Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 20416. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Extension 2\SJP115_Extension2_Product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-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 -2.33887 1.33545 -0.10684 C 0.66614 0.62438 -0.44299 C 0.11022 1.77217 -0.03657 C -1.28695 2.13337 -0.31065 H -3.36668 1.64767 -0.3162 H 0.11955 -0.14011 -1.01256 H 0.68507 2.52125 0.52778 H -1.42532 3.15335 -0.69346 C -2.23971 -0.03654 0.45045 C 2.07244 0.30415 -0.12638 O -2.32468 -0.40116 1.59684 O -2.05512 -0.91951 -0.59351 O 2.94331 1.00844 0.33082 O 2.2971 -1.01993 -0.4439 C -1.92562 -2.32676 -0.25272 H -2.22022 -2.83214 -1.17835 H -0.87767 -2.51637 0.00158 H -2.58403 -2.58837 0.5833 C 3.62169 -1.54393 -0.15952 H 3.67271 -2.43561 -0.79267 H 4.39249 -0.81041 -0.42235 H 3.67022 -1.79351 0.90481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3359 estimate D2E/DX2 ! ! R2 R(1,5) 1.0944 estimate D2E/DX2 ! ! R3 R(1,9) 1.4842 estimate D2E/DX2 ! ! R4 R(2,3) 1.3385 estimate D2E/DX2 ! ! R5 R(2,6) 1.0989 estimate D2E/DX2 ! ! R6 R(2,10) 1.4766 estimate D2E/DX2 ! ! R7 R(3,4) 1.4689 estimate D2E/DX2 ! ! R8 R(3,7) 1.1 estimate D2E/DX2 ! ! R9 R(4,8) 1.0982 estimate D2E/DX2 ! ! R10 R(9,11) 1.206 estimate D2E/DX2 ! ! R11 R(9,12) 1.3797 estimate D2E/DX2 ! ! R12 R(10,13) 1.2097 estimate D2E/DX2 ! ! R13 R(10,14) 1.38 estimate D2E/DX2 ! ! R14 R(12,15) 1.4537 estimate D2E/DX2 ! ! R15 R(14,19) 1.4526 estimate D2E/DX2 ! ! R16 R(15,16) 1.095 estimate D2E/DX2 ! ! R17 R(15,17) 1.0949 estimate D2E/DX2 ! ! R18 R(15,18) 1.0958 estimate D2E/DX2 ! ! R19 R(19,20) 1.0948 estimate D2E/DX2 ! ! R20 R(19,21) 1.096 estimate D2E/DX2 ! ! R21 R(19,22) 1.0943 estimate D2E/DX2 ! ! A1 A(4,1,5) 122.6773 estimate D2E/DX2 ! ! A2 A(4,1,9) 123.835 estimate D2E/DX2 ! ! A3 A(5,1,9) 113.4723 estimate D2E/DX2 ! ! A4 A(3,2,6) 123.1849 estimate D2E/DX2 ! ! A5 A(3,2,10) 121.0911 estimate D2E/DX2 ! ! A6 A(6,2,10) 115.7188 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.3151 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.5112 estimate D2E/DX2 ! ! A9 A(4,3,7) 115.1721 estimate D2E/DX2 ! ! A10 A(1,4,3) 125.0028 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.5769 estimate D2E/DX2 ! ! A12 A(3,4,8) 114.4102 estimate D2E/DX2 ! ! A13 A(1,9,11) 129.1771 estimate D2E/DX2 ! ! A14 A(1,9,12) 108.4474 estimate D2E/DX2 ! ! A15 A(11,9,12) 122.3575 estimate D2E/DX2 ! ! A16 A(2,10,13) 129.8192 estimate D2E/DX2 ! ! A17 A(2,10,14) 108.2873 estimate D2E/DX2 ! ! A18 A(13,10,14) 121.8935 estimate D2E/DX2 ! ! A19 A(9,12,15) 117.0048 estimate D2E/DX2 ! ! A20 A(10,14,19) 116.7125 estimate D2E/DX2 ! ! A21 A(12,15,16) 102.9823 estimate D2E/DX2 ! ! A22 A(12,15,17) 107.8995 estimate D2E/DX2 ! ! A23 A(12,15,18) 110.8806 estimate D2E/DX2 ! ! A24 A(16,15,17) 111.9575 estimate D2E/DX2 ! ! A25 A(16,15,18) 111.905 estimate D2E/DX2 ! ! A26 A(17,15,18) 110.8876 estimate D2E/DX2 ! ! A27 A(14,19,20) 102.89 estimate D2E/DX2 ! ! A28 A(14,19,21) 110.667 estimate D2E/DX2 ! ! A29 A(14,19,22) 108.2483 estimate D2E/DX2 ! ! A30 A(20,19,21) 111.9394 estimate D2E/DX2 ! ! A31 A(20,19,22) 112.0034 estimate D2E/DX2 ! ! A32 A(21,19,22) 110.7755 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 179.4159 estimate D2E/DX2 ! ! D2 D(5,1,4,8) 0.6372 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 0.9361 estimate D2E/DX2 ! ! D4 D(9,1,4,8) -177.8426 estimate D2E/DX2 ! ! D5 D(4,1,9,11) 92.6113 estimate D2E/DX2 ! ! D6 D(4,1,9,12) -88.9286 estimate D2E/DX2 ! ! D7 D(5,1,9,11) -85.9937 estimate D2E/DX2 ! ! D8 D(5,1,9,12) 92.4664 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -0.1421 estimate D2E/DX2 ! ! D10 D(6,2,3,7) -179.6588 estimate D2E/DX2 ! ! D11 D(10,2,3,4) -179.2842 estimate D2E/DX2 ! ! D12 D(10,2,3,7) 1.1991 estimate D2E/DX2 ! ! D13 D(3,2,10,13) -10.9868 estimate D2E/DX2 ! ! D14 D(3,2,10,14) 169.006 estimate D2E/DX2 ! ! D15 D(6,2,10,13) 169.8101 estimate D2E/DX2 ! ! D16 D(6,2,10,14) -10.1971 estimate D2E/DX2 ! ! D17 D(2,3,4,1) 48.4668 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -132.6879 estimate D2E/DX2 ! ! D19 D(7,3,4,1) -131.9885 estimate D2E/DX2 ! ! D20 D(7,3,4,8) 46.8568 estimate D2E/DX2 ! ! D21 D(1,9,12,15) 179.6528 estimate D2E/DX2 ! ! D22 D(11,9,12,15) -1.7604 estimate D2E/DX2 ! ! D23 D(2,10,14,19) -177.9378 estimate D2E/DX2 ! ! D24 D(13,10,14,19) 2.0556 estimate D2E/DX2 ! ! D25 D(9,12,15,16) 156.6353 estimate D2E/DX2 ! ! D26 D(9,12,15,17) -84.8289 estimate D2E/DX2 ! ! D27 D(9,12,15,18) 36.7865 estimate D2E/DX2 ! ! D28 D(10,14,19,20) -160.6993 estimate D2E/DX2 ! ! D29 D(10,14,19,21) -40.9657 estimate D2E/DX2 ! ! D30 D(10,14,19,22) 80.6052 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338870 1.335451 -0.106838 2 6 0 0.666143 0.624384 -0.442992 3 6 0 0.110223 1.772174 -0.036573 4 6 0 -1.286951 2.133369 -0.310653 5 1 0 -3.366678 1.647674 -0.316196 6 1 0 0.119553 -0.140110 -1.012563 7 1 0 0.685071 2.521253 0.527784 8 1 0 -1.425324 3.153347 -0.693456 9 6 0 -2.239711 -0.036540 0.450445 10 6 0 2.072443 0.304148 -0.126381 11 8 0 -2.324676 -0.401164 1.596841 12 8 0 -2.055124 -0.919512 -0.593505 13 8 0 2.943313 1.008435 0.330818 14 8 0 2.297103 -1.019934 -0.443897 15 6 0 -1.925619 -2.326760 -0.252717 16 1 0 -2.220223 -2.832137 -1.178348 17 1 0 -0.877666 -2.516365 0.001579 18 1 0 -2.584033 -2.588373 0.583299 19 6 0 3.621693 -1.543925 -0.159516 20 1 0 3.672713 -2.435607 -0.792666 21 1 0 4.392489 -0.810413 -0.422353 22 1 0 3.670220 -1.793513 0.904805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.106239 0.000000 3 C 2.488719 1.338524 0.000000 4 C 1.335944 2.471665 1.468903 0.000000 5 H 1.094396 4.162553 3.490348 2.135695 0.000000 6 H 3.006902 1.098919 2.146968 2.763989 3.979310 7 H 3.309545 2.130933 1.100031 2.177683 4.229907 8 H 2.117412 3.291295 2.167265 1.098199 2.485605 9 C 1.484169 3.111115 3.005133 2.489082 2.166649 10 C 4.530304 1.476643 2.452238 3.829561 5.605812 11 O 2.432808 3.762667 3.649681 3.337554 2.990521 12 O 2.324266 3.132341 3.499153 3.160724 2.896121 13 O 5.310362 2.435525 2.957139 4.424036 6.375205 14 O 5.210921 2.315991 3.569905 4.775617 6.261857 15 C 3.688339 3.932262 4.581772 4.505996 4.228097 16 H 4.304765 4.562827 5.285292 5.126416 4.703868 17 H 4.121087 3.527789 4.401017 4.678144 4.861623 18 H 3.991590 4.683879 5.163102 4.977592 4.400650 19 C 6.619811 3.676574 4.831361 6.135154 7.684281 20 H 7.129542 4.304100 5.564929 6.760632 8.151885 21 H 7.072162 3.993084 5.015614 6.397997 8.139910 22 H 6.850036 4.085004 5.125807 6.439820 7.927834 6 7 8 9 10 6 H 0.000000 7 H 3.126553 0.000000 8 H 3.651758 2.518876 0.000000 9 C 2.777993 3.886211 3.485271 0.000000 10 C 2.190083 2.695976 4.546854 4.363882 0.000000 11 O 3.584884 4.329201 4.323059 1.205982 4.775104 12 O 2.347828 4.539253 4.122477 1.379690 4.330399 13 O 3.331283 2.725265 4.973407 5.288669 1.209738 14 O 2.416443 4.010339 5.597769 4.727536 1.380030 15 C 3.088937 5.561305 5.520518 2.416236 4.787707 16 H 3.570581 6.325378 6.057475 3.235538 5.419400 17 H 2.769389 5.300626 5.738348 2.864643 4.083480 18 H 3.981224 6.066169 5.995003 2.578383 5.527485 19 C 3.868252 5.061798 6.915333 6.082789 2.411773 20 H 4.235871 5.936333 7.565463 6.500585 3.242076 21 H 4.365276 5.074220 7.044987 6.733998 2.590841 22 H 4.360880 5.260272 7.279453 6.182288 2.831328 11 12 13 14 15 11 O 0.000000 12 O 2.266927 0.000000 13 O 5.598347 5.436518 0.000000 14 O 5.090022 4.355955 2.265403 0.000000 15 C 2.699635 1.453704 5.930475 4.424446 0.000000 16 H 3.690828 2.006847 6.609817 4.922371 1.094984 17 H 3.018737 2.071345 5.208886 3.537925 1.094907 18 H 2.424545 2.109433 6.599419 5.228826 1.095844 19 C 6.304760 5.727520 2.686107 1.452576 5.603052 20 H 6.768853 5.928434 3.695357 2.004513 5.625363 21 H 7.026018 6.450807 2.444501 2.105945 6.499736 22 H 6.193249 5.982339 2.951062 2.074336 5.739131 16 17 18 19 20 16 H 0.000000 17 H 1.815048 0.000000 18 H 1.815263 1.804237 0.000000 19 C 6.068401 4.606064 6.336693 0.000000 20 H 5.918841 4.619881 6.408080 1.094796 0.000000 21 H 6.956066 5.555585 7.269411 1.096015 1.815617 22 H 6.333687 4.692718 6.312753 1.094271 1.814855 21 22 21 H 0.000000 22 H 1.802639 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 2.425944 -1.204777 -0.256447 2 6 0 -0.633600 -0.690082 -0.408098 3 6 0 0.018880 -1.805896 -0.060429 4 6 0 1.418866 -2.067167 -0.420229 5 1 0 3.458437 -1.443225 -0.529947 6 1 0 -0.171859 0.120471 -0.988978 7 1 0 -0.472323 -2.602861 0.517182 8 1 0 1.601951 -3.067780 -0.834104 9 6 0 2.268728 0.146152 0.337718 10 6 0 -2.037557 -0.471126 -0.006304 11 8 0 2.394797 0.492811 1.485902 12 8 0 1.967212 1.035331 -0.673218 13 8 0 -2.832717 -1.241111 0.481863 14 8 0 -2.366557 0.840975 -0.279493 15 6 0 1.765095 2.423696 -0.292633 16 1 0 1.972533 2.965955 -1.221027 17 1 0 0.723161 2.537584 0.023949 18 1 0 2.451502 2.712176 0.511418 19 6 0 -3.704352 1.269302 0.090396 20 1 0 -3.849943 2.167960 -0.517712 21 1 0 -4.438978 0.491166 -0.146413 22 1 0 -3.708385 1.493894 1.161363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589383 0.5495476 0.4318020 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.584369361964 -2.276698093133 -0.484614590754 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.197331081719 -1.304065993816 -0.771194132094 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.035678970766 -3.412648186030 -0.114194102886 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.681267403561 -3.906378760579 -0.794117609393 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 6.535499683467 -2.727299947336 -1.001455431179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.324766031582 0.227657066816 -1.868898163878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.892561073052 -4.918693979502 0.977331988699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 3.027249241126 -5.797264315436 -1.576228008871 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 4.287274410322 0.276186488471 0.638194382996 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -3.850423870370 -0.890298884664 -0.011913520284 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 4.525510809460 0.931277861402 2.807948339750 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 3.717492143044 1.956491576040 -1.272198334330 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 -5.353060210874 -2.345360652224 0.910588551364 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 -4.472144207543 1.589212395957 -0.528164611984 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 3.335546025956 4.580122032680 -0.552996805188 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 3.727548084643 5.604843153313 -2.307406306028 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 1.366575394032 4.795339149445 0.045256790079 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 4.632666977860 5.125269979997 0.966439508321 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 -7.000210829280 2.398633158001 0.170823742181 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -7.275338089711 4.096850592063 -0.978334644331 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -8.388452315866 0.928168443786 -0.276679764957 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -7.007832490805 2.823049841874 2.194658286274 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2012592516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224730527525 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9943 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18924 -1.18245 -1.12621 -1.12238 -1.08326 Alpha occ. eigenvalues -- -1.02165 -0.96781 -0.93659 -0.87013 -0.81553 Alpha occ. eigenvalues -- -0.75074 -0.70891 -0.67970 -0.64168 -0.63233 Alpha occ. eigenvalues -- -0.61653 -0.61544 -0.60545 -0.58856 -0.55517 Alpha occ. eigenvalues -- -0.53574 -0.53296 -0.52300 -0.51728 -0.49805 Alpha occ. eigenvalues -- -0.48280 -0.47445 -0.44581 -0.42155 -0.41901 Alpha occ. eigenvalues -- -0.41189 -0.40774 -0.39633 Alpha virt. eigenvalues -- -0.03526 0.00502 0.01839 0.04127 0.04613 Alpha virt. eigenvalues -- 0.04967 0.10051 0.10644 0.12235 0.12530 Alpha virt. eigenvalues -- 0.13454 0.15888 0.16297 0.16839 0.17140 Alpha virt. eigenvalues -- 0.18284 0.18491 0.18859 0.18988 0.19054 Alpha virt. eigenvalues -- 0.19102 0.19222 0.20439 0.20585 0.20968 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18924 -1.18245 -1.12621 -1.12238 -1.08326 1 1 C 1S 0.10916 -0.00139 0.07568 -0.02389 0.38956 2 1PX -0.01167 -0.00166 -0.02631 0.01066 -0.13257 3 1PY 0.07729 0.00003 0.03270 0.00267 -0.05501 4 1PZ 0.05290 -0.00025 -0.02633 0.00124 -0.00156 5 2 C 1S 0.02042 0.11824 0.05160 0.00098 0.34245 6 1PX 0.00963 -0.08883 0.01433 -0.02913 0.07376 7 1PY -0.00156 -0.01415 -0.00229 0.06401 -0.09694 8 1PZ 0.00244 0.03673 0.00004 -0.01400 0.03157 9 3 C 1S 0.02443 0.05422 0.05159 -0.06114 0.44988 10 1PX 0.01009 -0.03726 0.00982 0.00531 0.06671 11 1PY 0.00996 0.02138 0.01485 -0.00342 0.07310 12 1PZ -0.00069 0.00137 -0.00858 0.00160 -0.04760 13 4 C 1S 0.03470 0.00340 0.05943 -0.03796 0.47905 14 1PX 0.00810 -0.00778 0.00048 0.00902 -0.01738 15 1PY 0.02777 0.00197 0.02559 -0.00678 0.10553 16 1PZ 0.01415 0.00123 -0.00238 -0.00360 0.03652 17 5 H 1S 0.03461 -0.00104 0.02337 -0.00680 0.12364 18 6 H 1S 0.01475 0.02662 0.03552 0.02063 0.12752 19 7 H 1S 0.00614 0.02952 0.01421 -0.02831 0.15090 20 8 H 1S 0.00488 0.00082 0.01708 -0.01302 0.16361 21 9 C 1S 0.49946 -0.00346 0.09835 -0.01005 0.10994 22 1PX 0.01689 -0.00139 -0.07612 0.00458 -0.01332 23 1PY 0.13225 -0.00085 0.11665 0.00161 -0.16214 24 1PZ 0.24477 -0.00320 -0.33638 0.02038 -0.06409 25 10 C 1S 0.00612 0.50177 0.01194 0.07159 0.08159 26 1PX 0.00367 -0.21448 0.01931 0.02018 0.12805 27 1PY -0.00029 -0.12729 0.02023 0.34583 0.02370 28 1PZ -0.00047 0.10910 -0.01170 -0.10742 -0.04524 29 11 O 1S 0.65651 -0.00644 -0.34074 0.02129 -0.08070 30 1PX -0.03802 0.00004 -0.00476 0.00037 -0.00308 31 1PY -0.08311 0.00089 0.07366 -0.00203 -0.04093 32 1PZ -0.32713 0.00283 0.05221 -0.00288 0.00140 33 12 O 1S 0.23743 0.00103 0.75706 -0.03365 -0.14525 34 1PX 0.02565 -0.00083 0.01517 -0.00204 0.00196 35 1PY -0.02038 0.00018 0.02297 0.00306 -0.11274 36 1PZ 0.15505 -0.00070 0.16446 -0.00769 -0.02421 37 13 O 1S 0.00123 0.64653 -0.03272 -0.33251 -0.11832 38 1PX 0.00179 0.21224 -0.00419 -0.09411 0.01176 39 1PY 0.00078 0.22562 -0.00391 -0.00331 -0.02128 40 1PZ -0.00065 -0.13602 0.00273 0.03182 0.00405 41 14 O 1S 0.00192 0.25281 0.03740 0.76275 0.03005 42 1PX 0.00144 -0.05097 0.00247 -0.10008 0.04502 43 1PY -0.00167 -0.14189 -0.00888 -0.11483 -0.03249 44 1PZ 0.00019 0.06033 0.00220 0.07242 -0.00510 45 15 C 1S 0.09455 0.00047 0.23935 -0.00692 -0.12597 46 1PX 0.01616 -0.00033 0.02576 -0.00160 -0.01189 47 1PY -0.06935 -0.00015 -0.16701 0.00671 0.04815 48 1PZ 0.01850 -0.00027 -0.02721 0.00104 0.01152 49 16 H 1S 0.02295 0.00025 0.08228 -0.00218 -0.04935 50 17 H 1S 0.03735 0.00056 0.08628 -0.00138 -0.04452 51 18 H 1S 0.05291 -0.00004 0.08590 -0.00241 -0.05024 52 19 C 1S -0.00034 0.10097 0.00666 0.25122 -0.03411 53 1PX 0.00011 0.05455 0.00636 0.15694 -0.00254 54 1PY -0.00018 -0.05483 -0.00249 -0.06745 0.00151 55 1PZ 0.00006 -0.00502 -0.00149 -0.03793 0.00115 56 20 H 1S -0.00018 0.02471 0.00218 0.08715 -0.01401 57 21 H 1S -0.00008 0.05442 0.00198 0.09051 -0.01535 58 22 H 1S -0.00008 0.04089 0.00228 0.09042 -0.01376 6 7 8 9 10 O O O O O Eigenvalues -- -1.02165 -0.96781 -0.93659 -0.87013 -0.81553 1 1 C 1S -0.38002 -0.09282 -0.23263 0.25501 -0.04981 2 1PX 0.03368 -0.06654 0.03049 0.10272 0.04171 3 1PY -0.00657 -0.15191 0.13564 0.13896 0.26482 4 1PZ -0.00375 -0.02433 0.02107 0.04202 0.09323 5 2 C 1S 0.44153 -0.04492 0.18366 0.22736 -0.03813 6 1PX -0.05827 0.13280 0.07512 -0.10887 0.19143 7 1PY -0.04306 -0.11561 -0.11102 0.07921 -0.15228 8 1PZ 0.04215 0.00311 0.02487 0.00766 0.01667 9 3 C 1S 0.24847 0.24119 0.20342 -0.19866 0.23014 10 1PX -0.15469 0.07282 -0.11149 -0.15040 -0.05169 11 1PY 0.11036 -0.04026 0.07147 0.14816 0.01909 12 1PZ -0.01793 -0.01677 -0.00664 0.00244 0.01856 13 4 C 1S -0.19763 0.22338 -0.21189 -0.24307 -0.21125 14 1PX -0.16697 -0.09249 -0.16059 0.16689 -0.18808 15 1PY -0.05987 -0.03859 -0.01407 0.11364 0.05847 16 1PZ -0.00567 0.01061 0.00564 0.00104 0.05348 17 5 H 1S -0.15163 -0.05028 -0.10748 0.14197 -0.04626 18 6 H 1S 0.15397 -0.03475 0.04662 0.10475 -0.03524 19 7 H 1S 0.09944 0.10067 0.08634 -0.10885 0.11309 20 8 H 1S -0.07375 0.10682 -0.10226 -0.14909 -0.15300 21 9 C 1S -0.18920 -0.22248 0.08638 0.17402 0.25616 22 1PX -0.01024 -0.00406 -0.02589 0.04662 0.01027 23 1PY 0.12896 0.04121 0.08808 -0.17773 -0.07999 24 1PZ 0.12403 0.14929 -0.07654 -0.05334 -0.08465 25 10 C 1S 0.22823 -0.19959 -0.08806 0.14713 -0.24958 26 1PX 0.22629 -0.07640 0.05288 0.15464 -0.09923 27 1PY 0.04027 -0.09470 -0.11160 -0.05084 -0.03304 28 1PZ -0.08502 0.05677 0.01980 -0.03695 0.05210 29 11 O 1S 0.11587 0.11349 -0.02146 -0.15667 -0.22852 30 1PX -0.00535 -0.00372 -0.00766 0.01442 -0.00667 31 1PY 0.03951 0.02829 0.01177 -0.06307 -0.04799 32 1PZ 0.02493 0.05175 -0.03148 -0.05462 -0.12969 33 12 O 1S 0.01304 -0.05190 0.12069 -0.21479 -0.23026 34 1PX -0.04134 -0.06469 0.04660 0.00106 0.04143 35 1PY 0.16403 0.29319 -0.23662 0.02265 -0.10982 36 1PZ -0.02057 -0.04969 0.04444 0.02319 0.11758 37 13 O 1S -0.18288 0.08216 -0.00845 -0.12415 0.18868 38 1PX 0.05438 -0.03724 0.00078 0.06147 -0.07703 39 1PY -0.01402 -0.02889 -0.03866 0.00828 -0.08066 40 1PZ -0.01244 0.02188 0.01264 -0.02421 0.05535 41 14 O 1S -0.02391 -0.03763 -0.11367 -0.21126 0.24989 42 1PX 0.17079 -0.21688 -0.18382 -0.03230 -0.05135 43 1PY -0.12402 0.18817 0.16676 0.00134 0.15905 44 1PZ -0.02345 0.02422 0.01935 0.01381 -0.02685 45 15 C 1S 0.16961 0.38229 -0.39486 0.28811 0.19642 46 1PX -0.00134 -0.00293 0.00798 -0.01872 -0.01344 47 1PY -0.02228 -0.00251 -0.03677 0.10883 0.13677 48 1PZ -0.01473 -0.02714 0.01806 0.02502 0.07336 49 16 H 1S 0.07499 0.18057 -0.19376 0.14872 0.09473 50 17 H 1S 0.07352 0.16599 -0.17940 0.15269 0.11798 51 18 H 1S 0.06703 0.15859 -0.17115 0.14773 0.13364 52 19 C 1S -0.21135 0.36382 0.39568 0.28663 -0.21049 53 1PX -0.03250 0.01522 -0.02112 -0.09996 0.15840 54 1PY 0.00279 0.02018 0.03548 0.03818 -0.01555 55 1PZ 0.01247 -0.01193 -0.00237 0.02722 -0.05489 56 20 H 1S -0.09274 0.17256 0.19484 0.14818 -0.10177 57 21 H 1S -0.08590 0.15026 0.17007 0.14654 -0.14177 58 22 H 1S -0.08637 0.15780 0.17979 0.14997 -0.13047 11 12 13 14 15 O O O O O Eigenvalues -- -0.75074 -0.70891 -0.67970 -0.64168 -0.63233 1 1 C 1S 0.20619 0.16807 0.01448 0.09041 0.06136 2 1PX 0.09357 0.23821 0.16404 0.26456 -0.21957 3 1PY -0.07658 0.09925 -0.17583 -0.06304 -0.06901 4 1PZ -0.04166 0.07107 -0.12792 -0.17407 -0.05577 5 2 C 1S 0.23658 -0.21372 0.01205 0.04814 -0.07674 6 1PX 0.12234 -0.12078 -0.25489 0.20960 0.05185 7 1PY -0.01066 -0.23927 -0.08604 -0.07621 -0.15835 8 1PZ -0.03706 0.17181 0.09537 -0.05796 0.13887 9 3 C 1S -0.08773 0.23401 -0.04668 0.09333 0.01217 10 1PX -0.14606 -0.16510 -0.18850 -0.08540 -0.05481 11 1PY 0.24004 -0.19802 -0.11263 0.09074 0.14121 12 1PZ -0.05090 0.17311 0.06265 -0.06019 0.04503 13 4 C 1S -0.14025 -0.16725 0.05875 -0.08211 -0.05207 14 1PX 0.19323 -0.04000 0.17431 0.01868 0.11623 15 1PY 0.14060 -0.01361 -0.22037 -0.01113 0.28763 16 1PZ -0.01540 0.08656 -0.10613 -0.08649 0.05752 17 5 H 1S 0.16200 0.19106 0.14387 0.24099 -0.08403 18 6 H 1S 0.14485 -0.28568 -0.13150 0.04940 -0.13220 19 7 H 1S -0.11642 0.29079 0.10331 0.00605 -0.03248 20 8 H 1S -0.11957 -0.09275 0.19818 -0.01144 -0.20204 21 9 C 1S -0.17828 -0.02869 -0.01709 -0.12090 -0.09826 22 1PX 0.04075 0.17573 0.07877 0.15908 -0.23274 23 1PY -0.12398 -0.20954 0.25643 0.17953 0.04409 24 1PZ 0.05973 0.03224 -0.06520 -0.16977 -0.10200 25 10 C 1S -0.20257 0.09020 0.05545 -0.10400 0.06729 26 1PX 0.07675 -0.03500 0.21459 -0.17008 -0.07699 27 1PY -0.12297 -0.00199 -0.22492 0.19004 -0.06702 28 1PZ 0.01006 0.04157 -0.00365 -0.01461 0.15904 29 11 O 1S 0.18741 0.04741 -0.01246 0.21954 0.21663 30 1PX 0.03783 0.12172 0.05943 0.17426 -0.16846 31 1PY -0.04051 -0.12393 0.18451 0.25114 0.13810 32 1PZ 0.16173 0.06664 -0.06330 0.17963 0.25093 33 12 O 1S 0.18618 0.14537 -0.10595 -0.02972 -0.00299 34 1PX -0.07195 0.05999 0.17181 0.23115 -0.14158 35 1PY 0.16908 0.19148 -0.10535 -0.17480 -0.21384 36 1PZ -0.21494 -0.21745 0.20629 0.05630 0.06651 37 13 O 1S 0.21621 -0.18931 -0.06155 0.10362 -0.26030 38 1PX -0.04766 0.10149 0.20269 -0.24165 0.20584 39 1PY -0.16515 0.08803 -0.12543 0.05527 0.20768 40 1PZ 0.06434 -0.03789 -0.02568 0.04939 -0.03038 41 14 O 1S 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0.00000 0.85367 Gross orbital populations: 1 1 1 C 1S 1.12274 2 1PX 1.09447 3 1PY 0.99568 4 1PZ 1.06381 5 2 C 1S 1.12700 6 1PX 1.01688 7 1PY 1.07176 8 1PZ 1.09586 9 3 C 1S 1.11520 10 1PX 0.97473 11 1PY 1.00630 12 1PZ 0.94580 13 4 C 1S 1.10904 14 1PX 0.96339 15 1PY 1.04891 16 1PZ 0.95304 17 5 H 1S 0.80646 18 6 H 1S 0.78772 19 7 H 1S 0.82612 20 8 H 1S 0.83380 21 9 C 1S 1.08878 22 1PX 0.66876 23 1PY 0.82920 24 1PZ 0.77975 25 10 C 1S 1.08635 26 1PX 0.83978 27 1PY 0.74672 28 1PZ 0.69321 29 11 O 1S 1.85150 30 1PX 1.52878 31 1PY 1.77894 32 1PZ 1.32973 33 12 O 1S 1.85079 34 1PX 1.80339 35 1PY 1.28409 36 1PZ 1.49665 37 13 O 1S 1.85233 38 1PX 1.57657 39 1PY 1.59119 40 1PZ 1.49037 41 14 O 1S 1.84976 42 1PX 1.40290 43 1PY 1.41380 44 1PZ 1.76544 45 15 C 1S 1.10594 46 1PX 1.15024 47 1PY 0.78690 48 1PZ 1.14162 49 16 H 1S 0.84273 50 17 H 1S 0.84981 51 18 H 1S 0.84354 52 19 C 1S 1.10478 53 1PX 0.83837 54 1PY 1.10444 55 1PZ 1.13169 56 20 H 1S 0.84442 57 21 H 1S 0.84441 58 22 H 1S 0.85367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.276690 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.311491 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.042019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.074376 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.806462 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.787717 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 6.434925 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.510456 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.431896 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.184687 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842734 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849807 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843540 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.179279 0.000000 0.000000 0.000000 20 H 0.000000 0.844422 0.000000 0.000000 21 H 0.000000 0.000000 0.844410 0.000000 22 H 0.000000 0.000000 0.000000 0.853665 Mulliken charges: 1 1 C -0.276690 2 C -0.311491 3 C -0.042019 4 C -0.074376 5 H 0.193538 6 H 0.212283 7 H 0.173880 8 H 0.166196 9 C 0.633510 10 C 0.633929 11 O -0.488939 12 O -0.434925 13 O -0.510456 14 O -0.431896 15 C -0.184687 16 H 0.157266 17 H 0.150193 18 H 0.156460 19 C -0.179279 20 H 0.155578 21 H 0.155590 22 H 0.146335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083152 2 C -0.099209 3 C 0.131861 4 C 0.091820 9 C 0.633510 10 C 0.633929 11 O -0.488939 12 O -0.434925 13 O -0.510456 14 O -0.431896 15 C 0.279233 19 C 0.278223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6325 Y= 0.7405 Z= -2.2099 Tot= 2.4150 N-N= 4.112012592516D+02 E-N=-7.379751179660D+02 KE=-3.932410091284D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189236 -0.972762 2 O -1.182448 -0.971374 3 O -1.126205 -0.919918 4 O -1.122378 -0.915018 5 O -1.083263 -1.054040 6 O -1.021650 -0.973098 7 O -0.967812 -0.908072 8 O -0.936593 -0.898168 9 O -0.870132 -0.837069 10 O -0.815535 -0.741568 11 O -0.750736 -0.658182 12 O -0.708907 -0.665059 13 O -0.679698 -0.580621 14 O -0.641682 -0.535459 15 O -0.632327 -0.520183 16 O -0.616533 -0.493363 17 O -0.615441 -0.497684 18 O -0.605455 -0.513494 19 O -0.588565 -0.531383 20 O -0.555173 -0.490477 21 O -0.535744 -0.470377 22 O -0.532958 -0.467131 23 O -0.523000 -0.452668 24 O -0.517283 -0.471584 25 O -0.498054 -0.448707 26 O -0.482798 -0.395160 27 O -0.474448 -0.392875 28 O -0.445808 -0.418036 29 O -0.421550 -0.283042 30 O -0.419010 -0.279914 31 O -0.411892 -0.258660 32 O -0.407737 -0.262392 33 O -0.396328 -0.384509 34 V -0.035256 -0.293617 35 V 0.005021 -0.256699 36 V 0.018387 -0.204681 37 V 0.041271 -0.200570 38 V 0.046133 -0.193867 39 V 0.049667 -0.217311 40 V 0.100515 -0.182631 41 V 0.106437 -0.172280 42 V 0.122347 -0.117467 43 V 0.125297 -0.111182 44 V 0.134541 -0.172894 45 V 0.158880 -0.134183 46 V 0.162968 -0.112682 47 V 0.168394 -0.126980 48 V 0.171396 -0.203559 49 V 0.182837 -0.242078 50 V 0.184910 -0.227413 51 V 0.188593 -0.251521 52 V 0.189877 -0.243000 53 V 0.190544 -0.236502 54 V 0.191022 -0.246786 55 V 0.192216 -0.230146 56 V 0.204388 -0.269680 57 V 0.205853 -0.268454 58 V 0.209683 -0.248021 Total kinetic energy from orbitals=-3.932410091284D+01 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 -0.000000817 0.000014151 0.000022265 2 6 0.000019839 -0.000049553 0.000027716 3 6 0.000021836 -0.000045922 0.000023887 4 6 0.000027486 -0.000023953 0.000024299 5 1 0.000003104 0.000005430 0.000000877 6 1 0.000001473 -0.000004824 0.000004916 7 1 0.000002901 -0.000003784 0.000000708 8 1 0.000005219 -0.000002139 0.000001817 9 6 -0.000100671 -0.000021387 0.000075675 10 6 0.000036218 -0.000019966 -0.000014893 11 8 -0.000438387 0.000028914 -0.000129197 12 8 0.000145233 0.000046367 0.000105668 13 8 0.000042492 0.000006781 -0.000074811 14 8 0.000091494 -0.000020433 -0.000013788 15 6 0.000027024 0.000005433 0.000053078 16 1 0.000028579 0.000013204 0.000026491 17 1 -0.000041362 0.000005568 0.000014635 18 1 0.000010201 0.000010764 -0.000039208 19 6 0.000107618 0.000040285 -0.000077332 20 1 0.000005487 0.000008052 0.000011659 21 1 -0.000012332 -0.000013836 -0.000016287 22 1 0.000017368 0.000020849 -0.000028178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438387 RMS 0.000069508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001387614 RMS 0.000308238 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00975 0.00981 0.00996 0.01075 0.01177 Eigenvalues --- 0.01270 0.01331 0.01956 0.01960 0.02041 Eigenvalues --- 0.02056 0.02091 0.02107 0.02902 0.02936 Eigenvalues --- 0.10260 0.10267 0.10907 0.10907 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22001 0.24995 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.33679 Eigenvalues --- 0.33802 0.33882 0.34097 0.34127 0.34146 Eigenvalues --- 0.34243 0.34252 0.34264 0.34309 0.34324 Eigenvalues --- 0.34957 0.35872 0.37764 0.37909 0.49097 Eigenvalues --- 0.49159 0.57537 0.58123 1.00078 1.01874 RFO step: Lambda=-1.73015844D-04 EMin= 9.75367757D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06146172 RMS(Int)= 0.00134423 Iteration 2 RMS(Cart)= 0.00246923 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00002443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52457 0.00024 0.00000 0.00042 0.00042 2.52499 R2 2.06811 0.00000 0.00000 0.00000 0.00000 2.06810 R3 2.80467 -0.00007 0.00000 -0.00020 -0.00020 2.80448 R4 2.52944 0.00021 0.00000 0.00037 0.00037 2.52981 R5 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 R6 2.79045 0.00022 0.00000 0.00064 0.00064 2.79109 R7 2.77582 0.00031 0.00000 0.00086 0.00086 2.77669 R8 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 R9 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07529 R10 2.27898 -0.00010 0.00000 -0.00010 -0.00010 2.27888 R11 2.60724 -0.00015 0.00000 -0.00031 -0.00031 2.60693 R12 2.28607 0.00001 0.00000 0.00001 0.00001 2.28608 R13 2.60788 0.00003 0.00000 0.00006 0.00006 2.60794 R14 2.74710 -0.00002 0.00000 -0.00005 -0.00005 2.74705 R15 2.74497 0.00007 0.00000 0.00017 0.00017 2.74515 R16 2.06922 -0.00004 0.00000 -0.00011 -0.00011 2.06911 R17 2.06907 -0.00004 0.00000 -0.00011 -0.00011 2.06897 R18 2.07084 -0.00004 0.00000 -0.00011 -0.00011 2.07073 R19 2.06887 -0.00001 0.00000 -0.00004 -0.00004 2.06883 R20 2.07117 -0.00001 0.00000 -0.00004 -0.00004 2.07113 R21 2.06787 -0.00003 0.00000 -0.00009 -0.00009 2.06778 A1 2.14112 -0.00047 0.00000 -0.00216 -0.00216 2.13897 A2 2.16133 0.00095 0.00000 0.00430 0.00430 2.16563 A3 1.98047 -0.00048 0.00000 -0.00220 -0.00220 1.97826 A4 2.14998 0.00007 0.00000 0.00042 0.00037 2.15036 A5 2.11344 -0.00014 0.00000 -0.00057 -0.00062 2.11282 A6 2.01967 0.00007 0.00000 0.00038 0.00033 2.02000 A7 2.15226 0.00045 0.00000 0.00203 0.00195 2.15421 A8 2.12077 -0.00023 0.00000 -0.00112 -0.00119 2.11958 A9 2.01013 -0.00022 0.00000 -0.00106 -0.00113 2.00900 A10 2.18171 0.00139 0.00000 0.00634 0.00632 2.18803 A11 2.10446 -0.00069 0.00000 -0.00308 -0.00309 2.10137 A12 1.99684 -0.00069 0.00000 -0.00308 -0.00310 1.99374 A13 2.25457 -0.00018 0.00000 -0.00076 -0.00076 2.25381 A14 1.89276 0.00024 0.00000 0.00093 0.00092 1.89369 A15 2.13554 -0.00006 0.00000 -0.00028 -0.00029 2.13526 A16 2.26577 -0.00015 0.00000 -0.00061 -0.00071 2.26507 A17 1.88997 0.00036 0.00000 0.00145 0.00136 1.89133 A18 2.12744 -0.00021 0.00000 -0.00084 -0.00093 2.12651 A19 2.04212 -0.00018 0.00000 -0.00072 -0.00072 2.04140 A20 2.03702 -0.00014 0.00000 -0.00055 -0.00055 2.03647 A21 1.79738 0.00001 0.00000 0.00006 0.00006 1.79744 A22 1.88320 0.00001 0.00000 0.00006 0.00006 1.88326 A23 1.93523 -0.00001 0.00000 -0.00009 -0.00009 1.93514 A24 1.95403 0.00000 0.00000 0.00001 0.00001 1.95403 A25 1.95311 0.00000 0.00000 0.00001 0.00001 1.95312 A26 1.93535 0.00000 0.00000 -0.00005 -0.00005 1.93531 A27 1.79577 0.00001 0.00000 0.00006 0.00006 1.79583 A28 1.93150 -0.00002 0.00000 -0.00012 -0.00012 1.93138 A29 1.88929 0.00003 0.00000 0.00017 0.00017 1.88946 A30 1.95371 -0.00001 0.00000 -0.00011 -0.00011 1.95360 A31 1.95483 0.00000 0.00000 0.00004 0.00004 1.95487 A32 1.93340 -0.00001 0.00000 -0.00003 -0.00003 1.93337 D1 3.13140 0.00046 0.00000 0.01642 0.01642 -3.13536 D2 0.01112 0.00023 0.00000 0.00590 0.00590 0.01702 D3 0.01634 0.00051 0.00000 0.01926 0.01926 0.03560 D4 -3.10394 0.00029 0.00000 0.00874 0.00874 -3.09520 D5 1.61637 0.00035 0.00000 0.03581 0.03581 1.65218 D6 -1.55210 0.00029 0.00000 0.03105 0.03105 -1.52105 D7 -1.50087 0.00040 0.00000 0.03842 0.03842 -1.46245 D8 1.61384 0.00034 0.00000 0.03367 0.03367 1.64751 D9 -0.00248 -0.00036 0.00000 -0.01268 -0.01268 -0.01516 D10 -3.13564 0.00014 0.00000 0.01073 0.01073 -3.12491 D11 -3.12910 -0.00075 0.00000 -0.03159 -0.03159 3.12250 D12 0.02093 -0.00025 0.00000 -0.00818 -0.00818 0.01275 D13 -0.19176 0.00008 0.00000 0.00246 0.00246 -0.18930 D14 2.94971 0.00043 0.00000 0.02814 0.02813 2.97785 D15 2.96375 -0.00028 0.00000 -0.01511 -0.01511 2.94864 D16 -0.17797 0.00006 0.00000 0.01057 0.01057 -0.16740 D17 0.84590 0.00030 0.00000 0.02055 0.02055 0.86645 D18 -2.31584 0.00051 0.00000 0.03049 0.03049 -2.28535 D19 -2.30363 -0.00017 0.00000 -0.00150 -0.00151 -2.30514 D20 0.81781 0.00005 0.00000 0.00844 0.00844 0.82624 D21 3.13553 0.00002 0.00000 0.00189 0.00189 3.13742 D22 -0.03072 -0.00004 0.00000 -0.00249 -0.00249 -0.03321 D23 -3.10560 -0.00038 0.00000 -0.02285 -0.02285 -3.12845 D24 0.03588 -0.00007 0.00000 0.00037 0.00037 0.03625 D25 2.73380 0.00004 0.00000 0.00379 0.00379 2.73760 D26 -1.48054 0.00004 0.00000 0.00386 0.00386 -1.47669 D27 0.64205 0.00004 0.00000 0.00378 0.00378 0.64583 D28 -2.80473 -0.00002 0.00000 -0.00254 -0.00254 -2.80727 D29 -0.71499 -0.00003 0.00000 -0.00269 -0.00269 -0.71768 D30 1.40683 -0.00003 0.00000 -0.00269 -0.00269 1.40413 Item Value Threshold Converged? Maximum Force 0.001388 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.260203 0.001800 NO RMS Displacement 0.062993 0.001200 NO Predicted change in Energy=-8.740602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345976 1.340347 -0.137260 2 6 0 0.673943 0.604070 -0.417255 3 6 0 0.110590 1.745793 -0.003409 4 6 0 -1.276201 2.121944 -0.310549 5 1 0 -3.360248 1.666374 -0.387575 6 1 0 0.138590 -0.151076 -1.009517 7 1 0 0.678565 2.489090 0.575365 8 1 0 -1.390382 3.141208 -0.703096 9 6 0 -2.292915 -0.026176 0.439150 10 6 0 2.081246 0.289349 -0.098000 11 8 0 -2.462370 -0.378068 1.580081 12 8 0 -2.042776 -0.921711 -0.579939 13 8 0 2.945229 0.995010 0.370028 14 8 0 2.326508 -1.020064 -0.458353 15 6 0 -1.947706 -2.325653 -0.215127 16 1 0 -2.177053 -2.839948 -1.154152 17 1 0 -0.922509 -2.518316 0.117361 18 1 0 -2.667196 -2.573830 0.573216 19 6 0 3.664185 -1.526702 -0.205008 20 1 0 3.723687 -2.399304 -0.863461 21 1 0 4.417737 -0.771732 -0.456768 22 1 0 3.731140 -1.804723 0.851185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.120964 0.000000 3 C 2.493396 1.338718 0.000000 4 C 1.336167 2.473538 1.469359 0.000000 5 H 1.094394 4.171818 3.492937 2.134649 0.000000 6 H 3.026259 1.098919 2.147359 2.767094 3.991466 7 H 3.312899 2.130403 1.100030 2.177327 4.232745 8 H 2.115757 3.283323 2.165563 1.098194 2.480939 9 C 1.484065 3.151648 3.018703 2.492022 2.165040 10 C 4.550433 1.476982 2.452277 3.830931 5.620490 11 O 2.432233 3.845829 3.693014 3.351349 2.976172 12 O 2.324823 3.120102 3.476342 3.150245 2.910484 13 O 5.326673 2.435444 2.956062 4.421949 6.386214 14 O 5.244688 2.317427 3.573126 4.782632 6.289766 15 C 3.688393 3.936645 4.567065 4.499016 4.238076 16 H 4.305517 4.531276 5.252289 5.113078 4.721708 17 H 4.120724 3.547360 4.389134 4.673351 4.869205 18 H 3.991082 4.716279 5.167952 4.976565 4.402586 19 C 6.659324 3.677878 4.835070 6.142570 7.718272 20 H 7.166113 4.303521 5.565607 6.763599 8.181585 21 H 7.093009 3.988782 5.009489 6.388714 8.151453 22 H 6.913743 4.093614 5.142458 6.468525 7.991923 6 7 8 9 10 6 H 0.000000 7 H 3.126324 0.000000 8 H 3.642908 2.517988 0.000000 9 C 2.833100 3.895487 3.485916 0.000000 10 C 2.190605 2.694401 4.533370 4.418300 0.000000 11 O 3.677300 4.369843 4.329822 1.205930 4.889361 12 O 2.353035 4.513756 4.116807 1.379527 4.325100 13 O 3.330747 2.722536 4.955328 5.337204 1.209741 14 O 2.417831 4.012287 5.584922 4.809615 1.380061 15 C 3.116484 5.541113 5.516819 2.415542 4.804624 16 H 3.551501 6.288437 6.049506 3.235637 5.388977 17 H 2.828358 5.277056 5.737792 2.862223 4.117269 18 H 4.030783 6.068548 5.993403 2.578488 5.585340 19 C 3.869031 5.064533 6.898269 6.176857 2.411470 20 H 4.234239 5.936277 7.541663 6.597578 3.242282 21 H 4.359110 5.067510 7.007569 6.811121 2.591099 22 H 4.370719 5.275521 7.287525 6.294620 2.829884 11 12 13 14 15 11 O 0.000000 12 O 2.266560 0.000000 13 O 5.708913 5.427380 0.000000 14 O 5.244113 4.372082 2.264851 0.000000 15 C 2.698284 1.453678 5.942223 4.475783 0.000000 16 H 3.690297 2.006834 6.577826 4.906952 1.094928 17 H 3.015192 2.071321 5.231318 3.623854 1.094850 18 H 2.424273 2.109304 6.654112 5.330610 1.095784 19 C 6.483871 5.751174 2.684510 1.452669 5.668487 20 H 6.951517 5.959510 3.694436 2.004626 5.708806 21 H 7.186069 6.463427 2.444023 2.105922 6.556823 22 H 6.397359 6.013812 2.947486 2.074505 5.801524 16 17 18 19 20 16 H 0.000000 17 H 1.814959 0.000000 18 H 1.815175 1.804111 0.000000 19 C 6.061812 4.703720 6.464402 0.000000 20 H 5.924307 4.750086 6.552700 1.094776 0.000000 21 H 6.946590 5.647867 7.382729 1.095994 1.815514 22 H 6.324541 4.764889 6.450387 1.094222 1.814825 21 22 21 H 0.000000 22 H 1.802561 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 2.420691 -1.212636 -0.305767 2 6 0 -0.651733 -0.670178 -0.385542 3 6 0 0.007968 -1.782182 -0.038546 4 6 0 1.394795 -2.058480 -0.437777 5 1 0 3.436698 -1.464872 -0.624836 6 1 0 -0.203058 0.132976 -0.986588 7 1 0 -0.474784 -2.575334 0.551308 8 1 0 1.550137 -3.058010 -0.865372 9 6 0 2.315104 0.132781 0.311610 10 6 0 -2.054307 -0.456808 0.025233 11 8 0 2.530722 0.466803 1.450120 12 8 0 1.946370 1.034776 -0.664882 13 8 0 -2.841063 -1.229180 0.523158 14 8 0 -2.404686 0.842101 -0.282399 15 6 0 1.783655 2.419974 -0.255092 16 1 0 1.921898 2.971278 -1.190945 17 1 0 0.770337 2.536429 0.142805 18 1 0 2.532355 2.695468 0.496103 19 6 0 -3.754251 1.253125 0.063981 20 1 0 -3.909673 2.135899 -0.564581 21 1 0 -4.471652 0.456607 -0.164267 22 1 0 -3.774525 1.499980 1.129801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3771755 0.5373979 0.4251129 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4075284394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001541 -0.004097 0.001257 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224816075859 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9943 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 0.000640477 0.000207287 0.000366887 2 6 -0.000230542 0.000341638 0.000144082 3 6 0.000013758 0.000350741 -0.000721602 4 6 -0.000103377 -0.001094336 -0.000114279 5 1 -0.000147408 0.000114644 0.000226215 6 1 -0.000285616 -0.000220729 0.000520828 7 1 -0.000128590 -0.000196448 0.000504848 8 1 0.000095753 0.000190595 -0.000036614 9 6 0.000005951 0.000150214 -0.000488127 10 6 0.000278945 0.000253134 -0.001742999 11 8 -0.000275271 0.000084054 0.000045006 12 8 0.000258968 -0.000006011 0.000095623 13 8 -0.000122815 -0.000073832 0.000787339 14 8 -0.000068607 -0.000066145 0.000376725 15 6 0.000096501 -0.000034667 0.000005660 16 1 0.000023835 0.000001648 0.000003838 17 1 -0.000049152 -0.000010530 -0.000013923 18 1 -0.000015192 0.000007281 -0.000021026 19 6 0.000013962 -0.000007322 0.000106444 20 1 -0.000036649 0.000003547 -0.000002103 21 1 -0.000022611 0.000006988 -0.000021335 22 1 0.000057679 -0.000001752 -0.000021488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742999 RMS 0.000346274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000703375 RMS 0.000216629 Search for a local minimum. Step number 2 out of a maximum of 93 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 DE= -8.55D-05 DEPred=-8.74D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0313D-01 Trust test= 9.79D-01 RLast= 1.01D-01 DXMaxT set to 3.03D-01 ITU= 1 0 Eigenvalues --- 0.00497 0.00981 0.00996 0.01072 0.01177 Eigenvalues --- 0.01273 0.01595 0.01946 0.01960 0.02040 Eigenvalues --- 0.02070 0.02094 0.02651 0.02759 0.03871 Eigenvalues --- 0.10261 0.10268 0.10906 0.10907 0.15996 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.21573 Eigenvalues --- 0.22000 0.22001 0.22871 0.24898 0.24994 Eigenvalues --- 0.24997 0.25000 0.25000 0.25120 0.33681 Eigenvalues --- 0.33802 0.33898 0.34126 0.34132 0.34148 Eigenvalues --- 0.34243 0.34251 0.34264 0.34319 0.34324 Eigenvalues --- 0.34964 0.36418 0.37766 0.37908 0.49101 Eigenvalues --- 0.49166 0.57644 0.58795 1.00096 1.01883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.86447848D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99637 0.00363 Iteration 1 RMS(Cart)= 0.05438112 RMS(Int)= 0.00178369 Iteration 2 RMS(Cart)= 0.00248770 RMS(Int)= 0.00004718 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00004714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52499 -0.00070 0.00000 -0.00082 -0.00082 2.52417 R2 2.06810 0.00012 0.00000 0.00034 0.00034 2.06845 R3 2.80448 -0.00032 0.00000 -0.00111 -0.00111 2.80336 R4 2.52981 -0.00042 0.00000 -0.00039 -0.00040 2.52942 R5 2.07666 0.00001 0.00000 0.00003 0.00003 2.07669 R6 2.79109 -0.00004 0.00000 0.00047 0.00047 2.79156 R7 2.77669 -0.00062 0.00000 -0.00092 -0.00093 2.77576 R8 2.07876 0.00007 0.00000 0.00019 0.00019 2.07895 R9 2.07529 0.00018 0.00000 0.00052 0.00052 2.07581 R10 2.27888 0.00006 0.00000 -0.00003 -0.00003 2.27884 R11 2.60693 0.00003 0.00000 -0.00021 -0.00021 2.60672 R12 2.28608 0.00017 0.00000 0.00018 0.00018 2.28626 R13 2.60794 -0.00006 0.00000 -0.00007 -0.00007 2.60786 R14 2.74705 0.00003 0.00000 0.00004 0.00004 2.74709 R15 2.74515 0.00002 0.00000 0.00022 0.00022 2.74536 R16 2.06911 -0.00001 0.00000 -0.00012 -0.00012 2.06899 R17 2.06897 -0.00005 0.00000 -0.00024 -0.00024 2.06873 R18 2.07073 -0.00001 0.00000 -0.00012 -0.00012 2.07061 R19 2.06883 0.00000 0.00000 -0.00005 -0.00004 2.06878 R20 2.07113 -0.00001 0.00000 -0.00005 -0.00005 2.07107 R21 2.06778 -0.00002 0.00000 -0.00013 -0.00013 2.06765 A1 2.13897 0.00003 0.00001 -0.00173 -0.00173 2.13724 A2 2.16563 -0.00001 -0.00002 0.00391 0.00389 2.16952 A3 1.97826 -0.00002 0.00001 -0.00213 -0.00213 1.97614 A4 2.15036 -0.00009 0.00000 -0.00033 -0.00033 2.15002 A5 2.11282 -0.00006 0.00000 -0.00085 -0.00085 2.11197 A6 2.02000 0.00015 0.00000 0.00116 0.00115 2.02116 A7 2.15421 -0.00041 -0.00001 -0.00003 -0.00005 2.15416 A8 2.11958 0.00021 0.00000 -0.00005 -0.00005 2.11953 A9 2.00900 0.00020 0.00000 -0.00010 -0.00010 2.00890 A10 2.18803 0.00000 -0.00002 0.00576 0.00572 2.19376 A11 2.10137 0.00012 0.00001 -0.00207 -0.00207 2.09930 A12 1.99374 -0.00012 0.00001 -0.00360 -0.00361 1.99013 A13 2.25381 -0.00023 0.00000 -0.00151 -0.00152 2.25229 A14 1.89369 0.00015 0.00000 0.00156 0.00155 1.89524 A15 2.13526 0.00008 0.00000 0.00017 0.00017 2.13542 A16 2.26507 -0.00016 0.00000 -0.00094 -0.00119 2.26388 A17 1.89133 0.00020 0.00000 0.00242 0.00216 1.89349 A18 2.12651 -0.00002 0.00000 -0.00056 -0.00081 2.12570 A19 2.04140 0.00011 0.00000 -0.00022 -0.00021 2.04118 A20 2.03647 -0.00003 0.00000 -0.00061 -0.00061 2.03586 A21 1.79744 0.00000 0.00000 0.00002 0.00002 1.79746 A22 1.88326 0.00004 0.00000 0.00029 0.00029 1.88355 A23 1.93514 -0.00002 0.00000 -0.00020 -0.00020 1.93495 A24 1.95403 -0.00002 0.00000 -0.00014 -0.00014 1.95389 A25 1.95312 0.00000 0.00000 -0.00002 -0.00002 1.95311 A26 1.93531 0.00001 0.00000 0.00005 0.00005 1.93535 A27 1.79583 -0.00007 0.00000 -0.00040 -0.00040 1.79543 A28 1.93138 -0.00005 0.00000 -0.00045 -0.00045 1.93093 A29 1.88946 0.00012 0.00000 0.00092 0.00092 1.89038 A30 1.95360 0.00001 0.00000 -0.00011 -0.00011 1.95349 A31 1.95487 0.00000 0.00000 0.00005 0.00005 1.95492 A32 1.93337 -0.00001 0.00000 -0.00001 -0.00001 1.93336 D1 -3.13536 0.00004 -0.00006 0.01726 0.01721 -3.11816 D2 0.01702 0.00002 -0.00002 0.00664 0.00662 0.02364 D3 0.03560 -0.00005 -0.00007 0.01538 0.01531 0.05091 D4 -3.09520 -0.00007 -0.00003 0.00475 0.00472 -3.09048 D5 1.65218 0.00029 -0.00013 0.06225 0.06212 1.71431 D6 -1.52105 0.00045 -0.00011 0.07040 0.07028 -1.45077 D7 -1.46245 0.00021 -0.00014 0.06053 0.06039 -1.40206 D8 1.64751 0.00037 -0.00012 0.06867 0.06854 1.71605 D9 -0.01516 -0.00023 0.00005 -0.01932 -0.01928 -0.03443 D10 -3.12491 -0.00053 -0.00004 -0.01219 -0.01223 -3.13714 D11 3.12250 0.00001 0.00011 -0.02471 -0.02460 3.09790 D12 0.01275 -0.00029 0.00003 -0.01758 -0.01755 -0.00481 D13 -0.18930 0.00038 -0.00001 0.03443 0.03442 -0.15487 D14 2.97785 -0.00049 -0.00010 -0.00706 -0.00715 2.97069 D15 2.94864 0.00061 0.00005 0.02942 0.02947 2.97811 D16 -0.16740 -0.00026 -0.00004 -0.01207 -0.01210 -0.17951 D17 0.86645 -0.00021 -0.00007 0.00673 0.00666 0.87311 D18 -2.28535 -0.00019 -0.00011 0.01679 0.01667 -2.26868 D19 -2.30514 0.00007 0.00001 0.00001 0.00002 -2.30512 D20 0.82624 0.00009 -0.00003 0.01007 0.01004 0.83628 D21 3.13742 -0.00008 -0.00001 -0.00470 -0.00471 3.13271 D22 -0.03321 0.00006 0.00001 0.00273 0.00275 -0.03047 D23 -3.12845 0.00036 0.00008 0.00668 0.00676 -3.12169 D24 0.03625 -0.00043 0.00000 -0.03085 -0.03085 0.00540 D25 2.73760 0.00003 -0.00001 0.00633 0.00632 2.74391 D26 -1.47669 0.00002 -0.00001 0.00631 0.00629 -1.47039 D27 0.64583 0.00004 -0.00001 0.00643 0.00642 0.65225 D28 -2.80727 0.00000 0.00001 -0.00458 -0.00457 -2.81184 D29 -0.71768 -0.00005 0.00001 -0.00516 -0.00515 -0.72282 D30 1.40413 -0.00002 0.00001 -0.00485 -0.00484 1.39930 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.261540 0.001800 NO RMS Displacement 0.055151 0.001200 NO Predicted change in Energy=-7.897921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357900 1.350153 -0.145685 2 6 0 0.664411 0.592586 -0.415039 3 6 0 0.104107 1.730257 0.013178 4 6 0 -1.277132 2.119783 -0.299913 5 1 0 -3.363097 1.687923 -0.416948 6 1 0 0.124483 -0.157042 -1.010180 7 1 0 0.673130 2.463167 0.604235 8 1 0 -1.375924 3.141384 -0.691329 9 6 0 -2.335829 -0.016197 0.431640 10 6 0 2.076291 0.279292 -0.113965 11 8 0 -2.589367 -0.369878 1.556296 12 8 0 -1.989103 -0.907887 -0.562067 13 8 0 2.934584 0.975539 0.378252 14 8 0 2.320982 -1.029654 -0.476245 15 6 0 -1.901580 -2.309914 -0.188033 16 1 0 -2.038652 -2.828258 -1.142630 17 1 0 -0.906392 -2.484630 0.233267 18 1 0 -2.682964 -2.570556 0.534535 19 6 0 3.661082 -1.534031 -0.230655 20 1 0 3.716210 -2.409118 -0.886144 21 1 0 4.411669 -0.779279 -0.491629 22 1 0 3.737079 -1.807758 0.825976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.127431 0.000000 3 C 2.496236 1.338509 0.000000 4 C 1.335731 2.472888 1.468869 0.000000 5 H 1.094575 4.173798 3.494038 2.133413 0.000000 6 H 3.030052 1.098935 2.146992 2.766395 3.989867 7 H 3.314864 2.130274 1.100133 2.176905 4.234967 8 H 2.114359 3.276534 2.162892 1.098469 2.477234 9 C 1.483476 3.176307 3.029604 2.493676 2.163193 10 C 4.561776 1.477228 2.451729 3.829809 5.626987 11 O 2.430806 3.924229 3.747877 3.371333 2.954132 12 O 2.325539 3.051914 3.416466 3.121285 2.940604 13 O 5.331532 2.435086 2.952029 4.416758 6.387536 14 O 5.259724 2.319405 3.573679 4.785026 6.300596 15 C 3.688646 3.880766 4.515113 4.474893 4.262761 16 H 4.307544 4.420194 5.167917 5.076731 4.762002 17 H 4.117771 3.515250 4.339910 4.649984 4.885528 18 H 3.992534 4.702348 5.151366 4.967087 4.416169 19 C 6.674870 3.679203 4.833953 6.143380 7.730122 20 H 7.181589 4.306465 5.566911 6.766689 8.192831 21 H 7.105014 3.991218 5.010758 6.387784 8.157185 22 H 6.932914 4.091827 5.135822 6.468038 8.011064 6 7 8 9 10 6 H 0.000000 7 H 3.126155 0.000000 8 H 3.637651 2.517357 0.000000 9 C 2.855139 3.902675 3.486086 0.000000 10 C 2.191608 2.693322 4.521362 4.455537 0.000000 11 O 3.741267 4.424528 4.342029 1.205912 4.997956 12 O 2.287318 4.451040 4.097474 1.379414 4.258829 13 O 3.332739 2.716299 4.941191 5.363175 1.209836 14 O 2.423045 4.010318 5.577718 4.851520 1.380022 15 C 3.068504 5.480795 5.499660 2.415306 4.746886 16 H 3.439781 6.197135 6.023247 3.236406 5.258116 17 H 2.833113 5.207033 5.720784 2.859336 4.081204 18 H 4.011602 6.050338 5.986431 2.579892 5.585042 19 C 3.874441 5.059890 6.887899 6.221367 2.411082 20 H 4.241195 5.934705 7.534976 6.640016 3.242398 21 H 4.363031 5.068634 6.993405 6.852989 2.591755 22 H 4.375749 5.260964 7.275920 6.343927 2.827981 11 12 13 14 15 11 O 0.000000 12 O 2.266547 0.000000 13 O 5.806200 5.354828 0.000000 14 O 5.355190 4.312660 2.264392 0.000000 15 C 2.698050 1.453699 5.873955 4.421783 0.000000 16 H 3.692035 2.006821 6.443216 4.762926 1.094863 17 H 3.009150 2.071458 5.171738 3.610582 1.094723 18 H 2.428115 2.109134 6.645002 5.332498 1.095719 19 C 6.604284 5.694426 2.682631 1.452783 5.616674 20 H 7.062883 5.908411 3.696693 2.004395 5.661870 21 H 7.305896 6.402452 2.453133 2.105682 6.503240 22 H 6.528766 5.960335 2.931074 2.075223 5.751074 16 17 18 19 20 16 H 0.000000 17 H 1.814714 0.000000 18 H 1.815056 1.803983 0.000000 19 C 5.915547 4.688356 6.473548 0.000000 20 H 5.775804 4.756809 6.556968 1.094752 0.000000 21 H 6.799174 5.631649 7.388877 1.095965 1.815401 22 H 6.186752 4.729829 6.471766 1.094152 1.814779 21 22 21 H 0.000000 22 H 1.802477 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 2.434313 -1.198695 -0.328084 2 6 0 -0.647204 -0.666992 -0.376781 3 6 0 0.023761 -1.768310 -0.018294 4 6 0 1.405747 -2.044485 -0.432323 5 1 0 3.441148 -1.452808 -0.674211 6 1 0 -0.205981 0.134929 -0.984978 7 1 0 -0.447928 -2.555682 0.588210 8 1 0 1.553428 -3.046392 -0.857773 9 6 0 2.349941 0.148445 0.287382 10 6 0 -2.054826 -0.468862 0.025148 11 8 0 2.652057 0.494514 1.402364 12 8 0 1.871465 1.033739 -0.656069 13 8 0 -2.823733 -1.239402 0.553117 14 8 0 -2.420034 0.825662 -0.283547 15 6 0 1.705559 2.416125 -0.238071 16 1 0 1.738812 2.965115 -1.184765 17 1 0 0.730951 2.505023 0.252496 18 1 0 2.512540 2.718767 0.438530 19 6 0 -3.774190 1.220997 0.063656 20 1 0 -3.938416 2.104150 -0.562087 21 1 0 -4.482579 0.417572 -0.168360 22 1 0 -3.798606 1.463884 1.130229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3960390 0.5349145 0.4238769 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5733795432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001192 -0.004298 -0.004544 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224858212380 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9943 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 -0.000063040 -0.000026466 0.000206528 2 6 0.000724842 0.000833111 -0.001315476 3 6 0.000183128 0.000636382 -0.000279150 4 6 -0.000051169 -0.001067567 -0.000577140 5 1 -0.000261349 0.000296342 0.000565786 6 1 -0.000330539 -0.000340958 0.000306674 7 1 -0.000052291 -0.000132204 0.000327624 8 1 0.000081921 0.000313229 0.000011682 9 6 0.001045151 0.000326152 -0.000247421 10 6 -0.001089491 -0.001151053 0.002545652 11 8 -0.000601494 -0.000032381 -0.000007180 12 8 -0.000156562 -0.000363645 0.000005969 13 8 0.000405278 0.000459061 -0.000756449 14 8 0.000145170 0.000375127 -0.000737693 15 6 0.000024357 -0.000098484 -0.000041673 16 1 0.000014300 -0.000017518 -0.000024314 17 1 0.000017205 -0.000023849 0.000003211 18 1 -0.000019887 0.000017918 -0.000013776 19 6 0.000013482 0.000018116 -0.000029278 20 1 -0.000028715 -0.000029744 -0.000002624 21 1 -0.000022053 -0.000035870 0.000035732 22 1 0.000021755 0.000044301 0.000023317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002545652 RMS 0.000528957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000920753 RMS 0.000261306 Search for a local minimum. Step number 3 out of a maximum of 93 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 DE= -4.21D-05 DEPred=-7.90D-05 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0980D-01 4.5655D-01 Trust test= 5.34D-01 RLast= 1.52D-01 DXMaxT set to 4.57D-01 ITU= 1 1 0 Eigenvalues --- 0.00234 0.00981 0.00996 0.01072 0.01197 Eigenvalues --- 0.01284 0.01930 0.01960 0.02020 0.02069 Eigenvalues --- 0.02080 0.02525 0.02741 0.03856 0.04754 Eigenvalues --- 0.10261 0.10270 0.10906 0.10907 0.15995 Eigenvalues --- 0.15996 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16024 0.21157 Eigenvalues --- 0.22000 0.22014 0.22723 0.24869 0.24997 Eigenvalues --- 0.24999 0.25000 0.25072 0.25287 0.33681 Eigenvalues --- 0.33821 0.33934 0.34125 0.34143 0.34151 Eigenvalues --- 0.34243 0.34252 0.34265 0.34322 0.34334 Eigenvalues --- 0.35019 0.36440 0.37773 0.37908 0.49103 Eigenvalues --- 0.49258 0.57674 0.58790 1.00113 1.01896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.41300088D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67602 0.63106 -0.30709 Iteration 1 RMS(Cart)= 0.03055005 RMS(Int)= 0.00058869 Iteration 2 RMS(Cart)= 0.00064067 RMS(Int)= 0.00001447 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52417 0.00001 0.00040 -0.00080 -0.00041 2.52376 R2 2.06845 0.00019 -0.00011 0.00060 0.00049 2.06893 R3 2.80336 0.00005 0.00030 -0.00082 -0.00052 2.80285 R4 2.52942 -0.00024 0.00024 -0.00066 -0.00041 2.52900 R5 2.07669 0.00023 -0.00001 0.00040 0.00039 2.07707 R6 2.79156 -0.00024 0.00005 -0.00014 -0.00010 2.79146 R7 2.77576 -0.00018 0.00056 -0.00129 -0.00072 2.77504 R8 2.07895 0.00006 -0.00006 0.00027 0.00020 2.07915 R9 2.07581 0.00028 -0.00017 0.00090 0.00073 2.07653 R10 2.27884 0.00013 -0.00002 0.00006 0.00005 2.27889 R11 2.60672 0.00033 -0.00003 0.00027 0.00024 2.60696 R12 2.28626 0.00024 -0.00006 0.00029 0.00023 2.28649 R13 2.60786 -0.00014 0.00004 -0.00024 -0.00020 2.60767 R14 2.74709 0.00010 -0.00003 0.00019 0.00016 2.74726 R15 2.74536 -0.00001 -0.00002 0.00013 0.00011 2.74547 R16 2.06899 0.00003 0.00001 -0.00003 -0.00003 2.06897 R17 2.06873 0.00002 0.00004 -0.00014 -0.00010 2.06863 R18 2.07061 0.00000 0.00001 -0.00008 -0.00007 2.07054 R19 2.06878 0.00002 0.00000 0.00001 0.00001 2.06879 R20 2.07107 -0.00005 0.00001 -0.00011 -0.00011 2.07096 R21 2.06765 0.00001 0.00001 -0.00007 -0.00005 2.06759 A1 2.13724 -0.00012 -0.00010 -0.00126 -0.00137 2.13587 A2 2.16952 0.00027 0.00006 0.00290 0.00296 2.17248 A3 1.97614 -0.00014 0.00001 -0.00166 -0.00165 1.97449 A4 2.15002 -0.00007 0.00022 -0.00057 -0.00038 2.14964 A5 2.11197 -0.00005 0.00008 -0.00066 -0.00061 2.11136 A6 2.02116 0.00012 -0.00027 0.00134 0.00103 2.02219 A7 2.15416 -0.00010 0.00062 -0.00069 -0.00011 2.15405 A8 2.11953 0.00003 -0.00035 0.00048 0.00009 2.11962 A9 2.00890 0.00009 -0.00031 0.00059 0.00023 2.00913 A10 2.19376 0.00017 0.00009 0.00373 0.00381 2.19757 A11 2.09930 0.00004 -0.00028 -0.00078 -0.00107 2.09823 A12 1.99013 -0.00021 0.00022 -0.00295 -0.00275 1.98738 A13 2.25229 -0.00032 0.00026 -0.00196 -0.00175 2.25054 A14 1.89524 0.00045 -0.00022 0.00191 0.00165 1.89689 A15 2.13542 -0.00014 -0.00014 -0.00026 -0.00044 2.13498 A16 2.26388 0.00002 0.00017 -0.00084 -0.00066 2.26322 A17 1.89349 -0.00009 -0.00028 0.00127 0.00100 1.89449 A18 2.12570 0.00009 -0.00002 -0.00031 -0.00032 2.12539 A19 2.04118 0.00027 -0.00015 0.00059 0.00044 2.04162 A20 2.03586 0.00002 0.00003 -0.00034 -0.00031 2.03555 A21 1.79746 0.00000 0.00001 0.00001 0.00002 1.79748 A22 1.88355 0.00004 -0.00008 0.00038 0.00030 1.88385 A23 1.93495 -0.00004 0.00004 -0.00029 -0.00025 1.93470 A24 1.95389 -0.00002 0.00005 -0.00019 -0.00015 1.95375 A25 1.95311 0.00000 0.00001 -0.00002 -0.00001 1.95309 A26 1.93535 0.00001 -0.00003 0.00012 0.00009 1.93544 A27 1.79543 -0.00002 0.00015 -0.00042 -0.00027 1.79516 A28 1.93093 0.00002 0.00011 -0.00028 -0.00017 1.93076 A29 1.89038 0.00000 -0.00025 0.00072 0.00047 1.89085 A30 1.95349 0.00003 0.00000 0.00006 0.00006 1.95355 A31 1.95492 0.00002 0.00000 0.00011 0.00011 1.95503 A32 1.93336 -0.00004 -0.00001 -0.00018 -0.00019 1.93317 D1 -3.11816 -0.00059 -0.00053 -0.00239 -0.00292 -3.12108 D2 0.02364 -0.00018 -0.00033 0.00184 0.00151 0.02515 D3 0.05091 -0.00046 0.00096 -0.00121 -0.00026 0.05065 D4 -3.09048 -0.00005 0.00116 0.00301 0.00417 -3.08631 D5 1.71431 0.00036 -0.00913 0.06266 0.05353 1.76783 D6 -1.45077 -0.00018 -0.01323 0.04781 0.03458 -1.41618 D7 -1.40206 0.00048 -0.00776 0.06374 0.05597 -1.34609 D8 1.71605 -0.00005 -0.01187 0.04889 0.03703 1.75308 D9 -0.03443 0.00008 0.00235 -0.01214 -0.00979 -0.04422 D10 -3.13714 -0.00040 0.00726 -0.02466 -0.01741 3.12864 D11 3.09790 0.00064 -0.00173 0.00284 0.00111 3.09901 D12 -0.00481 0.00015 0.00317 -0.00968 -0.00651 -0.01131 D13 -0.15487 -0.00083 -0.01040 -0.00083 -0.01123 -0.16610 D14 2.97069 0.00041 0.01096 0.00761 0.01857 2.98926 D15 2.97811 -0.00031 -0.01419 0.01309 -0.00109 2.97702 D16 -0.17951 0.00092 0.00717 0.02153 0.02870 -0.15081 D17 0.87311 -0.00006 0.00415 -0.00176 0.00239 0.87550 D18 -2.26868 -0.00045 0.00396 -0.00576 -0.00179 -2.27047 D19 -2.30512 0.00039 -0.00047 0.01004 0.00957 -2.29555 D20 0.83628 0.00000 -0.00066 0.00604 0.00538 0.84166 D21 3.13271 0.00029 0.00211 0.00718 0.00930 -3.14118 D22 -0.03047 -0.00021 -0.00165 -0.00650 -0.00816 -0.03863 D23 -3.12169 -0.00054 -0.00921 -0.01081 -0.02003 3.14147 D24 0.00540 0.00057 0.01011 -0.00318 0.00694 0.01234 D25 2.74391 0.00001 -0.00088 0.00545 0.00457 2.74848 D26 -1.47039 0.00001 -0.00085 0.00540 0.00454 -1.46585 D27 0.65225 0.00003 -0.00092 0.00561 0.00469 0.65694 D28 -2.81184 -0.00004 0.00070 -0.00539 -0.00469 -2.81653 D29 -0.72282 -0.00002 0.00084 -0.00569 -0.00485 -0.72767 D30 1.39930 -0.00005 0.00074 -0.00563 -0.00489 1.39441 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.144867 0.001800 NO RMS Displacement 0.030615 0.001200 NO Predicted change in Energy=-6.773063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359408 1.353890 -0.153415 2 6 0 0.664996 0.584775 -0.407295 3 6 0 0.105277 1.723947 0.016992 4 6 0 -1.273110 2.116156 -0.303436 5 1 0 -3.360879 1.699602 -0.429452 6 1 0 0.123278 -0.168140 -0.997013 7 1 0 0.670882 2.452929 0.616329 8 1 0 -1.364874 3.138952 -0.694524 9 6 0 -2.353590 -0.011114 0.426777 10 6 0 2.074227 0.268622 -0.097178 11 8 0 -2.666028 -0.364368 1.536676 12 8 0 -1.964962 -0.904714 -0.549740 13 8 0 2.933311 0.967237 0.390579 14 8 0 2.326205 -1.033314 -0.478809 15 6 0 -1.897752 -2.306841 -0.171565 16 1 0 -1.988392 -2.825261 -1.131627 17 1 0 -0.924826 -2.483046 0.298189 18 1 0 -2.714194 -2.566059 0.511623 19 6 0 3.672463 -1.529720 -0.250950 20 1 0 3.727314 -2.398527 -0.914774 21 1 0 4.414592 -0.767039 -0.512819 22 1 0 3.761558 -1.812085 0.802349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.130977 0.000000 3 C 2.498130 1.338289 0.000000 4 C 1.335515 2.472281 1.468487 0.000000 5 H 1.094832 4.177440 3.494873 2.132645 0.000000 6 H 3.031825 1.099140 2.146748 2.765676 3.993738 7 H 3.314068 2.130220 1.100240 2.176807 4.232760 8 H 2.113846 3.275163 2.160980 1.098855 2.475081 9 C 1.483203 3.187887 3.037168 2.495181 2.162015 10 C 4.564875 1.477178 2.451075 3.828915 5.630141 11 O 2.429574 3.971853 3.788222 3.388101 2.934016 12 O 2.326790 3.025814 3.393661 3.108856 2.957282 13 O 5.334633 2.434776 2.951264 4.415389 6.389495 14 O 5.268737 2.320117 3.575029 4.785916 6.309849 15 C 3.689770 3.871006 4.504989 4.468833 4.273035 16 H 4.308115 4.381036 5.137906 5.061140 4.780289 17 H 4.121171 3.526581 4.340389 4.651443 4.894728 18 H 3.991760 4.710742 5.157347 4.966305 4.415846 19 C 6.686418 3.679727 4.835593 6.144417 7.741336 20 H 7.190861 4.305278 5.566160 6.764639 8.201992 21 H 7.107361 3.987230 5.005588 6.380174 8.157770 22 H 6.957234 4.098399 5.146718 6.480874 8.036068 6 7 8 9 10 6 H 0.000000 7 H 3.126139 0.000000 8 H 3.639087 2.516598 0.000000 9 C 2.861243 3.905748 3.486803 0.000000 10 C 2.192410 2.692520 4.519184 4.467476 0.000000 11 O 3.773369 4.463089 4.352529 1.205936 5.053728 12 O 2.259058 4.425060 4.090514 1.379542 4.230434 13 O 3.333283 2.716032 4.936415 5.376784 1.209957 14 O 2.422797 4.011647 5.574800 4.874983 1.379918 15 C 3.056136 5.465717 5.496736 2.415815 4.734465 16 H 3.396700 