 2.56817 0.00010 0.00025 0.00004 0.00029 2.56846 R12 2.28217 -0.00010 -0.00008 -0.00005 -0.00013 2.28204 R13 2.70178 0.00005 0.00014 0.00003 0.00018 2.70195 R14 2.06069 0.00000 0.00001 0.00000 0.00001 2.06070 R15 2.06505 0.00000 -0.00001 0.00001 0.00000 2.06505 R16 2.06592 -0.00001 -0.00001 -0.00002 -0.00003 2.06589 R17 2.06228 -0.00001 -0.00001 -0.00001 -0.00002 2.06226 R18 2.06985 -0.00002 -0.00008 0.00001 -0.00006 2.06979 R19 2.07056 0.00002 0.00006 -0.00003 0.00003 2.07059 R20 2.05210 -0.00001 0.00001 -0.00004 -0.00003 2.05207 R21 2.52635 -0.00002 0.00002 -0.00003 -0.00001 2.52634 R22 2.04994 0.00001 0.00000 0.00001 0.00001 2.04995 A1 2.03090 -0.00001 -0.00057 -0.00013 -0.00071 2.03020 A2 1.47854 0.00000 0.00013 -0.00014 -0.00001 1.47853 A3 1.96823 0.00002 0.00059 0.00006 0.00065 1.96888 A4 1.97914 -0.00001 -0.00042 0.00002 -0.00040 1.97873 A5 1.95384 -0.00001 -0.00019 0.00013 -0.00006 1.95378 A6 2.01053 0.00002 0.00055 0.00000 0.00055 2.01108 A7 2.05905 0.00003 0.00022 0.00000 0.00021 2.05926 A8 1.49919 -0.00002 -0.00009 0.00011 0.00001 1.49920 A9 1.91626 0.00001 0.00028 -0.00004 0.00024 1.91650 A10 2.12348 -0.00002 -0.00003 -0.00012 -0.00015 2.12333 A11 1.85633 -0.00002 -0.00021 -0.00001 -0.00022 1.85611 A12 1.99011 0.00002 -0.00007 0.00009 0.00001 1.99012 A13 1.95788 -0.00004 -0.00007 -0.00007 -0.00014 1.95774 A14 2.14854 0.00000 -0.00005 0.00007 0.00001 2.14856 A15 2.17551 0.00004 0.00009 0.00001 0.00010 2.17560 A16 2.00621 0.00001 0.00004 0.00006 0.00010 2.00631 A17 2.06278 -0.00007 -0.00005 0.00008 0.00003 2.06281 A18 2.15307 0.00010 0.00011 0.00002 0.00014 2.15321 A19 2.06587 -0.00003 -0.00003 -0.00008 -0.00012 2.06575 A20 2.13091 -0.00010 -0.00003 -0.00013 -0.00017 2.13075 A21 1.84250 0.00001 0.00003 0.00004 0.00007 1.84257 A22 1.91608 0.00000 -0.00003 0.00001 -0.00002 1.91606 A23 1.93203 0.00000 0.00001 -0.00005 -0.00004 1.93199 A24 1.93165 0.00000 -0.00002 -0.00003 -0.00005 1.93160 A25 1.93264 0.00000 0.00000 0.00001 0.00001 1.93265 A26 1.90834 0.00001 0.00001 0.00002 0.00002 1.90836 A27 1.83893 -0.00004 -0.00006 -0.00017 -0.00023 1.83870 A28 1.95557 0.00001 0.00006 -0.00007 -0.00001 1.95556 A29 1.94761 -0.00004 -0.00021 0.00003 -0.00019 1.94742 A30 1.90268 0.00001 0.00003 0.00003 0.00005 1.90274 A31 1.90178 0.00002 0.00002 0.00002 0.00004 1.90182 A32 1.91483 0.00004 0.00017 0.00015 0.00031 1.91515 A33 2.28580 0.00000 -0.00003 0.00000 -0.00004 2.28576 A34 1.65228 0.00001 -0.00008 0.00013 0.00004 1.65232 A35 2.34507 -0.00001 0.00011 -0.00012 -0.00001 2.34506 A36 1.65145 0.00001 0.00001 -0.00009 -0.00008 1.65137 A37 2.29430 -0.00002 -0.00006 0.00001 -0.00006 2.29424 A38 2.33682 0.00001 0.00007 0.00009 0.00016 2.33697 D1 0.21839 0.00000 0.00084 0.00001 0.00086 0.21925 D2 -1.94422 0.00002 0.00087 0.00010 0.00097 -1.94325 D3 2.34792 0.00000 0.00096 -0.00003 0.00093 2.34885 D4 2.19985 -0.00002 0.00037 -0.00005 0.00032 2.20017 D5 0.03725 0.00000 0.00040 0.00003 0.00043 0.03767 D6 -1.95380 -0.00002 0.00049 -0.00010 0.00039 -1.95342 D7 -2.07378 0.00000 0.00108 -0.00011 0.00097 -2.07281 D8 2.04680 0.00002 0.00111 -0.00003 0.00108 2.04788 D9 0.05575 0.00000 0.00120 -0.00016 0.00104 0.05680 D10 -2.88694 0.00002 0.00039 0.00213 0.00252 -2.88442 D11 0.31379 -0.00003 -0.00023 0.00181 0.00158 0.31537 D12 1.72287 0.00003 0.00074 0.00236 0.00310 1.72597 D13 -1.35958 -0.00001 0.00012 0.00204 0.00216 -1.35742 D14 -0.58809 0.00003 0.00052 0.00222 0.00274 -0.58535 D15 2.61264 -0.00001 -0.00010 0.00190 0.00180 2.61444 D16 3.10818 0.00001 -0.00036 0.00022 -0.00014 3.10804 D17 -0.04226 0.00000 -0.00045 -0.00003 -0.00048 -0.04274 D18 -1.14207 0.00000 -0.00098 0.00002 -0.00096 -1.14304 D19 1.99068 -0.00001 -0.00107 -0.00024 -0.00131 1.98937 D20 1.14104 -0.00001 -0.00113 0.00022 -0.00091 1.14013 D21 -2.00940 -0.00002 -0.00122 -0.00003 -0.00126 -2.01066 D22 -1.87561 0.00000 -0.00091 -0.00094 -0.00185 -1.87746 D23 1.31754 0.00002 -0.00019 -0.00105 -0.00124 1.31630 D24 -0.07023 -0.00001 -0.00089 -0.00088 -0.00178 -0.07200 D25 3.12291 0.00001 -0.00017 -0.00099 -0.00116 3.12175 D26 2.24778 -0.00002 -0.00127 -0.00088 -0.00214 2.24564 D27 -0.84226 0.00000 -0.00055 -0.00098 -0.00153 -0.84379 D28 -0.04263 0.00000 -0.00045 -0.00003 -0.00049 -0.04311 D29 3.13352 -0.00001 -0.00083 -0.00018 -0.00100 3.13252 D30 -2.14665 -0.00002 -0.00065 -0.00007 -0.00071 -2.14736 D31 1.02950 -0.00003 -0.00102 -0.00021 -0.00123 1.02828 D32 1.87480 0.00001 -0.00019 -0.00002 -0.00021 1.87459 D33 -1.23224 0.00000 -0.00056 -0.00017 -0.00073 -1.23297 D34 3.07748 0.00001 0.00054 0.00028 0.00082 3.07830 D35 -0.11660 -0.00001 -0.00020 0.00039 0.00019 -0.11641 D36 3.11987 0.00000 -0.00028 -0.00049 -0.00078 3.11909 D37 -1.08076 0.00000 -0.00031 -0.00050 -0.00080 -1.08157 D38 1.02768 0.00000 -0.00031 -0.00050 -0.00081 1.02687 D39 0.03563 -0.00003 0.00010 -0.00139 -0.00129 0.03434 D40 3.12109 0.00002 0.00069 -0.00108 -0.00039 3.12070 D41 -3.02763 -0.00001 -0.00089 0.00045 -0.00045 -3.02807 D42 -0.96093 -0.00001 -0.00087 0.00034 -0.00053 -0.96146 D43 1.19415 0.00001 -0.00077 0.00051 -0.00026 1.19389 D44 0.04416 0.00000 0.00047 0.00004 0.00051 0.04466 D45 -3.13337 0.00001 0.00085 0.00018 0.00103 -3.13234 D46 -3.10678 0.00000 0.00037 -0.00023 0.00014 -3.10664 D47 -0.00112 0.00000 0.00075 -0.00009 0.00067 -0.00045 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008129 0.001800 NO RMS Displacement 0.002058 0.001200 NO Predicted change in Energy=-2.299900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819554 -0.544541 0.536903 2 6 0 -0.346654 -1.222050 -0.295834 3 6 0 -1.371354 -0.316002 -0.953721 4 8 0 -2.563409 -0.362414 -0.332093 5 6 0 0.650879 0.936194 0.854509 6 8 0 1.737499 1.627560 1.288812 7 6 0 -3.555802 0.535038 -0.856233 8 1 0 -4.454126 0.355960 -0.264552 9 1 0 -3.217864 1.567904 -0.741545 10 1 0 -3.741806 0.330268 -1.913876 11 6 0 3.025158 1.018605 1.413194 12 1 0 3.656243 1.771760 1.887989 13 1 0 2.997981 0.125160 2.046175 14 1 0 3.447590 0.765716 0.434330 15 6 0 0.354647 -1.465417 1.668644 16 1 0 0.738478 -1.606774 2.674573 17 6 0 -0.660752 -1.988034 0.973593 18 1 0 -1.426000 -2.723494 1.197780 19 1 0 1.812638 -0.765795 0.133703 20 1 0 0.078739 -1.839826 -1.096707 21 8 0 -1.142018 0.323361 -1.956606 22 8 0 -0.409233 1.511545 0.795880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585090 0.000000 3 C 2.659750 1.517811 0.000000 4 O 3.497537 2.377875 1.345203 0.000000 5 C 1.523778 2.641284 2.987828 3.664158 0.000000 6 O 2.475078 3.869764 4.297832 5.008507 1.359172 7 C 4.716997 3.701356 2.346398 1.437006 4.558918 8 H 5.409707 4.400275 3.229546 2.023717 5.258331 9 H 4.732610 4.028194 2.646454 2.078963 4.232449 10 H 5.251439 4.068759 2.637916 2.090565 5.227502 11 C 2.841831 4.394364 5.168441 6.015424 2.440517 12 H 3.903522 5.454830 6.140912 6.940283 3.286101 13 H 2.733486 4.299600 5.318373 6.068191 2.754402 14 H 2.938344 4.345186 5.130207 6.163781 2.833232 15 C 1.531336 2.100054 3.343207 3.706024 2.553098 16 H 2.388420 3.185726 4.391128 4.635832 3.128417 17 C 2.113215 1.515532 2.648620 2.822687 3.207128 18 H 3.197985 2.377016 3.229236 3.034619 4.221916 19 H 1.094413 2.248380 3.394497 4.419216 2.183120 20 H 2.212522 1.097271 2.108378 3.122231 3.441057 21 O 3.289165 2.403967 1.211263 2.264880 3.390046 22 O 2.409247 2.944197 2.706789 3.069938 1.207602 6 7 8 9 10 6 O 0.000000 7 C 5.814969 0.000000 8 H 6.508927 1.090477 0.000000 9 H 5.355515 1.092779 1.795737 0.000000 10 H 6.477882 1.093223 1.796755 1.783428 0.000000 11 C 1.429812 6.978050 7.693739 6.627214 7.571988 12 H 2.015288 7.814975 8.509759 7.362700 8.441753 13 H 2.102289 7.179418 7.805551 6.963449 7.819770 14 H 2.096980 7.125045 7.943138 6.815752 7.575691 15 C 3.409261 5.066403 5.493538 5.269998 5.730607 16 H 3.657771 5.957751 6.281235 6.115643 6.699175 17 C 4.350114 4.253877 4.627850 4.703745 4.817146 18 H 5.380305 4.401484 4.559715 5.038636 4.936681 19 H 2.658584 5.611799 6.378814 5.614104 6.020446 20 H 4.523820 4.348298 5.104980 4.754614 4.469187 21 O 4.530485 2.661200 3.719431 2.708210 2.600148 22 O 2.205652 3.685640 4.338324 3.202384 4.454687 11 12 13 14 15 11 C 0.000000 12 H 1.091302 0.000000 13 H 1.095284 1.780344 0.000000 14 H 1.095708 1.780108 1.791788 0.000000 15 C 3.656126 4.629035 3.108003 4.008464 0.000000 16 H 3.703053 4.532831 2.915448 4.241071 1.085910 17 C 4.776930 5.797294 4.359168 4.975180 1.336884 18 H 5.819151 6.820036 5.329747 6.042294 2.230509 19 H 2.508264 3.593826 2.419997 2.260303 2.229631 20 H 4.811613 5.894955 4.718140 4.525713 2.804189 21 O 5.404098 6.316809 5.762042 5.193915 4.310704 22 O 3.524076 4.217642 3.885152 3.944878 3.194923 16 17 18 19 20 16 H 0.000000 17 C 2.235294 0.000000 18 H 2.848323 1.084788 0.000000 19 H 2.883936 2.883911 3.931109 0.000000 20 H 3.835639 2.203396 2.882669 2.381986 0.000000 21 O 5.358125 3.763008 4.394783 3.779635 2.628507 22 O 3.817151 3.513103 4.373887 3.249841 3.879651 21 22 21 O 0.000000 22 O 3.086250 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.012709 0.689423 -0.390919 2 6 0 0.487170 1.073168 -0.730940 3 6 0 1.541284 -0.014081 -0.628558 4 8 0 2.342707 0.154749 0.438582 5 6 0 -1.227758 -0.655474 0.292386 6 8 0 -2.488027 -1.163197 0.328280 7 6 0 3.312022 -0.886882 0.639625 8 1 0 3.885385 -0.587704 1.517627 9 1 0 2.802383 -1.837114 0.817090 10 1 0 3.962927 -0.982662 -0.233465 11 6 0 -3.593240 -0.496323 -0.286657 12 1 0 -4.475011 -1.069311 0.005069 13 1 0 -3.702461 0.533349 0.070404 14 1 0 -3.510190 -0.502115 -1.379198 15 6 0 -0.942074 1.864213 0.588810 16 1 0 -1.693347 2.286288 1.249599 17 6 0 0.340576 2.141718 0.333742 18 1 0 1.039167 2.881714 0.709431 19 1 0 -1.689370 0.829831 -1.239539 20 1 0 0.547641 1.466647 -1.753447 21 8 0 1.668549 -0.891873 -1.453447 22 8 0 -0.348072 -1.263867 0.853022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6626904 0.6532939 0.5594709 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.7157594638 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000495 -0.000108 0.000072 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.702926187 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0090 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 0.000057394 0.000001306 0.000004521 2 6 -0.000034330 -0.000029828 0.000026206 3 6 -0.000012584 0.000017639 -0.000052280 4 8 -0.000001011 -0.000012914 0.000016068 5 6 -0.000055525 -0.000016880 0.000008006 6 8 0.000002702 0.000033506 0.000000399 7 6 0.000007766 0.000003391 -0.000013142 8 1 0.000004536 -0.000002337 0.000002691 9 1 0.000000613 0.000001003 0.000002604 10 1 0.000000549 -0.000000879 -0.000000139 11 6 0.000018359 -0.000027891 0.000000386 12 1 -0.000004002 0.000000982 0.000000157 13 1 -0.000002952 0.000001565 0.000003786 14 1 -0.000003104 0.000004287 -0.000004845 15 6 -0.000003360 0.000003485 -0.000017328 16 1 -0.000005661 -0.000000530 0.000006468 17 6 0.000012664 0.000016465 0.000004474 18 1 -0.000001377 0.000001777 -0.000004622 19 1 -0.000004287 0.000001616 0.000002188 20 1 0.000004384 0.000008440 -0.000003981 21 8 -0.000006753 -0.000006492 0.000019283 22 8 0.000025980 0.000002289 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057394 RMS 0.000016472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037792 RMS 0.000009029 Search for a local minimum. Step number 58 out of a maximum of 117 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 47 49 48 50 51 52 53 54 55 56 57 58 DE= -2.78D-07 DEPred=-2.30D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.63D-03 DXMaxT set to 3.83D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 0 -1 ITU= -1 0 -1 1 -1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00050 0.00261 0.00313 0.00417 0.01051 Eigenvalues --- 0.01117 0.01269 0.01852 0.02121 0.03379 Eigenvalues --- 0.03662 0.04321 0.04865 0.05622 0.06045 Eigenvalues --- 0.06896 0.07749 0.09426 0.10022 0.10232 Eigenvalues --- 0.10505 0.10644 0.11933 0.13916 0.15832 Eigenvalues --- 0.15981 0.16057 0.16199 0.16480 0.16782 Eigenvalues --- 0.17199 0.20745 0.22822 0.23966 0.24899 Eigenvalues --- 0.26727 0.27540 0.28164 0.29646 0.30332 Eigenvalues --- 0.31700 0.32029 0.32710 0.33226 0.33795 Eigenvalues --- 0.34142 0.34222 0.34317 0.34543 0.35249 Eigenvalues --- 0.37575 0.38040 0.39155 0.40619 0.42970 Eigenvalues --- 0.49616 0.51563 0.59113 1.00220 1.03533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.54172961D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12790 -0.12488 -0.06426 0.05452 0.00673 Iteration 1 RMS(Cart)= 0.00067024 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99539 0.00003 0.00004 0.00006 0.00011 2.99549 R2 2.87952 0.00000 0.00000 -0.00001 -0.00001 2.87951 R3 2.89381 -0.00001 -0.00001 0.00001 0.00000 2.89381 R4 2.06814 0.00000 0.00002 -0.00004 -0.00002 2.06812 R5 2.86825 0.00002 0.00006 0.00001 0.00007 2.86832 R6 2.86394 -0.00001 -0.00002 -0.00004 -0.00006 2.86388 R7 2.07354 0.00000 -0.00001 0.00001 0.00000 2.07354 R8 2.54206 -0.00001 0.00002 -0.00001 0.00001 2.54208 R9 2.28895 -0.00002 -0.00002 -0.00001 -0.00003 2.28892 R10 2.71555 -0.00001 0.00002 -0.00001 0.00000 2.71555 R11 2.56846 0.00002 0.00009 0.00001 0.00010 2.56857 R12 2.28204 -0.00002 -0.00003 -0.00001 -0.00004 2.28200 R13 2.70195 0.00002 0.00005 0.00002 0.00007 2.70202 R14 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R15 2.06505 0.00000 0.00000 0.00000 0.00000 2.06506 R16 2.06589 0.00000 -0.00001 0.00001 0.00000 2.06589 R17 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R18 2.06979 0.00000 -0.00002 0.00001 -0.00001 2.06978 R19 2.07059 0.00000 0.00000 0.00000 0.00001 2.07059 R20 2.05207 0.00000 0.00000 0.00001 0.00001 2.05209 R21 2.52634 -0.00001 -0.00001 0.00000 -0.00001 2.52633 R22 2.04995 0.00000 0.00000 -0.00001 0.00000 2.04995 A1 2.03020 0.00001 0.00009 -0.00007 0.00002 2.03022 A2 1.47853 -0.00001 -0.00001 -0.00002 -0.00002 1.47851 A3 1.96888 0.00000 0.00002 0.00004 0.00006 1.96894 A4 1.97873 0.00000 0.00005 -0.00017 -0.00012 1.97861 A5 1.95378 0.00000 -0.00013 0.00010 -0.00003 1.95376 A6 2.01108 0.00001 0.00002 0.00008 0.00010 2.01118 A7 2.05926 0.00001 0.00006 0.00004 0.00010 2.05936 A8 1.49920 -0.00001 -0.00001 -0.00001 -0.00002 1.49918 A9 1.91650 0.00000 0.00005 -0.00012 -0.00008 1.91643 A10 2.12333 0.00000 -0.00011 0.00009 -0.00002 2.12331 A11 1.85611 -0.00001 -0.00005 -0.00001 -0.00006 1.85605 A12 1.99012 0.00001 0.00010 -0.00001 0.00009 1.99021 A13 1.95774 -0.00002 -0.00006 -0.00004 -0.00009 1.95765 A14 2.14856 0.00002 0.00003 0.00004 0.00007 2.14863 A15 2.17560 0.00000 0.00003 0.00000 0.00002 2.17562 A16 2.00631 -0.00002 -0.00001 -0.00006 -0.00007 2.00624 A17 2.06281 -0.00003 -0.00015 -0.00001 -0.00016 2.06265 A18 2.15321 0.00003 0.00019 -0.00001 0.00018 2.15339 A19 2.06575 0.00000 -0.00004 0.00002 -0.00002 2.06574 A20 2.13075 -0.00004 -0.00008 -0.00003 -0.00011 2.13064 A21 1.84257 -0.00001 0.00000 -0.00005 -0.00005 1.84252 A22 1.91606 0.00000 -0.00003 0.00001 -0.00002 1.91604 A23 1.93199 0.00000 0.00000 0.00002 0.00001 1.93201 A24 1.93160 0.00000 -0.00001 0.00001 -0.00001 1.93159 A25 1.93265 0.00000 0.00001 0.00001 0.00002 1.93267 A26 1.90836 0.00000 0.00003 0.00001 0.00004 1.90840 A27 1.83870 -0.00001 -0.00004 0.00000 -0.00003 1.83867 A28 1.95556 0.00000 0.00002 -0.00001 0.00000 1.95557 A29 1.94742 -0.00001 -0.00006 0.00002 -0.00005 1.94737 A30 1.90274 0.00000 0.00001 -0.00001 0.00000 1.90274 A31 1.90182 0.00000 0.00002 0.00000 0.00001 1.90183 A32 1.91515 0.00001 0.00006 0.00001 0.00006 1.91521 A33 2.28576 0.00000 0.00001 0.00003 0.00004 2.28580 A34 1.65232 0.00000 0.00000 0.00000 0.00000 1.65232 A35 2.34506 -0.00001 -0.00002 -0.00003 -0.00005 2.34501 A36 1.65137 0.00001 0.00002 0.00002 0.00004 1.65141 A37 2.29424 -0.00001 -0.00004 -0.00002 -0.00006 2.29418 A38 2.33697 0.00000 0.00002 0.00000 0.00002 2.33700 D1 0.21925 0.00000 -0.00019 0.00036 0.00016 0.21941 D2 -1.94325 0.00001 -0.00008 0.00025 0.00017 -1.94308 D3 2.34885 0.00000 -0.00018 0.00027 0.00009 2.34894 D4 2.20017 0.00000 -0.00013 0.00015 0.00002 2.20019 D5 0.03767 0.00000 -0.00001 0.00004 0.00003 0.03770 D6 -1.95342 -0.00001 -0.00011 0.00006 -0.00005 -1.95347 D7 -2.07281 0.00000 -0.00011 0.00023 0.00012 -2.07268 D8 2.04788 0.00000 0.00001 0.00013 0.00013 2.04802 D9 0.05680 0.00000 -0.00010 0.00015 0.00005 0.05685 D10 -2.88442 0.00000 -0.00095 0.00012 -0.00083 -2.88525 D11 0.31537 -0.00001 -0.00112 0.00017 -0.00095 0.31442 D12 1.72597 0.00001 -0.00102 0.00027 -0.00075 1.72522 D13 -1.35742 0.00000 -0.00118 0.00032 -0.00087 -1.35829 D14 -0.58535 0.00000 -0.00097 0.00021 -0.00075 -0.58610 D15 2.61444 0.00000 -0.00113 0.00026 -0.00087 2.61357 D16 3.10804 0.00000 0.00012 0.00001 0.00013 3.10817 D17 -0.04274 0.00000 0.00001 -0.00004 -0.00003 -0.04278 D18 -1.14304 0.00000 0.00023 -0.00010 0.00013 -1.14290 D19 1.98937 0.00000 0.00012 -0.00015 -0.00003 1.98934 D20 1.14013 0.00000 0.00011 -0.00003 0.00007 1.14020 D21 -2.01066 0.00000 -0.00001 -0.00008 -0.00009 -2.01075 D22 -1.87746 0.00000 0.00082 -0.00053 0.00030 -1.87716 D23 1.31630 0.00000 0.00082 -0.00058 0.00023 1.31653 D24 -0.07200 0.00000 0.00078 -0.00045 0.00033 -0.07168 D25 3.12175 0.00000 0.00077 -0.00050 0.00026 3.12202 D26 2.24564 0.00000 0.00076 -0.00038 0.00038 2.24602 D27 -0.84379 0.00000 0.00075 -0.00044 0.00032 -0.84348 D28 -0.04311 0.00000 0.00001 -0.00004 -0.00003 -0.04315 D29 3.13252 0.00000 -0.00007 -0.00002 -0.00009 3.13243 D30 -2.14736 -0.00001 -0.00002 -0.00011 -0.00013 -2.14749 D31 1.02828 -0.00001 -0.00010 -0.00009 -0.00019 1.02809 D32 1.87459 -0.00001 0.00007 -0.00018 -0.00012 1.87447 D33 -1.23297 0.00000 -0.00001 -0.00016 -0.00018 -1.23314 D34 3.07830 0.00000 -0.00012 -0.00004 -0.00016 3.07814 D35 -0.11641 0.00000 -0.00011 0.00002 -0.00010 -0.11651 D36 3.11909 0.00000 -0.00029 0.00022 -0.00007 3.11902 D37 -1.08157 0.00000 -0.00032 0.00021 -0.00011 -1.08168 D38 1.02687 0.00000 -0.00031 0.00024 -0.00007 1.02680 D39 0.03434 0.00000 0.00007 -0.00021 -0.00014 0.03420 D40 3.12070 0.00000 0.00024 -0.00026 -0.00002 3.12068 D41 -3.02807 0.00000 0.00018 -0.00002 0.00016 -3.02791 D42 -0.96146 0.00000 0.00018 -0.00004 0.00014 -0.96132 D43 1.19389 0.00000 0.00022 -0.00003 0.00019 1.19408 D44 0.04466 0.00000 -0.00001 0.00005 0.00004 0.04470 D45 -3.13234 0.00000 0.00007 0.00002 0.00009 -3.13225 D46 -3.10664 0.00000 -0.00013 -0.00001 -0.00014 -3.10677 D47 -0.00045 0.00000 -0.00005 -0.00003 -0.00008 -0.00053 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002375 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-2.030628D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819738 -0.544263 0.536328 2 6 0 -0.346641 -1.222012 -0.296084 3 6 0 -1.371596 -0.316233 -0.954031 4 8 0 -2.563385 -0.362432 -0.331865 5 6 0 0.650991 0.936470 0.853872 6 8 0 1.737583 1.627603 1.288787 7 6 0 -3.555913 0.534934 -0.855901 8 1 0 -4.454015 0.356020 -0.263836 9 1 0 -3.217886 1.567809 -0.741551 10 1 0 -3.742299 0.329908 -1.913424 11 6 0 3.024985 1.018169 1.413902 12 1 0 3.656009 1.771071 1.889175 13 1 0 2.997111 0.124675 2.046773 14 1 0 3.447909 0.765292 