6.163310 6.012627 3.237502 5.210285 17 H 2.852168 5.197244 5.725905 2.858032 4.089292 18 H 4.009644 6.054745 5.985199 2.581662 5.597770 19 C 3.873916 5.061932 6.882443 6.251303 2.410817 20 H 4.239158 5.934870 7.526125 6.669100 3.242660 21 H 4.359873 5.065425 6.977966 6.874776 2.592810 22 H 4.379194 5.270410 7.282424 6.385890 2.825877 11 12 13 14 15 11 O 0.000000 12 O 2.266406 0.000000 13 O 5.868501 5.327427 0.000000 14 O 5.425132 4.293679 2.264204 0.000000 15 C 2.698432 1.453785 5.862999 4.422451 0.000000 16 H 3.692564 2.006899 6.397134 4.717308 1.094849 17 H 3.009058 2.071714 5.176699 3.643439 1.094670 18 H 2.429094 2.109006 6.662818 5.360586 1.095682 19 C 6.688058 5.679830 2.681920 1.452842 5.624723 20 H 7.142985 5.896332 3.696316 2.004240 5.674692 21 H 7.382259 6.381146 2.453168 2.105569 6.506391 22 H 6.629403 5.953528 2.929194 2.075594 5.763774 16 17 18 19 20 16 H 0.000000 17 H 1.814569 0.000000 18 H 1.815006 1.803963 0.000000 19 C 5.873611 4.727098 6.514975 0.000000 20 H 5.735715 4.808413 6.599674 1.094759 0.000000 21 H 6.754066 5.666727 7.423310 1.095907 1.815398 22 H 6.150506 4.760942 6.525976 1.094123 1.814827 21 22 21 H 0.000000 22 H 1.802287 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 2.433017 -1.199625 -0.340948 2 6 0 -0.651296 -0.661754 -0.367748 3 6 0 0.021361 -1.763373 -0.014216 4 6 0 1.399803 -2.040235 -0.438122 5 1 0 3.436118 -1.460360 -0.693741 6 1 0 -0.210633 0.143978 -0.971670 7 1 0 -0.444206 -2.547317 0.601584 8 1 0 1.541324 -3.043773 -0.862817 9 6 0 2.364235 0.147408 0.276030 10 6 0 -2.055373 -0.462858 0.045852 11 8 0 2.725623 0.498736 1.371589 12 8 0 1.841869 1.029955 -0.646673 13 8 0 -2.822940 -1.236772 0.571109 14 8 0 -2.431286 0.823890 -0.281476 15 6 0 1.695123 2.413780 -0.225976 16 1 0 1.679057 2.959154 -1.175188 17 1 0 0.746767 2.503412 0.313366 18 1 0 2.535211 2.720059 0.407240 19 6 0 -3.792120 1.209183 0.050831 20 1 0 -3.958804 2.085851 -0.583335 21 1 0 -4.490762 0.397359 -0.181233 22 1 0 -3.828705 1.460002 1.115189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4065915 0.5314259 0.4217164 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4349129575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000365 -0.002226 -0.000471 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224915678591 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9943 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 0.000436638 -0.000101905 0.000387519 2 6 0.000455607 0.000032616 0.000212612 3 6 -0.000024054 0.000287962 0.000323846 4 6 -0.000009063 -0.000281996 -0.000637116 5 1 -0.000269037 0.000210172 0.000574414 6 1 -0.000111023 -0.000157018 -0.000170929 7 1 0.000022984 0.000051321 -0.000062002 8 1 0.000008999 0.000238261 -0.000144192 9 6 -0.000630434 0.000048645 -0.000842071 10 6 -0.000156199 -0.000118927 -0.000271812 11 8 0.000079037 -0.000012802 0.000256395 12 8 0.000180738 -0.000356638 0.000133861 13 8 0.000070349 0.000080770 0.000256747 14 8 -0.000022492 0.000153625 -0.000148896 15 6 0.000086964 -0.000009835 0.000019002 16 1 0.000006085 0.000006244 -0.000045182 17 1 0.000011236 -0.000040244 -0.000004229 18 1 -0.000042239 0.000034684 -0.000006145 19 6 -0.000071731 -0.000061008 0.000146768 20 1 -0.000040925 -0.000025819 -0.000005633 21 1 -0.000025054 0.000005149 0.000008227 22 1 0.000043614 0.000016745 0.000018817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842071 RMS 0.000231012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000618360 RMS 0.000185956 Search for a local minimum. Step number 4 out of a maximum of 93 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 DE= -5.75D-05 DEPred=-6.77D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 7.6782D-01 3.1812D-01 Trust test= 8.48D-01 RLast= 1.06D-01 DXMaxT set to 4.57D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00206 0.00981 0.00997 0.01072 0.01198 Eigenvalues --- 0.01351 0.01947 0.01961 0.02047 0.02069 Eigenvalues --- 0.02217 0.02724 0.03085 0.04183 0.05288 Eigenvalues --- 0.10263 0.10270 0.10906 0.10907 0.15974 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16060 0.20893 Eigenvalues --- 0.22000 0.22233 0.22764 0.24846 0.24992 Eigenvalues --- 0.25000 0.25005 0.25119 0.25401 0.33681 Eigenvalues --- 0.33829 0.33933 0.34127 0.34147 0.34176 Eigenvalues --- 0.34245 0.34253 0.34265 0.34321 0.34336 Eigenvalues --- 0.35042 0.36478 0.37772 0.37912 0.49101 Eigenvalues --- 0.49246 0.57672 0.59040 1.00093 1.01928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.56747980D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00993 0.03114 -0.06135 0.02027 Iteration 1 RMS(Cart)= 0.01939881 RMS(Int)= 0.00022938 Iteration 2 RMS(Cart)= 0.00034210 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52376 0.00029 -0.00005 0.00045 0.00041 2.52416 R2 2.06893 0.00017 0.00002 0.00059 0.00061 2.06954 R3 2.80285 0.00011 -0.00005 0.00006 0.00002 2.80286 R4 2.52900 0.00011 -0.00003 0.00015 0.00012 2.52912 R5 2.07707 0.00025 0.00001 0.00079 0.00079 2.07787 R6 2.79146 -0.00020 0.00001 -0.00034 -0.00033 2.79113 R7 2.77504 0.00013 -0.00006 0.00036 0.00030 2.77534 R8 2.07915 0.00001 0.00001 0.00010 0.00011 2.07926 R9 2.07653 0.00027 0.00003 0.00094 0.00097 2.07750 R10 2.27889 0.00022 0.00000 0.00017 0.00017 2.27906 R11 2.60696 0.00024 0.00000 0.00041 0.00041 2.60736 R12 2.28649 0.00020 0.00001 0.00025 0.00026 2.28675 R13 2.60767 -0.00011 -0.00001 -0.00024 -0.00025 2.60742 R14 2.74726 0.00000 0.00000 0.00005 0.00005 2.74731 R15 2.74547 -0.00004 0.00001 0.00000 0.00001 2.74548 R16 2.06897 0.00004 0.00000 0.00005 0.00005 2.06901 R17 2.06863 0.00001 -0.00001 -0.00003 -0.00004 2.06859 R18 2.07054 0.00002 0.00000 -0.00001 -0.00001 2.07052 R19 2.06879 0.00002 0.00000 0.00005 0.00005 2.06884 R20 2.07096 -0.00002 0.00000 -0.00009 -0.00009 2.07087 R21 2.06759 0.00002 0.00000 0.00000 -0.00001 2.06759 A1 2.13587 -0.00016 -0.00004 -0.00170 -0.00175 2.13412 A2 2.17248 0.00051 0.00010 0.00436 0.00445 2.17693 A3 1.97449 -0.00035 -0.00006 -0.00282 -0.00288 1.97161 A4 2.14964 -0.00002 -0.00003 -0.00008 -0.00011 2.14953 A5 2.11136 0.00004 -0.00003 -0.00026 -0.00029 2.11107 A6 2.02219 -0.00002 0.00005 0.00034 0.00039 2.02257 A7 2.15405 0.00019 -0.00004 0.00139 0.00135 2.15539 A8 2.11962 -0.00009 0.00002 -0.00067 -0.00065 2.11897 A9 2.00913 -0.00010 0.00002 -0.00069 -0.00066 2.00847 A10 2.19757 0.00003 0.00014 0.00343 0.00355 2.20112 A11 2.09823 0.00001 -0.00003 -0.00131 -0.00136 2.09686 A12 1.98738 -0.00004 -0.00011 -0.00216 -0.00230 1.98509 A13 2.25054 -0.00027 -0.00006 -0.00160 -0.00168 2.24886 A14 1.89689 0.00048 0.00006 0.00271 0.00276 1.89964 A15 2.13498 -0.00019 0.00001 -0.00072 -0.00073 2.13425 A16 2.26322 0.00006 -0.00004 -0.00020 -0.00024 2.26299 A17 1.89449 -0.00019 0.00007 0.00011 0.00019 1.89468 A18 2.12539 0.00013 -0.00002 0.00008 0.00007 2.12546 A19 2.04162 0.00015 0.00001 0.00045 0.00046 2.04208 A20 2.03555 0.00008 -0.00002 -0.00002 -0.00003 2.03552 A21 1.79748 -0.00005 0.00000 -0.00028 -0.00028 1.79720 A22 1.88385 0.00008 0.00001 0.00061 0.00062 1.88447 A23 1.93470 -0.00008 -0.00001 -0.00052 -0.00053 1.93417 A24 1.95375 -0.00001 -0.00001 -0.00010 -0.00011 1.95364 A25 1.95309 0.00002 0.00000 0.00003 0.00003 1.95312 A26 1.93544 0.00003 0.00000 0.00023 0.00024 1.93568 A27 1.79516 -0.00005 -0.00002 -0.00034 -0.00036 1.79480 A28 1.93076 -0.00004 -0.00002 -0.00030 -0.00031 1.93044 A29 1.89085 0.00006 0.00004 0.00054 0.00058 1.89143 A30 1.95355 0.00004 0.00000 0.00019 0.00018 1.95374 A31 1.95503 0.00001 0.00000 0.00013 0.00013 1.95516 A32 1.93317 -0.00002 0.00000 -0.00021 -0.00021 1.93296 D1 -3.12108 -0.00062 0.00034 -0.01707 -0.01673 -3.13781 D2 0.02515 -0.00026 0.00017 -0.00408 -0.00391 0.02124 D3 0.05065 -0.00050 0.00024 -0.00994 -0.00970 0.04095 D4 -3.08631 -0.00014 0.00006 0.00306 0.00312 -3.08319 D5 1.76783 -0.00013 0.00236 0.02394 0.02630 1.79413 D6 -1.41618 0.00016 0.00260 0.03460 0.03720 -1.37898 D7 -1.34609 -0.00001 0.00226 0.03049 0.03275 -1.31334 D8 1.75308 0.00027 0.00250 0.04115 0.04365 1.79673 D9 -0.04422 0.00021 -0.00063 -0.00116 -0.00180 -0.04602 D10 3.12864 0.00006 -0.00089 -0.00225 -0.00314 3.12549 D11 3.09901 0.00037 -0.00036 0.00337 0.00301 3.10202 D12 -0.01131 0.00023 -0.00062 0.00229 0.00167 -0.00965 D13 -0.16610 0.00011 0.00125 0.00525 0.00650 -0.15960 D14 2.98926 -0.00020 -0.00068 0.00575 0.00507 2.99433 D15 2.97702 0.00026 0.00151 0.00947 0.01097 2.98799 D16 -0.15081 -0.00004 -0.00043 0.00997 0.00955 -0.14126 D17 0.87550 0.00011 -0.00012 0.01227 0.01215 0.88765 D18 -2.27047 -0.00023 0.00005 -0.00001 0.00004 -2.27043 D19 -2.29555 0.00025 0.00013 0.01329 0.01341 -2.28214 D20 0.84166 -0.00009 0.00029 0.00101 0.00130 0.84297 D21 -3.14118 -0.00011 -0.00014 -0.00394 -0.00409 3.13792 D22 -0.03863 0.00015 0.00008 0.00583 0.00592 -0.03271 D23 3.14147 0.00031 0.00054 0.00173 0.00227 -3.13945 D24 0.01234 0.00004 -0.00121 0.00219 0.00098 0.01332 D25 2.74848 0.00000 0.00023 0.00348 0.00371 2.75219 D26 -1.46585 0.00000 0.00023 0.00349 0.00372 -1.46213 D27 0.65694 0.00004 0.00023 0.00386 0.00409 0.66103 D28 -2.81653 -0.00003 -0.00018 -0.00512 -0.00531 -2.82184 D29 -0.72767 -0.00003 -0.00021 -0.00524 -0.00544 -0.73311 D30 1.39441 -0.00004 -0.00019 -0.00534 -0.00553 1.38888 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.084527 0.001800 NO RMS Displacement 0.019484 0.001200 NO Predicted change in Energy=-2.331687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364426 1.357697 -0.153226 2 6 0 0.666486 0.581792 -0.414587 3 6 0 0.104502 1.718421 0.013708 4 6 0 -1.273312 2.112571 -0.307533 5 1 0 -3.365182 1.715349 -0.417672 6 1 0 0.126307 -0.169753 -1.008234 7 1 0 0.668013 2.444061 0.619147 8 1 0 -1.361658 3.138192 -0.693414 9 6 0 -2.371847 -0.008937 0.423119 10 6 0 2.073939 0.264138 -0.098816 11 8 0 -2.707784 -0.363077 1.525948 12 8 0 -1.951013 -0.901510 -0.541216 13 8 0 2.928445 0.958396 0.403336 14 8 0 2.330363 -1.033109 -0.492781 15 6 0 -1.886848 -2.303082 -0.160366 16 1 0 -1.943663 -2.822120 -1.122718 17 1 0 -0.928396 -2.473535 0.340207 18 1 0 -2.723288 -2.566878 0.496355 19 6 0 3.675057 -1.530921 -0.258799 20 1 0 3.734154 -2.395485 -0.927820 21 1 0 4.418643 -0.766462 -0.510965 22 1 0 3.757597 -1.819865 0.793245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.139549 0.000000 3 C 2.500718 1.338352 0.000000 4 C 1.335730 2.473371 1.468646 0.000000 5 H 1.095153 4.187996 3.496399 2.132097 0.000000 6 H 3.044321 1.099559 2.147100 2.767475 4.011592 7 H 3.312466 2.129942 1.100297 2.176549 4.227609 8 H 2.113649 3.275102 2.159953 1.099367 2.472778 9 C 1.483211 3.206584 3.046913 2.498285 2.160279 10 C 4.571424 1.477003 2.450772 3.829407 5.638415 11 O 2.428700 4.005516 3.811620 3.398263 2.920562 12 O 2.329262 3.011233 3.375961 3.098156 2.977094 13 O 5.337011 2.434602 2.950272 4.414999 6.391931 14 O 5.279421 2.320023 3.575179 4.787075 6.324468 15 C 3.691806 3.860913 4.490908 4.460502 4.289460 16 H 4.311360 4.347522 5.109104 5.046293 4.806915 17 H 4.121165 3.528228 4.329662 4.644449 4.905004 18 H 3.994124 4.715348 5.156852 4.964465 4.425488 19 C 6.695567 3.679582 4.835426 6.145223 7.754256 20 H 7.202711 4.305598 5.566423 6.766242 8.219476 21 H 7.116885 3.988202 5.006170 6.381894 8.170436 22 H 6.962174 4.096557 5.145119 6.479646 8.043509 6 7 8 9 10 6 H 0.000000 7 H 3.126313 0.000000 8 H 3.640831 2.514796 0.000000 9 C 2.883645 3.911057 3.488775 0.000000 10 C 2.192846 2.691498 4.518524 4.484640 0.000000 11 O 3.806774 4.483114 4.358499 1.206027 5.089021 12 O 2.251407 4.404382 4.085303 1.379757 4.213632 13 O 3.334250 2.713545 4.935519 5.387877 1.210096 14 O 2.422589 4.011297 5.574139 4.898834 1.379787 15 C 3.053321 5.447047 5.492489 2.416357 4.720407 16 H 3.366442 6.130873 6.004028 3.238356 5.168606 17 H 2.870210 5.177748 5.722550 2.857389 4.086761 18 H 4.016241 6.051901 5.984765 2.583010 5.601988 19 C 3.874023 5.060987 6.881715 6.272678 2.410686 20 H 4.239918 5.934267 7.526209 6.693571 3.243016 21 H 4.362051 5.064764 6.977929 6.896166 2.594155 22 H 4.376581 5.268482 7.280059 6.402073 2.823746 11 12 13 14 15 11 O 0.000000 12 O 2.266225 0.000000 13 O 5.896917 5.306650 0.000000 14 O 5.468741 4.283671 2.264249 0.000000 15 C 2.698372 1.453812 5.843120 4.416808 0.000000 16 H 3.694077 2.006724 6.352840 4.675968 1.094874 17 H 3.004370 2.072177 5.163076 3.658989 1.094650 18 H 2.432497 2.108652 6.661703 5.373101 1.095674 19 C 6.729773 5.668208 2.681894 1.452848 5.616111 20 H 7.186809 5.890887 3.697250 2.003985 5.673904 21 H 7.422782 6.371159 2.455967 2.105314 6.499487 22 H 6.667851 5.934003 2.925450 2.076017 5.744791 16 17 18 19 20 16 H 0.000000 17 H 1.814505 0.000000 18 H 1.815037 1.804088 0.000000 19 C 5.829542 4.736993 6.525510 0.000000 20 H 5.697158 4.832531 6.614847 1.094784 0.000000 21 H 6.714083 5.677096 7.433933 1.095858 1.815491 22 H 6.097523 4.753005 6.530546 1.094120 1.814925 21 22 21 H 0.000000 22 H 1.802110 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 2.438102 -1.198367 -0.342804 2 6 0 -0.655132 -0.661849 -0.371467 3 6 0 0.023268 -1.758702 -0.013873 4 6 0 1.401147 -2.034610 -0.440774 5 1 0 3.442261 -1.469235 -0.685812 6 1 0 -0.219296 0.142815 -0.981052 7 1 0 -0.436950 -2.539663 0.609789 8 1 0 1.541602 -3.041524 -0.859110 9 6 0 2.379832 0.152031 0.267890 10 6 0 -2.056890 -0.464428 0.050004 11 8 0 2.765129 0.508555 1.353679 12 8 0 1.822501 1.028248 -0.640600 13 8 0 -2.816312 -1.235194 0.591787 14 8 0 -2.441559 0.816192 -0.290367 15 6 0 1.676319 2.411866 -0.218934 16 1 0 1.623307 2.953959 -1.168709 17 1 0 0.745776 2.494577 0.351599 18 1 0 2.534424 2.727763 0.384694 19 6 0 -3.800863 1.199894 0.049976 20 1 0 -3.975162 2.070882 -0.589985 21 1 0 -4.498506 0.383938 -0.170059 22 1 0 -3.830219 1.459070 1.112550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4128822 0.5294473 0.4207162 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.3475001257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000760 -0.001373 -0.001130 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224943852642 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9943 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 0.000275850 -0.000124695 0.000387325 2 6 0.000061802 -0.000018065 0.000313618 3 6 -0.000209664 -0.000181612 -0.000016783 4 6 -0.000163630 -0.000060958 0.000103915 5 1 -0.000165180 0.000159305 0.000248521 6 1 -0.000033353 0.000031774 -0.000144137 7 1 -0.000011158 0.000105488 -0.000101861 8 1 -0.000022875 0.000009627 -0.000330069 9 6 0.000853607 0.000152305 -0.000653709 10 6 0.000000705 0.000021785 -0.000184748 11 8 -0.000353317 -0.000069423 0.000119752 12 8 -0.000140701 -0.000110199 0.000075819 13 8 0.000010573 -0.000015002 0.000169903 14 8 0.000007232 0.000088331 -0.000114512 15 6 -0.000019718 0.000052310 0.000044971 16 1 0.000008429 0.000005893 -0.000041724 17 1 -0.000005574 0.000000157 -0.000000802 18 1 -0.000011328 0.000010427 0.000003953 19 6 -0.000074360 -0.000060800 0.000109509 20 1 -0.000022432 -0.000022960 0.000003347 21 1 -0.000008120 0.000011517 -0.000004950 22 1 0.000023213 0.000014795 0.000012662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853607 RMS 0.000182885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000527721 RMS 0.000149217 Search for a local minimum. Step number 5 out of a maximum of 93 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 5 DE= -2.82D-05 DEPred=-2.33D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 7.6782D-01 2.3899D-01 Trust test= 1.21D+00 RLast= 7.97D-02 DXMaxT set to 4.57D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00126 0.00981 0.00997 0.01071 0.01202 Eigenvalues --- 0.01695 0.01956 0.01968 0.02065 0.02070 Eigenvalues --- 0.02729 0.02796 0.03177 0.03547 0.05103 Eigenvalues --- 0.10262 0.10270 0.10907 0.10908 0.15951 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16051 0.16105 0.21759 Eigenvalues --- 0.22000 0.22438 0.23614 0.24828 0.25000 Eigenvalues --- 0.25001 0.25020 0.25136 0.25261 0.33681 Eigenvalues --- 0.33756 0.33857 0.34127 0.34146 0.34243 Eigenvalues --- 0.34250 0.34264 0.34284 0.34324 0.34436 Eigenvalues --- 0.34992 0.37004 0.37802 0.37912 0.49092 Eigenvalues --- 0.49392 0.57691 0.60410 1.00053 1.01904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.75639741D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23306 0.08468 -0.20918 -0.29103 0.18247 Iteration 1 RMS(Cart)= 0.02166641 RMS(Int)= 0.00036799 Iteration 2 RMS(Cart)= 0.00039023 RMS(Int)= 0.00001420 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52416 -0.00038 -0.00020 -0.00006 -0.00026 2.52390 R2 2.06954 0.00014 0.00033 0.00068 0.00101 2.07055 R3 2.80286 -0.00022 -0.00025 -0.00050 -0.00074 2.80212 R4 2.52912 -0.00011 -0.00021 0.00015 -0.00006 2.52906 R5 2.07787 0.00007 0.00031 0.00065 0.00096 2.07882 R6 2.79113 -0.00007 -0.00017 -0.00016 -0.00034 2.79080 R7 2.77534 -0.00022 -0.00042 0.00015 -0.00026 2.77508 R8 2.07926 0.00001 0.00011 0.00004 0.00015 2.07941 R9 2.07750 0.00013 0.00052 0.00080 0.00132 2.07882 R10 2.27906 0.00023 0.00007 0.00028 0.00035 2.27941 R11 2.60736 -0.00008 0.00020 -0.00006 0.00015 2.60751 R12 2.28675 0.00007 0.00015 0.00018 0.00033 2.28708 R13 2.60742 -0.00004 -0.00014 -0.00018 -0.00032 2.60710 R14 2.74731 -0.00007 0.00008 -0.00019 -0.00011 2.74719 R15 2.74548 -0.00004 0.00003 -0.00005 -0.00002 2.74546 R16 2.06901 0.00003 0.00001 0.00010 0.00010 2.06912 R17 2.06859 -0.00001 -0.00005 -0.00004 -0.00009 2.06850 R18 2.07052 0.00001 -0.00002 -0.00001 -0.00003 2.07050 R19 2.06884 0.00001 0.00002 0.00006 0.00008 2.06892 R20 2.07087 0.00000 -0.00005 -0.00004 -0.00010 2.07077 R21 2.06759 0.00001 -0.00002 0.00001 -0.00001 2.06758 A1 2.13412 0.00002 -0.00064 -0.00152 -0.00216 2.13196 A2 2.17693 -0.00004 0.00162 0.00362 0.00523 2.18217 A3 1.97161 0.00002 -0.00102 -0.00213 -0.00316 1.96845 A4 2.14953 -0.00009 -0.00025 -0.00029 -0.00055 2.14898 A5 2.11107 0.00010 -0.00024 0.00015 -0.00010 2.11097 A6 2.02257 -0.00001 0.00048 0.00015 0.00062 2.02319 A7 2.15539 0.00003 -0.00008 0.00184 0.00177 2.15716 A8 2.11897 0.00006 0.00009 -0.00054 -0.00044 2.11852 A9 2.00847 -0.00008 0.00012 -0.00140 -0.00127 2.00720 A10 2.20112 -0.00053 0.00151 0.00141 0.00289 2.20401 A11 2.09686 0.00022 -0.00032 -0.00092 -0.00126 2.09560 A12 1.98509 0.00031 -0.00123 -0.00053 -0.00178 1.98330 A13 2.24886 -0.00017 -0.00097 -0.00185 -0.00288 2.24598 A14 1.89964 0.00025 0.00117 0.00244 0.00354 1.90319 A15 2.13425 -0.00008 -0.00024 -0.00110 -0.00140 2.13285 A16 2.26299 0.00009 -0.00026 0.00020 -0.00011 2.26288 A17 1.89468 -0.00016 0.00035 -0.00025 0.00006 1.89474 A18 2.12546 0.00008 0.00000 0.00014 0.00010 2.12556 A19 2.04208 -0.00006 0.00036 -0.00030 0.00006 2.04214 A20 2.03552 0.00007 -0.00007 0.00012 0.00005 2.03556 A21 1.79720 -0.00004 -0.00007 -0.00039 -0.00045 1.79675 A22 1.88447 0.00001 0.00026 0.00040 0.00066 1.88514 A23 1.93417 -0.00001 -0.00021 -0.00039 -0.00060 1.93358 A24 1.95364 0.00001 -0.00009 0.00000 -0.00009 1.95355 A25 1.95312 0.00002 0.00000 0.00016 0.00015 1.95327 A26 1.93568 0.00001 0.00010 0.00018 0.00028 1.93596 A27 1.79480 -0.00002 -0.00022 -0.00023 -0.00046 1.79434 A28 1.93044 -0.00003 -0.00015 -0.00034 -0.00049 1.92995 A29 1.89143 0.00003 0.00035 0.00044 0.00080 1.89223 A30 1.95374 0.00002 0.00007 0.00022 0.00029 1.95402 A31 1.95516 0.00000 0.00006 0.00011 0.00017 1.95533 A32 1.93296 -0.00001 -0.00011 -0.00019 -0.00030 1.93266 D1 -3.13781 -0.00026 -0.00596 -0.01274 -0.01869 3.12669 D2 0.02124 -0.00026 -0.00079 -0.00885 -0.00964 0.01160 D3 0.04095 -0.00035 -0.00420 -0.01152 -0.01572 0.02523 D4 -3.08319 -0.00035 0.00097 -0.00764 -0.00667 -3.08986 D5 1.79413 0.00025 0.02335 0.03711 0.06045 1.85458 D6 -1.37898 -0.00007 0.02162 0.01854 0.04016 -1.33882 D7 -1.31334 0.00017 0.02496 0.03822 0.06318 -1.25016 D8 1.79673 -0.00015 0.02324 0.01965 0.04289 1.83962 D9 -0.04602 0.00022 -0.00331 0.00465 0.00135 -0.04467 D10 3.12549 0.00010 -0.00955 0.00874 -0.00081 3.12469 D11 3.10202 0.00029 0.00415 0.00165 0.00580 3.10782 D12 -0.00965 0.00017 -0.00209 0.00573 0.00364 -0.00601 D13 -0.15960 0.00012 0.00124 0.01293 0.01417 -0.14544 D14 2.99433 -0.00013 0.00117 0.00473 0.00590 3.00023 D15 2.98799 0.00018 0.00817 0.01014 0.01831 3.00630 D16 -0.14126 -0.00007 0.00810 0.00194 0.01004 -0.13122 D17 0.88765 -0.00009 0.00056 0.00984 0.01041 0.89805 D18 -2.27043 -0.00009 -0.00431 0.00617 0.00186 -2.26858 D19 -2.28214 0.00002 0.00644 0.00601 0.01245 -2.26969 D20 0.84297 0.00002 0.00156 0.00233 0.00390 0.84686 D21 3.13792 0.00019 0.00115 0.01109 0.01225 -3.13302 D22 -0.03271 -0.00011 -0.00046 -0.00604 -0.00651 -0.03922 D23 -3.13945 0.00025 -0.00093 0.00906 0.00814 -3.13132 D24 0.01332 0.00002 -0.00098 0.00163 0.00065 0.01397 D25 2.75219 0.00001 0.00231 0.00355 0.00586 2.75805 D26 -1.46213 0.00000 0.00229 0.00353 0.00582 -1.45631 D27 0.66103 0.00001 0.00245 0.00378 0.00623 0.66726 D28 -2.82184 -0.00003 -0.00276 -0.00634 -0.00910 -2.83094 D29 -0.73311 -0.00003 -0.00288 -0.00638 -0.00926 -0.74237 D30 1.38888 -0.00004 -0.00287 -0.00654 -0.00942 1.37946 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.098343 0.001800 NO RMS Displacement 0.021707 0.001200 NO Predicted change in Energy=-2.379419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364933 1.359615 -0.143993 2 6 0 0.671183 0.581139 -0.423820 3 6 0 0.107286 1.716305 0.005732 4 6 0 -1.271948 2.108888 -0.310658 5 1 0 -3.367092 1.727101 -0.391305 6 1 0 0.131096 -0.171358 -1.017283 7 1 0 0.670236 2.442353 0.611347 8 1 0 -1.360730 3.134810 -0.697629 9 6 0 -2.379723 -0.009129 0.426154 10 6 0 2.077979 0.264044 -0.105400 11 8 0 -2.759825 -0.369131 1.512832 12 8 0 -1.930813 -0.899166 -0.527922 13 8 0 2.927025 0.953803 0.412396 14 8 0 2.338701 -1.029338 -0.508549 15 6 0 -1.885588 -2.302739 -0.151980 16 1 0 -1.906266 -2.816416 -1.118716 17 1 0 -0.948118 -2.479295 0.384797 18 1 0 -2.748199 -2.566695 0.469872 19 6 0 3.680579 -1.529651 -0.264043 20 1 0 3.743240 -2.393600 -0.933599 21 1 0 4.427073 -0.765955 -0.509617 22 1 0 3.754925 -1.819703 0.788302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.146797 0.000000 3 C 2.502302 1.338319 0.000000 4 C 1.335591 2.474385 1.468507 0.000000 5 H 1.095687 4.197851 3.497007 2.131172 0.000000 6 H 3.055597 1.100065 2.147183 2.769002 4.029058 7 H 3.309851 2.129716 1.100376 2.175631 4.221008 8 H 2.113351 3.274886 2.159154 1.100065 2.470014 9 C 1.482817 3.221630 3.055992 2.501211 2.158155 10 C 4.576159 1.476826 2.450519 3.829829 5.645447 11 O 2.426844 4.052832 3.852365 3.417525 2.896325 12 O 2.331942 2.995417 3.358470 3.087021 2.996470 13 O 5.336578 2.434534 2.949188 4.414567 6.392169 14 O 5.288116 2.319791 3.575227 4.787944 6.337804 15 C 3.693598 3.863641 4.488778 4.456925 4.300202 16 H 4.312736 4.320822 5.085699 5.031296 4.827699 17 H 4.126041 3.555594 4.342882 4.651876 4.914014 18 H 3.992447 4.732834 5.168491 4.964838 4.422820 19 C 6.701528 3.679324 4.835021 6.145621 7.764811 20 H 7.212481 4.306562 5.567209 6.768498 8.235962 21 H 7.126224 3.991081 5.008768 6.386168 8.184028 22 H 6.959159 4.091790 5.140140 6.473870 8.043284 6 7 8 9 10 6 H 0.000000 7 H 3.126434 0.000000 8 H 3.641218 2.513511 0.000000 9 C 2.900696 3.917437 3.490786 0.000000 10 C 2.193503 2.690817 4.518490 4.497586 0.000000 11 O 3.846819 4.525753 4.372780 1.206212 5.140422 12 O 2.240681 4.385104 4.077592 1.379835 4.195473 13 O 3.335743 2.710804 4.936981 5.393421 1.210272 14 O 2.422490 4.011306 5.573299 4.917114 1.379617 15 C 3.059175 5.443418 5.490004 2.416413 4.722331 16 H 3.340279 6.106237 5.990994 3.239080 5.137144 17 H 2.908110 5.185847 5.732370 2.855332 4.113814 18 H 4.029840 6.065993 5.982916 2.584343 5.624590 19 C 3.874423 5.060167 6.881859 6.286144 2.410568 20 H 4.241809 5.934362 7.527915 6.710089 3.243775 21 H 4.366541 5.065928 6.982118 6.912374 2.596638 22 H 4.371420 5.264194 7.274965 6.406499 2.820081 11 12 13 14 15 11 O 0.000000 12 O 2.265585 0.000000 13 O 5.941496 5.283586 0.000000 14 O 5.524203 4.271542 2.264312 0.000000 15 C 2.697170 1.453752 5.838221 4.426433 0.000000 16 H 3.693617 2.006362 6.318192 4.646041 1.094929 17 H 3.001256 2.072572 5.177224 3.701840 1.094602 18 H 2.432526 2.108166 6.678725 5.403454 1.095660 19 C 6.781068 5.652863 2.681969 1.452836 5.620715 20 H 7.236943 5.881563 3.699056 2.003649 5.683563 21 H 7.476581 6.359308 2.461264 2.104916 6.506865 22 H 6.713499 5.908253 2.918742 2.076581 5.738714 16 17 18 19 20 16 H 0.000000 17 H 1.814456 0.000000 18 H 1.815165 1.804208 0.000000 19 C 5.796470 4.769449 6.553111 0.000000 20 H 5.668330 4.873843 6.643679 1.094823 0.000000 21 H 6.684801 5.712108 7.462344 1.095807 1.815658 22 H 6.056339 4.766182 6.553626 1.094115 1.815058 21 22 21 H 0.000000 22 H 1.801877 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 2.436646 -1.203084 -0.336884 2 6 0 -0.663094 -0.662344 -0.376111 3 6 0 0.017532 -1.757350 -0.017214 4 6 0 1.395744 -2.033238 -0.442572 5 1 0 3.443149 -1.485168 -0.665384 6 1 0 -0.228609 0.141900 -0.988121 7 1 0 -0.440834 -2.537281 0.609233 8 1 0 1.534871 -3.041234 -0.860583 9 6 0 2.387498 0.151260 0.264851 10 6 0 -2.062700 -0.463917 0.051375 11 8 0 2.818192 0.519186 1.329783 12 8 0 1.801249 1.021195 -0.631514 13 8 0 -2.814846 -1.228649 0.611926 14 8 0 -2.452221 0.812289 -0.299219 15 6 0 1.675304 2.409247 -0.218183 16 1 0 1.584188 2.941527 -1.170678 17 1 0 0.769434 2.500571 0.389445 18 1 0 2.558637 2.728656 0.345884 19 6 0 -3.806992 1.199896 0.054459 20 1 0 -3.986068 2.068937 -0.586898 21 1 0 -4.508151 0.384343 -0.155402 22 1 0 -3.825240 1.462763 1.116370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4180601 0.5268395 0.4190016 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.1660508472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001148 -0.001629 0.000168 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224956449213 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9943 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 0.000754034 -0.000143555 0.000377785 2 6 -0.000232526 -0.000047827 0.000108430 3 6 -0.000212084 -0.000516699 -0.000207253 4 6 -0.000108263 0.000533987 0.000394685 5 1 -0.000074938 -0.000028183 -0.000011805 6 1 0.000084416 0.000169282 -0.000074619 7 1 -0.000002003 0.000130728 -0.000108000 8 1 -0.000034952 -0.000197708 -0.000260086 9 6 -0.000769136 -0.000101768 -0.000996310 10 6 0.000032334 -0.000028710 0.000471493 11 8 0.000307209 -0.000043789 0.000451610 12 8 0.000263268 0.000228812 0.000094728 13 8 -0.000029938 -0.000058665 -0.000161817 14 8 0.000053725 0.000054553 -0.000185214 15 6 0.000043097 0.000066547 0.000082147 16 1 0.000003804 0.000015421 -0.000029126 17 1 -0.000021400 -0.000003122 0.000000753 18 1 -0.000015218 -0.000010217 0.000021819 19 6 -0.000047417 -0.000022975 0.000024296 20 1 0.000000286 -0.000014126 0.000017045 21 1 0.000009963 0.000007156 -0.000019557 22 1 -0.000004260 0.000010858 0.000008995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996310 RMS 0.000250227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000889102 RMS 0.000186492 Search for a local minimum. Step number 6 out of a maximum of 93 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 5 6 DE= -1.26D-05 DEPred=-2.38D-05 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 7.6782D-01 3.4921D-01 Trust test= 5.29D-01 RLast= 1.16D-01 DXMaxT set to 4.57D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00981 0.00994 0.01069 0.01225 Eigenvalues --- 0.01862 0.01955 0.02056 0.02069 0.02345 Eigenvalues --- 0.02708 0.02784 0.03511 0.03955 0.05098 Eigenvalues --- 0.10262 0.10270 0.10909 0.10909 0.15941 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16013 0.16068 0.16117 0.21730 Eigenvalues --- 0.22002 0.22382 0.24433 0.24697 0.24959 Eigenvalues --- 0.25000 0.25003 0.25171 0.25743 0.33679 Eigenvalues --- 0.33765 0.33856 0.34127 0.34147 0.34242 Eigenvalues --- 0.34250 0.34263 0.34277 0.34323 0.34557 Eigenvalues --- 0.35062 0.37271 0.37807 0.37909 0.49090 Eigenvalues --- 0.49550 0.57699 0.60745 1.00108 1.01952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.84242020D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66651 0.60812 -0.28373 -0.03921 0.04831 Iteration 1 RMS(Cart)= 0.01784280 RMS(Int)= 0.00003175 Iteration 2 RMS(Cart)= 0.00007951 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52390 -0.00039 0.00024 -0.00069 -0.00045 2.52346 R2 2.07055 0.00006 -0.00019 0.00045 0.00026 2.07081 R3 2.80212 -0.00028 0.00031 -0.00087 -0.00056 2.80156 R4 2.52906 -0.00018 0.00008 -0.00024 -0.00017 2.52889 R5 2.07882 -0.00012 -0.00011 0.00007 -0.00003 2.07879 R6 2.79080 0.00006 0.00000 -0.00001 -0.00001 2.79079 R7 2.77508 -0.00027 0.00022 -0.00068 -0.00045 2.77462 R8 2.07941 0.00003 -0.00003 0.00008 0.00005 2.07945 R9 2.07882 -0.00009 -0.00021 0.00025 0.00005 2.07887 R10 2.27941 0.00032 -0.00007 0.00031 0.00024 2.27965 R11 2.60751 -0.00022 0.00007 -0.00031 -0.00024 2.60727 R12 2.28708 -0.00012 -0.00005 0.00003 -0.00002 2.28706 R13 2.60710 0.00001 0.00004 -0.00008 -0.00003 2.60707 R14 2.74719 -0.00005 0.00005 -0.00016 -0.00011 2.74708 R15 2.74546 -0.00003 0.00000 -0.00007 -0.00007 2.74540 R16 2.06912 0.00002 -0.00002 0.00008 0.00006 2.06918 R17 2.06850 -0.00002 0.00003 -0.00006 -0.00002 2.06847 R18 2.07050 0.00003 0.00001 0.00003 0.00005 2.07054 R19 2.06892 0.00000 -0.00001 0.00003 0.00002 2.06894 R20 2.07077 0.00002 0.00001 0.00001 0.00002 2.07079 R21 2.06758 0.00001 0.00001 0.00001 0.00002 2.06760 A1 2.13196 0.00021 0.00033 0.00008 0.00041 2.13237 A2 2.18217 -0.00030 -0.00074 0.00042 -0.00032 2.18184 A3 1.96845 0.00010 0.00038 -0.00033 0.00005 1.96850 A4 2.14898 -0.00007 0.00017 -0.00050 -0.00033 2.14865 A5 2.11097 0.00010 0.00000 0.00035 0.00035 2.11132 A6 2.02319 -0.00002 -0.00017 0.00014 -0.00003 2.02317 A7 2.15716 -0.00008 -0.00022 0.00032 0.00010 2.15726 A8 2.11852 0.00012 -0.00003 0.00039 0.00036 2.11888 A9 2.00720 -0.00004 0.00024 -0.00064 -0.00040 2.00680 A10 2.20401 -0.00089 -0.00030 -0.00210 -0.00241 2.20160 A11 2.09560 0.00037 0.00016 0.00078 0.00093 2.09653 A12 1.98330 0.00052 0.00016 0.00141 0.00156 1.98486 A13 2.24598 0.00009 0.00059 -0.00059 0.00000 2.24598 A14 1.90319 -0.00014 -0.00051 0.00092 0.00040 1.90359 A15 2.13285 0.00008 0.00026 -0.00014 0.00012 2.13298 A16 2.26288 0.00009 0.00003 0.00028 0.00031 2.26319 A17 1.89474 -0.00010 -0.00008 -0.00037 -0.00045 1.89428 A18 2.12556 0.00001 0.00003 0.00009 0.00011 2.12567 A19 2.04214 -0.00017 0.00011 -0.00050 -0.00039 2.04175 A20 2.03556 0.00002 0.00001 0.00012 0.00013 2.03569 A21 1.79675 -0.00004 0.00007 -0.00031 -0.00023 1.79652 A22 1.88514 0.00002 -0.00007 0.00017 0.00010 1.88524 A23 1.93358 0.00001 0.00007 -0.00009 -0.00002 1.93356 A24 1.95355 0.00001 0.00001 0.00003 0.00003 1.95358 A25 1.95327 0.00002 -0.00004 0.00014 0.00009 1.95337 A26 1.93596 -0.00001 -0.00003 0.00004 0.00001 1.93597 A27 1.79434 0.00001 0.00008 -0.00007 0.00001 1.79435 A28 1.92995 0.00000 0.00010 -0.00016 -0.00006 1.92990 A29 1.89223 -0.00002 -0.00016 0.00016 0.00000 1.89223 A30 1.95402 0.00000 -0.00004 0.00012 0.00008 1.95410 A31 1.95533 -0.00001 -0.00002 0.00003 0.00000 1.95534 A32 1.93266 0.00001 0.00004 -0.00008 -0.00003 1.93262 D1 3.12669 0.00007 0.00083 -0.00254 -0.00171 3.12498 D2 0.01160 -0.00015 0.00181 -0.00742 -0.00561 0.00599 D3 0.02523 -0.00010 0.00184 -0.00816 -0.00632 0.01891 D4 -3.08986 -0.00032 0.00282 -0.01303 -0.01022 -3.10008 D5 1.85458 -0.00020 -0.01643 0.01606 -0.00036 1.85422 D6 -1.33882 0.00041 -0.00689 0.02008 0.01319 -1.32563 D7 -1.25016 -0.00036 -0.01550 0.01090 -0.00460 -1.25475 D8 1.83962 0.00025 -0.00596 0.01492 0.00895 1.84858 D9 -0.04467 0.00018 0.00008 0.00609 0.00616 -0.03850 D10 3.12469 0.00012 0.00016 0.00310 0.00326 3.12794 D11 3.10782 0.00016 0.00007 0.00668 0.00675 3.11457 D12 -0.00601 0.00010 0.00015 0.00369 0.00384 -0.00217 D13 -0.14544 -0.00005 -0.00450 0.00336 -0.00114 -0.14658 D14 3.00023 0.00009 -0.00040 0.00465 0.00426 3.00449 D15 3.00630 -0.00006 -0.00451 0.00391 -0.00059 3.00571 D16 -0.13122 0.00008 -0.00040 0.00521 0.00481 -0.12641 D17 0.89805 -0.00020 -0.00048 -0.00538 -0.00585 0.89220 D18 -2.26858 0.00001 -0.00140 -0.00077 -0.00217 -2.27075 D19 -2.26969 -0.00013 -0.00055 -0.00255 -0.00310 -2.27279 D20 0.84686 0.00007 -0.00148 0.00205 0.00058 0.84744 D21 -3.13302 -0.00032 -0.00506 -0.00128 -0.00634 -3.13936 D22 -0.03922 0.00024 0.00374 0.00241 0.00615 -0.03307 D23 -3.13132 -0.00002 -0.00223 0.00326 0.00102 -3.13029 D24 0.01397 0.00011 0.00148 0.00443 0.00591 0.01988 D25 2.75805 0.00001 -0.00128 0.00204 0.00075 2.75880 D26 -1.45631 0.00000 -0.00127 0.00199 0.00072 -1.45559 D27 0.66726 0.00001 -0.00131 0.00209 0.00079 0.66805 D28 -2.83094 -0.00004 0.00184 -0.00482 -0.00297 -2.83391 D29 -0.74237 -0.00003 0.00188 -0.00479 -0.00290 -0.74527 D30 1.37946 -0.00003 0.00190 -0.00488 -0.00298 1.37648 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.063807 0.001800 NO RMS Displacement 0.017814 0.001200 NO Predicted change in Energy=-1.494064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368037 1.362496 -0.138624 2 6 0 0.662526 0.581948 -0.424100 3 6 0 0.102590 1.720571 0.001186 4 6 0 -1.277336 2.113463 -0.310658 5 1 0 -3.372372 1.728157 -0.380357 6 1 0 0.119640 -0.170535 -1.014989 7 1 0 0.668567 2.448439 0.601818 8 1 0 -1.368302 3.137718 -0.701586 9 6 0 -2.376500 -0.008383 0.425723 10 6 0 2.067834 0.260219 -0.103781 11 8 0 -2.747164 -0.373459 1.514108 12 8 0 -1.918060 -0.891947 -0.529651 13 8 0 2.919875 0.948283 0.411311 14 8 0 2.324555 -1.033681 -0.507779 15 6 0 -1.858204 -2.295394 -0.155521 16 1 0 -1.872501 -2.807777 -1.123097 17 1 0 -0.919428 -2.462753 0.381893 18 1 0 -2.718574 -2.569361 0.465147 19 6 0 3.663855 -1.539545 -0.260784 20 1 0 3.723537 -2.404831 -0.928902 21 1 0 4.414002 -0.779488 -0.506560 22 1 0 3.735585 -1.828258 0.792121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.142462 0.000000 3 C 2.500352 1.338230 0.000000 4 C 1.335356 2.474161 1.468266 0.000000 5 H 1.095824 4.194772 3.495854 2.131313 0.000000 6 H 3.050695 1.100048 2.146901 2.768442 4.025163 7 H 3.308850 2.129867 1.100400 2.175168 4.220505 8 H 2.113718 3.276160 2.160027 1.100090 2.471102 9 C 1.482522 3.210354 3.052114 2.500530 2.158031 10 C 4.570906 1.476822 2.450680 3.829814 5.641559 11 O 2.426685 4.036761 3.846426 3.416861 2.897701 12 O 2.331930 2.973708 3.345156 3.080743 3.000376 13 O 5.332544 2.434695 2.949869 4.415367 6.389626 14 O 5.281890 2.319396 3.575204 4.787169 6.332374 15 C 3.693288 3.834751 4.471829 4.449662 4.304907 16 H 4.313459 4.290128 5.066649 5.023234 4.834871 17 H 4.123340 3.524543 4.323154 4.642141 4.915454 18 H 3.993359 4.706734 5.155360 4.960632 4.428429 19 C 6.694811 3.679046 4.835246 6.145106 7.758909 20 H 7.205871 4.306444 5.567339 6.768008 8.230093 21 H 7.121764 3.991726 5.009628 6.387399 8.181188 22 H 6.949921 4.090473 5.139885 6.471681 8.034042 6 7 8 9 10 6 H 0.000000 7 H 3.126406 0.000000 8 H 3.640979 2.514518 0.000000 9 C 2.886635 3.916556 3.490736 0.000000 10 C 2.193470 2.691492 4.521549 4.483819 0.000000 11 O 3.828325 4.523560 4.374805 1.206339 5.118918 12 O 2.215449 4.373676 4.070626 1.379708 4.170876 13 O 3.335777 2.712038 4.941724 5.382101 1.210259 14 O 2.421556 4.012314 5.574525 4.901284 1.379600 15 C 3.027471 5.427899 5.482417 2.415967 4.684828 16 H 3.306865 6.087706 5.981705 3.238745 5.096847 17 H 2.878403 5.166227 5.721947 2.854629 4.071141 18 H 4.000078 6.055552 5.979569 2.584023 5.589266 19 C 3.873561 5.061606 6.884309 6.269102 2.410619 20 H 4.241175 5.935502 7.529831 6.692416 3.244174 21 H 4.367020 5.067179 6.986958 6.897439 2.597638 22 H 4.369067 5.266208 7.276107 6.387783 2.818823 11 12 13 14 15 11 O 0.000000 12 O 2.265656 0.000000 13 O 5.922710 5.260939 0.000000 14 O 5.499659 4.245039 2.264358 0.000000 15 C 2.696618 1.453692 5.802826 4.383091 0.000000 16 H 3.694021 2.006155 6.279273 4.597968 1.094963 17 H 2.997946 2.072585 5.135784 3.654749 1.094589 18 H 2.433746 2.108118 6.645963 5.360788 1.095684 19 C 6.753604 5.625785 2.682258 1.452801 5.574543 20 H 7.208657 5.854558 3.699381 2.003634 5.636128 21 H 7.451862 6.333103 2.461726 2.104852 6.462335 22 H 6.683093 5.881111 2.918831 2.076559 5.692690 16 17 18 19 20 16 H 0.000000 17 H 1.814493 0.000000 18 H 1.815269 1.804223 0.000000 19 C 5.744844 4.719304 6.505605 0.000000 20 H 5.613887 4.824797 6.593272 1.094834 0.000000 21 H 6.634319 5.662879 7.417647 1.095816 1.815724 22 H 6.006508 4.715932 6.504791 1.094125 1.815076 21 22 21 H 0.000000 22 H 1.801872 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 2.446586 -1.192418 -0.330160 2 6 0 -0.651280 -0.666896 -0.376211 3 6 0 0.031635 -1.761229 -0.019948 4 6 0 1.412484 -2.030065 -0.440412 5 1 0 3.457135 -1.467229 -0.652805 6 1 0 -0.218408 0.139236 -0.986849 7 1 0 -0.425509 -2.544969 0.602668 8 1 0 1.559157 -3.035856 -0.861209 9 6 0 2.382733 0.164071 0.264593 10 6 0 -2.050793 -0.471257 0.052850 11 8 0 2.801572 0.540030 1.331589 12 8 0 1.782524 1.022262 -0.633656 13 8 0 -2.801888 -1.238106 0.611890 14 8 0 -2.443743 0.803118 -0.300498 15 6 0 1.633926 2.408754 -0.222830 16 1 0 1.533515 2.937484 -1.176405 17 1 0 0.727027 2.486357 0.385148 18 1 0 2.512229 2.743742 0.340099 19 6 0 -3.798453 1.189093 0.055051 20 1 0 -3.979521 2.057841 -0.586162 21 1 0 -4.498855 0.372583 -0.153666 22 1 0 -3.815516 1.452067 1.116966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4180682 0.5307985 0.4215467 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5977371085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000834 0.000147 -0.002759 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224966120213 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9943 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 -0.000147037 -0.000286333 -0.000136009 2 6 -0.000027203 -0.000011336 0.000281089 3 6 -0.000006510 -0.000363429 0.000003066 4 6 0.000085912 0.000650625 -0.000043534 5 1 -0.000009366 0.000026818 0.000016681 6 1 0.000122681 0.000076663 -0.000148911 7 1 0.000024386 0.000084017 -0.000085155 8 1 -0.000051385 -0.000172270 0.000037279 9 6 0.000258462 0.000108225 0.000066355 10 6 0.000199141 0.000287868 -0.000131485 11 8 -0.000122007 -0.000121423 0.000091775 12 8 -0.000193902 0.000060604 -0.000049178 13 8 -0.000102798 -0.000159826 0.000045252 14 8 0.000022317 -0.000084793 -0.000008260 15 6 -0.000036252 -0.000052185 0.000016966 16 1 