0.435243 15 6 0 0.355072 -1.464964 1.668311 16 1 0 0.738993 -1.606087 2.674247 17 6 0 -0.660448 -1.987710 0.973550 18 1 0 -1.425690 -2.723090 1.198009 19 1 0 1.812763 -0.765423 0.132962 20 1 0 0.078702 -1.839854 -1.096933 21 8 0 -1.142683 0.322742 -1.957240 22 8 0 -0.408914 1.512095 0.794624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585147 0.000000 3 C 2.659909 1.517849 0.000000 4 O 3.497477 2.377838 1.345208 0.000000 5 C 1.523772 2.641346 2.988082 3.664059 0.000000 6 O 2.475002 3.869898 4.298340 5.008500 1.359227 7 C 4.716916 3.701309 2.346349 1.437008 4.558793 8 H 5.409551 4.400199 3.229489 2.023681 5.258068 9 H 4.732466 4.028101 2.646422 2.078953 4.232277 10 H 5.251442 4.068752 2.637834 2.090575 5.227508 11 C 2.841557 4.394351 5.168913 6.015284 2.440524 12 H 3.903255 5.454824 6.141455 6.940152 3.286114 13 H 2.733107 4.299211 5.318348 6.067480 2.754325 14 H 2.938101 4.345437 5.131025 6.164079 2.833250 15 C 1.531337 2.100065 3.343299 3.705897 2.552992 16 H 2.388449 3.185746 4.391208 4.635632 3.128275 17 C 2.113209 1.515499 2.648610 2.822553 3.207027 18 H 3.197977 2.376951 3.229112 3.034398 4.221778 19 H 1.094401 2.248461 3.394624 4.419178 2.183086 20 H 2.212517 1.097272 2.108366 3.122296 3.441094 21 O 3.289479 2.404036 1.211246 2.264884 3.390615 22 O 2.409338 2.944293 2.706905 3.069947 1.207581 6 7 8 9 10 6 O 0.000000 7 C 5.815042 0.000000 8 H 6.508721 1.090476 0.000000 9 H 5.355607 1.092781 1.795734 0.000000 10 H 6.478216 1.093221 1.796765 1.783450 0.000000 11 C 1.429849 6.978091 7.693419 6.627332 7.572380 12 H 2.015293 7.815069 8.509425 7.362912 8.442256 13 H 2.102320 7.178855 7.804596 6.963015 7.819523 14 H 2.096982 7.125563 7.943338 6.816283 7.576602 15 C 3.408717 5.066266 5.493314 5.269837 5.730519 16 H 3.656971 5.957527 6.280885 6.115405 6.699014 17 C 4.349761 4.253744 4.627672 4.703592 4.817031 18 H 5.379876 4.401263 4.559459 5.038420 4.936446 19 H 2.658600 5.611726 6.378683 5.613927 6.020479 20 H 4.524025 4.348350 5.105041 4.754572 4.469293 21 O 4.531587 2.661138 3.719361 2.708239 2.599996 22 O 2.205672 3.685469 4.338166 3.202072 4.454497 11 12 13 14 15 11 C 0.000000 12 H 1.091301 0.000000 13 H 1.095278 1.780338 0.000000 14 H 1.095712 1.780117 1.791825 0.000000 15 C 3.655012 4.627838 3.106534 4.007510 0.000000 16 H 3.701480 4.531062 2.913479 4.239671 1.085918 17 C 4.776153 5.796430 4.357949 4.974675 1.336876 18 H 5.818259 6.819007 5.328352 6.041737 2.230511 19 H 2.508284 3.593833 2.420253 2.260125 2.229690 20 H 4.811774 5.895146 4.717984 4.526136 2.804193 21 O 5.405337 6.318228 5.762746 5.195514 4.310891 22 O 3.524079 4.217666 3.885076 3.944864 3.195291 16 17 18 19 20 16 H 0.000000 17 C 2.235272 0.000000 18 H 2.848302 1.084786 0.000000 19 H 2.884064 2.883981 3.931204 0.000000 20 H 3.835678 2.203430 2.882717 2.382019 0.000000 21 O 5.358335 3.763013 4.394631 3.779909 2.628447 22 O 3.817555 3.513391 4.374167 3.249728 3.879603 21 22 21 O 0.000000 22 O 3.086378 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.012748 0.689117 -0.391196 2 6 0 0.487180 1.073296 -0.730773 3 6 0 1.541629 -0.013696 -0.628534 4 8 0 2.342494 0.154925 0.439065 5 6 0 -1.227683 -0.655929 0.291837 6 8 0 -2.488135 -1.163321 0.328069 7 6 0 3.311931 -0.886597 0.640098 8 1 0 3.884853 -0.587600 1.518448 9 1 0 2.802386 -1.836979 0.817039 10 1 0 3.963209 -0.981930 -0.232759 11 6 0 -3.593358 -0.495731 -0.286160 12 1 0 -4.475232 -1.068437 0.005806 13 1 0 -3.701963 0.533864 0.071293 14 1 0 -3.510785 -0.501263 -1.378741 15 6 0 -0.942552 1.863640 0.588885 16 1 0 -1.693991 2.285346 1.249733 17 6 0 0.340103 2.141440 0.334204 18 1 0 1.038512 2.881393 0.710308 19 1 0 -1.689266 0.829513 -1.239916 20 1 0 0.547729 1.467029 -1.753178 21 8 0 1.669542 -0.891065 -1.453748 22 8 0 -0.347960 -1.264811 0.851838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6629324 0.6532431 0.5594524 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.7137292158 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.17D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 0.000039 -0.000041 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.702926214 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0090 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 0.000006241 0.000004122 0.000005436 2 6 -0.000011170 -0.000002201 0.000003538 3 6 0.000004582 0.000000401 -0.000010205 4 8 -0.000000409 -0.000001422 0.000002826 5 6 0.000004220 -0.000000886 0.000000066 6 8 -0.000004044 0.000006573 -0.000001018 7 6 -0.000000494 -0.000000300 -0.000001700 8 1 -0.000000259 0.000000738 -0.000000376 9 1 -0.000000050 0.000000439 -0.000000312 10 1 0.000000581 0.000000008 0.000000009 11 6 0.000002499 -0.000004124 -0.000003355 12 1 -0.000001078 0.000000552 -0.000000056 13 1 -0.000001828 -0.000001257 0.000001311 14 1 -0.000000445 0.000001036 0.000001246 15 6 -0.000000068 -0.000000651 -0.000006709 16 1 -0.000002529 -0.000001020 0.000000346 17 6 0.000001918 0.000001818 0.000002381 18 1 -0.000000994 -0.000000378 -0.000000515 19 1 0.000000806 -0.000001889 -0.000000170 20 1 0.000002494 0.000000006 0.000001224 21 8 -0.000002562 -0.000002476 0.000005773 22 8 0.000002587 0.000000908 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011170 RMS 0.000003077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008984 RMS 0.000001946 Search for a local minimum. Step number 59 out of a maximum of 117 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 47 49 48 50 51 52 53 54 55 56 57 58 59 DE= -2.75D-08 DEPred=-2.03D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.34D-03 DXMaxT set to 3.83D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 0 ITU= -1 -1 0 -1 1 -1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 -1 1 1 1 1 1 -1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00053 0.00260 0.00320 0.00409 0.01062 Eigenvalues --- 0.01114 0.01289 0.01848 0.02132 0.03384 Eigenvalues --- 0.03646 0.04363 0.04869 0.05626 0.06408 Eigenvalues --- 0.06878 0.07700 0.09185 0.09998 0.10239 Eigenvalues --- 0.10492 0.10648 0.12106 0.13938 0.15587 Eigenvalues --- 0.15865 0.16051 0.16205 0.16526 0.16754 Eigenvalues --- 0.17322 0.20932 0.22366 0.23031 0.24707 Eigenvalues --- 0.26627 0.27559 0.28141 0.29135 0.30314 Eigenvalues --- 0.31602 0.31920 0.32417 0.32794 0.33793 Eigenvalues --- 0.34107 0.34176 0.34272 0.34425 0.35015 Eigenvalues --- 0.37554 0.38065 0.39215 0.40495 0.43195 Eigenvalues --- 0.49588 0.51186 0.58813 1.00053 1.02768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-8.41069471D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.98975 0.04290 -0.04903 0.00714 0.00923 Iteration 1 RMS(Cart)= 0.00021951 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99549 0.00001 0.00001 0.00003 0.00004 2.99553 R2 2.87951 0.00000 -0.00001 0.00001 0.00000 2.87952 R3 2.89381 0.00000 0.00000 0.00000 0.00000 2.89381 R4 2.06812 0.00000 0.00001 0.00000 0.00001 2.06813 R5 2.86832 0.00000 0.00001 -0.00001 0.00000 2.86832 R6 2.86388 0.00000 -0.00001 -0.00001 -0.00001 2.86387 R7 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 R8 2.54208 0.00000 0.00000 0.00001 0.00001 2.54208 R9 2.28892 -0.00001 0.00000 0.00000 -0.00001 2.28892 R10 2.71555 0.00000 0.00000 0.00000 0.00000 2.71556 R11 2.56857 0.00000 0.00001 -0.00001 0.00000 2.56857 R12 2.28200 0.00000 -0.00001 0.00000 0.00000 2.28199 R13 2.70202 0.00000 0.00001 0.00000 0.00001 2.70203 R14 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R15 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R16 2.06589 0.00000 0.00000 0.00000 0.00000 2.06588 R17 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R18 2.06978 0.00000 0.00000 0.00000 0.00000 2.06978 R19 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 R20 2.05209 0.00000 0.00000 0.00000 0.00000 2.05208 R21 2.52633 0.00000 0.00000 0.00000 -0.00001 2.52632 R22 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 A1 2.03022 0.00000 0.00005 -0.00003 0.00003 2.03025 A2 1.47851 0.00000 0.00000 -0.00001 -0.00001 1.47849 A3 1.96894 0.00000 -0.00002 -0.00001 -0.00002 1.96892 A4 1.97861 0.00000 0.00002 0.00005 0.00007 1.97868 A5 1.95376 0.00000 -0.00003 0.00000 -0.00003 1.95373 A6 2.01118 0.00000 -0.00002 -0.00001 -0.00003 2.01115 A7 2.05936 0.00000 0.00002 0.00001 0.00003 2.05939 A8 1.49918 0.00000 0.00000 0.00000 0.00000 1.49918 A9 1.91643 0.00000 0.00000 -0.00002 -0.00002 1.91641 A10 2.12331 0.00000 -0.00003 0.00000 -0.00003 2.12328 A11 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A12 1.99021 0.00000 0.00002 0.00000 0.00002 1.99023 A13 1.95765 0.00000 -0.00001 -0.00001 -0.00002 1.95763 A14 2.14863 0.00000 0.00001 0.00001 0.00002 2.14865 A15 2.17562 0.00000 0.00000 0.00000 0.00000 2.17562 A16 2.00624 0.00000 0.00000 0.00000 -0.00001 2.00623 A17 2.06265 0.00000 -0.00003 0.00003 -0.00001 2.06265 A18 2.15339 0.00000 0.00004 -0.00003 0.00002 2.15340 A19 2.06574 0.00000 -0.00001 0.00000 -0.00001 2.06572 A20 2.13064 -0.00001 -0.00001 -0.00003 -0.00005 2.13059 A21 1.84252 0.00000 0.00000 0.00000 0.00000 1.84252 A22 1.91604 0.00000 -0.00001 0.00000 -0.00001 1.91603 A23 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A24 1.93159 0.00000 0.00000 0.00000 -0.00001 1.93159 A25 1.93267 0.00000 0.00000 0.00000 0.00001 1.93268 A26 1.90840 0.00000 0.00001 0.00000 0.00000 1.90840 A27 1.83867 0.00000 -0.00001 0.00000 -0.00001 1.83865 A28 1.95557 0.00000 0.00001 -0.00001 -0.00001 1.95556 A29 1.94737 0.00000 -0.00001 0.00000 -0.00001 1.94736 A30 1.90274 0.00000 0.00000 0.00000 0.00001 1.90274 A31 1.90183 0.00000 0.00000 0.00000 0.00001 1.90184 A32 1.91521 0.00000 0.00001 0.00001 0.00002 1.91523 A33 2.28580 0.00000 0.00001 0.00001 0.00002 2.28582 A34 1.65232 0.00000 0.00000 0.00001 0.00001 1.65233 A35 2.34501 0.00000 -0.00001 -0.00002 -0.00003 2.34499 A36 1.65141 0.00000 0.00000 0.00000 0.00000 1.65141 A37 2.29418 0.00000 -0.00001 -0.00001 -0.00001 2.29417 A38 2.33700 0.00000 0.00000 0.00000 0.00001 2.33700 D1 0.21941 0.00000 -0.00007 -0.00004 -0.00011 0.21930 D2 -1.94308 0.00000 -0.00004 -0.00005 -0.00009 -1.94316 D3 2.34894 0.00000 -0.00006 -0.00004 -0.00010 2.34883 D4 2.20019 0.00000 -0.00004 0.00000 -0.00004 2.20015 D5 0.03770 0.00000 -0.00001 0.00000 -0.00001 0.03769 D6 -1.95347 0.00000 -0.00003 0.00000 -0.00003 -1.95350 D7 -2.07268 0.00000 -0.00006 -0.00001 -0.00008 -2.07276 D8 2.04802 0.00000 -0.00003 -0.00002 -0.00005 2.04796 D9 0.05685 0.00000 -0.00005 -0.00002 -0.00007 0.05678 D10 -2.88525 0.00000 -0.00027 0.00014 -0.00013 -2.88538 D11 0.31442 0.00000 -0.00029 0.00011 -0.00018 0.31424 D12 1.72522 0.00000 -0.00030 0.00014 -0.00016 1.72506 D13 -1.35829 0.00000 -0.00032 0.00011 -0.00021 -1.35850 D14 -0.58610 0.00000 -0.00027 0.00011 -0.00016 -0.58626 D15 2.61357 0.00000 -0.00029 0.00008 -0.00021 2.61336 D16 3.10817 0.00000 0.00003 -0.00002 0.00002 3.10818 D17 -0.04278 0.00000 0.00002 0.00000 0.00002 -0.04276 D18 -1.14290 0.00000 0.00009 -0.00005 0.00005 -1.14286 D19 1.98934 0.00000 0.00007 -0.00003 0.00005 1.98938 D20 1.14020 0.00000 0.00005 -0.00001 0.00005 1.14025 D21 -2.01075 0.00000 0.00004 0.00001 0.00005 -2.01070 D22 -1.87716 0.00000 0.00027 -0.00005 0.00022 -1.87694 D23 1.31653 0.00000 0.00026 -0.00005 0.00021 1.31674 D24 -0.07168 0.00000 0.00026 -0.00004 0.00022 -0.07146 D25 3.12202 0.00000 0.00025 -0.00004 0.00021 3.12223 D26 2.24602 0.00000 0.00026 -0.00004 0.00022 2.24624 D27 -0.84348 0.00000 0.00025 -0.00004 0.00021 -0.84327 D28 -0.04315 0.00000 0.00002 0.00000 0.00002 -0.04313 D29 3.13243 0.00000 0.00001 0.00002 0.00003 3.13246 D30 -2.14749 0.00000 0.00001 -0.00002 -0.00001 -2.14750 D31 1.02809 0.00000 0.00000 0.00000 0.00000 1.02809 D32 1.87447 0.00000 0.00002 -0.00002 0.00000 1.87446 D33 -1.23314 0.00000 0.00002 -0.00001 0.00001 -1.23314 D34 3.07814 0.00000 -0.00003 0.00003 0.00000 3.07814 D35 -0.11651 0.00000 -0.00002 0.00003 0.00001 -0.11650 D36 3.11902 0.00000 -0.00010 -0.00002 -0.00012 3.11890 D37 -1.08168 0.00000 -0.00011 -0.00002 -0.00013 -1.08181 D38 1.02680 0.00000 -0.00010 -0.00003 -0.00013 1.02667 D39 0.03420 0.00000 -0.00002 -0.00011 -0.00013 0.03407 D40 3.12068 0.00000 0.00001 -0.00009 -0.00008 3.12060 D41 -3.02791 0.00000 0.00011 0.00012 0.00023 -3.02768 D42 -0.96132 0.00000 0.00011 0.00012 0.00023 -0.96109 D43 1.19408 0.00000 0.00011 0.00012 0.00024 1.19432 D44 0.04470 0.00000 -0.00002 0.00000 -0.00002 0.04468 D45 -3.13225 0.00000 -0.00001 -0.00002 -0.00003 -3.13227 D46 -3.10677 0.00000 -0.00004 0.00002 -0.00001 -3.10679 D47 -0.00053 0.00000 -0.00003 0.00001 -0.00003 -0.00056 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000884 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.677688D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5851 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5238 -DE/DX = 0.0 ! ! R3 R(1,15) 1.5313 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5178 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5155 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3452 -DE/DX = 0.0 ! ! R9 R(3,21) 1.2112 -DE/DX = 0.0 ! ! R10 R(4,7) 1.437 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3592 -DE/DX = 0.0 ! ! R12 R(5,22) 1.2076 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4298 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0928 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0932 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0913 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0953 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0957 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0859 -DE/DX = 0.0 ! ! R21 R(15,17) 1.3369 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,5) 116.3231 -DE/DX = 0.0 ! ! A2 A(2,1,15) 84.7122 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.8118 -DE/DX = 0.0 ! ! A4 A(5,1,15) 113.3663 -DE/DX = 0.0 ! ! A5 A(5,1,19) 111.942 -DE/DX = 0.0 ! ! A6 A(15,1,19) 115.2319 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9926 -DE/DX = 0.0 ! ! A8 A(1,2,17) 85.8969 -DE/DX = 0.0 ! ! A9 A(1,2,20) 109.8031 -DE/DX = 0.0 ! ! A10 A(3,2,17) 121.6568 -DE/DX = 0.0 ! ! A11 A(3,2,20) 106.3438 -DE/DX = 0.0 ! ! A12 A(17,2,20) 114.0306 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1651 -DE/DX = 0.0 ! ! A14 A(2,3,21) 123.1075 -DE/DX = 0.0 ! ! A15 A(4,3,21) 124.6541 -DE/DX = 0.0 ! ! A16 A(3,4,7) 114.9489 -DE/DX = 0.0 ! ! A17 A(1,5,6) 118.1813 -DE/DX = 0.0 ! ! A18 A(1,5,22) 123.3799 -DE/DX = 0.0 ! ! A19 A(6,5,22) 118.3579 -DE/DX = 0.0 ! ! A20 A(5,6,11) 122.0766 -DE/DX = 0.0 ! ! A21 A(4,7,8) 105.5686 -DE/DX = 0.0 ! ! A22 A(4,7,9) 109.781 -DE/DX = 0.0 ! ! A23 A(4,7,10) 110.6959 -DE/DX = 0.0 ! ! A24 A(8,7,9) 110.6721 -DE/DX = 0.0 ! ! A25 A(8,7,10) 110.7339 -DE/DX = 0.0 ! ! A26 A(9,7,10) 109.3431 -DE/DX = 0.0 ! ! A27 A(6,11,12) 105.3477 -DE/DX = 0.0 ! ! A28 A(6,11,13) 112.0457 -DE/DX = 0.0 ! ! A29 A(6,11,14) 111.5763 -DE/DX = 0.0 ! ! A30 A(12,11,13) 109.0188 -DE/DX = 0.0 ! ! A31 A(12,11,14) 108.967 -DE/DX = 0.0 ! ! A32 A(13,11,14) 109.7334 -DE/DX = 0.0 ! ! A33 A(1,15,16) 130.967 -DE/DX = 0.0 ! ! A34 A(1,15,17) 94.671 -DE/DX = 0.0 ! ! A35 A(16,15,17) 134.3594 -DE/DX = 0.0 ! ! A36 A(2,17,15) 94.6188 -DE/DX = 0.0 ! ! A37 A(2,17,18) 131.4468 -DE/DX = 0.0 ! ! A38 A(15,17,18) 133.9001 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 12.5712 -DE/DX = 0.0 ! ! D2 D(5,1,2,17) -111.33 -DE/DX = 0.0 ! ! D3 D(5,1,2,20) 134.5843 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 126.0615 -DE/DX = 0.0 ! ! D5 D(15,1,2,17) 2.1602 -DE/DX = 0.0 ! ! D6 D(15,1,2,20) -111.9255 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -118.756 -DE/DX = 0.0 ! ! D8 D(19,1,2,17) 117.3427 -DE/DX = 0.0 ! ! D9 D(19,1,2,20) 3.2571 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -165.3128 -DE/DX = 0.0 ! ! D11 D(2,1,5,22) 18.0149 -DE/DX = 0.0 ! ! D12 D(15,1,5,6) 98.8479 -DE/DX = 0.0 ! ! D13 D(15,1,5,22) -77.8244 -DE/DX = 0.0 ! ! D14 D(19,1,5,6) -33.5812 -DE/DX = 0.0 ! ! D15 D(19,1,5,22) 149.7465 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) 178.085 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) -2.4509 -DE/DX = 0.0 ! ! D18 D(5,1,15,16) -65.4836 -DE/DX = 0.0 ! ! D19 D(5,1,15,17) 113.9805 -DE/DX = 0.0 ! ! D20 D(19,1,15,16) 65.3285 -DE/DX = 0.0 ! ! D21 D(19,1,15,17) -115.2074 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -107.5533 -DE/DX = 0.0 ! ! D23 D(1,2,3,21) 75.4318 -DE/DX = 0.0 ! ! D24 D(17,2,3,4) -4.1067 -DE/DX = 0.0 ! ! D25 D(17,2,3,21) 178.8783 -DE/DX = 0.0 ! ! D26 D(20,2,3,4) 128.6873 -DE/DX = 0.0 ! ! D27 D(20,2,3,21) -48.3276 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -2.4721 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 179.4749 -DE/DX = 0.0 ! ! D30 D(3,2,17,15) -123.042 -DE/DX = 0.0 ! ! D31 D(3,2,17,18) 58.905 -DE/DX = 0.0 ! ! D32 D(20,2,17,15) 107.3991 -DE/DX = 0.0 ! ! D33 D(20,2,17,18) -70.6539 -DE/DX = 0.0 ! ! D34 D(2,3,4,7) 176.3644 -DE/DX = 0.0 ! ! D35 D(21,3,4,7) -6.6753 -DE/DX = 0.0 ! ! D36 D(3,4,7,8) 178.7068 -DE/DX = 0.0 ! ! D37 D(3,4,7,9) -61.9758 -DE/DX = 0.0 ! ! D38 D(3,4,7,10) 58.8311 -DE/DX = 0.0 ! ! D39 D(1,5,6,11) 1.9596 -DE/DX = 0.0 ! ! D40 D(22,5,6,11) 178.802 -DE/DX = 0.0 ! ! D41 D(5,6,11,12) -173.4866 -DE/DX = 0.0 ! ! D42 D(5,6,11,13) -55.0795 -DE/DX = 0.0 ! ! D43 D(5,6,11,14) 68.4157 -DE/DX = 0.0 ! ! D44 D(1,15,17,2) 2.561 -DE/DX = 0.0 ! ! D45 D(1,15,17,18) -179.4644 -DE/DX = 0.0 ! ! D46 D(16,15,17,2) -178.005 -DE/DX = 0.0 ! ! D47 D(16,15,17,18) -0.0304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819738 -0.544263 0.536328 2 6 0 -0.346641 -1.222012 -0.296084 3 6 0 -1.371596 -0.316233 -0.954031 4 8 0 -2.563385 -0.362432 -0.331865 5 6 0 0.650991 0.936470 0.853872 6 8 0 1.737583 1.627603 1.288787 7 6 0 -3.555913 0.534934 -0.855901 8 1 0 -4.454015 0.356020 -0.263836 9 1 0 -3.217886 1.567809 -0.741551 10 1 0 -3.742299 0.329908 -1.913424 11 6 0 3.024985 1.018169 1.413902 12 1 0 3.656009 1.771071 1.889175 13 1 0 2.997111 0.124675 2.046773 14 1 0 3.447909 0.765292 0.435243 15 6 0 0.355072 -1.464964 1.668311 16 1 0 0.738993 -1.606087 2.674247 17 6 0 -0.660448 -1.987710 0.973550 18 1 0 -1.425690 -2.723090 1.198009 19 1 0 1.812763 -0.765423 0.132962 20 1 0 0.078702 -1.839854 -1.096933 21 8 0 -1.142683 0.322742 -1.957240 22 8 0 -0.408914 1.512095 0.794624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585147 0.000000 3 C 2.659909 1.517849 0.000000 4 O 3.497477 2.377838 1.345208 0.000000 5 C 1.523772 2.641346 2.988082 3.664059 0.000000 6 O 2.475002 3.869898 4.298340 5.008500 1.359227 7 C 4.716916 3.701309 2.346349 1.437008 4.558793 8 H 5.409551 4.400199 3.229489 2.023681 5.258068 9 H 4.732466 4.028101 2.646422 2.078953 4.232277 10 H 5.251442 4.068752 2.637834 2.090575 5.227508 11 C 2.841557 4.394351 5.168913 6.015284 2.440524 12 H 3.903255 5.454824 6.141455 6.940152 3.286114 13 H 2.733107 4.299211 5.318348 6.067480 2.754325 14 H 2.938101 4.345437 5.131025 6.164079 2.833250 15 C 1.531337 2.100065 3.343299 3.705897 2.552992 16 H 2.388449 3.185746 4.391208 4.635632 3.128275 17 C 2.113209 1.515499 2.648610 2.822553 3.207027 18 H 3.197977 2.376951 3.229112 3.034398 4.221778 19 H 1.094401 2.248461 3.394624 4.419178 2.183086 20 H 2.212517 1.097272 2.108366 3.122296 3.441094 21 O 3.289479 2.404036 1.211246 2.264884 3.390615 22 O 2.409338 2.944293 2.706905 3.069947 1.207581 6 7 8 9 10 6 O 0.000000 7 C 5.815042 0.000000 8 H 6.508721 1.090476 0.000000 9 H 5.355607 1.092781 1.795734 0.000000 10 H 6.478216 1.093221 1.796765 1.783450 0.000000 11 C 1.429849 6.978091 7.693419 6.627332 7.572380 12 H 2.015293 7.815069 8.509425 7.362912 8.442256 13 H 2.102320 7.178855 7.804596 6.963015 7.819523 14 H 2.096982 7.125563 7.943338 6.816283 7.576602 15 C 3.408717 5.066266 5.493314 5.269837 5.730519 16 H 3.656971 5.957527 6.280885 6.115405 6.699014 17 C 4.349761 4.253744 4.627672 4.703592 4.817031 18 H 5.379876 4.401263 4.559459 5.038420 4.936446 19 H 2.658600 5.611726 6.378683 5.613927 6.020479 20 H 4.524025 4.348350 5.105041 4.754572 4.469293 21 O 4.531587 2.661138 3.719361 2.708239 2.599996 22 O 2.205672 3.685469 4.338166 3.202072 4.454497 11 12 13 14 15 11 C 0.000000 12 H 1.091301 0.000000 13 H 1.095278 1.780338 0.000000 14 H 1.095712 1.780117 1.791825 0.000000 15 C 3.655012 4.627838 3.106534 4.007510 0.000000 16 H 3.701480 4.531062 2.913479 4.239671 1.085918 17 C 4.776153 5.796430 4.357949 4.974675 1.336876 18 H 5.818259 6.819007 5.328352 6.041737 2.230511 19 H 2.508284 3.593833 2.420253 2.260125 2.229690 20 H 4.811774 5.895146 4.717984 4.526136 2.804193 21 O 5.405337 6.318228 5.762746 5.195514 4.310891 22 O 3.524079 4.217666 3.885076 3.944864 3.195291 16 17 18 19 20 16 H 0.000000 17 C 2.235272 0.000000 18 H 2.848302 1.084786 0.000000 19 H 2.884064 2.883981 3.931204 0.000000 20 H 3.835678 2.203430 2.882717 2.382019 0.000000 21 O 5.358335 3.763013 4.394631 3.779909 2.628447 22 O 3.817555 3.513391 4.374167 3.249728 3.879603 21 22 21 O 0.000000 22 O 3.086378 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.012748 0.689117 -0.391196 2 6 0 0.487180 1.073296 -0.730773 3 6 0 1.541629 -0.013696 -0.628534 4 8 0 2.342494 0.154925 0.439065 5 6 0 -1.227683 -0.655929 0.291837 6 8 0 -2.488135 -1.163321 0.328069 7 6 0 3.311931 -0.886597 0.640098 8 1 0 3.884853 -0.587600 1.518448 9 1 0 2.802386 -1.836979 0.817039 10 1 0 3.963209 -0.981930 -0.232759 11 6 0 -3.593358 -0.495731 -0.286160 12 1 0 -4.475232 -1.068437 0.005806 13 1 0 -3.701963 0.533864 0.071293 14 1 0 -3.510785 -0.501263 -1.378741 15 6 0 -0.942552 1.863640 0.588885 16 1 0 -1.693991 2.285346 1.249733 17 6 0 0.340103 2.141440 0.334204 18 1 0 1.038512 2.881393 0.710308 19 1 0 -1.689266 0.829513 -1.239916 20 1 0 0.547729 1.467029 -1.753178 21 8 0 1.669542 -0.891065 -1.453748 22 8 0 -0.347960 -1.264811 0.851838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6629324 0.6532431 0.5594524 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19388 -19.18364 -19.13319 -19.12290 -10.31921 Alpha occ. eigenvalues -- -10.30653 -10.25663 -10.22935 -10.22702 -10.21806 Alpha occ. eigenvalues -- -10.21027 -10.20631 -1.09927 -1.09161 -1.01835 Alpha occ. eigenvalues -- -1.00319 -0.88359 -0.73928 -0.73438 -0.70382 Alpha occ. eigenvalues -- -0.67747 -0.58064 -0.56956 -0.54591 -0.53017 Alpha occ. eigenvalues -- -0.51501 -0.48842 -0.47639 -0.46729 -0.46433 Alpha occ. eigenvalues -- -0.45053 -0.42524 -0.42047 -0.40537 -0.39442 Alpha occ. eigenvalues -- -0.38255 -0.35976 -0.34939 -0.34081 -0.33594 Alpha occ. eigenvalues -- -0.29988 -0.28877 -0.28707 -0.26581 -0.25158 Alpha virt. eigenvalues -- -0.01118 0.00929 0.02484 0.07974 0.09884 Alpha virt. eigenvalues -- 0.11726 0.12254 0.12655 0.13454 0.14352 Alpha virt. eigenvalues -- 0.14517 0.16270 0.16726 0.17839 0.18225 Alpha virt. eigenvalues -- 0.19519 0.20309 0.21434 0.28448 0.28880 Alpha virt. eigenvalues -- 0.31334 0.34641 0.38055 0.39090 0.46434 Alpha virt. eigenvalues -- 0.47247 0.49295 0.50794 0.52096 0.53374 Alpha virt. eigenvalues -- 0.53833 0.54586 0.55523 0.57575 0.58287 Alpha virt. eigenvalues -- 0.59204 0.59612 0.62252 0.64817 0.66087 Alpha virt. eigenvalues -- 0.67399 0.69384 0.71285 0.72698 0.74274 Alpha virt. eigenvalues -- 0.77265 0.78650 0.79679 0.83113 0.84109 Alpha virt. eigenvalues -- 0.84786 0.85208 0.85478 0.86466 0.87527 Alpha virt. eigenvalues -- 0.88615 0.89036 0.90381 0.93704 0.94948 Alpha virt. eigenvalues -- 0.95381 0.98395 0.98824 0.99067 1.00730 Alpha virt. eigenvalues -- 1.03551 1.06005 1.09328 1.10292 1.12474 Alpha virt. eigenvalues -- 1.13898 1.17416 1.21513 1.27927 1.29066 Alpha virt. eigenvalues -- 1.33412 1.35858 1.38102 1.40735 1.41439 Alpha virt. eigenvalues -- 1.46175 1.47848 1.48813 1.51832 1.52934 Alpha virt. eigenvalues -- 1.60078 1.60912 1.64014 1.65317 1.67427 Alpha virt. eigenvalues -- 1.69051 1.72389 1.74108 1.77747 1.81022 Alpha virt. eigenvalues -- 1.81862 1.82884 1.86453 1.87864 1.93127 Alpha virt. eigenvalues -- 1.95773 1.96979 1.99104 2.01076 2.02388 Alpha virt. eigenvalues -- 2.03920 2.04352 2.06879 2.08364 2.11289 Alpha virt. eigenvalues -- 2.11986 2.12779 2.14938 2.18035 2.19765 Alpha virt. eigenvalues -- 2.23216 2.25185 2.26562 2.30325 2.32237 Alpha virt. eigenvalues -- 2.35349 2.37512 2.40941 2.44385 2.45924 Alpha virt. eigenvalues -- 2.53376 2.56727 2.57555 2.62129 2.63807 Alpha virt. eigenvalues -- 2.66162 2.68903 2.70573 2.76345 2.79178 Alpha virt. eigenvalues -- 2.86160 2.90584 2.93621 2.98492 3.04537 Alpha virt. eigenvalues -- 3.06979 3.16211 3.16586 3.97963 4.01417 Alpha virt. eigenvalues -- 4.08282 4.20386 4.22547 4.27649 4.29555 Alpha virt. eigenvalues -- 4.32675 4.40367 4.51407 4.59573 4.83007 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19388 -19.18364 -19.13319 -19.12290 -10.31921 1 1 C 1S 0.00006 -0.00001 0.00001 -0.00002 0.00109 2 2S 0.00033 -0.00004 0.00012 -0.00012 -0.00010 3 2PX 0.00007 -0.00005 -0.00005 0.00002 -0.00005 4 2PY 0.00004 -0.00004 -0.00004 0.00002 0.00009 5 2PZ 0.00003 -0.00001 0.00002 -0.00002 -0.00008 6 3S -0.00231 -0.00014 -0.00137 0.00084 0.00374 7 3PX -0.00106 0.00012 0.00096 0.00040 -0.00093 8 3PY 0.00024 -0.00011 0.00083 -0.00018 -0.00391 9 3PZ -0.00080 -0.00015 -0.00022 0.00038 0.00023 10 4XX 0.00003 -0.00003 -0.00001 0.00002 -0.00014 11 4YY 0.00000 -0.00002 -0.00001 0.00001 -0.00042 12 4ZZ 0.00007 -0.00001 -0.00001 -0.00005 -0.00021 13 4XY 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 14 4XZ 0.00000 -0.00001 -0.00003 0.00001 0.00002 15 4YZ 0.00003 -0.00001 0.00003 0.00000 0.00007 16 2 C 1S -0.00001 -0.00002 -0.00002 0.00005 -0.00006 17 2S -0.00008 -0.00005 -0.00013 0.00025 -0.00010 18 2PX -0.00006 0.00004 0.00005 -0.00001 0.00008 19 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00010 20 2PZ 0.00005 -0.00002 -0.00002 0.00006 -0.00012 21 3S 0.00130 0.00156 0.00046 -0.00197 0.00050 22 3PX -0.00013 0.00022 0.00025 -0.00025 -0.00136 23 3PY -0.00024 0.00072 -0.00033 0.00009 0.00166 24 3PZ 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0.00353 42 4ZZ 0.01050 43 4XY 0.02382 44 4XZ 0.02814 45 4YZ 0.02240 46 4 O 1S 1.99225 47 2S 0.90079 48 2PX 0.93482 49 2PY 0.99688 50 2PZ 0.98958 51 3S 0.98689 52 3PX 0.50409 53 3PY 0.58267 54 3PZ 0.54589 55 4XX 0.00156 56 4YY -0.00472 57 4ZZ -0.00155 58 4XY 0.00681 59 4XZ 0.00659 60 4YZ 0.00465 61 5 C 1S 1.99213 62 2S 0.73008 63 2PX 0.66212 64 2PY 0.68471 65 2PZ 0.58270 66 3S 0.27579 67 3PX -0.00171 68 3PY 0.14682 69 3PZ 0.21552 70 4XX 0.02039 71 4YY 0.00198 72 4ZZ -0.01664 73 4XY 0.03059 74 4XZ 0.02422 75 4YZ 0.01382 76 6 O 1S 1.99223 77 2S 0.89931 78 2PX 0.83438 79 2PY 1.03539 80 2PZ 1.05303 81 3S 0.98771 82 3PX 0.37688 83 3PY 0.60811 84 3PZ 0.64054 85 4XX 0.01414 86 4YY -0.01013 87 4ZZ -0.01094 88 4XY 0.00916 89 4XZ 0.00555 90 4YZ 0.00397 91 7 C 1S 1.99180 92 2S 0.69187 93 2PX 0.65898 94 2PY 0.65815 95 2PZ 0.75539 96 3S 0.58082 97 3PX 0.25903 98 3PY 0.24544 99 3PZ 0.33001 100 4XX 0.00091 101 4YY 0.00629 102 4ZZ 0.00595 103 4XY 0.01694 104 4XZ 0.01435 105 4YZ 0.00560 106 8 H 1S 0.53293 107 2S 0.30758 108 9 H 1S 0.52711 109 2S 0.28732 110 10 H 1S 0.52933 111 2S 0.30414 112 11 C 1S 1.99181 113 2S 0.68860 114 2PX 0.62988 115 2PY 0.72143 116 2PZ 0.72144 117 3S 0.58606 118 3PX 0.23173 119 3PY 0.30168 120 3PZ 0.30437 121 4XX 0.00582 122 4YY 0.00722 123 4ZZ 0.00921 124 4XY 0.01373 125 4XZ 0.00970 126 4YZ 0.00584 127 12 H 1S 0.52963 128 2S 0.28659 129 13 H 1S 0.53264 130 2S 0.30815 131 14 H 1S 0.53176 132 2S 0.30278 133 15 C 1S 1.99202 134 2S 0.71077 135 2PX 0.75674 136 2PY 0.64185 137 2PZ 0.64083 138 3S 0.54380 139 3PX 0.22113 140 3PY 0.28432 141 3PZ 0.29868 142 4XX 0.00590 143 4YY -0.01008 144 4ZZ -0.00801 145 4XY 0.00900 146 4XZ 0.01152 147 4YZ 0.00618 148 16 H 1S 0.52758 149 2S 0.33106 150 17 C 1S 1.99198 151 2S 0.71572 152 2PX 0.75282 153 2PY 0.65843 154 2PZ 0.62872 155 3S 0.53708 156 3PX 0.19037 157 3PY 0.28044 158 3PZ 0.28881 159 4XX 0.00387 160 4YY -0.00298 161 4ZZ -0.01246 162 4XY 0.01221 163 4XZ 0.00818 164 4YZ 0.00630 165 18 H 1S 0.52775 166 2S 0.32677 167 19 H 1S 0.53172 168 2S 0.31156 169 20 H 1S 0.52669 170 2S 0.30032 171 21 O 1S 1.99246 172 2S 0.90048 173 2PX 1.00215 174 2PY 0.92749 175 2PZ 0.94821 176 3S 1.05116 177 3PX 0.63320 178 3PY 0.49894 179 3PZ 0.54269 180 4XX -0.01327 181 4YY -0.00550 182 4ZZ -0.00669 183 4XY 0.00456 184 4XZ 0.00415 185 4YZ 0.00842 186 22 O 1S 1.99242 187 2S 0.90504 188 2PX 0.99456 189 2PY 0.99881 190 2PZ 0.88380 191 3S 1.04313 192 3PX 0.52808 193 3PY 0.57012 194 3PZ 0.53352 195 4XX -0.00672 196 4YY -0.00969 197 4ZZ -0.00752 198 4XY 0.00717 199 4XZ 0.00698 200 4YZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.392710 0.260661 -0.025144 0.001828 0.293682 -0.090890 2 C 0.260661 5.297725 0.341345 -0.100470 -0.022667 0.002068 3 C -0.025144 0.341345 4.304406 0.276622 0.005994 -0.000050 4 O 0.001828 -0.100470 0.276622 8.220793 -0.000899 -0.000002 5 C 0.293682 -0.022667 0.005994 -0.000899 4.333192 0.257560 6 O -0.090890 0.002068 -0.000050 -0.000002 0.257560 8.233635 7 C -0.000151 0.008870 -0.023282 0.211067 -0.000037 0.000000 8 H 0.000002 -0.000044 0.004833 -0.032488 -0.000002 0.000000 9 H 0.000020 -0.000225 -0.003849 -0.031381 0.000062 0.000001 10 H -0.000003 -0.000183 -0.005688 -0.031525 -0.000002 0.000000 11 C 0.003966 0.000257 0.000000 0.000000 -0.023418 0.209600 12 H -0.000004 -0.000005 0.000000 0.000000 0.002520 -0.031916 13 H 0.002219 -0.000034 0.000000 0.000000 -0.008192 -0.030197 14 H -0.000464 -0.000040 0.000010 0.000000 -0.003918 -0.032041 15 C 0.336949 -0.084549 -0.002145 -0.000173 -0.025737 0.000337 16 H -0.050947 0.013254 -0.000163 -0.000003 -0.000252 -0.000005 17 C -0.095110 0.313482 -0.028042 0.010847 -0.005632 0.000226 18 H 0.013629 -0.044739 -0.000472 0.000790 0.000017 0.000003 19 H 0.329061 -0.022891 -0.000201 -0.000037 -0.030526 -0.000925 20 H -0.017591 0.340845 -0.033148 0.002097 0.001152 -0.000013 21 O -0.000913 -0.064950 0.516520 -0.077905 0.001706 -0.000005 22 O -0.090093 -0.003546 0.016064 -0.001971 0.587918 -0.078064 7 8 9 10 11 12 1 C -0.000151 0.000002 0.000020 -0.000003 0.003966 -0.000004 2 C 0.008870 -0.000044 -0.000225 -0.000183 0.000257 -0.000005 3 C -0.023282 0.004833 -0.003849 -0.005688 0.000000 0.000000 4 O 0.211067 -0.032488 -0.031381 -0.031525 0.000000 0.000000 5 C -0.000037 -0.000002 0.000062 -0.000002 -0.023418 0.002520 6 O 0.000000 0.000000 0.000001 0.000000 0.209600 -0.031916 7 C 4.898653 0.376317 0.376188 0.370335 0.000000 0.000000 8 H 0.376317 0.553898 -0.030267 -0.032395 0.000000 0.000000 9 H 0.376188 -0.030267 0.533905 -0.036028 0.000000 0.000000 10 H 0.370335 -0.032395 -0.036028 0.561340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.914295 0.386339 12 H 0.000000 0.000000 0.000000 0.000000 0.386339 0.521248 13 H 0.000000 0.000000 0.000000 0.000000 0.364797 -0.030783 14 H 0.000000 0.000000 0.000000 0.000000 0.367430 -0.031378 15 C -0.000041 0.000002 0.000007 -0.000003 -0.000497 0.000000 16 H -0.000001 0.000000 0.000000 0.000000 -0.000083 -0.000004 17 C -0.000493 -0.000074 0.000014 0.000015 0.000009 0.000001 18 H -0.000048 0.000002 0.000002 0.000003 -0.000001 0.000000 19 H 0.000003 0.000000 -0.000001 0.000000 0.002444 0.000274 20 H -0.000194 0.000005 -0.000015 0.000034 -0.000010 0.000000 21 O 0.004898 0.000729 0.004124 0.007544 0.000001 0.000000 22 O -0.000542 -0.000017 0.001875 0.000020 0.003384 -0.000063 13 14 15 16 17 18 1 C 0.002219 -0.000464 0.336949 -0.050947 -0.095110 0.013629 2 C -0.000034 -0.000040 -0.084549 0.013254 0.313482 -0.044739 3 C 0.000000 0.000010 -0.002145 -0.000163 -0.028042 -0.000472 4 O 0.000000 0.000000 -0.000173 -0.000003 0.010847 0.000790 5 C -0.008192 -0.003918 -0.025737 -0.000252 -0.005632 0.000017 6 O -0.030197 -0.032041 0.000337 -0.000005 0.000226 0.000003 7 C 0.000000 0.000000 -0.000041 -0.000001 -0.000493 -0.000048 8 H 0.000000 0.000000 0.000002 0.000000 -0.000074 0.000002 9 H 0.000000 0.000000 0.000007 0.000000 0.000014 0.000002 10 H 0.000000 0.000000 -0.000003 0.000000 0.000015 0.000003 11 C 0.364797 0.367430 -0.000497 -0.000083 0.000009 -0.000001 12 H -0.030783 -0.031378 0.000000 -0.000004 0.000001 0.000000 13 H 0.584461 -0.042353 0.001246 0.000871 -0.000073 0.000000 14 H -0.042353 0.574702 -0.000152 -0.000001 0.000014 0.000000 15 C 0.001246 -0.000152 4.936819 0.359673 0.666030 -0.051767 16 H 0.000871 -0.000001 0.359673 0.583835 -0.045191 -0.002625 17 C -0.000073 0.000014 0.666030 -0.045191 4.898744 0.366543 18 H 0.000000 0.000000 -0.051767 -0.002625 0.366543 0.573004 19 H -0.001085 0.002784 -0.025361 0.000637 -0.000663 -0.000480 20 H 0.000000 0.000000 -0.006133 -0.000505 -0.025803 0.000670 21 O 0.000000 -0.000001 0.000240 0.000003 0.002883 -0.000010 22 O -0.000083 -0.000054 -0.000097 0.000150 0.001776 -0.000005 19 20 21 22 1 C 0.329061 -0.017591 -0.000913 -0.090093 2 C -0.022891 0.340845 -0.064950 -0.003546 3 C -0.000201 -0.033148 0.516520 0.016064 4 O -0.000037 0.002097 -0.077905 -0.001971 5 C -0.030526 0.001152 0.001706 0.587918 6 O -0.000925 -0.000013 -0.000005 -0.078064 7 C 0.000003 -0.000194 0.004898 -0.000542 8 H 0.000000 0.000005 0.000729 -0.000017 9 H -0.000001 -0.000015 0.004124 0.001875 10 H 0.000000 0.000034 0.007544 0.000020 11 C 0.002444 -0.000010 0.000001 0.003384 12 H 0.000274 0.000000 0.000000 -0.000063 13 H -0.001085 0.000000 0.000000 -0.000083 14 H 0.002784 0.000000 -0.000001 -0.000054 15 C -0.025361 -0.006133 0.000240 -0.000097 16 H 0.000637 -0.000505 0.000003 0.000150 17 C -0.000663 -0.025803 0.002883 0.001776 18 H -0.000480 0.000670 -0.000010 -0.000005 19 H 0.587692 -0.000148 0.000082 0.002629 20 H -0.000148 0.564851 0.000554 0.000360 21 O 0.000082 0.000554 8.096989 -0.004031 22 O 0.002629 0.000360 -0.004031 8.008093 Mulliken charges: 1 1 C -0.263418 2 C -0.234162 3 C 0.656389 4 O -0.447190 5 C 0.637480 6 O -0.439321 7 C -0.221545 8 H 0.159498 9 H 0.185567 10 H 0.166538 11 C -0.228514 12 H 0.183773 13 H 0.159207 14 H 0.165463 15 C -0.104649 16 H 0.141357 17 C -0.059503 18 H 0.145483 19 H 0.156715 20 H 0.172993 21 O -0.488456 22 O -0.443703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.106703 2 C -0.061169 3 C 0.656389 4 O -0.447190 5 C 0.637480 6 O -0.439321 7 C 0.290058 11 C 0.279928 15 C 0.036708 17 C 0.085980 21 O -0.488456 22 O -0.443703 Electronic spatial extent (au): = 2136.6112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2375 Y= 3.4966 Z= -0.2962 Tot= 4.1618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9589 YY= -70.6355 ZZ= -71.4615 XY= -1.8923 XZ= 5.8948 YZ= -0.4408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.7265 YY= -5.9502 ZZ= -6.7762 XY= -1.8923 XZ= 5.8948 YZ= -0.4408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4298 YYY= -3.2059 ZZZ= 3.7895 XYY= 7.9024 XXY= -10.4810 XXZ= 5.3677 XZZ= -3.7229 YZZ= 3.7126 YYZ= 3.6387 XYZ= -11.5885 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1520.6262 YYYY= -617.1671 ZZZZ= -282.1793 XXXY= -5.5790 XXXZ= 37.2911 YYYX= 10.0228 YYYZ= 12.8810 ZZZX= 9.4285 ZZZY= -8.6239 XXYY= -395.9085 XXZZ= -342.2312 YYZZ= -149.6736 XXYZ= -5.2065 YYXZ= 4.9346 ZZXY= 5.4761 N-N= 7.257137292158D+02 E-N=-2.880824954271D+03 KE= 6.062431420688D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.193876 29.024027 2 O -19.183644 29.024148 3 O -19.133192 29.025510 4 O -19.122896 29.026213 5 O -10.319209 15.887842 6 O -10.306527 15.887650 7 O -10.256632 15.884306 8 O -10.229345 15.884147 9 O -10.227020 15.888298 10 O -10.218057 15.888122 11 O -10.210271 15.880142 12 O -10.206307 15.882818 13 O -1.099267 2.492867 14 O -1.091608 2.489846 15 O -1.018348 2.747707 16 O -1.003190 2.808925 17 O -0.883594 1.479422 18 O -0.739279 1.697758 19 O -0.734384 1.685744 20 O -0.703818 1.577139 21 O -0.677474 1.561864 22 O -0.580637 1.728170 23 O -0.569556 1.661169 24 O -0.545912 1.497968 25 O -0.530166 1.459037 26 O -0.515010 1.230568 27 O -0.488425 1.303260 28 O -0.476393 1.573117 29 O -0.467288 1.483977 30 O -0.464333 1.671285 31 O -0.450534 1.976366 32 O -0.425243 1.636973 33 O -0.420472 1.692319 34 O -0.405369 1.497725 35 O -0.394416 1.538882 36 O -0.382550 1.510257 37 O -0.359763 1.814571 38 O -0.349390 1.847754 39 O -0.340808 1.805351 40 O -0.335939 1.896265 41 O -0.299883 2.200782 42 O -0.288772 2.248327 43 O -0.287069 1.889997 44 O -0.265810 2.268017 45 O -0.251576 1.964940 46 V -0.011182 1.774691 47 V 0.009295 1.700932 48 V 0.024843 2.079104 49 V 0.079740 1.026242 50 V 0.098845 1.335800 51 V 0.117264 1.835911 52 V 0.122538 1.425609 53 V 0.126548 1.218122 54 V 0.134535 1.205798 55 V 0.143524 1.582409 56 V 0.145168 1.381711 57 V 0.162696 1.195722 58 V 0.167263 1.081381 59 V 0.178386 1.497965 60 V 0.182255 1.168512 61 V 0.195185 1.539257 62 V 0.203085 1.500285 63 V 0.214339 2.055307 64 V 0.284478 2.278958 65 V 0.288800 2.119862 66 V 0.313342 2.017992 67 V 0.346406 2.206686 68 V 0.380552 2.184955 69 V 0.390900 2.156748 70 V 0.464341 2.124240 71 V 0.472470 2.074914 72 V 0.492954 2.059739 73 V 0.507938 2.209738 74 V 0.520960 2.243294 75 V 0.533740 2.103408 76 V 0.538328 2.027599 77 V 0.545862 2.027123 78 V 0.555230 2.044393 79 V 0.575749 2.088774 80 V 0.582872 2.116996 81 V 0.592044 2.242792 82 V 0.596118 2.194902 83 V 0.622516 2.319244 84 V 0.648168 3.041435 85 V 0.660869 2.173106 86 V 0.673989 3.032857 87 V 0.693836 2.338788 88 V 0.712846 2.343846 89 V 0.726976 2.245302 90 V 0.742735 2.507345 91 V 0.772655 2.343912 92 V 0.786505 2.348925 93 V 0.796790 2.540650 94 V 0.831133 2.687955 95 V 0.841091 2.620001 96 V 0.847859 2.630120 97 V 0.852078 2.708648 98 V 0.854785 2.705416 99 V 0.864663 2.525980 100 V 0.875271 2.501236 101 V 0.886152 2.575060 102 V 0.890360 2.600795 103 V 0.903809 2.588319 104 V 0.937037 2.586417 105 V 0.949479 2.651924 106 V 0.953811 2.682495 107 V 0.983954 2.715592 108 V 0.988244 2.754777 109 V 0.990666 3.060350 110 V 1.007298 2.798214 111 V 1.035515 2.617208 112 V 1.060052 2.964783 113 V 1.093278 2.991822 114 V 1.102922 2.762645 115 V 1.124737 3.178935 116 V 1.138976 2.764206 117 V 1.174162 2.959899 118 V 1.215130 2.813475 119 V 1.279269 2.630831 120 V 1.290658 2.685219 121 V 1.334125 2.795219 122 V 1.358576 2.506354 123 V 1.381023 2.823761 124 V 1.407352 2.691045 125 V 1.414389 2.703453 126 V 1.461751 2.690867 127 V 1.478484 2.784985 128 V 1.488130 2.676785 129 V 1.518318 2.823346 130 V 1.529340 2.719438 131 V 1.600784 2.967174 132 V 1.609121 3.093566 133 V 1.640138 2.940634 134 V 1.653173 2.875830 135 V 1.674270 2.942988 136 V 1.690508 3.034960 137 V 1.723885 3.085366 138 V 1.741085 2.989165 139 V 1.777475 3.188974 140 V 1.810223 3.273124 141 V 1.818623 3.194805 142 V 1.828835 3.004331 143 V 1.864535 3.122468 144 V 1.878644 3.315867 145 V 1.931271 3.243955 146 V 1.957725 3.423555 147 V 1.969795 3.443049 148 V 1.991036 3.263044 149 V 2.010760 3.701672 150 V 2.023876 3.781114 151 V 2.039203 3.590252 152 V 2.043521 3.541371 153 V 2.068792 3.546940 154 V 2.083642 3.583879 155 V 2.112894 3.461432 156 V 2.119864 3.522917 157 V 2.127793 3.541589 158 V 2.149380 3.670214 159 V 2.180346 3.545411 160 V 2.197650 3.606522 161 V 2.232160 3.652441 162 V 2.251853 3.623873 163 V 2.265618 3.677625 164 V 2.303252 3.727526 165 V 2.322368 3.693819 166 V 2.353494 3.673192 167 V 2.375123 3.849125 168 V 2.409413 3.847514 169 V 2.443847 3.913571 170 V 2.459244 3.870973 171 V 2.533759 4.206448 172 V 2.567265 4.061124 173 V 2.575553 4.146917 174 V 2.621292 4.146775 175 V 2.638073 4.103267 176 V 2.661622 4.338890 177 V 2.689034 4.242448 178 V 2.705733 4.487851 179 V 2.763449 4.518507 180 V 2.791783 4.851419 181 V 2.861603 4.488757 182 V 2.905838 4.715788 183 V 2.936207 4.757989 184 V 2.984924 5.010277 185 V 3.045372 5.007605 186 V 3.069788 5.135019 187 V 3.162106 4.842627 188 V 3.165856 4.882873 189 V 3.979632 10.553519 190 V 4.014167 10.516592 191 V 4.082823 10.345179 192 V 4.203864 10.462077 193 V 4.225472 10.426683 194 V 4.276491 10.399889 195 V 4.295550 10.920791 196 V 4.326749 10.449241 197 V 4.403675 11.026929 198 V 4.514066 10.834208 199 V 4.595734 10.940757 200 V 4.830068 11.348274 Total kinetic energy from orbitals= 6.062431420688D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C8H10O4|PS4615|20- Feb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.81973 82139,-0.5442630229,0.5363277161|C,-0.3466405276,-1.2220118287,-0.2960 835279|C,-1.3715962043,-0.3162327811,-0.9540310626|O,-2.5633849992,-0. 