0.000004446 -0.000013170 -0.000010447 17 1 -0.000002195 -0.000001201 0.000018199 18 1 0.000007132 -0.000020068 0.000013381 19 6 -0.000040739 -0.000021292 0.000032556 20 1 0.000003089 0.000000032 0.000016929 21 1 0.000002062 0.000009453 -0.000028816 22 1 0.000009765 0.000003022 0.000002267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650625 RMS 0.000135959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000403176 RMS 0.000115386 Search for a local minimum. Step number 7 out of a maximum of 93 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 5 6 7 DE= -9.67D-06 DEPred=-1.49D-05 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 7.6782D-01 8.5301D-02 Trust test= 6.47D-01 RLast= 2.84D-02 DXMaxT set to 4.57D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00967 0.00983 0.01064 0.01262 Eigenvalues --- 0.01744 0.01955 0.02056 0.02079 0.02136 Eigenvalues --- 0.02734 0.02994 0.03669 0.05016 0.05280 Eigenvalues --- 0.10267 0.10271 0.10909 0.10911 0.15939 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16030 0.16057 0.16137 0.21530 Eigenvalues --- 0.22004 0.22043 0.24677 0.24775 0.24955 Eigenvalues --- 0.25001 0.25006 0.25317 0.27719 0.33679 Eigenvalues --- 0.33809 0.34050 0.34130 0.34146 0.34238 Eigenvalues --- 0.34250 0.34263 0.34268 0.34323 0.34580 Eigenvalues --- 0.35095 0.37719 0.37907 0.38882 0.49137 Eigenvalues --- 0.49529 0.57741 0.62797 1.00188 1.01733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.41577589D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75418 0.24327 -0.09711 -0.03317 0.13283 Iteration 1 RMS(Cart)= 0.01437306 RMS(Int)= 0.00011945 Iteration 2 RMS(Cart)= 0.00015775 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52346 0.00037 0.00012 0.00019 0.00032 2.52377 R2 2.07081 0.00001 -0.00019 0.00006 -0.00013 2.07068 R3 2.80156 0.00009 0.00021 0.00000 0.00020 2.80176 R4 2.52889 -0.00003 0.00008 -0.00019 -0.00010 2.52879 R5 2.07879 -0.00003 -0.00013 -0.00018 -0.00030 2.07849 R6 2.79079 0.00007 0.00005 0.00009 0.00014 2.79093 R7 2.77462 0.00024 0.00018 0.00011 0.00028 2.77491 R8 2.07945 0.00002 -0.00005 0.00007 0.00002 2.07948 R9 2.07887 -0.00017 -0.00021 -0.00043 -0.00063 2.07823 R10 2.27965 0.00016 -0.00008 0.00019 0.00011 2.27976 R11 2.60727 -0.00005 -0.00001 -0.00013 -0.00015 2.60712 R12 2.28706 -0.00014 -0.00005 -0.00013 -0.00019 2.28687 R13 2.60707 0.00008 0.00006 0.00011 0.00017 2.60724 R14 2.74708 0.00009 0.00000 0.00016 0.00016 2.74724 R15 2.74540 -0.00002 0.00000 -0.00006 -0.00006 2.74533 R16 2.06918 0.00002 -0.00002 0.00005 0.00004 2.06922 R17 2.06847 0.00001 0.00002 0.00002 0.00004 2.06851 R18 2.07054 0.00001 0.00000 0.00005 0.00005 2.07059 R19 2.06894 -0.00001 -0.00001 -0.00002 -0.00003 2.06891 R20 2.07079 0.00001 0.00002 0.00004 0.00006 2.07085 R21 2.06760 0.00000 0.00000 0.00002 0.00002 2.06762 A1 2.13237 -0.00020 0.00026 -0.00007 0.00019 2.13256 A2 2.18184 0.00037 -0.00077 0.00011 -0.00066 2.18118 A3 1.96850 -0.00017 0.00050 -0.00007 0.00044 1.96893 A4 2.14865 0.00006 0.00014 0.00009 0.00024 2.14889 A5 2.11132 0.00001 0.00003 0.00020 0.00024 2.11155 A6 2.02317 -0.00007 -0.00017 -0.00030 -0.00046 2.02271 A7 2.15726 0.00040 -0.00015 0.00079 0.00064 2.15791 A8 2.11888 -0.00018 -0.00003 -0.00016 -0.00019 2.11869 A9 2.00680 -0.00023 0.00014 -0.00060 -0.00046 2.00634 A10 2.20160 0.00018 -0.00028 -0.00129 -0.00156 2.20005 A11 2.09653 -0.00016 0.00005 0.00026 0.00032 2.09685 A12 1.98486 -0.00002 0.00022 0.00102 0.00125 1.98611 A13 2.24598 0.00004 0.00041 0.00034 0.00075 2.24673 A14 1.90359 0.00006 -0.00060 -0.00020 -0.00080 1.90280 A15 2.13298 -0.00011 0.00010 -0.00013 -0.00002 2.13296 A16 2.26319 0.00008 0.00004 0.00037 0.00042 2.26361 A17 1.89428 -0.00004 -0.00004 -0.00038 -0.00041 1.89387 A18 2.12567 -0.00003 0.00001 -0.00001 0.00001 2.12568 A19 2.04175 -0.00006 -0.00001 -0.00021 -0.00022 2.04153 A20 2.03569 -0.00001 0.00001 0.00004 0.00006 2.03575 A21 1.79652 0.00001 0.00008 0.00000 0.00008 1.79660 A22 1.88524 -0.00001 -0.00013 -0.00003 -0.00016 1.88508 A23 1.93356 0.00003 0.00009 0.00018 0.00027 1.93382 A24 1.95358 0.00000 0.00002 0.00001 0.00003 1.95361 A25 1.95337 -0.00001 -0.00002 0.00002 -0.00001 1.95336 A26 1.93597 -0.00003 -0.00004 -0.00015 -0.00019 1.93578 A27 1.79435 0.00001 0.00007 0.00008 0.00015 1.79450 A28 1.92990 -0.00002 0.00007 -0.00005 0.00002 1.92992 A29 1.89223 0.00002 -0.00012 -0.00002 -0.00014 1.89209 A30 1.95410 -0.00001 -0.00005 -0.00003 -0.00008 1.95403 A31 1.95534 -0.00001 -0.00003 -0.00004 -0.00007 1.95527 A32 1.93262 0.00001 0.00006 0.00005 0.00011 1.93273 D1 3.12498 -0.00008 0.00252 -0.00290 -0.00038 3.12460 D2 0.00599 -0.00003 0.00159 -0.00260 -0.00100 0.00498 D3 0.01891 0.00003 0.00259 -0.00190 0.00069 0.01960 D4 -3.10008 0.00008 0.00166 -0.00160 0.00006 -3.10001 D5 1.85422 -0.00001 -0.00980 -0.00970 -0.01950 1.83473 D6 -1.32563 -0.00026 -0.01165 -0.00969 -0.02133 -1.34696 D7 -1.25475 0.00009 -0.00973 -0.00878 -0.01851 -1.27327 D8 1.84858 -0.00016 -0.01158 -0.00877 -0.02035 1.82823 D9 -0.03850 0.00009 -0.00004 0.00501 0.00497 -0.03354 D10 3.12794 0.00018 0.00183 0.00329 0.00511 3.13305 D11 3.11457 -0.00001 -0.00212 0.00507 0.00295 3.11752 D12 -0.00217 0.00008 -0.00026 0.00335 0.00310 0.00093 D13 -0.14658 0.00012 0.00109 -0.00148 -0.00039 -0.14697 D14 3.00449 -0.00003 -0.00403 0.00103 -0.00300 3.00148 D15 3.00571 0.00003 -0.00085 -0.00142 -0.00227 3.00344 D16 -0.12641 -0.00012 -0.00597 0.00109 -0.00488 -0.13129 D17 0.89220 0.00014 -0.00012 0.00002 -0.00010 0.89210 D18 -2.27075 0.00009 0.00076 -0.00028 0.00049 -2.27026 D19 -2.27279 0.00005 -0.00188 0.00164 -0.00023 -2.27303 D20 0.84744 0.00000 -0.00100 0.00135 0.00035 0.84780 D21 -3.13936 0.00013 0.00070 0.00004 0.00073 -3.13863 D22 -0.03307 -0.00009 -0.00100 0.00006 -0.00094 -0.03401 D23 -3.13029 0.00007 0.00216 0.00017 0.00233 -3.12796 D24 0.01988 -0.00006 -0.00247 0.00244 -0.00003 0.01984 D25 2.75880 0.00001 -0.00118 0.00020 -0.00098 2.75782 D26 -1.45559 0.00001 -0.00117 0.00019 -0.00098 -1.45656 D27 0.66805 0.00000 -0.00124 0.00009 -0.00115 0.66690 D28 -2.83391 -0.00002 0.00191 -0.00230 -0.00039 -2.83431 D29 -0.74527 -0.00003 0.00192 -0.00231 -0.00039 -0.74566 D30 1.37648 -0.00003 0.00196 -0.00229 -0.00033 1.37615 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.072248 0.001800 NO RMS Displacement 0.014375 0.001200 NO Predicted change in Energy=-4.726023D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364967 1.359587 -0.136967 2 6 0 0.666146 0.585319 -0.426557 3 6 0 0.104398 1.723058 -0.001465 4 6 0 -1.276694 2.113771 -0.311584 5 1 0 -3.370903 1.722055 -0.376538 6 1 0 0.125737 -0.166634 -1.020088 7 1 0 0.669781 2.452443 0.597909 8 1 0 -1.371019 3.137049 -0.703330 9 6 0 -2.367396 -0.010728 0.429090 10 6 0 2.071396 0.264633 -0.104603 11 8 0 -2.717571 -0.374071 1.524879 12 8 0 -1.933497 -0.896498 -0.535547 13 8 0 2.922520 0.952829 0.411598 14 8 0 2.328167 -1.030246 -0.505731 15 6 0 -1.872483 -2.300186 -0.162175 16 1 0 -1.910733 -2.812907 -1.128942 17 1 0 -0.922866 -2.471947 0.354443 18 1 0 -2.720136 -2.569823 0.477637 19 6 0 3.666335 -1.536830 -0.254313 20 1 0 3.727058 -2.403558 -0.920441 21 1 0 4.417848 -0.777965 -0.499738 22 1 0 3.734967 -1.823469 0.799377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141815 0.000000 3 C 2.499648 1.338176 0.000000 4 C 1.335523 2.474674 1.468417 0.000000 5 H 1.095757 4.194334 3.495483 2.131518 0.000000 6 H 3.051699 1.099888 2.146855 2.769304 4.025891 7 H 3.308183 2.129718 1.100413 2.175004 4.220206 8 H 2.113781 3.276884 2.160750 1.099754 2.471545 9 C 1.482630 3.207768 3.049780 2.500345 2.158379 10 C 4.569605 1.476896 2.450861 3.830387 5.640625 11 O 2.427269 4.022197 3.832908 3.411463 2.904475 12 O 2.331299 2.994295 3.361598 3.089219 2.991361 13 O 5.331407 2.434912 2.950540 4.416354 6.389057 14 O 5.279469 2.319187 3.574928 4.787229 6.330185 15 C 3.692846 3.852359 4.485575 4.456490 4.297631 16 H 4.312778 4.322220 5.089886 5.034108 4.823287 17 H 4.123323 3.532958 4.333591 4.647321 4.910893 18 H 3.993012 4.715865 5.161042 4.964115 4.424175 19 C 6.691757 3.678902 4.835101 6.145219 7.756159 20 H 7.203323 4.306563 5.567507 6.768641 8.227853 21 H 7.120907 3.992388 5.010912 6.389472 8.181071 22 H 6.943902 4.089356 5.138115 6.469377 8.027882 6 7 8 9 10 6 H 0.000000 7 H 3.126254 0.000000 8 H 3.640733 2.515308 0.000000 9 C 2.887930 3.914097 3.490507 0.000000 10 C 2.193101 2.691572 4.523214 4.479233 0.000000 11 O 3.821556 4.508060 4.371050 1.206397 5.098760 12 O 2.237840 4.390579 4.076032 1.379631 4.192030 13 O 3.335404 2.712635 4.944528 5.376985 1.210161 14 O 2.420967 4.012155 5.575784 4.895061 1.379691 15 C 3.046464 5.443190 5.487061 2.415813 4.704870 16 H 3.340931 6.112690 5.989525 3.238552 5.135940 17 H 2.881557 5.181256 5.725431 2.854792 4.082303 18 H 4.014659 6.060458 5.981904 2.583747 5.597492 19 C 3.872942 5.061612 6.886342 6.261146 2.410708 20 H 4.240668 5.935745 7.532320 6.685001 3.244388 21 H 4.366543 5.068369 6.991406 6.891365 2.597879 22 H 4.368305 5.264919 7.275709 6.376674 2.818655 11 12 13 14 15 11 O 0.000000 12 O 2.265625 0.000000 13 O 5.900058 5.281856 0.000000 14 O 5.478449 4.263867 2.264362 0.000000 15 C 2.696338 1.453777 5.822661 4.401845 0.000000 16 H 3.693464 2.006305 6.317782 4.640533 1.094982 17 H 2.998661 2.072558 5.149694 3.658909 1.094610 18 H 2.432703 2.108401 6.652293 5.368675 1.095709 19 C 6.728431 5.643336 2.682369 1.452768 5.591933 20 H 7.185516 5.870371 3.699587 2.003713 5.651594 21 H 7.428082 6.352552 2.462151 2.104863 6.480692 22 H 6.652995 5.896845 2.918607 2.076439 5.709233 16 17 18 19 20 16 H 0.000000 17 H 1.814544 0.000000 18 H 1.815301 1.804144 0.000000 19 C 5.787663 4.722901 6.510748 0.000000 20 H 5.656476 4.822011 6.599134 1.094820 0.000000 21 H 6.677411 5.667664 7.424070 1.095847 1.815691 22 H 6.047423 4.723758 6.506067 1.094137 1.815032 21 22 21 H 0.000000 22 H 1.801973 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 2.442362 -1.196098 -0.327035 2 6 0 -0.654244 -0.667714 -0.380343 3 6 0 0.026786 -1.763291 -0.024503 4 6 0 1.408425 -2.033589 -0.441949 5 1 0 3.453958 -1.470329 -0.646652 6 1 0 -0.220949 0.136959 -0.992316 7 1 0 -0.432723 -2.547633 0.595632 8 1 0 1.555830 -3.038200 -0.864427 9 6 0 2.375978 0.159003 0.270864 10 6 0 -2.053399 -0.469397 0.048911 11 8 0 2.775030 0.529332 1.347437 12 8 0 1.802826 1.024052 -0.638294 13 8 0 -2.806354 -1.234575 0.607526 14 8 0 -2.442146 0.807323 -0.300956 15 6 0 1.656593 2.410799 -0.227181 16 1 0 1.582639 2.942875 -1.181335 17 1 0 0.736591 2.494449 0.359990 18 1 0 2.524347 2.737052 0.356892 19 6 0 -3.794730 1.197697 0.057736 20 1 0 -3.973544 2.068801 -0.580882 21 1 0 -4.498708 0.384475 -0.151948 22 1 0 -3.808911 1.458037 1.120354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4121871 0.5308408 0.4216080 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4805141613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000527 0.000913 0.001306 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224971147445 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9943 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 0.000027802 -0.000078218 -0.000015286 2 6 -0.000039857 -0.000045239 0.000046115 3 6 -0.000039971 -0.000170572 -0.000012135 4 6 -0.000012748 0.000232538 -0.000038504 5 1 -0.000011912 0.000004112 -0.000026323 6 1 0.000010673 0.000016528 0.000001733 7 1 0.000015016 0.000048100 0.000008328 8 1 -0.000014427 -0.000075514 0.000021915 9 6 0.000081156 0.000010755 0.000047550 10 6 0.000067651 0.000114191 0.000008988 11 8 -0.000027994 -0.000019894 0.000018321 12 8 -0.000020873 0.000065179 -0.000037179 13 8 -0.000044164 -0.000060990 -0.000000628 14 8 0.000016415 -0.000034594 -0.000062051 15 6 -0.000000393 -0.000022585 0.000004619 16 1 0.000003080 0.000008319 0.000001469 17 1 -0.000002919 0.000001720 0.000009400 18 1 0.000005667 0.000002971 -0.000002440 19 6 -0.000014639 0.000001909 0.000031336 20 1 -0.000007527 -0.000001617 0.000010027 21 1 -0.000010354 -0.000001997 -0.000018820 22 1 0.000020318 0.000004901 0.000003565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232538 RMS 0.000048920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000175835 RMS 0.000035102 Search for a local minimum. Step number 8 out of a maximum of 93 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 5 6 7 8 DE= -5.03D-06 DEPred=-4.73D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 7.6782D-01 1.2443D-01 Trust test= 1.06D+00 RLast= 4.15D-02 DXMaxT set to 4.57D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00826 0.00983 0.01064 0.01294 Eigenvalues --- 0.01925 0.01956 0.02049 0.02083 0.02269 Eigenvalues --- 0.02740 0.03019 0.03500 0.04955 0.05272 Eigenvalues --- 0.10264 0.10272 0.10909 0.10911 0.15871 Eigenvalues --- 0.15967 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16055 0.16092 0.20473 Eigenvalues --- 0.21899 0.22007 0.24725 0.24814 0.24958 Eigenvalues --- 0.25002 0.25039 0.25195 0.29526 0.33684 Eigenvalues --- 0.33813 0.33865 0.34131 0.34150 0.34233 Eigenvalues --- 0.34250 0.34262 0.34265 0.34324 0.34610 Eigenvalues --- 0.35043 0.37736 0.37904 0.39460 0.49094 Eigenvalues --- 0.49449 0.57789 0.63502 1.00006 1.01577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.27849359D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01245 0.02059 -0.01629 -0.07807 0.06132 Iteration 1 RMS(Cart)= 0.00139032 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52377 -0.00003 -0.00004 0.00007 0.00003 2.52381 R2 2.07068 0.00002 -0.00001 0.00008 0.00007 2.07075 R3 2.80176 -0.00003 -0.00003 0.00000 -0.00003 2.80173 R4 2.52879 0.00000 -0.00002 0.00001 -0.00001 2.52878 R5 2.07849 -0.00002 -0.00004 -0.00001 -0.00005 2.07844 R6 2.79093 0.00002 0.00002 0.00002 0.00004 2.79097 R7 2.77491 0.00001 -0.00003 0.00014 0.00010 2.77501 R8 2.07948 0.00004 0.00000 0.00015 0.00014 2.07962 R9 2.07823 -0.00008 -0.00004 -0.00022 -0.00026 2.07797 R10 2.27976 0.00003 0.00000 0.00005 0.00005 2.27981 R11 2.60712 -0.00002 -0.00003 0.00000 -0.00003 2.60709 R12 2.28687 -0.00007 -0.00001 -0.00006 -0.00008 2.28680 R13 2.60724 0.00004 0.00001 0.00008 0.00009 2.60733 R14 2.74724 0.00001 -0.00001 0.00007 0.00006 2.74731 R15 2.74533 -0.00001 0.00000 -0.00002 -0.00003 2.74530 R16 2.06922 -0.00001 0.00000 -0.00001 -0.00001 2.06921 R17 2.06851 0.00000 0.00000 0.00001 0.00001 2.06852 R18 2.07059 -0.00001 0.00000 -0.00002 -0.00001 2.07058 R19 2.06891 -0.00001 0.00000 -0.00002 -0.00002 2.06889 R20 2.07085 0.00000 0.00001 -0.00002 -0.00001 2.07084 R21 2.06762 0.00000 0.00000 0.00001 0.00001 2.06763 A1 2.13256 0.00003 0.00009 0.00000 0.00008 2.13265 A2 2.18118 -0.00008 -0.00020 -0.00002 -0.00022 2.18096 A3 1.96893 0.00005 0.00013 0.00000 0.00014 1.96907 A4 2.14889 -0.00001 -0.00001 0.00002 0.00001 2.14890 A5 2.11155 0.00001 0.00003 0.00003 0.00006 2.11161 A6 2.02271 0.00000 -0.00002 -0.00004 -0.00006 2.02265 A7 2.15791 0.00001 -0.00004 0.00024 0.00019 2.15810 A8 2.11869 0.00001 0.00004 -0.00002 0.00002 2.11871 A9 2.00634 -0.00002 0.00000 -0.00022 -0.00022 2.00612 A10 2.20005 -0.00018 -0.00027 -0.00055 -0.00082 2.19923 A11 2.09685 0.00007 0.00010 0.00014 0.00024 2.09709 A12 1.98611 0.00011 0.00018 0.00040 0.00058 1.98669 A13 2.24673 0.00005 0.00006 0.00017 0.00023 2.24697 A14 1.90280 -0.00009 -0.00011 -0.00024 -0.00035 1.90245 A15 2.13296 0.00004 0.00002 0.00007 0.00010 2.13305 A16 2.26361 0.00003 0.00003 0.00012 0.00015 2.26376 A17 1.89387 -0.00001 -0.00003 -0.00007 -0.00010 1.89377 A18 2.12568 -0.00001 0.00000 -0.00005 -0.00004 2.12564 A19 2.04153 -0.00002 -0.00004 -0.00001 -0.00006 2.04147 A20 2.03575 -0.00003 0.00001 -0.00012 -0.00011 2.03563 A21 1.79660 -0.00001 0.00000 -0.00005 -0.00004 1.79656 A22 1.88508 0.00000 -0.00003 0.00004 0.00002 1.88509 A23 1.93382 0.00000 0.00002 -0.00003 -0.00001 1.93382 A24 1.95361 0.00001 0.00001 0.00004 0.00005 1.95365 A25 1.95336 0.00001 0.00000 0.00004 0.00004 1.95340 A26 1.93578 0.00000 -0.00001 -0.00004 -0.00005 1.93573 A27 1.79450 -0.00001 0.00002 -0.00008 -0.00006 1.79444 A28 1.92992 -0.00002 0.00001 -0.00017 -0.00016 1.92976 A29 1.89209 0.00003 -0.00002 0.00027 0.00024 1.89233 A30 1.95403 0.00000 0.00000 -0.00003 -0.00003 1.95399 A31 1.95527 0.00000 -0.00001 0.00000 -0.00001 1.95526 A32 1.93273 0.00000 0.00001 0.00001 0.00002 1.93275 D1 3.12460 0.00003 0.00065 -0.00048 0.00017 3.12477 D2 0.00498 0.00001 -0.00012 0.00000 -0.00012 0.00487 D3 0.01960 0.00002 0.00013 0.00003 0.00016 0.01976 D4 -3.10001 -0.00001 -0.00064 0.00051 -0.00013 -3.10014 D5 1.83473 0.00002 -0.00085 0.00081 -0.00004 1.83468 D6 -1.34696 0.00000 -0.00144 0.00079 -0.00064 -1.34761 D7 -1.27327 0.00001 -0.00133 0.00128 -0.00005 -1.27332 D8 1.82823 -0.00001 -0.00192 0.00126 -0.00065 1.82758 D9 -0.03354 -0.00001 0.00040 0.00002 0.00042 -0.03312 D10 3.13305 0.00001 0.00035 0.00075 0.00110 3.13415 D11 3.11752 -0.00003 0.00017 -0.00079 -0.00062 3.11690 D12 0.00093 -0.00001 0.00012 -0.00007 0.00006 0.00099 D13 -0.14697 0.00003 -0.00020 0.00177 0.00156 -0.14540 D14 3.00148 0.00001 -0.00011 0.00110 0.00099 3.00247 D15 3.00344 0.00001 -0.00041 0.00101 0.00060 3.00404 D16 -0.13129 -0.00001 -0.00032 0.00034 0.00002 -0.13127 D17 0.89210 -0.00001 -0.00077 0.00056 -0.00021 0.89189 D18 -2.27026 0.00001 -0.00004 0.00010 0.00006 -2.27020 D19 -2.27303 -0.00003 -0.00072 -0.00013 -0.00085 -2.27387 D20 0.84780 -0.00001 0.00001 -0.00059 -0.00058 0.84722 D21 -3.13863 0.00001 0.00026 -0.00010 0.00015 -3.13848 D22 -0.03401 -0.00001 -0.00028 -0.00012 -0.00040 -0.03440 D23 -3.12796 0.00000 0.00006 -0.00025 -0.00019 -3.12815 D24 0.01984 -0.00002 0.00015 -0.00086 -0.00071 0.01913 D25 2.75782 0.00001 -0.00012 0.00092 0.00080 2.75863 D26 -1.45656 0.00001 -0.00012 0.00096 0.00084 -1.45572 D27 0.66690 0.00001 -0.00013 0.00092 0.00078 0.66768 D28 -2.83431 -0.00002 0.00007 -0.00300 -0.00293 -2.83724 D29 -0.74566 -0.00003 0.00008 -0.00316 -0.00308 -0.74874 D30 1.37615 -0.00003 0.00008 -0.00308 -0.00300 1.37315 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005824 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-3.942189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365000 1.359686 -0.137099 2 6 0 0.665478 0.584927 -0.425721 3 6 0 0.103911 1.722927 -0.001102 4 6 0 -1.276960 2.114241 -0.311701 5 1 0 -3.371099 1.721674 -0.376866 6 1 0 0.125200 -0.166809 -1.019601 7 1 0 0.669496 2.452631 0.597832 8 1 0 -1.371312 3.137272 -0.703694 9 6 0 -2.366689 -0.010496 0.429238 10 6 0 2.070754 0.264175 -0.103853 11 8 0 -2.716627 -0.374075 1.525056 12 8 0 -1.932980 -0.895954 -0.535746 13 8 0 2.921749 0.951846 0.413163 14 8 0 2.327502 -1.030555 -0.505643 15 6 0 -1.871363 -2.299700 -0.162558 16 1 0 -1.909064 -2.812250 -1.129432 17 1 0 -0.921829 -2.471065 0.354357 18 1 0 -2.719057 -2.569849 0.476971 19 6 0 3.665754 -1.537072 -0.254620 20 1 0 3.725316 -2.405311 -0.918867 21 1 0 4.417145 -0.778998 -0.502820 22 1 0 3.735764 -1.821361 0.799623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141233 0.000000 3 C 2.499192 1.338171 0.000000 4 C 1.335540 2.474847 1.468470 0.000000 5 H 1.095792 4.193869 3.495268 2.131613 0.000000 6 H 3.051244 1.099864 2.146834 2.769542 