3624319039,-0.3318647732|C,0.6509907939,0.9364699488,0.8538715589|O,1. 7375829713,1.6276034522,1.2887865305|C,-3.5559133299,0.5349339951,-0.8 559007374|H,-4.4540150115,0.3560203158,-0.2638358706|H,-3.2178861269,1 .5678092375,-0.741551328|H,-3.742299415,0.3299084378,-1.9134242693|C,3 .0249853895,1.0181688007,1.41390186|H,3.6560089176,1.7710710096,1.8891 753555|H,2.9971113452,0.1246749027,2.0467725645|H,3.4479093312,0.76529 19995,0.4352432149|C,0.3550724259,-1.4649642467,1.6683111894|H,0.73899 25063,-1.6060870749,2.6742468654|C,-0.6604481602,-1.9877099633,0.97355 00866|H,-1.425689689,-2.7230896697,1.1980089905|H,1.8127631338,-0.7654 22617,0.1329624255|H,0.0787021175,-1.8398539922,-1.0969328425|O,-1.142 6828352,0.3227422763,-1.957239647|O,-0.4089138472,1.5120947246,0.79462 37006||Version=EM64W-G09RevD.01|State=1-A|HF=-611.7029262|RMSD=6.756e- 009|RMSF=3.077e-006|Dipole=0.887107,-1.2136331,0.6489167|Quadrupole=10 .0962638,-4.704228,-5.3920358,0.0619472,3.4255734,-0.4744349|PG=C01 [X (C8H10O4)]||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 1 hours 14 minutes 26.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:26:42 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8197382139,-0.5442630229,0.5363277161 C,0,-0.3466405276,-1.2220118287,-0.2960835279 C,0,-1.3715962043,-0.3162327811,-0.9540310626 O,0,-2.5633849992,-0.3624319039,-0.3318647732 C,0,0.6509907939,0.9364699488,0.8538715589 O,0,1.7375829713,1.6276034522,1.2887865305 C,0,-3.5559133299,0.5349339951,-0.8559007374 H,0,-4.4540150115,0.3560203158,-0.2638358706 H,0,-3.2178861269,1.5678092375,-0.741551328 H,0,-3.742299415,0.3299084378,-1.9134242693 C,0,3.0249853895,1.0181688007,1.41390186 H,0,3.6560089176,1.7710710096,1.8891753555 H,0,2.9971113452,0.1246749027,2.0467725645 H,0,3.4479093312,0.7652919995,0.4352432149 C,0,0.3550724259,-1.4649642467,1.6683111894 H,0,0.7389925063,-1.6060870749,2.6742468654 C,0,-0.6604481602,-1.9877099633,0.9735500866 H,0,-1.425689689,-2.7230896697,1.1980089905 H,0,1.8127631338,-0.765422617,0.1329624255 H,0,0.0787021175,-1.8398539922,-1.0969328425 O,0,-1.1426828352,0.3227422763,-1.957239647 O,0,-0.4089138472,1.5120947246,0.7946237006 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5851 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5238 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.5313 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5178 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5155 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.0973 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3452 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.2112 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.437 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3592 calculate D2E/DX2 analytically ! ! R12 R(5,22) 1.2076 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4298 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0928 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0932 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0913 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0953 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0957 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0859 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.3369 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 116.3231 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 84.7122 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 112.8118 calculate D2E/DX2 analytically ! ! A4 A(5,1,15) 113.3663 calculate D2E/DX2 analytically ! ! A5 A(5,1,19) 111.942 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 115.2319 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9926 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 85.8969 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 109.8031 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 121.6568 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 106.3438 calculate D2E/DX2 analytically ! ! A12 A(17,2,20) 114.0306 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.1651 calculate D2E/DX2 analytically ! ! A14 A(2,3,21) 123.1075 calculate D2E/DX2 analytically ! ! A15 A(4,3,21) 124.6541 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 114.9489 calculate D2E/DX2 analytically ! ! A17 A(1,5,6) 118.1813 calculate D2E/DX2 analytically ! ! A18 A(1,5,22) 123.3799 calculate D2E/DX2 analytically ! ! A19 A(6,5,22) 118.3579 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 122.0766 calculate D2E/DX2 analytically ! ! A21 A(4,7,8) 105.5686 calculate D2E/DX2 analytically ! ! A22 A(4,7,9) 109.781 calculate D2E/DX2 analytically ! ! A23 A(4,7,10) 110.6959 calculate D2E/DX2 analytically ! ! A24 A(8,7,9) 110.6721 calculate D2E/DX2 analytically ! ! A25 A(8,7,10) 110.7339 calculate D2E/DX2 analytically ! ! A26 A(9,7,10) 109.3431 calculate D2E/DX2 analytically ! ! A27 A(6,11,12) 105.3477 calculate D2E/DX2 analytically ! ! A28 A(6,11,13) 112.0457 calculate D2E/DX2 analytically ! ! A29 A(6,11,14) 111.5763 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 109.0188 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 108.967 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 109.7334 calculate D2E/DX2 analytically ! ! A33 A(1,15,16) 130.967 calculate D2E/DX2 analytically ! ! A34 A(1,15,17) 94.671 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 134.3594 calculate D2E/DX2 analytically ! ! A36 A(2,17,15) 94.6188 calculate D2E/DX2 analytically ! ! A37 A(2,17,18) 131.4468 calculate D2E/DX2 analytically ! ! A38 A(15,17,18) 133.9001 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 12.5712 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,17) -111.33 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,20) 134.5843 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 126.0615 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,17) 2.1602 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,20) -111.9255 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -118.756 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,17) 117.3427 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,20) 3.2571 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) -165.3128 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,22) 18.0149 calculate D2E/DX2 analytically ! ! D12 D(15,1,5,6) 98.8479 calculate D2E/DX2 analytically ! ! D13 D(15,1,5,22) -77.8244 calculate D2E/DX2 analytically ! ! D14 D(19,1,5,6) -33.5812 calculate D2E/DX2 analytically ! ! D15 D(19,1,5,22) 149.7465 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) 178.085 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) -2.4509 calculate D2E/DX2 analytically ! ! D18 D(5,1,15,16) -65.4836 calculate D2E/DX2 analytically ! ! D19 D(5,1,15,17) 113.9805 calculate D2E/DX2 analytically ! ! D20 D(19,1,15,16) 65.3285 calculate D2E/DX2 analytically ! ! D21 D(19,1,15,17) -115.2074 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -107.5533 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,21) 75.4318 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,4) -4.1067 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,21) 178.8783 calculate D2E/DX2 analytically ! ! D26 D(20,2,3,4) 128.6873 calculate D2E/DX2 analytically ! ! D27 D(20,2,3,21) -48.3276 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -2.4721 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 179.4749 calculate D2E/DX2 analytically ! ! D30 D(3,2,17,15) -123.042 calculate D2E/DX2 analytically ! ! D31 D(3,2,17,18) 58.905 calculate D2E/DX2 analytically ! ! D32 D(20,2,17,15) 107.3991 calculate D2E/DX2 analytically ! ! D33 D(20,2,17,18) -70.6539 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,7) 176.3644 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,7) -6.6753 calculate D2E/DX2 analytically ! ! D36 D(3,4,7,8) 178.7068 calculate D2E/DX2 analytically ! ! D37 D(3,4,7,9) -61.9758 calculate D2E/DX2 analytically ! ! D38 D(3,4,7,10) 58.8311 calculate D2E/DX2 analytically ! ! D39 D(1,5,6,11) 1.9596 calculate D2E/DX2 analytically ! ! D40 D(22,5,6,11) 178.802 calculate D2E/DX2 analytically ! ! D41 D(5,6,11,12) -173.4866 calculate D2E/DX2 analytically ! ! D42 D(5,6,11,13) -55.0795 calculate D2E/DX2 analytically ! ! D43 D(5,6,11,14) 68.4157 calculate D2E/DX2 analytically ! ! D44 D(1,15,17,2) 2.561 calculate D2E/DX2 analytically ! ! D45 D(1,15,17,18) -179.4644 calculate D2E/DX2 analytically ! ! D46 D(16,15,17,2) -178.005 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,18) -0.0304 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819738 -0.544263 0.536328 2 6 0 -0.346641 -1.222012 -0.296084 3 6 0 -1.371596 -0.316233 -0.954031 4 8 0 -2.563385 -0.362432 -0.331865 5 6 0 0.650991 0.936470 0.853872 6 8 0 1.737583 1.627603 1.288787 7 6 0 -3.555913 0.534934 -0.855901 8 1 0 -4.454015 0.356020 -0.263836 9 1 0 -3.217886 1.567809 -0.741551 10 1 0 -3.742299 0.329908 -1.913424 11 6 0 3.024985 1.018169 1.413902 12 1 0 3.656009 1.771071 1.889175 13 1 0 2.997111 0.124675 2.046773 14 1 0 3.447909 0.765292 0.435243 15 6 0 0.355072 -1.464964 1.668311 16 1 0 0.738993 -1.606087 2.674247 17 6 0 -0.660448 -1.987710 0.973550 18 1 0 -1.425690 -2.723090 1.198009 19 1 0 1.812763 -0.765423 0.132962 20 1 0 0.078702 -1.839854 -1.096933 21 8 0 -1.142683 0.322742 -1.957240 22 8 0 -0.408914 1.512095 0.794624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585147 0.000000 3 C 2.659909 1.517849 0.000000 4 O 3.497477 2.377838 1.345208 0.000000 5 C 1.523772 2.641346 2.988082 3.664059 0.000000 6 O 2.475002 3.869898 4.298340 5.008500 1.359227 7 C 4.716916 3.701309 2.346349 1.437008 4.558793 8 H 5.409551 4.400199 3.229489 2.023681 5.258068 9 H 4.732466 4.028101 2.646422 2.078953 4.232277 10 H 5.251442 4.068752 2.637834 2.090575 5.227508 11 C 2.841557 4.394351 5.168913 6.015284 2.440524 12 H 3.903255 5.454824 6.141455 6.940152 3.286114 13 H 2.733107 4.299211 5.318348 6.067480 2.754325 14 H 2.938101 4.345437 5.131025 6.164079 2.833250 15 C 1.531337 2.100065 3.343299 3.705897 2.552992 16 H 2.388449 3.185746 4.391208 4.635632 3.128275 17 C 2.113209 1.515499 2.648610 2.822553 3.207027 18 H 3.197977 2.376951 3.229112 3.034398 4.221778 19 H 1.094401 2.248461 3.394624 4.419178 2.183086 20 H 2.212517 1.097272 2.108366 3.122296 3.441094 21 O 3.289479 2.404036 1.211246 2.264884 3.390615 22 O 2.409338 2.944293 2.706905 3.069947 1.207581 6 7 8 9 10 6 O 0.000000 7 C 5.815042 0.000000 8 H 6.508721 1.090476 0.000000 9 H 5.355607 1.092781 1.795734 0.000000 10 H 6.478216 1.093221 1.796765 1.783450 0.000000 11 C 1.429849 6.978091 7.693419 6.627332 7.572380 12 H 2.015293 7.815069 8.509425 7.362912 8.442256 13 H 2.102320 7.178855 7.804596 6.963015 7.819523 14 H 2.096982 7.125563 7.943338 6.816283 7.576602 15 C 3.408717 5.066266 5.493314 5.269837 5.730519 16 H 3.656971 5.957527 6.280885 6.115405 6.699014 17 C 4.349761 4.253744 4.627672 4.703592 4.817031 18 H 5.379876 4.401263 4.559459 5.038420 4.936446 19 H 2.658600 5.611726 6.378683 5.613927 6.020479 20 H 4.524025 4.348350 5.105041 4.754572 4.469293 21 O 4.531587 2.661138 3.719361 2.708239 2.599996 22 O 2.205672 3.685469 4.338166 3.202072 4.454497 11 12 13 14 15 11 C 0.000000 12 H 1.091301 0.000000 13 H 1.095278 1.780338 0.000000 14 H 1.095712 1.780117 1.791825 0.000000 15 C 3.655012 4.627838 3.106534 4.007510 0.000000 16 H 3.701480 4.531062 2.913479 4.239671 1.085918 17 C 4.776153 5.796430 4.357949 4.974675 1.336876 18 H 5.818259 6.819007 5.328352 6.041737 2.230511 19 H 2.508284 3.593833 2.420253 2.260125 2.229690 20 H 4.811774 5.895146 4.717984 4.526136 2.804193 21 O 5.405337 6.318228 5.762746 5.195514 4.310891 22 O 3.524079 4.217666 3.885076 3.944864 3.195291 16 17 18 19 20 16 H 0.000000 17 C 2.235272 0.000000 18 H 2.848302 1.084786 0.000000 19 H 2.884064 2.883981 3.931204 0.000000 20 H 3.835678 2.203430 2.882717 2.382019 0.000000 21 O 5.358335 3.763013 4.394631 3.779909 2.628447 22 O 3.817555 3.513391 4.374167 3.249728 3.879603 21 22 21 O 0.000000 22 O 3.086378 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.012748 0.689117 -0.391196 2 6 0 0.487180 1.073296 -0.730773 3 6 0 1.541629 -0.013696 -0.628534 4 8 0 2.342494 0.154925 0.439065 5 6 0 -1.227683 -0.655929 0.291837 6 8 0 -2.488135 -1.163321 0.328069 7 6 0 3.311931 -0.886597 0.640098 8 1 0 3.884853 -0.587600 1.518448 9 1 0 2.802386 -1.836979 0.817039 10 1 0 3.963209 -0.981930 -0.232759 11 6 0 -3.593358 -0.495731 -0.286160 12 1 0 -4.475232 -1.068437 0.005806 13 1 0 -3.701963 0.533864 0.071293 14 1 0 -3.510785 -0.501263 -1.378741 15 6 0 -0.942552 1.863640 0.588885 16 1 0 -1.693991 2.285346 1.249733 17 6 0 0.340103 2.141440 0.334204 18 1 0 1.038512 2.881393 0.710308 19 1 0 -1.689266 0.829513 -1.239916 20 1 0 0.547729 1.467029 -1.753178 21 8 0 1.669542 -0.891065 -1.453748 22 8 0 -0.347960 -1.264811 0.851838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6629324 0.6532431 0.5594524 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.913816328504 1.302241853336 -0.739253624872 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.913816328504 1.302241853336 -0.739253624872 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.913816328504 1.302241853336 -0.739253624872 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.913816328504 1.302241853336 -0.739253624872 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.920637598504 2.028235812753 -1.380960158293 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.920637598504 2.028235812753 -1.380960158293 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.920637598504 2.028235812753 -1.380960158293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.920637598504 2.028235812753 -1.380960158293 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.913255718185 -0.025881001034 -1.187756382647 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.913255718185 -0.025881001034 -1.187756382647 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.913255718185 -0.025881001034 -1.187756382647 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.913255718185 -0.025881001034 -1.187756382647 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 4.426672256170 0.292766590141 0.829712895537 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 47 - 50 4.426672256170 0.292766590141 0.829712895537 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 51 - 54 4.426672256170 0.292766590141 0.829712895537 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 4.426672256170 0.292766590141 0.829712895537 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.319985357670 -1.239526624714 0.551491701930 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.319985357670 -1.239526624714 0.551491701930 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.319985357670 -1.239526624714 0.551491701930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.319985357670 -1.239526624714 0.551491701930 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 21 S 6 bf 76 - 76 -4.701894623446 -2.198359003267 0.619959744152 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 22 SP 3 bf 77 - 80 -4.701894623446 -2.198359003267 0.619959744152 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 23 SP 1 bf 81 - 84 -4.701894623446 -2.198359003267 0.619959744152 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 24 D 1 bf 85 - 90 -4.701894623446 -2.198359003267 0.619959744152 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 6.258643042392 -1.675425498452 1.209610722482 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 6.258643042392 -1.675425498452 1.209610722482 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 6.258643042392 -1.675425498452 1.209610722482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 6.258643042392 -1.675425498452 1.209610722482 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 7.341308836476 -1.110402370101 2.869451355761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 107 - 107 7.341308836476 -1.110402370101 2.869451355761 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 5.295741738713 -3.471386347602 1.543979144968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 109 - 109 5.295741738713 -3.471386347602 1.543979144968 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 7.489379814744 -1.855578492207 -0.439850760105 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 7.489379814744 -1.855578492207 -0.439850760105 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 112 - 112 -6.790462266936 -0.936796235438 -0.540763091783 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 36 SP 3 bf 113 - 116 -6.790462266936 -0.936796235438 -0.540763091783 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 37 SP 1 bf 117 - 120 -6.790462266936 -0.936796235438 -0.540763091783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 121 - 126 -6.790462266936 -0.936796235438 -0.540763091783 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -8.456962274325 -2.019053878926 0.010971034433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -8.456962274325 -2.019053878926 0.010971034433 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -6.995695623699 1.008856772681 0.134724260421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 -6.995695623699 1.008856772681 0.134724260421 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -6.634421549402 -0.947249110409 -2.605443612081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -6.634421549402 -0.947249110409 -2.605443612081 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -1.781164223230 3.521768704296 1.112831996384 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -1.781164223230 3.521768704296 1.112831996384 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -1.781164223230 3.521768704296 1.112831996384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -1.781164223230 3.521768704296 1.112831996384 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -3.201178374476 4.318677576876 2.361653827070 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -3.201178374476 4.318677576876 2.361653827070 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 51 S 6 bf 150 - 150 0.642701624534 4.046734895173 0.631554378151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 52 SP 3 bf 151 - 154 0.642701624534 4.046734895173 0.631554378151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 53 SP 1 bf 155 - 158 0.642701624534 4.046734895173 0.631554378151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 54 D 1 bf 159 - 164 0.642701624534 4.046734895173 0.631554378151 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 1.962502843870 5.445044177755 1.342287194360 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 1.962502843870 5.445044177755 1.342287194360 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.192250887904 1.567551642750 -2.343101745453 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -3.192250887904 1.567551642750 -2.343101745453 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 1.035057390760 2.772282990613 -3.313026823753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 1.035057390760 2.772282990613 -3.313026823753 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.154977980945 -1.683868851846 -2.747185725174 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 3.154977980945 -1.683868851846 -2.747185725174 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 3.154977980945 -1.683868851846 -2.747185725174 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.154977980945 -1.683868851846 -2.747185725174 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 -0.657548208471 -2.390145534648 1.609740945018 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 66 SP 3 bf 187 - 190 -0.657548208471 -2.390145534648 1.609740945018 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 67 SP 1 bf 191 - 194 -0.657548208471 -2.390145534648 1.609740945018 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 -0.657548208471 -2.390145534648 1.609740945018 0.8000000000D+00 0.1000000000D+01 There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.7137292158 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 8.17D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=206216512. 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) = -611.702926214 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 200 NOA= 45 NOB= 45 NVA= 155 NVB= 155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=206084058. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.01D-14 1.45D-09 XBig12= 8.94D+01 3.23D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.01D-14 1.45D-09 XBig12= 2.67D+01 1.10D+00. 66 vectors produced by pass 2 Test12= 1.01D-14 1.45D-09 XBig12= 1.66D-01 4.12D-02. 66 vectors produced by pass 3 Test12= 1.01D-14 1.45D-09 XBig12= 4.75D-04 2.34D-03. 66 vectors produced by pass 4 Test12= 1.01D-14 1.45D-09 XBig12= 6.78D-07 9.12D-05. 46 vectors produced by pass 5 Test12= 1.01D-14 1.45D-09 XBig12= 6.21D-10 3.19D-06. 7 vectors produced by pass 6 Test12= 1.01D-14 1.45D-09 XBig12= 5.92D-13 8.25D-08. 3 vectors produced by pass 7 Test12= 1.01D-14 1.45D-09 XBig12= 4.62D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.72D-15 Solved reduced A of dimension 386 with 69 vectors. Isotropic polarizability for W= 0.000000 89.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19388 -19.18364 -19.13319 -19.12290 -10.31921 Alpha occ. eigenvalues -- -10.30653 -10.25663 -10.22935 -10.22702 -10.21806 Alpha occ. eigenvalues -- -10.21027 -10.20631 -1.09927 -1.09161 -1.01835 Alpha occ. eigenvalues -- -1.00319 -0.88359 -0.73928 -0.73438 -0.70382 Alpha occ. eigenvalues -- -0.67747 -0.58064 -0.56956 -0.54591 -0.53017 Alpha occ. eigenvalues -- -0.51501 -0.48842 -0.47639 -0.46729 -0.46433 Alpha occ. eigenvalues -- -0.45053 -0.42524 -0.42047 -0.40537 -0.39442 Alpha occ. eigenvalues -- -0.38255 -0.35976 -0.34939 -0.34081 -0.33594 Alpha occ. eigenvalues -- -0.29988 -0.28877 -0.28707 -0.26581 -0.25158 Alpha virt. eigenvalues -- -0.01118 0.00929 0.02484 0.07974 0.09884 Alpha virt. eigenvalues -- 0.11726 0.12254 0.12655 0.13454 0.14352 Alpha virt. eigenvalues -- 0.14517 0.16270 0.16726 0.17839 0.18225 Alpha virt. eigenvalues -- 0.19519 0.20309 0.21434 0.28448 0.28880 Alpha virt. eigenvalues -- 0.31334 0.34641 0.38055 0.39090 0.46434 Alpha virt. eigenvalues -- 0.47247 0.49295 0.50794 0.52096 0.53374 Alpha virt. eigenvalues -- 0.53833 0.54586 0.55523 0.57575 0.58287 Alpha virt. eigenvalues -- 0.59204 0.59612 0.62252 0.64817 0.66087 Alpha virt. eigenvalues -- 0.67399 0.69384 0.71285 0.72698 0.74274 Alpha virt. eigenvalues -- 0.77265 0.78650 0.79679 0.83113 0.84109 Alpha virt. eigenvalues -- 0.84786 0.85208 0.85478 0.86466 0.87527 Alpha virt. eigenvalues -- 0.88615 0.89036 0.90381 0.93704 0.94948 Alpha virt. eigenvalues -- 0.95381 0.98395 0.98824 0.99067 1.00730 Alpha virt. eigenvalues -- 1.03551 1.06005 1.09328 1.10292 1.12474 Alpha virt. eigenvalues -- 1.13898 1.17416 1.21513 1.27927 1.29066 Alpha virt. eigenvalues -- 1.33412 1.35858 1.38102 1.40735 1.41439 Alpha virt. eigenvalues -- 1.46175 1.47848 1.48813 1.51832 1.52934 Alpha virt. eigenvalues -- 1.60078 1.60912 1.64014 1.65317 1.67427 Alpha virt. eigenvalues -- 1.69051 1.72389 1.74108 1.77747 1.81022 Alpha virt. eigenvalues -- 1.81862 1.82884 1.86453 1.87864 1.93127 Alpha virt. eigenvalues -- 1.95773 1.96979 1.99104 2.01076 2.02388 Alpha virt. eigenvalues -- 2.03920 2.04352 2.06879 2.08364 2.11289 Alpha virt. eigenvalues -- 2.11986 2.12779 2.14938 2.18035 2.19765 Alpha virt. eigenvalues -- 2.23216 2.25185 2.26562 2.30325 2.32237 Alpha virt. eigenvalues -- 2.35349 2.37512 2.40941 2.44385 2.45924 Alpha virt. eigenvalues -- 2.53376 2.56727 2.57555 2.62129 2.63807 Alpha virt. eigenvalues -- 2.66162 2.68903 2.70573 2.76345 2.79178 Alpha virt. eigenvalues -- 2.86160 2.90584 2.93621 2.98492 3.04537 Alpha virt. eigenvalues -- 3.06979 3.16211 3.16586 3.97963 4.01417 Alpha virt. eigenvalues -- 4.08282 4.20386 4.22547 4.27649 4.29555 Alpha virt. eigenvalues -- 4.32675 4.40367 4.51407 4.59573 4.83007 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19388 -19.18364 -19.13319 -19.12290 -10.31921 1 1 C 1S 0.00006 -0.00001 0.00001 -0.00002 0.00109 2 2S 0.00033 -0.00004 0.00012 -0.00012 -0.00010 3 2PX 0.00007 -0.00005 -0.00005 0.00002 -0.00005 4 2PY 0.00004 -0.00004 -0.00004 0.00002 0.00009 5 2PZ 0.00003 -0.00001 0.00002 -0.00002 -0.00008 6 3S -0.00231 -0.00014 -0.00137 0.00084 0.00374 7 3PX -0.00106 0.00012 0.00096 0.00040 -0.00093 8 3PY 0.00024 -0.00011 0.00083 -0.00018 -0.00391 9 3PZ -0.00080 -0.00015 -0.00022 0.00038 0.00023 10 4XX 0.00003 -0.00003 -0.00001 0.00002 -0.00014 11 4YY 0.00000 -0.00002 -0.00001 0.00001 -0.00042 12 4ZZ 0.00007 -0.00001 -0.00001 -0.00005 -0.00021 13 4XY 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 14 4XZ 0.00000 -0.00001 -0.00003 0.00001 0.00002 15 4YZ 0.00003 -0.00001 0.00003 0.00000 0.00007 16 2 C 1S -0.00001 -0.00002 -0.00002 0.00005 -0.00006 17 2S -0.00008 -0.00005 -0.00013 0.00025 -0.00010 18 2PX -0.00006 0.00004 0.00005 -0.00001 0.00008 19 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00010 20 2PZ 0.00005 -0.00002 -0.00002 0.00006 -0.00012 21 3S 0.00130 0.00156 0.00046 -0.00197 0.00050 22 3PX -0.00013 0.00022 0.00025 -0.00025 -0.00136 23 3PY -0.00024 0.00072 -0.00033 0.00009 0.00166 24 3PZ 0.00013 0.00123 0.00053 -0.00130 0.00163 25 4XX 0.00005 -0.00006 -0.00004 0.00003 -0.00006 26 4YY 0.00001 -0.00005 0.00003 0.00007 -0.00011 27 4ZZ 0.00002 -0.00002 -0.00002 0.00005 -0.00006 28 4XY -0.00001 0.00002 0.00001 0.00001 0.00002 29 4XZ -0.00002 -0.00001 0.00002 -0.00001 0.00001 30 4YZ 0.00000 0.00002 -0.00004 -0.00002 0.00003 31 3 C 1S 0.00002 0.00002 0.00006 -0.00002 -0.00034 32 2S 0.00009 0.00043 0.00021 0.00038 -0.00026 33 2PX -0.00003 0.00019 -0.00007 -0.00003 0.00016 34 2PY 0.00000 0.00005 -0.00005 0.00007 -0.00003 35 2PZ 0.00000 0.00027 0.00008 0.00008 -0.00002 36 3S -0.00065 -0.00219 -0.00191 -0.00301 0.00240 37 3PX 0.00042 -0.00110 -0.00006 -0.00053 -0.00156 38 3PY -0.00015 -0.00125 0.00006 0.00353 0.00027 39 3PZ -0.00001 -0.00261 -0.00095 0.00334 -0.00116 40 4XX 0.00002 0.00001 0.00008 -0.00003 -0.00014 41 4YY 0.00002 0.00004 0.00010 -0.00055 -0.00008 42 4ZZ 0.00003 0.00010 0.00007 -0.00047 -0.00012 43 4XY 0.00001 0.00003 0.00002 0.00008 -0.00005 44 4XZ 0.00000 0.00003 -0.00006 0.00010 0.00002 45 4YZ -0.00001 0.00006 -0.00003 -0.00051 0.00000 46 4 O 1S 0.00000 0.99265 -0.00002 0.00010 -0.00002 47 2S -0.00001 0.02559 -0.00021 0.00011 -0.00008 48 2PX 0.00001 0.00013 -0.00001 -0.00006 -0.00002 49 2PY 0.00000 -0.00071 0.00000 0.00006 -0.00002 50 2PZ 0.00000 -0.00055 0.00002 0.00000 0.00001 51 3S 0.00005 0.01444 0.00128 -0.00089 0.00062 52 3PX -0.00008 -0.00068 -0.00032 0.00059 0.00001 53 3PY 0.00001 -0.00001 -0.00010 -0.00056 0.00002 54 3PZ 0.00001 -0.00068 -0.00035 0.00008 -0.00019 55 4XX 0.00000 -0.00840 -0.00006 0.00009 -0.00007 56 4YY -0.00001 -0.00846 -0.00009 0.00006 -0.00005 57 4ZZ -0.00002 -0.00836 -0.00009 0.00002 0.00000 58 4XY 0.00000 0.00008 0.00002 -0.00006 0.00000 59 4XZ 0.00001 0.00001 0.00003 0.00002 0.00000 60 4YZ -0.00001 -0.00001 0.00001 -0.00003 0.00001 61 5 C 1S -0.00002 0.00001 -0.00002 0.00000 0.99300 62 2S 0.00025 0.00002 0.00037 0.00000 0.04848 63 2PX -0.00037 -0.00001 -0.00008 -0.00001 -0.00042 64 2PY -0.00022 0.00003 0.00004 -0.00002 -0.00058 65 2PZ 0.00007 -0.00003 -0.00002 0.00001 0.00032 66 3S -0.00173 -0.00038 -0.00295 -0.00036 -0.00776 67 3PX 0.00250 -0.00028 -0.00307 -0.00013 -0.00009 68 3PY 0.00198 0.00006 0.00255 -0.00019 -0.00572 69 3PZ -0.00056 -0.00002 -0.00221 -0.00002 0.00333 70 4XX 0.00003 0.00000 -0.00057 0.00000 -0.00808 71 4YY 0.00005 0.00001 -0.00025 -0.00003 -0.00881 72 4ZZ -0.00004 0.00002 -0.00025 0.00001 -0.00916 73 4XY 0.00010 0.00001 0.00041 0.00000 -0.00009 74 4XZ -0.00003 -0.00001 -0.00037 -0.00001 0.00038 75 4YZ -0.00002 0.00001 0.00021 0.00001 -0.00041 76 6 O 1S 0.99264 -0.00001 0.00003 0.00001 -0.00001 77 2S 0.02556 0.00000 0.00006 0.00001 0.00041 78 2PX 0.00006 0.00000 -0.00003 0.00001 0.00004 79 2PY 0.00080 0.00000 0.00004 0.00000 -0.00010 80 2PZ -0.00045 0.00000 -0.00004 -0.00001 0.00006 81 3S 0.01458 -0.00001 -0.00022 -0.00009 -0.00193 82 3PX 0.00093 0.00002 0.00010 -0.00003 -0.00240 83 3PY 0.00025 -0.00002 -0.00037 0.00002 0.00005 84 3PZ 0.00002 -0.00001 0.00028 0.00002 -0.00051 85 4XX -0.00844 0.00000 -0.00009 0.00001 -0.00064 86 4YY -0.00843 -0.00001 0.00001 0.00001 0.00022 87 4ZZ -0.00840 -0.00001 -0.00001 0.00001 0.00035 88 4XY 0.00006 0.00000 0.00004 0.00000 -0.00036 89 4XZ -0.00005 0.00000 -0.00005 0.00000 -0.00002 90 4YZ 0.00006 0.00000 0.00002 0.00000 0.00003 91 7 C 1S 0.00000 0.00001 -0.00002 0.00000 -0.00002 92 2S 0.00001 0.00016 -0.00006 0.00004 -0.00007 93 2PX 0.00000 -0.00026 0.00002 0.00002 -0.00001 94 2PY 0.00000 0.00033 0.00000 -0.00010 0.00001 95 2PZ 0.00000 -0.00001 0.00002 -0.00005 0.00002 96 3S -0.00003 -0.00158 0.00032 -0.00026 0.00038 97 3PX 0.00003 0.00049 -0.00008 0.00016 -0.00012 98 3PY 0.00001 -0.00066 -0.00008 0.00000 -0.00010 99 3PZ 0.00003 -0.00006 -0.00009 0.00011 -0.00014 100 4XX 0.00000 0.00020 -0.00002 -0.00002 -0.00001 101 4YY 0.00001 0.00027 -0.00004 -0.00006 -0.00004 102 4ZZ 0.00000 0.00002 -0.00003 0.00002 -0.00001 103 4XY 0.00000 -0.00025 0.00001 0.00005 0.00000 104 4XZ 0.00000 0.00003 0.00000 0.00002 0.00000 105 4YZ 0.00000 -0.00004 0.00001 0.00000 0.00000 106 8 H 1S 0.00000 0.00012 -0.00001 -0.00001 0.00000 107 2S -0.00002 0.00011 0.00005 -0.00008 0.00006 108 9 H 1S 0.00000 0.00007 0.00004 0.00007 0.00003 109 2S 0.00002 0.00004 -0.00019 0.00007 -0.00025 110 10 H 1S 0.00001 0.00007 -0.00001 0.00008 -0.00003 111 2S -0.00001 -0.00001 -0.00007 -0.00002 -0.00004 112 11 C 1S 0.00002 0.00000 0.00003 0.00000 -0.00014 113 2S 0.00020 0.00001 0.00014 0.00000 -0.00033 114 2PX 0.00030 0.00000 0.00009 0.00000 -0.00018 115 2PY -0.00024 0.00000 -0.00004 0.00000 0.00004 116 2PZ 0.00020 0.00000 0.00004 0.00000 -0.00007 117 3S -0.00170 -0.00002 -0.00043 0.00001 0.00024 118 3PX -0.00061 -0.00002 -0.00036 0.00003 0.00078 119 3PY 0.00050 -0.00001 -0.00015 0.00001 0.00071 120 3PZ -0.00037 0.00000 -0.00002 -0.00003 -0.00019 121 4XX 0.00024 0.00000 0.00003 0.00000 0.00006 122 4YY 0.00015 0.00000 0.00009 0.00000 -0.00015 123 4ZZ 0.00011 0.00000 0.00007 0.00000 -0.00011 124 4XY -0.00019 0.00000 -0.00004 0.00000 0.00002 125 4XZ 0.00016 0.00000 0.00001 0.00000 0.00004 126 4YZ -0.00012 0.00000 -0.00003 0.00000 0.00009 127 12 H 1S 0.00011 0.00000 0.00000 0.00000 0.00011 128 2S 0.00006 -0.00001 -0.00013 0.00002 0.00040 129 13 H 1S 0.00008 0.00000 0.00003 0.00000 -0.00010 130 2S -0.00002 0.00002 0.00012 0.00001 -0.00023 131 14 H 1S 0.00008 0.00001 0.00004 -0.00001 -0.00009 132 2S 0.00007 -0.00002 0.00000 -0.00002 -0.00005 133 15 C 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00018 134 2S -0.00001 -0.00002 -0.00004 -0.00001 -0.00054 135 2PX 0.00001 -0.00002 0.00001 0.00000 0.00002 136 2PY -0.00004 0.00004 0.00000 0.00000 0.00021 137 2PZ -0.00003 0.00001 0.00000 0.00000 0.00002 138 3S 0.00053 0.00055 0.00025 -0.00034 0.00423 139 3PX 0.00016 0.00026 -0.00011 -0.00011 0.00117 140 3PY -0.00033 -0.00032 -0.00007 0.00004 -0.00147 141 3PZ -0.00019 -0.00019 0.00011 0.00004 -0.00135 142 4XX 0.00001 -0.00004 -0.00001 -0.00001 -0.00023 143 4YY 0.00005 -0.00003 0.00002 -0.00002 -0.00011 144 4ZZ 0.00001 -0.00003 -0.00003 0.00002 -0.00019 145 4XY -0.00001 -0.00002 0.00000 -0.00003 0.00002 146 4XZ -0.00002 0.00002 0.00002 0.00000 -0.00003 147 4YZ 0.00002 0.00000 -0.00001 0.00001 0.00007 148 16 H 1S -0.00001 0.00003 -0.00001 0.00000 -0.00001 149 2S 0.00013 0.00010 -0.00012 0.00000 0.00048 150 17 C 1S 0.00000 0.00005 0.00000 0.00003 0.00003 151 2S -0.00001 0.00017 0.00000 0.00007 0.00019 152 2PX 0.00000 0.00007 -0.00002 0.00003 0.00002 153 2PY -0.00002 -0.00005 0.00002 -0.00009 0.00003 154 2PZ 0.00001 0.00005 0.00001 -0.00005 0.00000 155 3S -0.00023 -0.00193 -0.00017 0.00048 -0.00340 156 3PX 0.00000 -0.00008 0.00014 -0.00024 0.00125 157 3PY 0.00012 0.00092 0.00024 -0.00015 0.00162 158 3PZ 0.00004 0.00050 0.00005 -0.00014 0.00085 159 4XX 0.00001 0.00013 -0.00002 0.00006 0.00005 160 4YY 0.00002 0.00004 -0.00003 0.00005 -0.00004 161 4ZZ 0.00000 0.00009 0.00000 0.00008 0.00001 162 4XY 0.00002 -0.00002 -0.00001 0.00002 -0.00006 163 4XZ 0.00001 0.00000 0.00001 -0.00001 -0.00001 164 4YZ 0.00000 -0.00007 -0.00001 0.00001 -0.00003 165 18 H 1S -0.00001 0.00008 -0.00001 0.00001 -0.00005 166 2S 0.00000 -0.00016 -0.00012 0.00009 -0.00060 167 19 H 1S -0.00003 -0.00001 0.00008 0.00003 -0.00011 168 2S -0.00026 0.00006 0.00021 0.00009 -0.00032 169 20 H 1S -0.00005 0.00002 0.00004 -0.00001 0.00011 170 2S -0.00005 0.00011 0.00010 -0.00025 0.00040 171 21 O 1S 0.00000 -0.00003 -0.00011 0.99267 0.00003 172 2S 0.00000 0.00026 -0.00006 0.02538 0.00017 173 2PX 0.00000 -0.00004 0.00000 -0.00011 -0.00001 174 2PY 0.00000 0.00001 0.00001 0.00085 0.00002 175 2PZ 0.00000 -0.00003 -0.00002 0.00080 0.00000 176 3S 0.00005 -0.00162 0.00029 0.01597 -0.00122 177 3PX -0.00008 0.00031 -0.00002 -0.00020 0.00033 178 3PY 0.00003 -0.00039 -0.00004 0.00157 -0.00036 179 3PZ 0.00000 -0.00008 0.00027 0.00151 -0.00010 180 4XX 0.00000 0.00013 -0.00001 -0.00836 0.00008 181 4YY 0.00001 0.00010 -0.00006 -0.00804 0.00006 182 4ZZ 0.00000 0.00009 0.00003 -0.00807 0.00011 183 4XY -0.00001 0.00001 0.00001 -0.00006 0.00004 184 4XZ -0.00001 -0.00002 -0.00002 -0.00004 0.00005 185 4YZ -0.00001 -0.00006 0.00000 0.00038 0.00001 186 22 O 1S -0.00004 -0.00004 0.99265 0.00010 -0.00010 187 2S 0.00002 -0.00010 0.02537 -0.00003 0.00065 188 2PX 0.00002 0.00001 -0.00092 0.00000 -0.00004 189 2PY 0.00004 0.00000 0.00059 0.00001 -0.00006 190 2PZ 0.00000 0.00001 -0.00053 0.00001 0.00000 191 3S 0.00023 0.00052 0.01598 0.00015 -0.00444 192 3PX -0.00033 -0.00007 -0.00137 0.00001 0.00230 193 3PY -0.00033 0.00012 0.00109 0.00001 -0.00036 194 3PZ 0.00008 -0.00011 -0.00105 -0.00008 0.00086 195 4XX -0.00009 -0.00002 -0.00808 0.00000 -0.00002 196 4YY -0.00006 -0.00003 -0.00827 -0.00003 0.00048 197 4ZZ -0.00001 -0.00005 -0.00830 0.00002 0.00042 198 4XY -0.00002 0.00000 -0.00025 -0.00002 0.00015 199 4XZ -0.00001 0.00001 0.00023 -0.00003 -0.00023 200 4YZ 0.00004 -0.00002 -0.00020 -0.00001 0.00011 6 7 8 9 10 O O O O O Eigenvalues -- -10.30653 -10.25663 -10.22935 -10.22702 -10.21806 1 1 C 1S -0.00007 -0.00006 -0.00001 0.99326 -0.00822 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-0.00801 0.00000 0.00000 0.00000 -0.00004 198 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 199 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 197 198 199 200 196 4YY 0.00157 197 4ZZ -0.00007 0.00149 198 4XY 0.00000 0.00000 0.00123 199 4XZ 0.00000 0.00000 0.00000 0.00124 200 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 Gross orbital populations: 1 1 1 C 1S 1.99265 2 2S 0.68495 3 2PX 0.69085 4 2PY 0.69448 5 2PZ 0.70399 6 3S 0.61165 7 3PX 0.28454 8 3PY 0.26938 9 3PZ 0.30336 10 4XX -0.00018 11 4YY 0.00070 12 4ZZ 0.00047 13 4XY 0.00621 14 4XZ 0.01085 15 4YZ 0.00952 16 2 C 1S 1.99265 17 2S 0.68834 18 2PX 0.67269 19 2PY 0.69178 20 2PZ 0.73098 21 3S 0.60225 22 3PX 0.25619 23 3PY 0.27070 24 3PZ 0.30096 25 4XX -0.00128 26 4YY -0.00477 27 4ZZ 0.00892 28 4XY 0.01050 29 4XZ 0.00492 30 4YZ 0.00933 31 3 C 1S 1.99214 32 2S 0.73333 33 2PX 0.62541 34 2PY 0.67694 35 2PZ 0.62981 36 3S 0.27840 37 3PX 0.15617 38 3PY 0.10181 39 3PZ 0.07151 40 4XX -0.01030 41 4YY 0.00353 42 4ZZ 0.01050 43 4XY 0.02382 44 4XZ 0.02814 45 4YZ 0.02240 46 4 O 1S 1.99225 47 2S 0.90079 48 2PX 0.93482 49 2PY 0.99688 50 2PZ 0.98958 51 3S 0.98689 52 3PX 0.50409 53 3PY 0.58267 54 3PZ 0.54589 55 4XX 0.00156 56 4YY -0.00472 57 4ZZ -0.00155 58 4XY 0.00681 59 4XZ 0.00659 60 4YZ 0.00465 61 5 C 1S 1.99213 62 2S 0.73008 63 2PX 0.66212 64 2PY 0.68471 65 2PZ 0.58270 66 3S 0.27579 67 3PX -0.00171 68 3PY 0.14681 69 3PZ 0.21552 70 4XX 0.02039 71 4YY 0.00198 72 4ZZ -0.01664 73 4XY 0.03059 74 4XZ 0.02422 75 4YZ 0.01382 76 6 O 1S 1.99223 77 2S 0.89931 78 2PX 0.83438 79 2PY 1.03539 80 2PZ 1.05303 81 3S 0.98771 82 3PX 0.37688 83 3PY 0.60811 84 3PZ 0.64054 85 4XX 0.01414 86 4YY -0.01013 87 4ZZ -0.01094 88 4XY 0.00916 89 4XZ 0.00555 90 4YZ 0.00397 91 7 C 1S 1.99180 92 2S 0.69187 93 2PX 0.65898 94 2PY 0.65815 95 2PZ 0.75539 96 3S 0.58082 97 3PX 0.25903 98 3PY 0.24544 99 3PZ 0.33001 100 4XX 0.00091 101 4YY 0.00629 102 4ZZ 0.00595 103 4XY 0.01694 104 4XZ 0.01435 105 4YZ 0.00560 106 8 H 1S 0.53293 107 2S 0.30758 108 9 H 1S 0.52711 109 2S 0.28732 110 10 H 1S 0.52933 111 2S 0.30414 112 11 C 1S 1.99181 113 2S 0.68860 114 2PX 0.62988 115 2PY 0.72143 116 2PZ 0.72144 117 3S 0.58606 118 3PX 0.23173 119 3PY 0.30168 120 3PZ 0.30437 121 4XX 0.00582 122 4YY 0.00722 123 4ZZ 0.00921 124 4XY 0.01373 125 4XZ 0.00970 126 4YZ 0.00584 127 12 H 1S 0.52963 128 2S 0.28659 129 13 H 1S 0.53264 130 2S 0.30815 131 14 H 1S 0.53176 132 2S 0.30278 133 15 C 1S 1.99202 134 2S 0.71077 135 2PX 0.75674 136 2PY 0.64185 137 2PZ 0.64083 138 3S 0.54380 139 3PX 0.22113 140 3PY 0.28432 141 3PZ 0.29868 142 4XX 0.00590 143 4YY -0.01008 144 4ZZ -0.00801 145 4XY 0.00900 146 4XZ 0.01152 147 4YZ 0.00618 148 16 H 1S 0.52758 149 2S 0.33106 150 17 C 1S 1.99198 151 2S 0.71572 152 2PX 0.75282 153 2PY 0.65843 154 2PZ 0.62872 155 3S 0.53708 156 3PX 0.19037 157 3PY 0.28044 158 3PZ 0.28881 159 4XX 0.00387 160 4YY -0.00298 161 4ZZ -0.01246 162 4XY 0.01221 163 4XZ 0.00818 164 4YZ 0.00630 165 18 H 1S 0.52775 166 2S 0.32677 167 19 H 1S 0.53172 168 2S 0.31156 169 20 H 1S 0.52669 170 2S 0.30032 171 21 O 1S 1.99246 172 2S 0.90048 173 2PX 1.00215 174 2PY 0.92749 175 2PZ 0.94821 176 3S 1.05116 177 3PX 0.63320 178 3PY 0.49894 179 3PZ 0.54269 180 4XX -0.01327 181 4YY -0.00550 182 4ZZ -0.00669 183 4XY 0.00456 184 4XZ 0.00415 185 4YZ 0.00842 186 22 O 1S 1.99242 187 2S 0.90504 188 2PX 0.99456 189 2PY 0.99881 190 2PZ 0.88380 191 3S 1.04313 192 3PX 0.52808 193 3PY 0.57012 194 3PZ 0.53352 195 4XX -0.00672 196 4YY -0.00969 197 4ZZ -0.00752 198 4XY 0.00717 199 4XZ 0.00698 200 4YZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.392710 0.260661 -0.025144 0.001828 0.293682 -0.090890 2 C 0.260661 5.297725 0.341345 -0.100470 -0.022667 0.002068 3 C -0.025144 0.341345 4.304406 0.276622 0.005994 -0.000050 4 O 0.001828 -0.100470 0.276622 8.220791 -0.000899 -0.000002 5 C 0.293682 -0.022667 0.005994 -0.000899 4.333191 0.257560 6 O -0.090890 0.002068 -0.000050 -0.000002 0.257560 8.233635 7 C -0.000151 0.008870 -0.023282 0.211067 -0.000037 0.000000 8 H 0.000002 -0.000044 0.004833 -0.032488 -0.000002 0.000000 9 H 0.000020 -0.000225 -0.003849 -0.031381 0.000062 0.000001 10 H -0.000003 -0.000183 -0.005688 -0.031525 -0.000002 0.000000 11 C 0.003966 0.000257 0.000000 0.000000 -0.023418 0.209600 12 H -0.000004 -0.000005 0.000000 0.000000 0.002520 -0.031916 13 H 0.002219 -0.000034 0.000000 0.000000 -0.008192 -0.030197 14 H -0.000464 -0.000040 0.000010 0.000000 -0.003918 -0.032041 15 C 0.336949 -0.084549 -0.002145 -0.000173 -0.025737 0.000337 16 H -0.050947 0.013254 -0.000163 -0.000003 -0.000252 -0.000005 17 C -0.095110 0.313482 -0.028042 0.010847 -0.005632 0.000226 18 H 0.013629 -0.044739 -0.000472 0.000790 0.000017 0.000003 19 H 0.329061 -0.022891 -0.000201 -0.000037 -0.030526 -0.000925 20 H -0.017591 0.340845 -0.033148 0.002097 0.001152 -0.000013 21 O -0.000913 -0.064950 0.516520 -0.077905 0.001706 -0.000005 22 O -0.090093 -0.003546 0.016064 -0.001971 0.587918 -0.078064 7 8 9 10 11 12 1 C -0.000151 0.000002 0.000020 -0.000003 0.003966 -0.000004 2 C 0.008870 -0.000044 -0.000225 -0.000183 0.000257 -0.000005 3 C -0.023282 0.004833 -0.003849 -0.005688 0.000000 0.000000 4 O 0.211067 -0.032488 -0.031381 -0.031525 0.000000 0.000000 5 C -0.000037 -0.000002 0.000062 -0.000002 -0.023418 0.002520 6 O 0.000000 0.000000 0.000001 0.000000 0.209600 -0.031916 7 C 4.898653 0.376317 0.376188 0.370335 0.000000 0.000000 8 H 0.376317 0.553898 -0.030267 -0.032395 0.000000 0.000000 9 H 0.376188 -0.030267 0.533906 -0.036028 0.000000 0.000000 10 H 0.370335 -0.032395 -0.036028 0.561340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.914295 0.386339 12 H 0.000000 0.000000 0.000000 0.000000 0.386339 0.521248 13 H 0.000000 0.000000 0.000000 0.000000 0.364797 -0.030783 14 H 0.000000 0.000000 0.000000 0.000000 0.367430 -0.031378 15 C -0.000041 0.000002 0.000007 -0.000003 -0.000497 0.000000 16 H -0.000001 0.000000 0.000000 0.000000 -0.000083 -0.000004 17 C -0.000493 -0.000074 0.000014 0.000015 0.000009 0.000001 18 H -0.000048 0.000002 0.000002 0.000003 -0.000001 0.000000 19 H 0.000003 0.000000 -0.000001 0.000000 0.002444 0.000274 20 H -0.000194 0.000005 -0.000015 0.000034 -0.000010 0.000000 21 O 0.004898 0.000729 0.004124 0.007544 0.000001 0.000000 22 O -0.000542 -0.000017 0.001875 0.000020 0.003384 -0.000063 13 14 15 16 17 18 1 C 0.002219 -0.000464 0.336949 -0.050947 -0.095110 0.013629 2 C -0.000034 -0.000040 -0.084549 0.013254 0.313482 -0.044739 3 C 0.000000 0.000010 -0.002145 -0.000163 -0.028042 -0.000472 4 O 0.000000 0.000000 -0.000173 -0.000003 0.010847 0.000790 5 C -0.008192 -0.003918 -0.025737 -0.000252 -0.005632 0.000017 6 O -0.030197 -0.032041 0.000337 -0.000005 0.000226 0.000003 7 C 0.000000 0.000000 -0.000041 -0.000001 -0.000493 -0.000048 8 H 0.000000 0.000000 0.000002 0.000000 -0.000074 0.000002 9 H 0.000000 0.000000 0.000007 0.000000 0.000014 0.000002 10 H 0.000000 0.000000 -0.000003 0.000000 0.000015 0.000003 11 C 0.364797 0.367430 -0.000497 -0.000083 0.000009 -0.000001 12 H -0.030783 -0.031378 0.000000 -0.000004 0.000001 0.000000 13 H 0.584461 -0.042353 0.001246 0.000871 -0.000073 0.000000 14 H -0.042353 0.574702 -0.000152 -0.000001 0.000014 0.000000 15 C 0.001246 -0.000152 4.936821 0.359673 0.666030 -0.051767 16 H 0.000871 -0.000001 0.359673 0.583835 -0.045191 -0.002625 17 C -0.000073 0.000014 0.666030 -0.045191 4.898742 0.366543 18 H 0.000000 0.000000 -0.051767 -0.002625 0.366543 0.573004 19 H -0.001085 0.002784 -0.025361 0.000637 -0.000663 -0.000480 20 H 0.000000 0.000000 -0.006133 -0.000505 -0.025803 0.000670 21 O 0.000000 -0.000001 0.000240 0.000003 0.002883 -0.000010 22 O -0.000083 -0.000054 -0.000097 0.000150 0.001776 -0.000005 19 20 21 22 1 C 0.329061 -0.017591 -0.000913 -0.090093 2 C -0.022891 0.340845 -0.064950 -0.003546 3 C -0.000201 -0.033148 0.516520 0.016064 4 O -0.000037 0.002097 -0.077905 -0.001971 5 C -0.030526 0.001152 0.001706 0.587918 6 O -0.000925 -0.000013 -0.000005 -0.078064 7 C 0.000003 -0.000194 0.004898 -0.000542 8 H 0.000000 0.000005 0.000729 -0.000017 9 H -0.000001 -0.000015 0.004124 0.001875 10 H 0.000000 0.000034 0.007544 0.000020 11 C 0.002444 -0.000010 0.000001 0.003384 12 H 0.000274 0.000000 0.000000 -0.000063 13 H -0.001085 0.000000 0.000000 -0.000083 14 H 0.002784 0.000000 -0.000001 -0.000054 15 C -0.025361 -0.006133 0.000240 -0.000097 16 H 0.000637 -0.000505 0.000003 0.000150 17 C -0.000663 -0.025803 0.002883 0.001776 18 H -0.000480 0.000670 -0.000010 -0.000005 19 H 0.587692 -0.000148 0.000082 0.002629 20 H -0.000148 0.564851 0.000554 0.000360 21 O 0.000082 0.000554 8.096990 -0.004031 22 O 0.002629 0.000360 -0.004031 8.008093 Mulliken charges: 1 1 C -0.263418 2 C -0.234162 3 C 0.656389 4 O -0.447189 5 C 0.637481 6 O -0.439321 7 C -0.221545 8 H 0.159498 9 H 0.185567 10 H 0.166538 11 C -0.228514 12 H 0.183773 13 H 0.159207 14 H 0.165463 15 C -0.104650 16 H 0.141357 17 C -0.059502 18 H 0.145483 19 H 0.156715 20 H 0.172993 21 O -0.488457 22 O -0.443704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.106703 2 C -0.061169 3 C 0.656389 4 O -0.447189 5 C 0.637481 6 O -0.439321 7 C 0.290058 11 C 0.279928 15 C 0.036707 17 C 0.085981 21 O -0.488457 22 O -0.443704 APT charges: 1 1 C -0.052792 2 C -0.002794 3 C 1.124020 4 O -0.829162 5 C 1.172531 6 O -0.849058 7 C 0.491705 8 H -0.013646 9 H -0.006696 10 H -0.025578 11 C 0.487197 12 H -0.002166 13 H -0.034872 14 H -0.035481 15 C -0.008745 16 H 0.032083 17 C 0.013418 18 H 0.043801 19 H -0.033815 20 H -0.027264 21 O -0.713080 22 O -0.729606 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.086606 2 C -0.030057 3 C 1.124020 4 O -0.829162 5 C 1.172531 6 O -0.849058 7 C 0.445784 11 C 0.414678 15 C 0.023338 17 C 0.057218 21 O -0.713080 22 O -0.729606 Electronic spatial extent (au): = 2136.6112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2375 Y= 3.4966 Z= -0.2962 Tot= 4.1618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9588 YY= -70.6355 ZZ= -71.4615 XY= -1.8923 XZ= 5.8948 YZ= -0.4408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.7265 YY= -5.9502 ZZ= -6.7762 XY= -1.8923 XZ= 5.8948 YZ= -0.4408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4299 YYY= -3.2059 ZZZ= 3.7895 XYY= 7.9024 XXY= -10.4810 XXZ= 5.3677 XZZ= -3.7229 YZZ= 3.7126 YYZ= 3.6387 XYZ= -11.5885 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1520.6261 YYYY= -617.1671 ZZZZ= -282.1793 XXXY= -5.5789 XXXZ= 37.2912 YYYX= 10.0228 YYYZ= 12.8810 ZZZX= 9.4285 ZZZY= -8.6239 XXYY= -395.9086 XXZZ= -342.2312 YYZZ= -149.6736 XXYZ= -5.2065 YYXZ= 4.9347 ZZXY= 5.4762 N-N= 7.257137292158D+02 E-N=-2.880824956828D+03 KE= 6.062431438760D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.193876 29.024027 2 O -19.183643 29.024148 3 O -19.133192 29.025510 4 O -19.122896 29.026213 5 O -10.319209 15.887842 6 O -10.306527 15.887650 7 O -10.256632 15.884306 8 O -10.229345 15.884147 9 O -10.227020 15.888298 10 O -10.218057 15.888122 11 O -10.210271 15.880143 12 O -10.206307 15.882818 13 O -1.099267 2.492868 14 O -1.091608 2.489846 15 O -1.018348 2.747707 16 O -1.003190 2.808925 17 O -0.883594 1.479422 18 O -0.739279 1.697759 19 O -0.734384 1.685743 20 O -0.703818 1.577139 21 O -0.677474 1.561864 22 O -0.580637 1.728170 23 O -0.569556 1.661168 24 O -0.545912 1.497968 25 O -0.530166 1.459038 26 O -0.515010 1.230568 27 O -0.488425 1.303261 28 O -0.476393 1.573118 29 O -0.467288 1.483975 30 O -0.464333 1.671287 31 O -0.450534 1.976365 32 O -0.425243 1.636975 33 O -0.420472 1.692317 34 O -0.405369 1.497724 35 O -0.394416 1.538882 36 O -0.382550 1.510258 37 O -0.359763 1.814572 38 O -0.349390 1.847751 39 O -0.340808 1.805354 40 O -0.335939 1.896264 41 O -0.299883 2.200783 42 O -0.288772 2.248321 43 O -0.287069 1.890004 44 O -0.265810 2.268017 45 O -0.251576 1.964938 46 V -0.011182 1.774692 47 V 0.009295 1.700931 48 V 0.024843 2.079104 49 V 0.079740 1.026242 50 V 0.098845 1.335800 51 V 0.117264 1.835913 52 V 0.122538 1.425608 53 V 0.126548 1.218121 54 V 0.134535 1.205797 55 V 0.143524 1.582405 56 V 0.145168 1.381716 57 V 0.162696 1.195722 58 V 0.167263 1.081381 59 V 0.178386 1.497966 60 V 0.182255 1.168512 61 V 0.195185 1.539258 62 V 0.203085 1.500284 63 V 0.214339 2.055306 64 V 0.284478 2.278957 65 V 0.288800 2.119863 66 V 0.313342 2.017991 67 V 0.346406 2.206686 68 V 0.380552 2.184955 69 V 0.390900 2.156747 70 V 0.464341 2.124240 71 V 0.472470 2.074915 72 V 0.492954 2.059739 73 V 0.507938 2.209738 74 V 0.520960 2.243294 75 V 0.533740 2.103408 76 V 0.538328 2.027600 77 V 0.545862 2.027124 78 V 0.555230 2.044393 79 V 0.575749 2.088774 80 V 0.582872 2.116996 81 V 0.592044 2.242792 82 V 0.596118 2.194902 83 V 0.622516 2.319244 84 V 0.648168 3.041435 85 V 0.660869 2.173107 86 V 0.673989 3.032858 87 V 0.693836 2.338787 88 V 0.712846 2.343846 89 V 0.726976 2.245302 90 V 0.742735 2.507345 91 V 0.772655 2.343912 92 V 0.786505 2.348925 93 V 0.796790 2.540650 94 V 0.831133 2.687955 95 V 0.841091 2.620000 96 V 0.847859 2.630120 97 V 0.852078 2.708647 98 V 0.854785 2.705416 99 V 0.864663 2.525980 100 V 0.875271 2.501237 101 V 0.886152 2.575060 102 V 0.890360 2.600795 103 V 0.903809 2.588319 104 V 0.937037 2.586417 105 V 0.949479 2.651924 106 V 0.953811 2.682495 107 V 0.983954 2.715592 108 V 0.988244 2.754779 109 V 0.990666 3.060349 110 V 1.007298 2.798214 111 V 1.035515 2.617208 112 V 1.060052 2.964783 113 V 1.093278 2.991822 114 V 1.102922 2.762644 115 V 1.124737 3.178935 116 V 1.138976 2.764207 117 V 1.174162 2.959899 118 V 1.215130 2.813475 119 V 1.279269 2.630831 120 V 1.290658 2.685219 121 V 1.334125 2.795218 122 V 1.358576 2.506354 123 V 1.381023 2.823761 124 V 1.407352 2.691045 125 V 1.414389 2.703453 126 V 1.461751 2.690867 127 V 1.478484 2.784985 128 V 1.488130 2.676785 129 V 1.518318 2.823346 130 V 1.529340 2.719438 131 V 1.600784 2.967174 132 V 1.609121 3.093566 133 V 1.640138 2.940634 134 V 1.653173 2.875830 135 V 1.674270 2.942988 136 V 1.690508 3.034960 137 V 1.723885 3.085366 138 V 1.741085 2.989165 139 V 1.777475 3.188974 140 V 1.810223 3.273124 141 V 1.818623 3.194804 142 V 1.828835 3.004331 143 V 1.864535 3.122468 144 V 1.878644 3.315867 145 V 1.931271 3.243954 146 V 1.957725 3.423555 147 V 1.969795 3.443049 148 V 1.991036 3.263044 149 V 2.010760 3.701672 150 V 2.023876 3.781114 151 V 2.039203 3.590250 152 V 2.043521 3.541373 153 V 2.068792 3.546940 154 V 2.083642 3.583879 155 V 2.112894 3.461432 156 V 2.119864 3.522918 157 V 2.127793 3.541588 158 V 2.149380 3.670214 159 V 2.180346 3.545411 160 V 2.197650 3.606522 161 V 2.232160 3.652441 162 V 2.251853 3.623873 163 V 2.265618 3.677625 164 V 2.303252 3.727526 165 V 2.322368 3.693819 166 V 2.353494 3.673192 167 V 2.375123 3.849125 168 V 2.409413 3.847513 169 V 2.443847 3.913571 170 V 2.459244 3.870973 171 V 2.533759 4.206448 172 V 2.567265 4.061124 173 V 2.575553 4.146917 174 V 2.621292 4.146774 175 V 2.638072 4.103267 176 V 2.661622 4.338890 177 V 2.689034 4.242447 178 V 2.705733 4.487852 179 V 2.763449 4.518507 180 V 2.791783 4.851419 181 V 2.861603 4.488757 182 V 2.905838 4.715788 183 V 2.936207 4.757989 184 V 2.984923 5.010278 185 V 3.045372 5.007605 186 V 3.069788 5.135019 187 V 3.162106 4.842627 188 V 3.165856 4.882873 189 V 3.979632 10.553519 190 V 4.014167 10.516592 191 V 4.082823 10.345179 192 V 4.203864 10.462078 193 V 4.225472 10.426683 194 V 4.276491 10.399889 195 V 4.295550 10.920791 196 V 4.326749 10.449241 197 V 4.403675 11.026928 198 V 4.514066 10.834208 199 V 4.595734 10.940757 200 V 4.830068 11.348274 Total kinetic energy from orbitals= 6.062431438760D+02 Exact polarizability: 114.613 -0.985 81.034 3.384 4.228 73.333 Approx polarizability: 155.996 -0.649 119.364 4.889 8.921 116.724 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2874 -0.0010 -0.0009 -0.0005 0.9721 4.2350 Low frequencies --- 15.8719 60.0232 100.0734 Diagonal vibrational polarizability: 145.1506081 52.1812278 278.2984875 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 15.7746 60.0230 100.0731 Red. masses -- 5.1663 4.1897 3.5138 Frc consts -- 0.0008 0.0089 0.0207 IR Inten -- 3.6176 3.9329 3.6423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 -0.01 -0.04 -0.04 0.01 -0.03 -0.10 2 6 0.00 -0.02 -0.06 0.01 -0.06 0.06 0.03 0.00 0.07 3 6 0.05 0.03 -0.02 0.03 -0.05 0.06 0.04 0.01 0.02 4 8 -0.08 -0.01 0.09 0.11 0.05 -0.01 0.02 -0.10 0.04 5 6 0.01 -0.06 -0.07 -0.07 -0.03 -0.04 0.00 0.03 0.03 6 8 -0.03 0.05 0.09 -0.11 0.05 -0.03 -0.02 0.11 0.18 7 6 -0.07 0.01 0.14 0.27 0.19 -0.11 0.05 -0.11 -0.10 8 1 -0.18 -0.02 0.23 0.33 0.27 -0.18 -0.02 -0.26 0.00 9 1 -0.06 -0.01 0.03 0.43 0.11 -0.05 0.08 -0.16 -0.32 10 1 0.04 0.09 0.21 0.19 0.27 -0.18 0.11 0.09 -0.08 11 6 -0.05 0.16 0.26 -0.07 0.14 0.01 0.02 -0.05 -0.07 12 1 -0.07 0.25 0.40 -0.11 0.22 0.03 0.00 0.05 0.03 13 1 0.11 0.17 0.28 0.02 0.15 0.02 0.01 0.05 -0.37 14 1 -0.22 0.16 0.25 -0.11 0.14 0.01 0.10 -0.36 -0.07 15 6 -0.04 -0.05 -0.08 -0.06 -0.05 -0.03 -0.15 0.00 -0.13 16 1 -0.06 -0.06 -0.10 -0.10 -0.03 -0.08 -0.26 0.02 -0.26 17 6 -0.05 -0.01 -0.07 -0.03 -0.08 0.07 -0.10 -0.03 0.09 18 1 -0.08 0.02 -0.08 -0.04 -0.10 0.13 -0.15 -0.05 0.21 19 1 0.02 -0.09 -0.08 0.04 -0.04 -0.08 0.08 -0.14 -0.18 20 1 0.01 -0.04 -0.06 0.07 -0.03 0.08 0.09 0.08 0.10 21 8 0.20 0.10 -0.07 0.00 -0.10 0.11 0.06 0.10 -0.08 22 8 0.04 -0.16 -0.22 -0.10 -0.08 -0.04 0.01 0.07 0.06 4 5 6 A A A Frequencies -- 108.8027 129.0346 145.6012 Red. masses -- 3.4799 2.0424 1.7680 Frc consts -- 0.0243 0.0200 0.0221 IR Inten -- 0.6615 0.3401 0.0494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.11 0.01 0.00 0.01 -0.01 -0.02 0.00 2 6 -0.03 -0.06 -0.06 0.00 0.02 -0.01 0.00 -0.02 0.00 3 6 0.02 -0.01 -0.05 0.00 0.01 -0.02 0.03 0.00 -0.02 4 8 -0.09 -0.02 0.03 0.02 0.05 -0.04 -0.02 -0.04 0.03 5 6 -0.07 -0.01 0.08 0.01 -0.01 -0.01 -0.02 0.00 0.03 6 8 -0.10 0.04 0.07 -0.03 0.09 0.14 -0.01 -0.04 -0.06 7 6 0.05 0.10 -0.01 -0.04 0.02 0.05 0.02 -0.01 -0.01 8 1 -0.17 0.01 0.16 0.23 0.24 -0.20 0.38 0.25 -0.33 9 1 0.19 -0.03 -0.32 -0.11 0.14 0.51 0.04 0.07 0.53 10 1 0.23 0.41 0.09 -0.29 -0.36 -0.10 -0.34 -0.35 -0.23 11 6 -0.04 -0.04 -0.13 0.02 -0.04 -0.10 -0.02 0.03 0.03 12 1 -0.06 -0.04 -0.20 -0.01 0.03 -0.04 -0.02 0.00 -0.02 13 1 -0.12 -0.01 -0.22 -0.01 0.05 -0.35 -0.01 -0.01 0.14 14 1 0.11 -0.12 -0.11 0.12 -0.30 -0.09 -0.04 0.15 0.02 15 6 0.13 -0.01 0.10 0.02 -0.04 0.05 -0.01 0.00 -0.02 16 1 0.23 0.00 0.20 0.04 -0.07 0.09 -0.02 0.02 -0.05 17 6 0.09 0.00 -0.09 0.01 -0.01 0.02 -0.01 -0.01 -0.01 18 1 0.14 0.01 -0.22 0.01 -0.01 0.02 -0.01 -0.01 -0.01 19 1 -0.08 0.07 0.17 0.00 0.03 0.03 0.01 -0.04 -0.01 20 1 -0.11 -0.13 -0.09 -0.01 0.03 0.00 -0.01 -0.02 0.00 21 8 0.16 0.06 -0.10 -0.03 -0.01 0.01 0.10 0.07 -0.08 22 8 -0.10 -0.06 0.07 0.02 -0.08 -0.10 -0.05 0.03 0.11 7 8 9 A A A Frequencies -- 177.2210 190.0729 204.3411 Red. masses -- 4.4254 3.9669 1.1640 Frc consts -- 0.0819 0.0844 0.0286 IR Inten -- 0.5947 2.5610 0.8479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 -0.01 0.04 -0.03 0.11 0.00 0.00 -0.01 2 6 -0.01 -0.02 0.02 0.00 0.04 0.03 0.01 0.00 0.00 3 6 -0.07 -0.10 0.08 -0.01 0.04 0.11 0.02 0.01 -0.01 4 8 -0.15 -0.15 0.15 0.01 -0.06 0.10 0.04 0.02 -0.02 5 6 -0.02 0.09 -0.07 0.03 -0.07 0.05 -0.01 0.01 0.00 6 8 0.03 0.00 0.03 0.00 -0.02 0.00 -0.02 0.03 0.06 7 6 0.10 0.05 -0.05 0.04 -0.09 -0.13 0.00 -0.02 0.01 8 1 0.27 0.20 -0.22 0.20 -0.15 -0.22 -0.02 -0.04 0.03 9 1 0.35 -0.05 0.12 0.07 -0.09 -0.11 -0.05 0.00 0.00 10 1 -0.11 0.15 -0.22 -0.13 -0.03 -0.26 0.02 -0.05 0.04 11 6 -0.07 -0.17 0.05 0.07 0.04 -0.06 -0.02 -0.02 0.00 12 1 0.02 -0.32 0.02 0.03 0.05 -0.16 0.05 -0.37 -0.48 13 1 -0.24 -0.19 0.08 0.07 0.03 -0.01 -0.38 -0.19 0.39 14 1 -0.06 -0.11 0.05 0.16 0.10 -0.05 0.27 0.45 0.02 15 6 0.04 0.13 -0.02 -0.02 0.09 -0.03 -0.01 0.00 -0.02 16 1 0.07 0.22 -0.04 -0.04 0.13 -0.08 -0.03 0.01 -0.04 17 6 0.08 0.00 0.00 -0.08 0.23 -0.18 -0.01 0.00 0.00 18 1 0.15 -0.08 0.02 -0.18 0.44 -0.40 -0.02 0.00 0.01 19 1 -0.07 0.17 0.00 0.05 -0.08 0.10 0.01 0.00 -0.02 20 1 0.08 -0.05 0.01 -0.05 -0.16 -0.05 0.01 0.01 0.01 21 8 0.01 -0.04 0.03 -0.07 0.05 0.09 0.01 0.00 0.00 22 8 0.08 0.10 -0.20 0.00 -0.18 -0.03 -0.01 -0.01 -0.02 10 11 12 A A A Frequencies -- 223.8720 297.4678 330.8349 Red. masses -- 3.7641 3.7725 4.5595 Frc consts -- 0.1112 0.1967 0.2940 IR Inten -- 2.6487 7.9330 14.9499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.04 -0.04 0.04 0.12 0.16 -0.04 -0.09 2 6 0.04 0.01 0.04 -0.03 -0.06 0.12 0.14 0.14 -0.03 3 6 0.10 0.05 0.02 -0.02 -0.08 -0.06 0.01 0.03 -0.03 4 8 0.21 0.07 -0.05 0.04 -0.06 -0.11 -0.03 -0.12 0.02 5 6 -0.09 0.02 -0.02 -0.01 0.00 0.09 0.05 -0.02 -0.06 6 8 -0.08 -0.05 -0.04 0.01 -0.05 -0.01 0.00 0.08 -0.02 7 6 0.01 -0.12 0.01 0.08 0.05 0.18 0.12 0.05 0.13 8 1 0.00 -0.24 0.06 -0.10 0.22 0.24 0.02 0.22 0.14 9 1 -0.19 -0.02 -0.04 0.13 0.03 0.23 0.29 -0.03 0.19 10 1 0.06 -0.24 0.06 0.26 -0.01 0.31 0.19 0.12 0.18 11 6 -0.21 -0.18 0.06 0.07 0.02 -0.03 -0.13 -0.10 0.05 12 1 -0.14 -0.13 0.36 0.02 0.09 -0.05 -0.02 -0.23 0.14 13 1 -0.15 -0.11 -0.12 0.13 0.03 -0.03 -0.27 -0.10 0.04 14 1 -0.42 -0.39 0.05 0.09 0.01 -0.03 -0.24 -0.10 0.04 15 6 0.03 0.10 -0.02 -0.07 0.22 -0.09 0.06 -0.10 -0.01 16 1 0.03 0.19 -0.07 -0.13 0.47 -0.32 0.02 -0.27 0.05 17 6 0.04 0.07 -0.03 0.01 0.01 0.06 0.01 0.10 -0.02 18 1 0.04 0.10 -0.09 0.04 0.01 0.03 -0.10 0.20 0.00 19 1 -0.01 0.08 0.03 0.01 -0.08 0.05 0.16 -0.03 -0.09 20 1 0.02 -0.03 0.02 -0.09 -0.02 0.13 0.19 0.14 -0.03 21 8 0.08 0.04 0.03 -0.08 0.00 -0.16 -0.23 0.06 -0.10 22 8 -0.09 -0.01 -0.06 0.02 -0.09 -0.05 -0.08 -0.07 0.09 13 14 15 A A A Frequencies -- 368.2295 456.4479 508.5568 Red. masses -- 4.1554 5.9623 5.2354 Frc consts -- 0.3320 0.7319 0.7978 IR Inten -- 4.5706 9.5429 11.2358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.03 0.05 0.03 0.11 -0.04 -0.08 0.06 2 6 -0.08 -0.04 -0.02 -0.02 0.05 0.03 -0.14 -0.21 0.02 3 6 0.02 -0.06 0.03 0.02 -0.11 -0.12 -0.09 -0.02 0.15 4 8 0.13 -0.10 -0.03 -0.07 -0.06 -0.10 0.08 0.07 0.05 5 6 -0.05 0.03 -0.06 0.13 0.08 0.04 0.13 0.05 0.05 6 8 -0.03 -0.02 0.02 0.10 0.22 -0.13 0.10 0.23 -0.13 7 6 0.15 -0.08 0.13 -0.03 0.01 -0.03 0.02 -0.02 0.02 8 1 0.05 0.02 0.16 -0.07 0.10 -0.03 0.04 -0.10 0.03 9 1 0.17 -0.08 0.17 0.02 -0.01 0.01 -0.07 0.02 -0.02 10 1 0.25 -0.12 0.20 0.00 -0.01 -0.01 0.01 -0.04 0.01 11 6 0.03 0.06 -0.02 -0.11 -0.03 -0.01 -0.12 0.01 -0.03 12 1 -0.03 0.13 -0.06 0.09 -0.24 0.18 0.09 -0.22 0.14 13 1 0.09 0.06 -0.02 -0.33 -0.03 -0.05 -0.34 0.00 -0.06 14 1 0.08 0.06 -0.02 -0.30 -0.08 -0.02 -0.29 -0.03 -0.05 15 6 -0.05 -0.14 0.17 -0.14 0.00 0.11 0.00 -0.03 -0.02 16 1 0.02 -0.29 0.34 -0.21 -0.07 0.07 0.06 0.03 0.00 17 6 -0.16 0.08 -0.13 -0.18 0.14 0.06 0.02 -0.18 -0.10 18 1 -0.23 0.24 -0.29 -0.31 0.31 0.01 0.18 -0.31 -0.13 19 1 -0.12 0.18 0.08 -0.01 -0.07 0.14 -0.10 -0.23 0.08 20 1 -0.06 -0.17 -0.07 -0.12 0.11 0.05 -0.12 -0.36 -0.03 21 8 0.00 0.02 -0.05 0.21 -0.23 0.02 -0.10 0.17 -0.04 22 8 0.07 0.20 -0.07 0.04 -0.07 0.04 0.11 -0.04 0.02 16 17 18 A A A Frequencies -- 579.6334 619.8172 719.1939 Red. masses -- 4.1873 5.3972 2.6809 Frc consts -- 0.8289 1.2216 0.8170 IR Inten -- 6.1708 0.2013 30.2258 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.15 0.09 -0.06 -0.06 0.09 -0.02 -0.03 0.07 2 6 0.12 -0.10 0.19 -0.01 0.13 -0.17 -0.01 -0.06 0.01 3 6 0.00 -0.06 0.01 0.16 0.21 -0.16 0.17 0.14 -0.12 4 8 -0.05 0.05 -0.01 -0.02 -0.08 0.06 -0.03 -0.01 0.07 5 6 -0.03 -0.07 0.00 0.01 -0.04 0.21 -0.03 0.04 -0.08 6 8 -0.12 -0.04 0.00 -0.11 -0.05 -0.03 0.06 0.06 -0.01 7 6 -0.11 0.08 -0.05 0.08 -0.06 0.03 0.01 0.00 0.01 8 1 -0.07 0.02 -0.05 0.08 0.02 0.01 0.06 -0.03 -0.02 9 1 -0.13 0.09 -0.08 0.18 -0.10 0.06 0.03 -0.02 -0.02 10 1 -0.14 0.08 -0.07 0.06 0.01 0.01 -0.05 0.05 -0.04 11 6 -0.15 0.04 -0.05 -0.17 0.07 -0.09 0.09 -0.03 0.04 12 1 -0.17 0.07 -0.07 -0.18 0.09 -0.09 0.11 -0.06 0.06 13 1 -0.09 0.04 -0.04 -0.13 0.07 -0.07 0.03 -0.03 0.02 14 1 -0.10 0.05 -0.05 -0.15 0.07 -0.08 0.05 -0.04 0.03 15 6 0.06 -0.07 -0.01 -0.03 0.03 -0.07 0.00 -0.06 0.06 16 1 -0.13 0.13 -0.35 0.04 -0.01 0.03 -0.19 0.43 -0.47 17 6 0.04 0.06 0.03 0.01 -0.08 0.02 0.00 -0.12 0.00 18 1 -0.18 0.43 -0.30 0.11 -0.30 0.27 -0.13 0.23 -0.45 19 1 0.29 -0.05 -0.01 -0.18 -0.28 0.15 -0.01 0.12 0.09 20 1 0.05 -0.11 0.18 -0.28 0.24 -0.15 -0.26 0.07 0.05 21 8 -0.02 -0.01 -0.06 -0.05 -0.05 0.09 -0.07 -0.03 0.02 22 8 0.16 0.15 -0.05 0.23 0.03 -0.03 -0.09 0.04 -0.03 19 20 21 A A A Frequencies -- 723.4961 803.3581 833.5866 Red. masses -- 5.4038 3.2617 2.7373 Frc consts -- 1.6666 1.2403 1.1207 IR Inten -- 11.9852 30.5024 14.2494 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.05 0.00 0.03 0.03 0.09 -0.12 0.05 2 6 0.13 -0.06 0.01 0.06 -0.09 0.03 -0.08 -0.07 0.13 3 6 0.07 -0.04 0.00 0.18 -0.04 -0.07 0.02 0.14 -0.04 4 8 0.00 0.04 0.05 0.01 0.09 0.15 -0.04 -0.10 -0.11 5 6 -0.15 0.32 0.35 0.04 -0.07 -0.12 -0.03 -0.01 -0.09 6 8 0.05 -0.03 -0.07 -0.01 0.00 0.02 0.01 0.03 0.00 7 6 -0.04 0.04 -0.01 -0.03 0.04 0.00 -0.02 0.00 -0.02 8 1 0.03 -0.06 -0.03 0.16 -0.22 -0.03 -0.15 0.22 0.00 9 1 -0.08 0.05 -0.06 -0.12 0.06 -0.13 0.09 -0.03 0.09 10 1 -0.10 0.06 -0.06 -0.19 0.11 -0.12 0.10 -0.03 0.07 11 6 0.09 -0.05 0.03 -0.02 0.01 0.00 0.05 -0.02 0.03 12 1 0.07 -0.01 0.03 -0.02 0.00 -0.01 0.06 -0.04 0.02 13 1 0.12 -0.04 0.03 -0.01 0.01 0.00 0.03 -0.02 0.02 14 1 0.07 -0.03 0.03 0.00 0.01 0.00 0.04 -0.02 0.02 15 6 -0.02 -0.13 -0.08 -0.09 0.15 0.05 0.00 0.07 -0.05 16 1 0.01 -0.58 0.23 0.18 -0.15 0.55 0.16 -0.30 0.36 17 6 -0.05 0.02 -0.04 -0.08 0.03 -0.07 0.02 0.07 -0.03 18 1 -0.10 -0.07 0.23 0.12 -0.35 0.32 0.24 -0.30 0.26 19 1 0.12 -0.21 -0.02 0.10 -0.01 -0.06 0.27 -0.23 -0.11 20 1 0.09 -0.18 -0.04 0.04 -0.19 -0.01 -0.32 -0.22 0.05 21 8 -0.05 -0.01 -0.06 -0.08 -0.09 -0.13 0.02 0.03 0.11 22 8 -0.09 -0.01 -0.16 0.01 0.01 0.04 -0.05 0.06 -0.03 22 23 24 A A A Frequencies -- 895.1045 922.5323 935.2382 Red. masses -- 3.4607 3.8074 1.8485 Frc consts -- 1.6337 1.9092 0.9526 IR Inten -- 8.2222 7.2910 3.7779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.07 0.02 0.26 -0.02 0.23 0.07 -0.07 -0.05 2 6 -0.14 0.01 0.03 0.00 0.05 -0.23 -0.10 0.03 -0.01 3 6 -0.01 -0.04 -0.05 -0.14 -0.07 0.05 -0.05 -0.01 -0.04 4 8 0.01 0.08 0.09 0.00 0.07 0.02 -0.01 0.07 0.05 5 6 -0.02 -0.04 -0.04 -0.02 -0.01 -0.10 -0.01 0.02 0.02 6 8 0.02 0.05 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 7 6 0.06 -0.05 0.03 0.06 -0.06 0.02 0.07 -0.06 0.03 8 1 0.17 -0.21 0.01 0.08 -0.10 0.02 0.12 -0.13 0.02 9 1 -0.02 -0.01 -0.05 0.02 -0.04 0.00 0.02 -0.04 -0.02 10 1 -0.04 -0.01 -0.05 0.03 -0.04 0.00 0.01 -0.03 -0.02 11 6 0.04 0.00 0.01 0.02 -0.02 0.02 0.00 -0.01 0.00 12 1 0.08 -0.05 0.04 -0.02 0.03 -0.01 -0.01 0.00 -0.01 13 1 -0.03 -0.01 0.00 0.06 -0.02 0.02 0.02 -0.01 0.01 14 1 0.00 -0.02 0.01 0.06 -0.01 0.02 0.01 0.01 0.00 15 6 0.13 -0.11 -0.15 -0.07 0.02 0.01 -0.02 0.10 -0.02 16 1 -0.07 -0.27 -0.28 -0.30 0.10 -0.31 0.18 -0.22 0.42 17 6 0.11 0.22 0.10 -0.04 -0.04 0.03 0.04 -0.06 0.09 18 1 0.00 0.12 0.49 0.02 -0.26 0.35 -0.08 0.38 -0.55 19 1 -0.29 -0.02 0.16 0.19 -0.04 0.28 0.20 -0.22 -0.18 20 1 -0.41 -0.06 -0.01 -0.29 -0.15 -0.32 -0.12 0.21 0.06 21 8 0.00 -0.06 -0.07 0.02 0.01 -0.02 0.01 -0.03 -0.03 22 8 -0.01 0.02 0.00 -0.05 0.07 -0.03 -0.01 0.01 -0.02 25 26 27 A A A Frequencies -- 954.1065 990.7089 1035.1587 Red. masses -- 2.6415 2.5038 1.9160 Frc consts -- 1.4168 1.4479 1.2097 IR Inten -- 12.7200 8.4081 9.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.18 0.08 0.22 0.01 -0.01 0.04 0.08 2 6 -0.13 -0.03 0.05 -0.08 -0.13 0.00 0.03 0.09 0.14 3 6 -0.01 0.02 -0.05 0.04 0.05 -0.03 -0.05 0.00 -0.03 4 8 -0.02 0.04 0.03 -0.02 -0.01 -0.01 -0.05 0.06 0.00 5 6 0.03 0.08 0.07 0.09 0.05 -0.02 0.00 -0.01 -0.02 6 8 -0.01 -0.05 0.01 0.01 -0.08 0.05 0.00 0.00 0.00 7 6 0.05 -0.05 0.02 0.01 -0.01 0.00 0.06 -0.06 0.02 8 1 0.07 -0.08 0.01 -0.02 0.04 0.00 0.06 -0.07 0.02 9 1 0.01 -0.03 -0.01 0.02 -0.01 0.02 0.01 -0.03 0.00 10 1 0.02 -0.03 -0.01 0.02 -0.01 0.01 0.03 -0.04 0.00 11 6 -0.04 0.00 -0.01 -0.08 0.03 -0.03 0.00 0.00 0.00 12 1 -0.09 0.06 -0.05 -0.15 0.10 -0.07 0.00 0.00 0.00 13 1 0.03 0.01 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 14 1 0.00 0.03 -0.01 -0.01 0.05 -0.02 0.01 0.00 0.00 15 6 0.03 -0.03 0.18 -0.02 -0.03 -0.09 -0.03 -0.06 -0.06 16 1 -0.20 0.41 -0.35 -0.29 -0.57 -0.06 -0.20 -0.31 -0.09 17 6 -0.03 0.10 -0.06 0.03 -0.01 0.05 -0.01 -0.04 -0.12 18 1 0.33 -0.36 0.18 -0.07 0.18 -0.14 0.46 -0.39 -0.32 19 1 0.26 -0.09 -0.32 0.07 0.45 0.06 -0.03 0.13 0.12 20 1 -0.21 -0.02 0.04 -0.20 -0.31 -0.07 0.16 0.41 0.26 21 8 0.00 -0.03 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.01 22 8 0.01 -0.03 -0.01 0.01 -0.05 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1066.6914 1092.8930 1145.3365 Red. masses -- 3.1409 4.5331 1.7608 Frc consts -- 2.1056 3.1901 1.3609 IR Inten -- 41.2986 43.3574 57.1500 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.06 -0.10 0.08 0.02 0.11 0.04 2 6 -0.12 0.11 -0.03 0.04 0.06 0.05 -0.03 0.08 0.07 3 6 0.04 -0.07 0.04 -0.01 -0.02 0.01 -0.06 -0.01 -0.02 4 8 0.19 -0.16 0.06 0.00 0.01 0.00 0.06 -0.03 0.03 5 6 0.01 0.03 -0.01 0.14 0.19 -0.12 -0.03 -0.04 0.02 6 8 0.00 -0.02 0.01 0.22 -0.16 0.14 -0.01 0.01 -0.01 7 6 -0.17 0.19 -0.01 0.00 0.00 0.00 -0.03 0.04 0.02 8 1 0.01 -0.04 -0.04 0.01 -0.01 0.00 0.09 -0.09 -0.01 9 1 -0.10 0.13 -0.08 -0.01 0.01 -0.01 0.01 0.00 -0.05 10 1 -0.20 0.15 -0.05 -0.01 0.00 -0.01 -0.09 0.06 -0.03 11 6 -0.01 0.00 0.00 -0.21 0.12 -0.11 0.00 0.00 0.01 12 1 -0.04 0.04 -0.03 -0.24 0.15 -0.14 0.04 -0.05 0.03 13 1 0.02 0.00 0.00 -0.05 0.11 -0.08 -0.01 0.00 0.00 14 1 0.01 0.01 0.00 -0.07 0.12 -0.09 0.01 -0.02 0.01 15 6 -0.02 0.01 0.01 0.04 -0.03 -0.03 0.03 -0.08 -0.07 16 1 -0.32 -0.28 -0.14 0.33 0.27 0.10 0.41 0.27 0.11 17 6 0.04 0.02 0.02 -0.01 -0.03 -0.04 -0.03 -0.07 -0.07 18 1 0.46 -0.18 -0.38 -0.21 0.04 0.16 -0.31 0.03 0.20 19 1 -0.08 -0.13 0.08 -0.14 -0.49 0.09 0.44 0.17 -0.29 20 1 -0.22 0.25 0.03 -0.13 0.13 0.07 -0.45 0.07 0.04 21 8 0.00 -0.02 -0.03 0.01 0.00 0.00 0.01 -0.02 -0.01 22 8 -0.02 0.01 -0.01 -0.12 0.00 -0.02 0.02 -0.01 0.01 31 32 33 A A A Frequencies -- 1160.9452 1176.3202 1180.8856 Red. masses -- 2.0342 1.2704 1.4781 Frc consts -- 1.6154 1.0357 1.2144 IR Inten -- 199.4354 1.9886 10.9561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.04 0.03 2 6 0.03 0.01 -0.03 0.00 0.00 0.00 0.10 0.05 0.00 3 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 5 6 -0.14 -0.10 0.05 0.01 0.01 -0.01 0.04 0.01 -0.03 6 8 0.14 -0.04 0.04 0.00 -0.02 -0.06 -0.02 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.02 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.07 -0.06 9 1 0.03 -0.02 0.00 -0.01 0.01 0.00 0.19 -0.16 0.00 10 1 0.00 0.01 0.00 0.01 -0.01 0.00 -0.09 0.19 -0.05 11 6 -0.02 0.14 -0.06 -0.02 0.05 0.12 0.00 -0.02 0.02 12 1 0.44 -0.39 0.25 -0.09 -0.07 -0.30 -0.07 0.05 -0.06 13 1 -0.45 0.10 -0.10 -0.34 0.21 -0.42 0.06 0.00 -0.01 14 1 -0.17 -0.16 -0.05 0.58 -0.40 0.18 0.04 0.02 0.02 15 6 -0.02 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 0.04 16 1 -0.15 -0.09 -0.04 0.01 0.01 0.00 -0.19 -0.13 -0.08 17 6 0.01 0.02 0.03 0.00 0.00 0.00 0.04 0.00 0.02 18 1 0.16 -0.05 -0.11 -0.02 0.01 0.01 0.17 0.00 -0.20 19 1 0.24 0.20 -0.19 -0.03 -0.02 0.02 0.28 -0.44 -0.38 20 1 -0.03 -0.14 -0.10 0.01 0.02 0.01 -0.30 -0.39 -0.20 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 34 35 36 A A A Frequencies -- 1185.5173 1216.2756 1222.8728 Red. masses -- 1.2902 1.3855 1.4701 Frc consts -- 1.0684 1.2076 1.2953 IR Inten -- 1.3800 3.0145 5.3082 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.03 -0.07 -0.08 0.01 -0.01 -0.02 2 6 -0.03 -0.03 0.00 0.07 0.08 0.06 0.00 0.03 0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.03 0.02 4 8 0.04 0.03 -0.04 -0.02 0.00 -0.02 0.03 0.05 0.08 5 6 -0.01 0.00 0.01 0.00 0.02 0.02 0.00 0.00 0.01 6 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.08 -0.07 0.07 0.02 0.01 0.02 -0.06 -0.06 -0.12 8 1 0.16 0.15 -0.16 0.08 -0.11 0.02 -0.45 0.54 -0.06 9 1 0.51 -0.41 -0.04 -0.06 0.03 -0.07 0.23 -0.13 0.33 10 1 -0.27 0.54 -0.13 -0.08 0.00 -0.05 0.40 -0.07 0.22 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.07 0.05 -0.03 -0.01 0.01 0.00 13 1 -0.01 0.00 0.00 0.05 0.00 0.01 0.01 0.00 0.00 14 1 0.00 -0.01 0.00 0.05 0.01 0.01 0.01 0.00 0.00 15 6 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.01 -0.01 -0.01 16 1 0.04 0.03 0.02 0.14 0.13 0.11 0.07 0.05 0.04 17 6 -0.01 0.00 -0.01 -0.02 -0.02 0.03 -0.01 -0.01 0.00 18 1 -0.04 0.00 0.06 0.16 -0.09 -0.18 0.04 -0.03 -0.04 19 1 -0.12 0.14 0.14 -0.30 0.46 0.27 -0.03 0.11 0.04 20 1 0.12 0.12 0.07 -0.43 -0.46 -0.18 -0.21 0.01 -0.01 21 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.03 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1243.2853 1305.1209 1307.6031 Red. masses -- 1.9356 2.1078 2.5234 Frc consts -- 1.7629 2.1154 2.5421 IR Inten -- 247.7662 139.5124 136.2929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.02 0.02 0.03 0.04 0.08 0.04 2 6 0.00 -0.02 -0.04 0.00 -0.02 0.02 -0.12 0.04 -0.04 3 6 -0.02 0.01 -0.02 -0.16 0.10 -0.16 0.18 -0.06 0.12 4 8 0.01 0.00 0.01 0.08 -0.02 0.08 -0.07 0.02 -0.07 5 6 -0.11 -0.08 0.04 0.02 0.01 -0.01 -0.03 -0.04 0.00 6 8 0.15 0.07 -0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 7 6 0.00 0.00 0.00 -0.04 0.03 -0.01 0.03 -0.03 0.01 8 1 0.00 -0.01 0.00 0.05 -0.08 -0.02 -0.06 0.10 0.01 9 1 0.01 0.00 0.01 0.13 -0.05 0.07 -0.10 0.03 -0.06 10 1 0.02 -0.01 0.01 0.12 -0.08 0.10 -0.10 0.09 -0.08 11 6 -0.13 -0.07 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.42 0.28 -0.21 0.00 0.00 -0.01 -0.01 -0.01 0.00 13 1 0.50 -0.03 0.03 -0.03 0.00 0.00 0.05 0.00 0.01 14 1 0.38 0.14 0.06 -0.03 -0.01 0.00 0.04 0.00 0.01 15 6 -0.01 0.01 0.01 -0.03 -0.07 -0.04 -0.04 -0.13 -0.09 16 1 -0.07 -0.04 -0.03 0.24 0.25 0.07 0.45 0.42 0.12 17 6 0.01 0.02 0.01 -0.03 0.04 0.07 -0.04 0.06 0.10 18 1 0.06 -0.02 0.00 0.23 -0.07 -0.19 0.40 -0.13 -0.32 19 1 0.25 0.27 -0.16 -0.06 -0.14 0.06 0.06 -0.23 -0.02 20 1 0.16 0.05 0.00 0.59 -0.47 -0.13 0.27 -0.09 -0.07 21 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 0.01 -0.01 22 8 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1347.2483 1379.9576 1490.1766 Red. masses -- 1.9724 1.7193 1.2206 Frc consts -- 2.1093 1.9290 1.5969 IR Inten -- 7.9445 143.5310 10.9478 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.09 -0.14 0.07 0.00 0.00 0.00 2 6 -0.14 0.17 0.09 -0.03 0.01 -0.05 0.01 -0.01 0.00 3 6 0.07 0.00 0.01 0.02 -0.01 0.02 -0.05 0.04 -0.02 4 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.04 -0.02 0.03 5 6 -0.01 -0.01 0.01 0.10 0.11 -0.02 0.00 0.00 0.00 6 8 0.01 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.06 0.03 8 1 -0.04 0.06 -0.01 -0.02 0.02 0.00 -0.35 0.53 0.09 9 1 -0.02 0.00 0.01 -0.02 0.01 0.00 -0.46 0.20 -0.14 10 1 -0.01 0.04 -0.01 -0.01 0.01 -0.01 -0.33 0.32 -0.30 11 6 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.01 0.02 0.02 0.00 0.00 0.00 13 1 0.02 0.00 0.00 -0.13 0.01 -0.05 0.00 0.00 0.01 14 1 0.01 0.01 0.00 -0.09 0.03 -0.01 0.00 -0.01 0.00 15 6 0.03 0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 16 1 -0.21 -0.15 -0.14 0.04 0.04 0.00 0.00 0.00 0.00 17 6 0.05 -0.10 -0.07 -0.01 0.02 0.03 0.00 0.00 0.00 18 1 -0.32 0.09 0.20 0.11 -0.07 0.00 0.00 0.00 0.00 19 1 0.02 -0.03 0.01 0.52 0.69 -0.28 -0.01 -0.01 0.01 20 1 0.53 -0.59 -0.18 0.23 0.03 -0.03 0.01 -0.01 0.00 21 8 0.00 -0.03 -0.03 0.00 0.00 -0.01 0.01 -0.02 -0.01 22 8 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1504.4447 1512.3697 1524.2708 Red. masses -- 1.1797 1.0479 1.0460 Frc consts -- 1.5731 1.4122 1.4319 IR Inten -- 3.7700 5.2485 7.4039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 5 6 0.03 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.04 -0.04 0.03 0.00 -0.03 -0.05 8 1 0.02 0.01 -0.02 0.50 0.29 -0.43 0.05 -0.35 0.06 9 1 -0.02 0.01 0.00 -0.35 0.11 -0.25 -0.20 0.22 0.63 10 1 0.02 0.02 0.01 0.40 0.18 0.31 0.14 0.60 0.02 11 6 -0.08 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.34 -0.40 0.32 -0.01 0.02 -0.01 0.02 -0.03 -0.01 13 1 0.47 -0.03 0.29 -0.02 0.00 -0.01 0.02 0.02 -0.06 14 1 0.50 -0.22 0.02 -0.02 0.01 0.00 -0.02 0.06 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1524.4146 1531.6957 1660.3651 Red. masses -- 1.0466 1.0479 5.8432 Frc consts -- 1.4330 1.4485 9.4909 IR Inten -- 17.6426 9.2229 4.3393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 6 8 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.04 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 9 1 -0.02 0.02 0.06 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.01 0.06 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.02 0.03 -0.04 0.00 -0.05 -0.04 0.00 0.00 0.00 12 1 -0.20 0.35 0.00 -0.01 0.32 0.62 -0.01 0.01 -0.01 13 1 -0.29 -0.23 0.60 -0.39 -0.03 -0.09 -0.01 0.00 0.01 14 1 0.07 -0.56 -0.01 0.45 0.38 0.02 -0.01 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.44 0.13 -0.05 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.37 -0.35 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 -0.06 0.13 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.37 -0.35 19 1 0.03 0.00 -0.02 -0.02 -0.03 0.01 0.04 -0.13 -0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.12 -0.05 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1824.0592 1840.3407 3049.3007 Red. masses -- 11.5346 12.0229 1.0337 Frc consts -- 22.6116 23.9915 5.6632 IR Inten -- 219.2494 246.1105 28.1587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.03 0.03 -0.03 0.01 0.00 0.01 2 6 0.03 -0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 -0.10 0.55 0.51 0.03 -0.16 -0.12 0.00 0.00 0.00 4 8 -0.01 -0.03 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.14 -0.10 0.09 0.54 -0.41 0.37 0.00 0.00 0.00 6 8 0.00 0.01 0.00 -0.01 0.03 -0.02 0.00 0.00 0.00 7 6 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.13 -0.18 -0.02 -0.03 0.05 0.00 0.00 0.00 0.00 9 1 0.12 -0.02 0.07 -0.05 0.01 -0.01 0.00 0.00 0.00 10 1 0.09 -0.04 0.12 -0.02 0.02 -0.03 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.03 -0.03 12 1 0.00 -0.02 0.01 -0.02 -0.04 0.02 0.28 0.19 -0.10 13 1 0.03 0.00 0.01 0.08 -0.01 0.07 0.05 -0.59 -0.22 14 1 0.02 -0.01 0.00 0.08 -0.06 0.00 -0.06 0.02 0.68 15 6 -0.02 0.00 0.01 0.03 0.02 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.02 -0.02 -0.04 -0.01 0.00 0.00 0.00 17 6 0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 19 1 -0.02 0.05 0.01 0.08 0.21 -0.07 -0.07 0.01 -0.08 20 1 -0.11 0.13 0.07 -0.03 -0.02 -0.01 0.00 -0.02 0.04 21 8 0.06 -0.35 -0.32 -0.01 0.09 0.08 0.00 0.00 0.00 22 8 -0.09 0.06 -0.06 -0.36 0.26 -0.23 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3060.6059 3076.5478 3090.1460 Red. masses -- 1.0834 1.0291 1.0834 Frc consts -- 5.9796 5.7388 6.0951 IR Inten -- 12.6525 33.7921 31.4778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 0.01 -0.06 2 6 0.00 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.24 -0.13 -0.38 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.28 0.50 -0.10 0.00 0.01 0.00 10 1 -0.01 0.00 0.01 -0.39 0.05 0.53 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.06 0.04 -0.02 13 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 14 1 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 1 0.08 -0.02 0.11 -0.01 0.00 -0.01 0.61 -0.13 0.75 20 1 0.04 0.36 -0.92 0.00 0.00 0.01 -0.01 -0.05 0.13 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3119.4202 3155.0405 3163.3158 Red. masses -- 1.1078 1.1075 1.1022 Frc consts -- 6.3510 6.4954 6.4984 IR Inten -- 29.2280 17.3812 22.4077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.06 -0.04 0.06 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.34 0.61 -0.10 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.40 -0.06 -0.57 0.00 0.00 0.00 11 6 0.01 -0.05 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.03 12 1 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.75 0.50 -0.26 13 1 -0.05 0.68 0.23 0.00 0.00 0.00 -0.03 0.24 0.10 14 1 -0.07 0.00 0.69 0.00 0.00 0.00 0.01 -0.02 -0.21 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3180.9796 3209.3445 3243.9797 Red. masses -- 1.1076 1.0863 1.1119 Frc consts -- 6.6033 6.5925 6.8941 IR Inten -- 18.1383 8.6796 14.0234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.45 0.25 0.71 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.19 0.34 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.16 0.01 0.20 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.05 0.03 0.04 0.04 -0.01 -0.03 16 1 0.00 0.00 0.00 0.60 -0.33 -0.53 -0.34 0.19 0.30 17 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.06 -0.05 -0.02 18 1 0.00 0.00 0.00 0.32 0.34 0.17 0.56 0.59 0.30 19 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1085.276382762.740483225.90667 X 0.99966 -0.01742 0.01918 Y 0.01747 0.99984 -0.00231 Z -0.01913 0.00265 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07981 0.03135 0.02685 Rotational constants (GHZ): 1.66293 0.65324 0.55945 Zero-point vibrational energy 455299.1 (Joules/Mol) 108.81909 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.70 86.36 143.98 156.54 185.65 (Kelvin) 209.49 254.98 273.47 294.00 322.10 427.99 476.00 529.80 656.73 731.70 833.96 891.78 1034.76 1040.95 1155.85 1199.34 1287.85 1327.32 1345.60 1372.74 1425.41 1489.36 1534.73 1572.43 1647.88 1670.34 1692.46 1699.03 1705.69 1749.95 1759.44 1788.81 1877.78 1881.35 1938.39 1985.45 2144.03 2164.56 2175.96 2193.08 2193.29 2203.77 2388.89 2624.41 2647.84 4387.26 4403.52 4426.46 4446.03 4488.14 4539.39 4551.30 4576.71 4617.53 4667.36 Zero-point correction= 0.173414 (Hartree/Particle) Thermal correction to Energy= 0.185838 Thermal correction to Enthalpy= 0.186782 Thermal correction to Gibbs Free Energy= 0.133127 Sum of electronic and zero-point Energies= -611.529512 Sum of electronic and thermal Energies= -611.517088 Sum of electronic and thermal Enthalpies= -611.516144 Sum of electronic and thermal Free Energies= -611.569799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.615 43.221 112.926 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.648 Vibrational 114.837 37.259 40.977 Vibration 1 0.593 1.986 7.106 Vibration 2 0.597 1.973 4.456 Vibration 3 0.604 1.949 3.453 Vibration 4 0.606 1.942 3.290 Vibration 5 0.612 1.924 2.960 Vibration 6 0.617 1.907 2.729 Vibration 7 0.628 1.870 2.357 Vibration 8 0.633 1.854 2.227 Vibration 9 0.640 1.834 2.094 Vibration 10 0.649 1.805 1.928 Vibration 11 0.691 1.678 1.431 Vibration 12 0.713 1.614 1.256 Vibration 13 0.741 1.538 1.087 Vibration 14 0.815 1.347 0.777 Vibration 15 0.864 1.231 0.637 Vibration 16 0.936 1.075 0.486 Vibration 17 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.583419D-61 -61.234019 -140.996540 Total V=0 0.339492D+19 18.530829 42.668811 Vib (Bot) 0.601199D-75 -75.220982 -173.202712 Vib (Bot) 1 0.131335D+02 1.118380 2.575165 Vib (Bot) 2 0.344039D+01 0.536607 1.235584 Vib (Bot) 3 0.205075D+01 0.311913 0.718206 Vib (Bot) 4 0.188289D+01 0.274825 0.632809 Vib (Bot) 5 0.158031D+01 0.198742 0.457620 Vib (Bot) 6 0.139438D+01 0.144380 0.332447 Vib (Bot) 7 0.113441D+01 0.054772 0.126116 Vib (Bot) 8 0.105294D+01 0.022403 0.051585 Vib (Bot) 9 0.974162D+00 -0.011369 -0.026178 Vib (Bot) 10 0.882113D+00 -0.054476 -0.125435 Vib (Bot) 11 0.640227D+00 -0.193666 -0.445933 Vib (Bot) 12 0.564482D+00 -0.248350 -0.571847 Vib (Bot) 13 0.495014D+00 -0.305383 -0.703169 Vib (Bot) 14 0.373727D+00 -0.427446 -0.984230 Vib (Bot) 15 0.320713D+00 -0.493883 -1.137208 Vib (Bot) 16 0.262991D+00 -0.580060 -1.335637 Vib (Bot) 17 0.235987D+00 -0.627111 -1.443977 Vib (V=0) 0.349838D+05 4.543866 10.462639 Vib (V=0) 1 0.136430D+02 1.134910 2.613226 Vib (V=0) 2 0.397653D+01 0.599504 1.380410 Vib (V=0) 3 0.261082D+01 0.416777 0.959666 Vib (V=0) 4 0.244815D+01 0.388838 0.895332 Vib (V=0) 5 0.215752D+01 0.333955 0.768960 Vib (V=0) 6 0.198131D+01 0.296953 0.683759 Vib (V=0) 7 0.173972D+01 0.240478 0.553722 Vib (V=0) 8 0.166562D+01 0.221577 0.510200 Vib (V=0) 9 0.159498D+01 0.202756 0.466864 Vib (V=0) 10 0.151396D+01 0.180116 0.414731 Vib (V=0) 11 0.131234D+01 0.118045 0.271809 Vib (V=0) 12 0.125408D+01 0.098326 0.226404 Vib (V=0) 13 0.120359D+01 0.080479 0.185309 Vib (V=0) 14 0.112424D+01 0.050858 0.117105 Vib (V=0) 15 0.109402D+01 0.039024 0.089857 Vib (V=0) 16 0.106495D+01 0.027328 0.062924 Vib (V=0) 17 0.105289D+01 0.022384 0.051541 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.111330D+07 6.046613 13.922840 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006266 0.000004189 0.000005364 2 6 -0.000011140 -0.000002246 0.000003569 3 6 0.000004347 0.000000304 -0.000009945 4 8 -0.000000279 -0.000001384 0.000002737 5 6 0.000004345 -0.000000990 0.000000071 6 8 -0.000004088 0.000006584 -0.000001017 7 6 -0.000000449 -0.000000381 -0.000001672 8 1 -0.000000255 0.000000753 -0.000000391 9 1 -0.000000055 0.000000465 -0.000000317 10 1 0.000000569 0.000000024 0.000000006 11 6 0.000002553 -0.000004122 -0.000003393 12 1 -0.000001084 0.000000556 -0.000000051 13 1 -0.000001839 -0.000001267 0.000001325 14 1 -0.000000460 0.000001042 0.000001267 15 6 -0.000000129 -0.000000684 -0.000006742 16 1 -0.000002507 -0.000001019 0.000000387 17 6 0.000001872 0.000001807 0.000002356 18 1 -0.000000947 -0.000000336 -0.000000520 19 1 0.000000799 -0.000001884 -0.000000161 20 1 0.000002489 0.000000027 0.000001239 21 8 -0.000002510 -0.000002406 0.000005627 22 8 0.000002501 0.000000968 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011140 RMS 0.000003056 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008956 RMS 0.000001937 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00046 0.00264 0.00307 0.00350 0.00868 Eigenvalues --- 0.01022 0.01257 0.01432 0.01985 0.03190 Eigenvalues --- 0.03514 0.04219 0.04374 0.04769 0.05112 Eigenvalues --- 0.05602 0.06240 0.07950 0.08665 0.08877 Eigenvalues --- 0.08941 0.09138 0.09655 0.09777 0.11415 Eigenvalues --- 0.13136 0.13203 0.17801 0.18561 0.18691 Eigenvalues --- 0.18788 0.18966 0.19136 0.19676 0.21181 Eigenvalues --- 0.21500 0.22616 0.24262 0.24895 0.27392 Eigenvalues --- 0.28592 0.33009 0.33342 0.33656 0.33785 Eigenvalues --- 0.34109 0.34405 0.34678 0.34725 0.35282 Eigenvalues --- 0.36467 0.36651 0.36914 0.37498 0.37870 Eigenvalues --- 0.46357 0.50708 0.53662 0.88305 0.89994 Angle between quadratic step and forces= 78.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026854 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99549 0.00001 0.00000 0.00005 0.00005 2.99554 R2 2.87951 0.00000 0.00000 0.00000 0.00000 2.87951 R3 2.89381 0.00000 0.00000 0.00000 0.00000 2.89380 R4 2.06812 0.00000 0.00000 0.00001 0.00001 2.06813 R5 2.86832 0.00000 0.00000 -0.00001 -0.00001 2.86831 R6 2.86388 0.00000 0.00000 -0.00001 -0.00001 2.86386 R7 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 R8 2.54208 0.00000 0.00000 0.00001 0.00001 2.54209 R9 2.28892 -0.00001 0.00000 -0.00001 -0.00001 2.28891 R10 2.71555 0.00000 0.00000 0.00000 0.00000 2.71555 R11 2.56857 0.00000 0.00000 0.00000 0.00000 2.56857 R12 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 R13 2.70202 0.00000 0.00000 0.00001 0.00001 2.70204 R14 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R15 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R16 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R17 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R18 2.06978 0.00000 0.00000 0.00000 0.00000 2.06978 R19 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 R20 2.05209 0.00000 0.00000 0.00000 0.00000 2.05209 R21 2.52633 0.00000 0.00000 -0.00001 -0.00001 2.52632 R22 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 A1 2.03022 0.00000 0.00000 0.00002 0.00002 2.03024 A2 1.47851 0.00000 0.00000 -0.00002 -0.00002 1.47849 A3 1.96894 0.00000 0.00000 -0.00003 -0.00003 1.96891 A4 1.97861 0.00000 0.00000 0.00007 0.00007 1.97869 A5 1.95376 0.00000 0.00000 -0.00002 -0.00002 1.95374 A6 2.01118 0.00000 0.00000 -0.00002 -0.00002 2.01115 A7 2.05936 0.00000 0.00000 0.00005 0.00005 2.05941 A8 1.49918 0.00000 0.00000 0.00000 0.00000 1.49918 A9 1.91643 0.00000 0.00000 -0.00004 -0.00004 1.91638 A10 2.12331 0.00000 0.00000 -0.00001 -0.00001 2.12330 A11 1.85605 0.00000 0.00000 0.00001 0.00001 1.85606 A12 1.99021 0.00000 0.00000 0.00000 0.00000 1.99021 A13 1.95765 0.00000 0.00000 -0.00003 -0.00003 1.95762 A14 2.14863 0.00000 0.00000 0.00003 0.00003 2.14866 A15 2.17562 0.00000 0.00000 0.00000 0.00000 2.17562 A16 2.00624 0.00000 0.00000 -0.00001 -0.00001 2.00623 A17 2.06265 0.00000 0.00000 -0.00001 -0.00001 2.06265 A18 2.15339 0.00000 0.00000 0.00001 0.00001 2.15340 A19 2.06574 0.00000 0.00000 -0.00001 -0.00001 2.06573 A20 2.13064 -0.00001 0.00000 -0.00005 -0.00005 2.13059 A21 1.84252 0.00000 0.00000 0.00001 0.00001 1.84253 A22 1.91604 0.00000 0.00000 0.00000 0.00000 1.91604 A23 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A24 1.93159 0.00000 0.00000 -0.00001 -0.00001 1.93159 A25 1.93267 0.00000 0.00000 0.00000 0.00000 1.93267 A26 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A27 1.83867 0.00000 0.00000 -0.00001 -0.00001 1.83866 A28 1.95557 0.00000 0.00000 -0.00001 -0.00001 1.95556 A29 1.94737 0.00000 0.00000 -0.00001 -0.00001 1.94737 A30 1.90274 0.00000 0.00000 0.00001 0.00001 1.90274 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A32 1.91521 0.00000 0.00000 0.00001 0.00001 1.91522 A33 2.28580 0.00000 0.00000 0.00002 0.00002 2.28583 A34 1.65232 0.00000 0.00000 0.00001 0.00001 1.65233 A35 2.34501 0.00000 0.00000 -0.00004 -0.00004 2.34498 A36 1.65141 0.00000 0.00000 0.00001 0.00001 1.65142 A37 2.29418 0.00000 0.00000 -0.00002 -0.00002 2.29416 A38 2.33700 0.00000 0.00000 0.00001 0.00001 2.33701 D1 0.21941 0.00000 0.00000 -0.00009 -0.00009 0.21932 D2 -1.94308 0.00000 0.00000 -0.00008 -0.00008 -1.94316 D3 2.34894 0.00000 0.00000 -0.00008 -0.00008 2.34886 D4 2.20019 0.00000 0.00000 -0.00001 -0.00001 2.20018 D5 0.03770 0.00000 0.00000 -0.00001 -0.00001 0.03769 D6 -1.95347 0.00000 0.00000 0.00000 0.00000 -1.95347 D7 -2.07268 0.00000 0.00000 -0.00005 -0.00005 -2.07273 D8 2.04802 0.00000 0.00000 -0.00005 -0.00005 2.04797 D9 0.05685 0.00000 0.00000 -0.00004 -0.00004 0.05681 D10 -2.88525 0.00000 0.00000 -0.00018 -0.00018 -2.88543 D11 0.31442 0.00000 0.00000 -0.00023 -0.00023 0.31419 D12 1.72522 0.00000 0.00000 -0.00021 -0.00021 1.72501 D13 -1.35829 0.00000 0.00000 -0.00026 -0.00026 -1.35855 D14 -0.58610 0.00000 0.00000 -0.00022 -0.00022 -0.58633 D15 2.61357 0.00000 0.00000 -0.00027 -0.00027 2.61330 D16 3.10817 0.00000 0.00000 -0.00001 -0.00001 3.10816 D17 -0.04278 0.00000 0.00000 0.00001 0.00001 -0.04276 D18 -1.14290 0.00000 0.00000 0.00002 0.00002 -1.14289 D19 1.98934 0.00000 0.00000 0.00004 0.00004 1.98937 D20 1.14020 0.00000 0.00000 0.00004 0.00004 1.14023 D21 -2.01075 0.00000 0.00000 0.00005 0.00005 -2.01069 D22 -1.87716 0.00000 0.00000 0.00018 0.00018 -1.87697 D23 1.31653 0.00000 0.00000 0.00018 0.00018 1.31671 D24 -0.07168 0.00000 0.00000 0.00021 0.00021 -0.07146 D25 3.12202 0.00000 0.00000 0.00020 0.00020 3.12222 D26 2.24602 0.00000 0.00000 0.00020 0.00020 2.24622 D27 -0.84348 0.00000 0.00000 0.00019 0.00019 -0.84328 D28 -0.04315 0.00000 0.00000 0.00001 0.00001 -0.04314 D29 3.13243 0.00000 0.00000 0.00003 0.00003 3.13246 D30 -2.14749 0.00000 0.00000 -0.00004 -0.00004 -2.14753 D31 1.02809 0.00000 0.00000 -0.00002 -0.00002 1.02806 D32 1.87447 0.00000 0.00000 -0.00004 -0.00004 1.87443 D33 -1.23314 0.00000 0.00000 -0.00002 -0.00002 -1.23316 D34 3.07814 0.00000 0.00000 0.00001 0.00001 3.07815 D35 -0.11651 0.00000 0.00000 0.00002 0.00002 -0.11649 D36 3.11902 0.00000 0.00000 -0.00011 -0.00011 3.11892 D37 -1.08168 0.00000 0.00000 -0.00011 -0.00011 -1.08179 D38 1.02680 0.00000 0.00000 -0.00011 -0.00011 1.02668 D39 0.03420 0.00000 0.00000 -0.00019 -0.00019 0.03401 D40 3.12068 0.00000 0.00000 -0.00014 -0.00014 3.12054 D41 -3.02791 0.00000 0.00000 0.00028 0.00028 -3.02763 D42 -0.96132 0.00000 0.00000 0.00028 0.00028 -0.96104 D43 1.19408 0.00000 0.00000 0.00029 0.00029 1.19436 D44 0.04470 0.00000 0.00000 -0.00001 -0.00001 0.04469 D45 -3.13225 0.00000 0.00000 -0.00003 -0.00003 -3.13228 D46 -3.10677 0.00000 0.00000 0.00001 0.00001 -3.10676 D47 -0.00053 0.00000 0.00000 -0.00001 -0.00001 -0.00054 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001013 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-1.949523D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5851 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5238 -DE/DX = 0.0 ! ! R3 R(1,15) 1.5313 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5178 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5155 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3452 -DE/DX = 0.0 ! ! R9 R(3,21) 1.2112 -DE/DX = 0.0 ! ! R10 R(4,7) 1.437 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3592 -DE/DX = 0.0 ! ! R12 R(5,22) 1.2076 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4298 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0928 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0932 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0913 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0953 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0957 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0859 -DE/DX = 0.0 ! ! R21 R(15,17) 1.3369 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,5) 116.3231 -DE/DX = 0.0 ! ! A2 A(2,1,15) 84.7122 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.8118 -DE/DX = 0.0 ! ! A4 A(5,1,15) 113.3663 -DE/DX = 0.0 ! ! A5 A(5,1,19) 111.942 -DE/DX = 0.0 ! ! A6 A(15,1,19) 115.2319 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9926 -DE/DX = 0.0 ! ! A8 A(1,2,17) 85.8969 -DE/DX = 0.0 ! ! A9 A(1,2,20) 109.8031 -DE/DX = 0.0 ! ! A10 A(3,2,17) 121.6568 -DE/DX = 0.0 ! ! A11 A(3,2,20) 106.3438 -DE/DX = 0.0 ! ! A12 A(17,2,20) 114.0306 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1651 -DE/DX = 0.0 ! ! A14 A(2,3,21) 123.1075 -DE/DX = 0.0 ! ! A15 A(4,3,21) 124.6541 -DE/DX = 0.0 ! ! A16 A(3,4,7) 114.9489 -DE/DX = 0.0 ! ! A17 A(1,5,6) 118.1813 -DE/DX = 0.0 ! ! A18 A(1,5,22) 123.3799 -DE/DX = 0.0 ! ! A19 A(6,5,22) 118.3579 -DE/DX = 0.0 ! ! A20 A(5,6,11) 122.0766 -DE/DX = 0.0 ! ! A21 A(4,7,8) 105.5686 -DE/DX = 0.0 ! ! A22 A(4,7,9) 109.781 -DE/DX = 0.0 ! ! A23 A(4,7,10) 110.6959 -DE/DX = 0.0 ! ! A24 A(8,7,9) 110.6721 -DE/DX = 0.0 ! ! A25 A(8,7,10) 110.7339 -DE/DX = 0.0 ! ! A26 A(9,7,10) 109.3431 -DE/DX = 0.0 ! ! A27 A(6,11,12) 105.3477 -DE/DX = 0.0 ! ! A28 A(6,11,13) 112.0457 -DE/DX = 0.0 ! ! A29 A(6,11,14) 111.5763 -DE/DX = 0.0 ! ! A30 A(12,11,13) 109.0188 -DE/DX = 0.0 ! ! A31 A(12,11,14) 108.967 -DE/DX = 0.0 ! ! A32 A(13,11,14) 109.7334 -DE/DX = 0.0 ! ! A33 A(1,15,16) 130.967 -DE/DX = 0.0 ! ! A34 A(1,15,17) 94.671 -DE/DX = 0.0 ! ! A35 A(16,15,17) 134.3594 -DE/DX = 0.0 ! ! A36 A(2,17,15) 94.6188 -DE/DX = 0.0 ! ! A37 A(2,17,18) 131.4468 -DE/DX = 0.0 ! ! A38 A(15,17,18) 133.9001 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 12.5712 -DE/DX = 0.0 ! ! D2 D(5,1,2,17) -111.33 -DE/DX = 0.0 ! ! D3 D(5,1,2,20) 134.5843 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 126.0615 -DE/DX = 0.0 ! ! D5 D(15,1,2,17) 2.1602 -DE/DX = 0.0 ! ! D6 D(15,1,2,20) -111.9255 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -118.756 -DE/DX = 0.0 ! ! D8 D(19,1,2,17) 117.3427 -DE/DX = 0.0 ! ! D9 D(19,1,2,20) 3.2571 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -165.3128 -DE/DX = 0.0 ! ! D11 D(2,1,5,22) 18.0149 -DE/DX = 0.0 ! ! D12 D(15,1,5,6) 98.8479 -DE/DX = 0.0 ! ! D13 D(15,1,5,22) -77.8244 -DE/DX = 0.0 ! ! D14 D(19,1,5,6) -33.5812 -DE/DX = 0.0 ! ! D15 D(19,1,5,22) 149.7465 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) 178.085 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) -2.4509 -DE/DX = 0.0 ! ! D18 D(5,1,15,16) -65.4836 -DE/DX = 0.0 ! ! D19 D(5,1,15,17) 113.9805 -DE/DX = 0.0 ! ! D20 D(19,1,15,16) 65.3285 -DE/DX = 0.0 ! ! D21 D(19,1,15,17) -115.2074 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -107.5533 -DE/DX = 0.0 ! ! D23 D(1,2,3,21) 75.4318 -DE/DX = 0.0 ! ! D24 D(17,2,3,4) -4.1067 -DE/DX = 0.0 ! ! D25 D(17,2,3,21) 178.8783 -DE/DX = 0.0 ! ! D26 D(20,2,3,4) 128.6873 -DE/DX = 0.0 ! ! D27 D(20,2,3,21) -48.3276 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -2.4721 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 179.4749 -DE/DX = 0.0 ! ! D30 D(3,2,17,15) -123.042 -DE/DX = 0.0 ! ! D31 D(3,2,17,18) 58.905 -DE/DX = 0.0 ! ! D32 D(20,2,17,15) 107.3991 -DE/DX = 0.0 ! ! D33 D(20,2,17,18) -70.6539 -DE/DX = 0.0 ! ! D34 D(2,3,4,7) 176.3644 -DE/DX = 0.0 ! ! D35 D(21,3,4,7) -6.6753 -DE/DX = 0.0 ! ! D36 D(3,4,7,8) 178.7068 -DE/DX = 0.0 ! ! D37 D(3,4,7,9) -61.9758 -DE/DX = 0.0 ! ! D38 D(3,4,7,10) 58.8311 -DE/DX = 0.0 ! ! D39 D(1,5,6,11) 1.9596 -DE/DX = 0.0 ! ! D40 D(22,5,6,11) 178.802 -DE/DX = 0.0 ! ! D41 D(5,6,11,12) -173.4866 -DE/DX = 0.0 ! ! D42 D(5,6,11,13) -55.0795 -DE/DX = 0.0 ! ! D43 D(5,6,11,14) 68.4157 -DE/DX = 0.0 ! ! D44 D(1,15,17,2) 2.561 -DE/DX = 0.0 ! ! D45 D(1,15,17,18) -179.4644 -DE/DX = 0.0 ! ! D46 D(16,15,17,2) -178.005 -DE/DX = 0.0 ! ! D47 D(16,15,17,18) -0.0304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C8H10O4|PS4615|20- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.8197382139,-0.5442630229,0.53 63277161|C,-0.3466405276,-1.2220118287,-0.2960835279|C,-1.3715962043,- 0.3162327811,-0.9540310626|O,-2.5633849992,-0.3624319039,-0.3318647732 |C,0.6509907939,0.9364699488,0.8538715589|O,1.7375829713,1.6276034522, 1.2887865305|C,-3.5559133299,0.5349339951,-0.8559007374|H,-4.454015011 5,0.3560203158,-0.2638358706|H,-3.2178861269,1.5678092375,-0.741551328 |H,-3.742299415,0.3299084378,-1.9134242693|C,3.0249853895,1.0181688007 ,1.41390186|H,3.6560089176,1.7710710096,1.8891753555|H,2.9971113452,0. 1246749027,2.0467725645|H,3.4479093312,0.7652919995,0.4352432149|C,0.3 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32,-0.00000057,-0.00000002,0.,-0.00000255,0.00000412,0.00000339,0.0000 0108,-0.00000056,0.00000005,0.00000184,0.00000127,-0.00000132,0.000000 46,-0.00000104,-0.00000127,0.00000013,0.00000068,0.00000674,0.00000251 ,0.00000102,-0.00000039,-0.00000187,-0.00000181,-0.00000236,0.00000095 ,0.00000034,0.00000052,-0.00000080,0.00000188,0.00000016,-0.00000249,- 0.00000003,-0.00000124,0.00000251,0.00000241,-0.00000563,-0.00000250,- 0.00000097,-0.00000026|||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 9 minutes 17.0 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:36:00 2018.