4.025368 7 H 3.307993 2.129788 1.100489 2.174960 4.220278 8 H 2.113825 3.277231 2.161085 1.099615 2.471818 9 C 1.482612 3.206169 3.048576 2.500202 2.158485 10 C 4.569153 1.476916 2.450915 3.830553 5.640266 11 O 2.427411 4.020429 3.831711 3.411456 2.904789 12 O 2.330981 2.992841 3.360552 3.088985 2.990887 13 O 5.330932 2.434978 2.950660 4.416532 6.388797 14 O 5.279076 2.319158 3.574994 4.787431 6.329724 15 C 3.692618 3.850440 4.484340 4.456280 4.297276 16 H 4.312500 4.320219 5.088520 5.033742 4.822901 17 H 4.122975 3.530885 4.332213 4.647019 4.910466 18 H 3.992954 4.714078 5.160002 4.964105 4.423953 19 C 6.691412 3.678833 4.835141 6.145386 7.755751 20 H 7.202660 4.306661 5.567694 6.768882 8.227082 21 H 7.120758 3.992648 5.011520 6.389851 8.180829 22 H 6.943762 4.088808 5.137460 6.469267 8.027748 6 7 8 9 10 6 H 0.000000 7 H 3.126310 0.000000 8 H 3.640919 2.515472 0.000000 9 C 2.886708 3.913291 3.490381 0.000000 10 C 2.193062 2.691695 4.523528 4.477782 0.000000 11 O 3.820238 4.507310 4.371127 1.206425 5.097031 12 O 2.236487 4.389864 4.075609 1.379613 4.190742 13 O 3.335399 2.712766 4.945081 5.375309 1.210120 14 O 2.420814 4.012384 5.575950 4.893868 1.379739 15 C 3.044669 5.442316 5.486669 2.415786 4.702891 16 H 3.338960 6.111579 5.988927 3.238626 5.133728 17 H 2.879865 5.180191 5.724941 2.854405 4.080079 18 H 4.012994 6.059884 5.981773 2.583936 5.595653 19 C 3.872768 5.061814 6.886449 6.260069 2.410653 20 H 4.240504 5.936161 7.532738 6.683192 3.244685 21 H 4.366077 5.069490 6.991691 6.890554 2.598641 22 H 4.368443 5.264003 7.275316 6.376233 2.817444 11 12 13 14 15 11 O 0.000000 12 O 2.265693 0.000000 13 O 5.897937 5.280454 0.000000 14 O 5.477037 4.262714 2.264343 0.000000 15 C 2.696394 1.453811 5.820475 4.399875 0.000000 16 H 3.693665 2.006297 6.315440 4.638108 1.094977 17 H 2.998200 2.072603 5.147123 3.656886 1.094615 18 H 2.433086 2.108420 6.650196 5.366815 1.095702 19 C 6.727153 5.642330 2.682199 1.452753 5.590146 20 H 7.183126 5.868667 3.700072 2.003645 5.648537 21 H 7.427445 6.351287 2.463951 2.104732 6.478707 22 H 6.652386 5.896970 2.915931 2.076607 5.709157 16 17 18 19 20 16 H 0.000000 17 H 1.814572 0.000000 18 H 1.815317 1.804112 0.000000 19 C 5.785324 4.721134 6.509044 0.000000 20 H 5.652980 4.818856 6.595860 1.094811 0.000000 21 H 6.674405 5.665905 7.422432 1.095841 1.815659 22 H 6.047083 4.723722 6.506078 1.094144 1.815025 21 22 21 H 0.000000 22 H 1.801987 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 2.442839 -1.195235 -0.327308 2 6 0 -0.653305 -0.667535 -0.379909 3 6 0 0.027926 -1.763168 -0.024640 4 6 0 1.409506 -2.033464 -0.442470 5 1 0 3.454685 -1.468522 -0.647064 6 1 0 -0.220403 0.137185 -0.992052 7 1 0 -0.431544 -2.548115 0.594893 8 1 0 1.557336 -3.037697 -0.865336 9 6 0 2.375161 0.159546 0.271129 10 6 0 -2.052618 -0.469771 0.049156 11 8 0 2.773709 0.530074 1.347851 12 8 0 1.801948 1.024225 -0.638316 13 8 0 -2.805183 -1.234815 0.608392 14 8 0 -2.441845 0.806719 -0.301210 15 6 0 1.654512 2.410861 -0.227135 16 1 0 1.579905 2.942847 -1.181284 17 1 0 0.734556 2.493663 0.360238 18 1 0 2.522059 2.737880 0.356803 19 6 0 -3.794724 1.196438 0.057020 20 1 0 -3.972649 2.069140 -0.579647 21 1 0 -4.498507 0.383824 -0.155620 22 1 0 -3.810253 1.454138 1.120270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4122931 0.5310558 0.4217829 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5085480470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000022 -0.000176 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224971706293 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 0.9943 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 -0.000007334 -0.000012178 0.000003405 2 6 0.000000763 0.000015944 -0.000010482 3 6 0.000002182 -0.000042079 -0.000036702 4 6 0.000004157 0.000084574 -0.000009286 5 1 0.000007711 -0.000007709 -0.000018907 6 1 -0.000003510 -0.000008011 0.000017182 7 1 0.000001561 0.000004087 0.000015087 8 1 0.000003621 -0.000038350 0.000017658 9 6 -0.000015390 -0.000010304 0.000065189 10 6 -0.000002292 0.000039072 0.000054079 11 8 0.000014407 0.000005013 -0.000035802 12 8 -0.000017763 0.000000799 -0.000012895 13 8 -0.000010476 -0.000020418 -0.000005197 14 8 0.000019483 -0.000009955 -0.000071998 15 6 0.000006994 -0.000009032 -0.000000835 16 1 0.000003374 0.000005711 0.000002692 17 1 -0.000003223 -0.000001053 0.000005347 18 1 0.000002382 0.000006470 -0.000005200 19 6 -0.000006485 0.000000162 0.000030057 20 1 -0.000008863 -0.000007058 0.000007335 21 1 -0.000011784 -0.000004336 -0.000012404 22 1 0.000020487 0.000008654 0.000001677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084574 RMS 0.000022477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000042285 RMS 0.000012438 Search for a local minimum. Step number 9 out of a maximum of 93 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 5 6 7 8 9 DE= -5.59D-07 DEPred=-3.94D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 6.25D-03 DXMaxT set to 4.57D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00385 0.00983 0.01065 0.01318 Eigenvalues --- 0.01847 0.01957 0.02070 0.02088 0.02265 Eigenvalues --- 0.02769 0.03034 0.03692 0.05165 0.05605 Eigenvalues --- 0.10256 0.10268 0.10876 0.10912 0.15460 Eigenvalues --- 0.15976 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16011 0.16072 0.16308 0.20926 Eigenvalues --- 0.21948 0.22064 0.24501 0.24790 0.24955 Eigenvalues --- 0.24967 0.25003 0.25221 0.30577 0.33339 Eigenvalues --- 0.33807 0.33825 0.34133 0.34150 0.34245 Eigenvalues --- 0.34250 0.34265 0.34310 0.34325 0.34976 Eigenvalues --- 0.35364 0.37822 0.37909 0.40190 0.48948 Eigenvalues --- 0.49614 0.57936 0.64574 0.99856 1.02976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.22368557D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70507 -0.67571 -0.02152 -0.00739 -0.00045 Iteration 1 RMS(Cart)= 0.00242787 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52381 0.00002 0.00003 0.00007 0.00010 2.52390 R2 2.07075 -0.00001 0.00005 0.00001 0.00005 2.07080 R3 2.80173 0.00001 -0.00002 0.00002 0.00000 2.80173 R4 2.52878 -0.00002 -0.00001 -0.00006 -0.00007 2.52870 R5 2.07844 0.00000 -0.00004 0.00001 -0.00003 2.07841 R6 2.79097 0.00000 0.00003 0.00000 0.00003 2.79099 R7 2.77501 0.00000 0.00008 0.00002 0.00010 2.77511 R8 2.07962 0.00001 0.00010 0.00006 0.00017 2.07979 R9 2.07797 -0.00004 -0.00020 -0.00019 -0.00040 2.07758 R10 2.27981 -0.00004 0.00004 -0.00004 0.00001 2.27982 R11 2.60709 0.00000 -0.00003 0.00000 -0.00002 2.60707 R12 2.28680 -0.00002 -0.00006 -0.00003 -0.00009 2.28670 R13 2.60733 0.00003 0.00007 0.00009 0.00016 2.60749 R14 2.74731 0.00000 0.00005 0.00000 0.00005 2.74736 R15 2.74530 0.00000 -0.00002 -0.00001 -0.00003 2.74527 R16 2.06921 -0.00001 0.00000 -0.00002 -0.00002 2.06919 R17 2.06852 0.00000 0.00001 0.00000 0.00000 2.06853 R18 2.07058 -0.00001 -0.00001 -0.00003 -0.00004 2.07054 R19 2.06889 0.00000 -0.00001 0.00000 -0.00001 2.06889 R20 2.07084 -0.00001 -0.00001 -0.00004 -0.00005 2.07079 R21 2.06763 0.00000 0.00001 0.00000 0.00001 2.06765 A1 2.13265 -0.00001 0.00007 -0.00013 -0.00006 2.13258 A2 2.18096 0.00001 -0.00017 0.00027 0.00010 2.18106 A3 1.96907 0.00000 0.00011 -0.00014 -0.00003 1.96904 A4 2.14890 0.00000 0.00001 0.00002 0.00003 2.14893 A5 2.11161 0.00000 0.00005 -0.00002 0.00003 2.11164 A6 2.02265 0.00000 -0.00005 0.00000 -0.00006 2.02259 A7 2.15810 0.00002 0.00016 0.00025 0.00041 2.15851 A8 2.11871 -0.00001 0.00001 -0.00008 -0.00007 2.11864 A9 2.00612 -0.00001 -0.00018 -0.00017 -0.00035 2.00577 A10 2.19923 -0.00001 -0.00064 -0.00005 -0.00069 2.19854 A11 2.09709 0.00001 0.00019 0.00001 0.00020 2.09729 A12 1.98669 0.00001 0.00046 0.00004 0.00050 1.98719 A13 2.24697 0.00002 0.00018 0.00005 0.00023 2.24720 A14 1.90245 -0.00002 -0.00026 0.00000 -0.00027 1.90218 A15 2.13305 0.00000 0.00007 -0.00005 0.00002 2.13307 A16 2.26376 0.00001 0.00012 0.00009 0.00021 2.26397 A17 1.89377 0.00000 -0.00009 -0.00003 -0.00012 1.89365 A18 2.12564 -0.00001 -0.00003 -0.00006 -0.00009 2.12555 A19 2.04147 0.00000 -0.00005 -0.00003 -0.00008 2.04140 A20 2.03563 -0.00002 -0.00008 -0.00012 -0.00019 2.03544 A21 1.79656 0.00000 -0.00003 -0.00005 -0.00008 1.79647 A22 1.88509 0.00001 0.00001 0.00009 0.00009 1.88519 A23 1.93382 -0.00001 0.00000 -0.00011 -0.00011 1.93371 A24 1.95365 0.00000 0.00003 0.00004 0.00007 1.95373 A25 1.95340 0.00000 0.00003 0.00005 0.00008 1.95348 A26 1.93573 0.00000 -0.00004 -0.00001 -0.00005 1.93568 A27 1.79444 -0.00001 -0.00004 -0.00011 -0.00015 1.79429 A28 1.92976 -0.00002 -0.00011 -0.00023 -0.00034 1.92941 A29 1.89233 0.00003 0.00017 0.00037 0.00054 1.89287 A30 1.95399 0.00000 -0.00003 0.00001 -0.00002 1.95397 A31 1.95526 0.00000 -0.00001 0.00000 0.00000 1.95525 A32 1.93275 0.00000 0.00002 -0.00003 -0.00002 1.93273 D1 3.12477 0.00002 0.00009 0.00038 0.00046 3.12523 D2 0.00487 0.00001 -0.00016 0.00006 -0.00010 0.00477 D3 0.01976 0.00001 0.00008 0.00008 0.00015 0.01992 D4 -3.10014 0.00000 -0.00017 -0.00024 -0.00041 -3.10055 D5 1.83468 0.00000 -0.00058 0.00090 0.00032 1.83501 D6 -1.34761 0.00000 -0.00096 0.00087 -0.00009 -1.34770 D7 -1.27332 0.00000 -0.00059 0.00063 0.00004 -1.27328 D8 1.82758 0.00000 -0.00097 0.00059 -0.00037 1.82720 D9 -0.03312 -0.00001 0.00049 -0.00014 0.00035 -0.03278 D10 3.13415 -0.00001 0.00095 -0.00031 0.00064 3.13479 D11 3.11690 -0.00001 -0.00030 0.00013 -0.00016 3.11674 D12 0.00099 -0.00001 0.00016 -0.00003 0.00013 0.00112 D13 -0.14540 0.00000 0.00109 0.00125 0.00234 -0.14307 D14 3.00247 0.00001 0.00065 0.00135 0.00199 3.00447 D15 3.00404 0.00000 0.00036 0.00151 0.00186 3.00590 D16 -0.13127 0.00001 -0.00008 0.00161 0.00152 -0.12975 D17 0.89189 0.00000 -0.00019 0.00028 0.00008 0.89198 D18 -2.27020 0.00000 0.00004 0.00057 0.00061 -2.26959 D19 -2.27387 0.00000 -0.00062 0.00044 -0.00019 -2.27406 D20 0.84722 0.00000 -0.00039 0.00073 0.00034 0.84756 D21 -3.13848 0.00000 0.00008 0.00003 0.00012 -3.13836 D22 -0.03440 0.00000 -0.00026 0.00000 -0.00026 -0.03466 D23 -3.12815 -0.00001 -0.00005 -0.00052 -0.00057 -3.12872 D24 0.01913 0.00000 -0.00046 -0.00043 -0.00088 0.01825 D25 2.75863 0.00001 0.00055 0.00136 0.00191 2.76054 D26 -1.45572 0.00001 0.00057 0.00142 0.00199 -1.45373 D27 0.66768 0.00001 0.00053 0.00139 0.00192 0.66960 D28 -2.83724 -0.00002 -0.00211 -0.00470 -0.00681 -2.84404 D29 -0.74874 -0.00003 -0.00221 -0.00487 -0.00708 -0.75582 D30 1.37315 -0.00003 -0.00215 -0.00481 -0.00696 1.36619 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012184 0.001800 NO RMS Displacement 0.002428 0.001200 NO Predicted change in Energy=-3.810417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364976 1.359822 -0.137244 2 6 0 0.665257 0.584428 -0.424882 3 6 0 0.103636 1.722485 -0.000611 4 6 0 -1.276965 2.114536 -0.311729 5 1 0 -3.371049 1.721599 -0.377577 6 1 0 0.125343 -0.167085 -1.019340 7 1 0 0.669168 2.452239 0.598474 8 1 0 -1.371108 3.137189 -0.704171 9 6 0 -2.366739 -0.010283 0.429281 10 6 0 2.070362 0.263506 -0.102369 11 8 0 -2.717157 -0.374037 1.524891 12 8 0 -1.932813 -0.895578 -0.535735 13 8 0 2.920739 0.950156 0.416902 14 8 0 2.327714 -1.030499 -0.506391 15 6 0 -1.871283 -2.299381 -0.162638 16 1 0 -1.906744 -2.811708 -1.129703 17 1 0 -0.922794 -2.470449 0.356294 18 1 0 -2.720195 -2.569928 0.475071 19 6 0 3.666131 -1.536724 -0.255747 20 1 0 3.723652 -2.407991 -0.916193 21 1 0 4.417225 -0.780153 -0.509268 22 1 0 3.738687 -1.816263 0.799601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141065 0.000000 3 C 2.498848 1.338132 0.000000 4 C 1.335592 2.475129 1.468523 0.000000 5 H 1.095821 4.193705 3.495074 2.131648 0.000000 6 H 3.051431 1.099845 2.146801 2.770014 4.025387 7 H 3.307671 2.129787 1.100577 2.174844 4.220173 8 H 2.113815 3.277404 2.161309 1.099405 2.471906 9 C 1.482613 3.205664 3.047958 2.500312 2.158489 10 C 4.568955 1.476931 2.450915 3.830763 5.640100 11 O 2.427548 4.020075 3.831375 3.411792 2.904935 12 O 2.330749 2.992102 3.359722 3.088867 2.990510 13 O 5.330449 2.435067 2.950741 4.416719 6.388498 14 O 5.279323 2.319137 3.575088 4.787782 6.329814 15 C 3.692444 3.849566 4.483521 4.456243 4.296950 16 H 4.312379 4.318067 5.086785 5.033248 4.822941 17 H 4.122432 3.530498 4.331470 4.646911 4.909765 18 H 3.993000 4.713934 5.159952 4.964492 4.423554 19 C 6.691657 3.678741 4.835173 6.145652 7.755863 20 H 7.202401 4.306940 5.568091 6.769402 8.226689 21 H 7.121527 3.993302 5.012880 6.390778 8.181278 22 H 6.944055 4.087621 5.135822 6.468617 8.028111 6 7 8 9 10 6 H 0.000000 7 H 3.126329 0.000000 8 H 3.641006 2.515704 0.000000 9 C 2.886791 3.912720 3.490354 0.000000 10 C 2.193021 2.691669 4.523708 4.477218 0.000000 11 O 3.820438 4.507026 4.371416 1.206429 5.096546 12 O 2.236197 4.389147 4.075180 1.379600 4.190070 13 O 3.335455 2.712710 4.945692 5.374013 1.210071 14 O 2.420546 4.012602 5.575844 4.894305 1.379824 15 C 3.044197 5.441606 5.486322 2.415743 4.701977 16 H 3.337002 6.109915 5.988102 3.238829 5.131250 17 H 2.880355 5.179368 5.724612 2.853546 4.079689 18 H 4.012979 6.060131 5.981792 2.584340 5.595643 19 C 3.872488 5.061947 6.886242 6.260576 2.410567 20 H 4.240298 5.936828 7.533297 6.682228 3.245393 21 H 4.365349 5.071822 6.992021 6.891715 2.600491 22 H 4.368591 5.261417 7.273790 6.377690 2.814658 11 12 13 14 15 11 O 0.000000 12 O 2.265697 0.000000 13 O 5.896354 5.279319 0.000000 14 O 5.477936 4.262764 2.264319 0.000000 15 C 2.696332 1.453840 5.818834 4.399978 0.000000 16 H 3.694033 2.006248 6.312542 4.635931 1.094966 17 H 2.996715 2.072698 5.145576 3.658344 1.094618 18 H 2.433942 2.108353 6.649399 5.367914 1.095683 19 C 6.728215 5.642484 2.681909 1.452737 5.590462 20 H 7.181914 5.867515 3.701211 2.003513 5.646498 21 H 7.429814 6.351141 2.468041 2.104456 6.478698 22 H 6.654622 5.898872 2.910081 2.076989 5.712362 16 17 18 19 20 16 H 0.000000 17 H 1.814608 0.000000 18 H 1.815340 1.804067 0.000000 19 C 5.783278 4.722781 6.510512 0.000000 20 H 5.648888 4.817944 6.594316 1.094807 0.000000 21 H 6.671187 5.667636 7.423946 1.095817 1.815623 22 H 6.048472 4.727989 6.510798 1.094151 1.815026 21 22 21 H 0.000000 22 H 1.801964 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 2.443012 -1.194768 -0.327956 2 6 0 -0.652992 -0.667160 -0.379702 3 6 0 0.028499 -1.762812 -0.025139 4 6 0 1.409942 -2.033360 -0.443445 5 1 0 3.454871 -1.467468 -0.648267 6 1 0 -0.220604 0.137663 -0.992042 7 1 0 -0.430779 -2.548161 0.594183 8 1 0 1.557789 -3.037024 -0.867109 9 6 0 2.375035 0.159688 0.271183 10 6 0 -2.052194 -0.469729 0.049926 11 8 0 2.773827 0.530112 1.347855 12 8 0 1.801505 1.024405 -0.638008 13 8 0 -2.803937 -1.234147 0.611013 14 8 0 -2.442397 0.806074 -0.302185 15 6 0 1.653767 2.410911 -0.226397 16 1 0 1.576910 2.942846 -1.180382 17 1 0 0.734938 2.493013 0.362841 18 1 0 2.522219 2.738444 0.355870 19 6 0 -3.795575 1.195029 0.055679 20 1 0 -3.971582 2.071049 -0.576945 21 1 0 -4.499355 0.383952 -0.162641 22 1 0 -3.813346 1.447346 1.120192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4125546 0.5310344 0.4218389 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5161097271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000018 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224972280795 A.U. after 9 cycles NFock= 8 Conv=0.83D-08 -V/T= 0.9943 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 -0.000013335 0.000055714 -0.000002642 2 6 0.000019354 0.000020813 -0.000049324 3 6 0.000020142 0.000110996 -0.000005155 4 6 -0.000004344 -0.000145088 0.000006068 5 1 0.000016969 -0.000009947 -0.000004006 6 1 -0.000015889 -0.000021984 0.000024793 7 1 -0.000006332 -0.000030357 0.000013691 8 1 0.000013943 0.000037131 0.000009079 9 6 -0.000052235 -0.000000758 0.000057034 10 6 -0.000051110 -0.000048819 0.000049273 11 8 0.000034076 0.000023454 -0.000050017 12 8 -0.000007698 -0.000044200 -0.000005708 13 8 0.000022089 0.000021797 0.000001796 14 8 0.000020865 0.000026755 -0.000070809 15 6 0.000013322 0.000010671 -0.000001376 16 1 0.000003890 0.000000848 0.000001204 17 1 -0.000003523 -0.000005381 0.000000637 18 1 -0.000003307 0.000003137 -0.000005061 19 6 0.000000733 -0.000001111 0.000030184 20 1 -0.000013119 -0.000010517 0.000004936 21 1 -0.000014484 -0.000005071 -0.000005464 22 1 0.000019992 0.000011917 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145088 RMS 0.000033522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000092303 RMS 0.000019825 Search for a local minimum. Step number 10 out of a maximum of 93 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 5 6 7 8 9 10 DE= -5.75D-07 DEPred=-3.81D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.33D-02 DXMaxT set to 4.57D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00207 0.00983 0.01067 0.01322 Eigenvalues --- 0.01772 0.01958 0.02069 0.02094 0.02221 Eigenvalues --- 0.02788 0.03097 0.03922 0.05086 0.05723 Eigenvalues --- 0.10267 0.10279 0.10868 0.10912 0.15471 Eigenvalues --- 0.15976 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16004 0.16019 0.16074 0.16415 0.21818 Eigenvalues --- 0.22003 0.23732 0.24786 0.24862 0.24958 Eigenvalues --- 0.24998 0.25119 0.26217 0.32253 0.33807 Eigenvalues --- 0.33832 0.34031 0.34148 0.34210 0.34246 Eigenvalues --- 0.34253 0.34265 0.34324 0.34502 0.35009 Eigenvalues --- 0.37513 0.37904 0.38587 0.42831 0.49063 Eigenvalues --- 0.51225 0.58058 0.64416 1.00305 1.04863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.58318666D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.42592 -1.69199 0.23278 0.01831 0.01499 Iteration 1 RMS(Cart)= 0.00541365 RMS(Int)= 0.00002340 Iteration 2 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52390 -0.00001 0.00013 -0.00010 0.00002 2.52393 R2 2.07080 -0.00002 0.00006 0.00001 0.00007 2.07087 R3 2.80173 0.00001 0.00001 -0.00009 -0.00008 2.80165 R4 2.52870 0.00000 -0.00010 0.00001 -0.00009 2.52862 R5 2.07841 0.00001 -0.00003 0.00000 -0.00003 2.07838 R6 2.79099 -0.00001 0.00002 0.00001 0.00003 2.79103 R7 2.77511 -0.00002 0.00011 -0.00007 0.00004 2.77515 R8 2.07979 -0.00002 0.00020 0.00002 0.00022 2.08001 R9 2.07758 0.00003 -0.00047 0.00003 -0.00044 2.07713 R10 2.27982 -0.00006 -0.00001 -0.00001 -0.00002 2.27980 R11 2.60707 0.00003 -0.00002 0.00003 0.00002 2.60708 R12 2.28670 0.00003 -0.00011 -0.00001 -0.00011 2.28659 R13 2.60749 -0.00001 0.00020 0.00002 0.00021 2.60770 R14 2.74736 -0.00001 0.00006 0.00001 0.00007 2.74743 R15 2.74527 0.00000 -0.00003 -0.00003 -0.00006 2.74521 R16 2.06919 0.00000 -0.00003 0.00000 -0.00003 2.06916 R17 2.06853 0.00000 0.00000 -0.00001 -0.00001 2.06852 R18 2.07054 0.00000 -0.00005 0.00000 -0.00005 2.07049 R19 2.06889 0.00000 -0.00001 0.00001 0.00000 2.06889 R20 2.07079 -0.00001 -0.00006 -0.00006 -0.00012 2.07067 R21 2.06765 0.00000 0.00002 0.00000 0.00002 2.06767 A1 2.13258 -0.00001 -0.00013 -0.00001 -0.00014 2.13245 A2 2.18106 0.00002 0.00023 0.00000 0.00023 2.18130 A3 1.96904 -0.00001 -0.00009 0.00000 -0.00009 1.96895 A4 2.14893 0.00000 0.00004 -0.00001 0.00003 2.14896 A5 2.11164 -0.00001 0.00001 0.00000 0.00001 2.11165 A6 2.02259 0.00001 -0.00005 0.00001 -0.00005 2.02255 A7 2.15851 -0.00003 0.00051 -0.00005 0.00045 2.15896 A8 2.11864 0.00000 -0.00010 0.00003 -0.00007 2.11857 A9 2.00577 0.00003 -0.00041 0.00003 -0.00039 2.00539 A10 2.19854 0.00009 -0.00068 -0.00002 -0.00069 2.19785 A11 2.09729 -0.00003 0.00019 0.00003 0.00022 2.09751 A12 1.98719 -0.00007 0.00049 -0.00002 0.00048 1.98766 A13 2.24720 -0.00002 0.00024 0.00000 0.00025 2.24745 A14 1.90218 0.00003 -0.00027 0.00000 -0.00026 1.90191 A15 2.13307 -0.00001 0.00000 0.00000 0.00000 2.13307 A16 2.26397 -0.00001 0.00024 0.00005 0.00029 2.26426 A17 1.89365 0.00001 -0.00012 0.00002 -0.00011 1.89355 A18 2.12555 0.00000 -0.00012 -0.00007 -0.00019 2.12536 A19 2.04140 0.00001 -0.00008 -0.00003 -0.00011 2.04128 A20 2.03544 -0.00001 -0.00025 -0.00016 -0.00041 2.03503 A21 1.79647 0.00000 -0.00011 -0.00006 -0.00017 1.79631 A22 1.88519 0.00001 0.00013 0.00014 0.00027 1.88546 A23 1.93371 -0.00001 -0.00016 -0.00004 -0.00020 1.93351 A24 1.95373 0.00000 0.00009 -0.00002 0.00007 1.95380 A25 1.95348 0.00000 0.00010 0.00001 0.00011 1.95359 A26 1.93568 0.00000 -0.00005 -0.00003 -0.00008 1.93559 A27 1.79429 -0.00001 -0.00020 -0.00018 -0.00038 1.79391 A28 1.92941 -0.00002 -0.00045 -0.00030 -0.00075 1.92866 A29 1.89287 0.00003 0.00071 0.00044 0.00115 1.89402 A30 1.95397 0.00001 -0.00002 0.00007 0.00005 1.95403 A31 1.95525 0.00000 0.00000 0.00003 0.00002 1.95528 A32 1.93273 -0.00001 -0.00003 -0.00005 -0.00009 1.93265 D1 3.12523 0.00000 0.00065 -0.00045 0.00021 3.12544 D2 0.00477 0.00001 0.00001 -0.00001 0.00000 0.00477 D3 0.01992 0.00000 0.00025 -0.00008 0.00017 0.02008 D4 -3.10055 0.00002 -0.00040 0.00036 -0.00004 -3.10059 D5 1.83501 -0.00001 0.00113 -0.00033 0.00080 1.83580 D6 -1.34770 0.00000 0.00056 -0.00013 0.00043 -1.34727 D7 -1.27328 -0.00001 0.00076 0.00000 0.00076 -1.27252 D8 1.82720 0.00000 0.00018 0.00021 0.00039 1.82759 D9 -0.03278 -0.00001 0.00012 -0.00006 0.00007 -0.03271 D10 3.13479 -0.00003 0.00040 0.00000 0.00040 3.13518 D11 3.11674 0.00000 -0.00026 -0.00025 -0.00052 3.11623 D12 0.00112 -0.00001 0.00001 -0.00019 -0.00018 0.00093 D13 -0.14307 -0.00001 0.00295 0.00139 0.00434 -0.13873 D14 3.00447 0.00001 0.00262 0.00156 0.00418 3.00864 D15 3.00590 0.00000 0.00258 0.00121 0.00379 3.00970 D16 -0.12975 0.00002 0.00226 0.00138 0.00363 -0.12611 D17 0.89198 0.00000 0.00027 0.00045 0.00072 0.89270 D18 -2.26959 -0.00001 0.00088 0.00003 0.00091 -2.26868 D19 -2.27406 0.00001 0.00001 0.00040 0.00041 -2.27365 D20 0.84756 0.00000 0.00062 -0.00002 0.00060 0.84816 D21 -3.13836 0.00000 0.00020 0.00006 0.00026 -3.13811 D22 -0.03466 0.00001 -0.00033 0.00025 -0.00008 -0.03474 D23 -3.12872 -0.00001 -0.00086 -0.00011 -0.00096 -3.12968 D24 0.01825 0.00001 -0.00116 0.00005 -0.00111 0.01714 D25 2.76054 0.00000 0.00253 0.00171 0.00424 2.76478 D26 -1.45373 0.00001 0.00263 0.00172 0.00436 -1.44937 D27 0.66960 0.00001 0.00255 0.00176 0.00431 0.67391 D28 -2.84404 -0.00002 -0.00887 -0.00603 -0.01490 -2.85894 D29 -0.75582 -0.00003 -0.00922 -0.00619 -0.01541 -0.77122 D30 1.36619 -0.00003 -0.00908 -0.00617 -0.01524 1.35095 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.026313 0.001800 NO RMS Displacement 0.005414 0.001200 NO Predicted change in Energy=-5.096243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364902 1.360048 -0.137954 2 6 0 0.665225 0.583364 -0.423229 3 6 0 0.103378 1.721360 0.000763 4 6 0 -1.276612 2.114538 -0.311754 5 1 0 -3.370685 1.722056 -0.379311 6 1 0 0.125968 -0.167699 -1.018820 7 1 0 0.668515 2.450843 0.600763 8 1 0 -1.369995 3.136890 -0.704504 9 6 0 -2.367704 -0.009869 0.428905 10 6 0 2.069993 0.262148 -0.099461 11 8 0 -2.719889 -0.373594 1.523948 12 8 0 -1.932662 -0.895238 -0.535555 13 8 0 2.919028 0.946898 0.424357 14 8 0 2.328967 -1.030066 -0.508534 15 6 0 -1.872164 -2.299082 -0.162307 16 1 0 -1.901884 -2.811127 -1.129698 17 1 0 -0.926571 -2.469784 0.361998 18 1 0 -2.724494 -2.570153 0.470558 19 6 0 3.667756 -1.535506 -0.258481 20 1 0 3.721080 -2.413194 -0.910728 21 1 0 4.418102 -0.782124 -0.523192 22 1 0 3.745639 -1.804827 0.799153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141066 0.000000 3 C 2.498439 1.338086 0.000000 4 C 1.335604 2.475410 1.468547 0.000000 5 H 1.095857 4.193700 3.494792 2.131607 0.000000 6 H 3.051945 1.099829 2.146766 2.770520 4.025758 7 H 3.307137 2.129800 1.100693 2.174697 4.219812 8 H 2.113761 3.277458 2.161471 1.099170 2.471895 9 C 1.482569 3.205732 3.047410 2.500433 2.158414 10 C 4.568934 1.476949 2.450901 3.830950 5.640091 11 O 2.427643 4.020729 3.831418 3.412280 2.904769 12 O 2.330501 2.991303 3.358523 3.088566 2.990410 13 O 5.329804 2.435197 2.950781 4.416859 6.388055 14 O 5.280378 2.319153 3.575329 4.788263 6.330633 15 C 3.692237 3.849015 4.482556 4.456126 4.296767 16 H 4.312383 4.314130 5.083548 5.032115 4.823921 17 H 4.121452 3.531588 4.330932 4.646771 4.908641 18 H 3.993254 4.715265 5.160877 4.965351 4.422997 19 C 6.692662 3.678579 4.835201 6.145929 7.756673 20 H 7.202341 4.307582 5.568942 6.770233 8.226532 21 H 7.123654 3.994825 5.015854 6.392583 8.182715 22 H 6.945021 4.084926 5.132006 6.466726 8.029306 6 7 8 9 10 6 H 0.000000 7 H 3.126367 0.000000 8 H 3.641017 2.515930 0.000000 9 C 2.887771 3.911939 3.490291 0.000000 10 C 2.192994 2.691624 4.523686 4.477312 0.000000 11 O 3.821906 4.506772 4.371694 1.206420 5.097312 12 O 2.236250 4.387892 4.074701 1.379609 4.189387 13 O 3.335607 2.712524 4.946323 5.372613 1.210012 14 O 2.420181 4.013025 5.575325 4.896766 1.379937 15 C 3.044493 5.440507 5.485977 2.415696 4.701537 16 H 3.333495 6.106536 5.986870 3.239333 5.126618 17 H 2.883417 5.178212 5.724408 2.851758 4.081151 18 H 4.014370 6.061342 5.982122 2.585361 5.597674 19 C 3.872115 5.062088 6.885431 6.263134 2.410331 20 H 4.240137 5.938150 7.534255 6.681608 3.246799 21 H 4.364124 5.076884 6.992396 6.895653 2.604547 22 H 4.368894 5.255357 7.269887 6.382157 2.808502 11 12 13 14 15 11 O 0.000000 12 O 2.265699 0.000000 13 O 5.894929 5.277669 0.000000 14 O 5.482052 4.263847 2.264253 0.000000 15 C 2.696220 1.453875 5.816879 4.402247 0.000000 16 H 3.694934 2.006137 6.307062 4.632292 1.094951 17 H 2.993348 2.072924 5.144535 3.664580 1.094614 18 H 2.436089 2.108223 6.649897 5.372891 1.095657 19 C 6.732689 5.643704 2.681267 1.452705 5.593122 20 H 7.181483 5.865982 3.703506 2.003193 5.644248 21 H 7.436974 6.351782 2.476809 2.103847 6.480651 22 H 6.661592 5.903549 2.897541 2.077801 5.720874 16 17 18 19 20 16 H 0.000000 17 H 1.814636 0.000000 18 H 1.815371 1.803992 0.000000 19 C 5.779889 4.729240 6.516353 0.000000 20 H 5.641278 4.819097 6.593786 1.094808 0.000000 21 H 6.665352 5.674265 7.429755 1.095754 1.815603 22 H 6.052076 4.739496 6.523521 1.094162 1.815050 21 22 21 H 0.000000 22 H 1.801867 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 2.442952 -1.194389 -0.329800 2 6 0 -0.652991 -0.666193 -0.379189 3 6 0 0.028893 -1.761915 -0.025774 4 6 0 1.409846 -2.032928 -0.445478 5 1 0 3.454581 -1.466811 -0.651198 6 1 0 -0.221388 0.138784 -0.991852 7 1 0 -0.429867 -2.547626 0.593680 8 1 0 1.557185 -3.035944 -0.870244 9 6 0 2.375645 0.159420 0.270768 10 6 0 -2.051903 -0.469161 0.051625 11 8 0 2.775900 0.529118 1.347137 12 8 0 1.800987 1.024771 -0.637117 13 8 0 -2.802051 -1.232328 0.616411 14 8 0 -2.444176 0.805043 -0.304398 15 6 0 1.653901 2.411006 -0.224238 16 1 0 1.571367 2.943010 -1.177694 17 1 0 0.738261 2.492151 0.370068 18 1 0 2.525189 2.739129 0.353394 19 6 0 -3.797848 1.192576 0.053010 20 1 0 -3.969707 2.075692 -0.570830 21 1 0 -4.501739 0.384994 -0.177261 22 1 0 -3.820141 1.433287 1.120132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4133141 0.5307536 0.4217983 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5106010372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 -0.000081 -0.000075 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224973164156 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9943 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 -0.000075180 0.000129049 -0.000000160 2 6 0.000042301 0.000020074 -0.000082918 3 6 0.000066755 0.000270910 0.000033539 4 6 0.000011236 -0.000353849 0.000042956 5 1 0.000020637 -0.000013852 0.000003218 6 1 -0.000027254 -0.000032838 0.000030472 7 1 -0.000016102 -0.000070813 0.000003660 8 1 0.000023195 0.000123191 -0.000017808 9 6 -0.000067039 -0.000021004 0.000025822 10 6 -0.000103603 -0.000150375 0.000015163 11 8 0.000046562 0.000035362 -0.000048787 12 8 -0.000001460 -0.000093379 0.000009500 13 8 0.000054206 0.000071908 0.000020047 14 8 0.000011990 0.000073210 -0.000055268 15 6 0.000019097 0.000038684 0.000001034 16 1 0.000003712 -0.000004943 -0.000002818 17 1 -0.000003326 -0.000009370 -0.000004005 18 1 -0.000007773 0.000002739 -0.000006367 19 6 0.000013462 -0.000010722 0.000026571 20 1 -0.000015404 -0.000013958 0.000002929 21 1 -0.000014660 -0.000004049 0.000001712 22 1 0.000018649 0.000014024 0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353849 RMS 0.000071503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000192337 RMS 0.000040043 Search for a local minimum. Step number 11 out of a maximum of 93 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 5 6 7 8 9 10 11 DE= -8.83D-07 DEPred=-5.10D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 2.87D-02 DXMaxT set to 4.57D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00201 0.00983 0.01074 0.01324 Eigenvalues --- 0.01782 0.01959 0.02069 0.02100 0.02167 Eigenvalues --- 0.02789 0.03115 0.03898 0.05015 0.05661 Eigenvalues --- 0.10267 0.10289 0.10869 0.10912 0.15481 Eigenvalues --- 0.15977 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16005 0.16023 0.16071 0.16405 0.21879 Eigenvalues --- 0.22006 0.23776 0.24788 0.24903 0.24967 Eigenvalues --- 0.24997 0.25182 0.27555 0.32094 0.33813 Eigenvalues --- 0.33844 0.34103 0.34149 0.34242 0.34251 Eigenvalues --- 0.34264 0.34311 0.34331 0.34754 0.35015 Eigenvalues --- 0.37631 0.37907 0.39350 0.46691 0.49254 Eigenvalues --- 0.55978 0.59539 0.66122 1.01084 1.07040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.00064766D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.71122 -2.05455 -0.22044 0.54038 0.02338 Iteration 1 RMS(Cart)= 0.01025599 RMS(Int)= 0.00009191 Iteration 2 RMS(Cart)= 0.00009543 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52393 0.00001 -0.00002 0.00012 0.00010 2.52402 R2 2.07087 -0.00002 0.00006 0.00002 0.00008 2.07095 R3 2.80165 0.00004 -0.00013 0.00012 -0.00001 2.80164 R4 2.52862 0.00003 -0.00012 0.00007 -0.00004 2.52858 R5 2.07838 0.00002 -0.00001 -0.00002 -0.00002 2.07835 R6 2.79103 -0.00003 0.00002 -0.00003 0.00000 2.79103 R7 2.77515 -0.00002 -0.00002 0.00012 0.00010 2.77525 R8 2.08001 -0.00005 0.00024 -0.00005 0.00018 2.08019 R9 2.07713 0.00012 -0.00046 0.00018 -0.00028 2.07685 R10 2.27980 -0.00007 -0.00006 0.00002 -0.00004 2.27976 R11 2.60708 0.00005 0.00006 0.00003 0.00009 2.60717 R12 2.28659 0.00009 -0.00011 0.00002 -0.00009 2.28650 R13 2.60770 -0.00005 0.00026 -0.00002 0.00024 2.60794 R14 2.74743 -0.00003 0.00005 -0.00004 0.00001 2.74744 R15 2.74521 0.00001 -0.00008 0.00003 -0.00004 2.74517 R16 2.06916 0.00000 -0.00004 0.00002 -0.00002 2.06914 R17 2.06852 0.00000 -0.00002 0.00000 -0.00002 2.06850 R18 2.07049 0.00000 -0.00006 -0.00001 -0.00008 2.07041 R19 2.06889 0.00001 0.00002 0.00001 0.00003 2.06891 R20 2.07067 -0.00001 -0.00019 -0.00005 -0.00024 2.07044 R21 2.06767 0.00000 0.00002 0.00002 0.00004 2.06771 A1 2.13245 0.00000 -0.00027 0.00013 -0.00014 2.13230 A2 2.18130 0.00002 0.00050 -0.00024 0.00026 2.18155 A3 1.96895 -0.00001 -0.00023 0.00012 -0.00011 1.96884 A4 2.14896 0.00000 0.00004 0.00000 0.00004 2.14900 A5 2.11165 -0.00002 -0.00002 0.00000 -0.00003 2.11163 A6 2.02255 0.00001 -0.00001 0.00001 -0.00001 2.02254 A7 2.15896 -0.00008 0.00051 -0.00022 0.00029 2.15925 A8 2.11857 0.00001 -0.00011 0.00003 -0.00008 2.11848 A9 2.00539 0.00007 -0.00040 0.00019 -0.00021 2.00518 A10 2.19785 0.00019 -0.00045 0.00009 -0.00036 2.19748 A11 2.09751 -0.00006 0.00017 0.00000 0.00017 2.09768 A12 1.98766 -0.00013 0.00029 -0.00009 0.00020 1.98786 A13 2.24745 -0.00005 0.00020 0.00002 0.00021 2.24766 A14 1.90191 0.00008 -0.00014 -0.00001 -0.00015 1.90177 A15 2.13307 -0.00003 -0.00006 -0.00002 -0.00007 2.13300 A16 2.26426 -0.00004 0.00034 -0.00005 0.00028 2.26454 A17 1.89355 0.00003 -0.00007 0.00008 0.00000 1.89355 A18 2.12536 0.00001 -0.00026 -0.00002 -0.00028 2.12508 A19 2.04128 0.00002 -0.00013 -0.00007 -0.00020 2.04108 A20 2.03503 0.00000 -0.00057 -0.00010 -0.00067 2.03436 A21 1.79631 0.00000 -0.00024 -0.00006 -0.00029 1.79601 A22 1.88546 0.00002 0.00043 0.00017 0.00060 1.88606 A23 1.93351 -0.00001 -0.00030 -0.00009 -0.00040 1.93311 A24 1.95380 -0.00001 0.00007 -0.00001 0.00006 1.95386 A25 1.95359 0.00000 0.00013 0.00000 0.00014 1.95372 A26 1.93559 0.00000 -0.00009 -0.00002 -0.00011 1.93548 A27 1.79391 -0.00001 -0.00057 -0.00017 -0.00074 1.79317 A28 1.92866 -0.00002 -0.00108 -0.00035 -0.00142 1.92724 A29 1.89402 0.00002 0.00164 0.00049 0.00214 1.89615 A30 1.95403 0.00001 0.00012 0.00008 0.00019 1.95422 A31 1.95528 0.00000 0.00005 0.00002 0.00007 1.95535 A32 1.93265 -0.00001 -0.00016 -0.00008 -0.00023 1.93242 D1 3.12544 -0.00001 0.00011 0.00036 0.00047 3.12590 D2 0.00477 0.00001 0.00012 0.00012 0.00024 0.00501 D3 0.02008 -0.00001 0.00012 0.00012 0.00024 0.02032 D4 -3.10059 0.00001 0.00014 -0.00012 0.00002 -3.10057 D5 1.83580 -0.00002 0.00174 -0.00093 0.00080 1.83661 D6 -1.34727 0.00000 0.00162 -0.00101 0.00062 -1.34666 D7 -1.27252 -0.00002 0.00175 -0.00115 0.00060 -1.27192 D8 1.82759 0.00001 0.00164 -0.00123 0.00041 1.82800 D9 -0.03271 -0.00002 -0.00036 -0.00015 -0.00050 -0.03321 D10 3.13518 -0.00004 -0.00028 -0.00021 -0.00048 3.13470 D11 3.11623 0.00002 -0.00055 -0.00006 -0.00060 3.11562 D12 0.00093 -0.00001 -0.00047 -0.00012 -0.00059 0.00035 D13 -0.13873 -0.00003 0.00575 0.00100 0.00674 -0.13199 D14 3.00864 -0.00001 0.00597 0.00065 0.00663 3.01527 D15 3.00970 0.00001 0.00557 0.00108 0.00665 3.01635 D16 -0.12611 0.00003 0.00580 0.00074 0.00653 -0.11958 D17 0.89270 0.00000 0.00132 -0.00047 0.00085 0.89355 D18 -2.26868 -0.00002 0.00130 -0.00024 0.00106 -2.26761 D19 -2.27365 0.00002 0.00125 -0.00041 0.00084 -2.27281 D20 0.84816 0.00000 0.00123 -0.00018 0.00105 0.84921 D21 -3.13811 -0.00001 0.00030 0.00009 0.00039 -3.13772 D22 -0.03474 0.00001 0.00020 0.00002 0.00022 -0.03452 D23 -3.12968 0.00000 -0.00140 0.00005 -0.00135 -3.13103 D24 0.01714 0.00002 -0.00120 -0.00026 -0.00146 0.01568 D25 2.76478 0.00000 0.00617 0.00183 0.00800 2.77278 D26 -1.44937 0.00000 0.00632 0.00187 0.00819 -1.44118 D27 0.67391 0.00001 0.00630 0.00190 0.00820 0.68211 D28 -2.85894 -0.00002 -0.02150 -0.00687 -0.02836 -2.88731 D29 -0.77122 -0.00002 -0.02219 -0.00703 -0.02922 -0.80045 D30 1.35095 -0.00003 -0.02200 -0.00702 -0.02902 1.32193 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.050149 0.001800 NO RMS Displacement 0.010256 0.001200 NO Predicted change in Energy=-5.287213D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364801 1.360356 -0.138956 2 6 0 0.665497 0.581885 -0.420471 3 6 0 0.103411 1.719782 0.003399 4 6 0 -1.275794 2.114266 -0.311183 5 1 0 -3.369976 1.722962 -0.382142 6 1 0 0.126905 -0.168646 -1.017312 7 1 0 0.667893 2.448509 0.605109 8 1 0 -1.367828 3.136514 -0.704109 9 6 0 -2.369592 -0.009508 0.428005 10 6 0 2.069725 0.260102 -0.094938 11 8 0 -2.724475 -0.373212 1.522158 12 8 0 -1.932878 -0.895065 -0.535589 13 8 0 2.916616 0.941911 0.436025 14 8 0 2.331428 -1.029081 -0.512182 15 6 0 -1.874461 -2.298960 -0.162177 16 1 0 -1.893720 -2.810445 -1.130119 17 1 0 -0.934301 -2.469269 0.371909 18 1 0 -2.733076 -2.570909 0.461682 19 6 0 3.670853 -1.533182 -0.262966 20 1 0 3.715862 -2.423576 -0.898426 21 1 0 4.419794 -0.786688 -0.549729 22 1 0 3.759008 -1.781864 0.798929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141333 0.000000 3 C 2.498303 1.338065 0.000000 4 C 1.335656 2.475631 1.468600 0.000000 5 H 1.095901 4.193873 3.494720 2.131608 0.000000 6 H 3.052533 1.099816 2.146756 2.770897 4.026139 7 H 3.306802 2.129814 1.100790 2.174679 4.219653 8 H 2.113785 3.277345 2.161537 1.099023 2.471920 9 C 1.482564 3.206466 3.047372 2.500642 2.158369 10 C 4.569192 1.476947 2.450863 3.831082 5.640283 11 O 2.427741 4.022179 3.831995 3.412824 2.904647 12 O 2.330408 2.991017 3.357738 3.088397 2.990462 13 O 5.329077 2.435312 2.950656 4.416904 6.387540 14 O 5.282355 2.319256 3.575770 4.788850 6.332192 15 C 3.692096 3.849334 4.482152 4.456139 4.296604 16 H 4.312760 4.308258 5.079010 5.030434 4.826031 17 H 4.119872 3.535075 4.331373 4.646722 4.906720 18 H 3.993900 4.718961 5.163884 4.967077 4.422104 19 C 6.694554 3.678380 4.835222 6.146179 7.758218 20 H 7.202041 4.308824 5.570503 6.771521 8.226143 21 H 7.128061 3.998055 5.021903 6.396262 8.185777 22 H 6.946525 4.079713 5.124235 6.462307 8.031261 6 7 8 9 10 6 H 0.000000 7 H 3.126407 0.000000 8 H 3.640935 2.516259 0.000000 9 C 2.889077 3.911461 3.490368 0.000000 10 C 2.192977 2.691529 4.523451 4.478136 0.000000 11 O 3.823758 4.506800 4.372063 1.206397 5.099063 12 O 2.236615 4.386877 4.074471 1.379654 4.189202 13 O 3.335868 2.712044 4.946984 5.371151 1.209962 14 O 2.419799 4.013642 5.574362 4.901334 1.380063 15 C 3.045482 5.439739 5.485868 2.415588 4.702120 16 H 3.327875 6.101596 5.985346 3.240286 5.119449 17 H 2.889457 5.177446 5.724558 2.848444 4.085534 18 H 4.017185 6.064793 5.983113 2.587282 5.602798 19 C 3.871765 5.062133 6.883965 6.267855 2.409919 20 H 4.240219 5.940366 7.536329 6.679813 3.249228 21 H 4.362282 5.086936 6.993705 6.903314 2.612552 22 H 4.369597 5.242959 7.261819 6.390507 2.796837 11 12 13 14 15 11 O 0.000000 12 O 2.265675 0.000000 13 O 5.893313 5.275993 0.000000 14 O 5.489158 4.266475 2.264145 0.000000 15 C 2.695926 1.453881 5.815111 4.407335 0.000000 16 H 3.696597 2.005911 6.298596 4.626767 1.094942 17 H 2.986846 2.073361 5.144883 3.677056 1.094602 18 H 2.440196 2.107917 6.652787 5.382828 1.095616 19 C 6.740357 5.646531 2.680214 1.452682 5.598847 20 H 7.179217 5.863127 3.707568 2.002613 5.639974 21 H 7.450118 6.353612 2.493855 2.102721 6.484968 22 H 6.674048 5.913114 2.874069 2.079346 5.738214 16 17 18 19 20 16 H 0.000000 17 H 1.814655 0.000000 18 H 1.815413 1.803879 0.000000 19 C 5.774758 4.742022 6.527809 0.000000 20 H 5.627678 4.820774 6.592450 1.094822 0.000000 21 H 6.655291 5.687427 7.441098 1.095627 1.815629 22 H 6.060738 4.762565 6.548548 1.094182 1.815123 21 22 21 H 0.000000 22 H 1.801635 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 2.442595 -1.194346 -0.332810 2 6 0 -0.653422 -0.664648 -0.378328 3 6 0 0.028686 -1.760764 -0.026652 4 6 0 1.408945 -2.032299 -0.448480 5 1 0 3.453642 -1.466766 -0.656186 6 1 0 -0.222440 0.140800 -0.990785 7 1 0 -0.429453 -2.546748 0.593086 8 1 0 1.555117 -3.034617 -0.874914 9 6 0 2.377008 0.158590 0.269898 10 6 0 -2.051843 -0.467864 0.054183 11 8 0 2.779573 0.526797 1.345890 12 8 0 1.800895 1.025396 -0.635743 13 8 0 -2.799660 -1.229057 0.624591 14 8 0 -2.447191 0.803814 -0.307909 15 6 0 1.655661 2.411167 -0.220632 16 1 0 1.562933 2.943293 -1.173071 17 1 0 0.746004 2.491117 0.382929 18 1 0 2.532294 2.740016 0.348356 19 6 0 -3.801573 1.189281 0.048952 20 1 0 -3.964898 2.086382 -0.556995 21 1 0 -4.506100 0.389472 -0.204709 22 1 0 -3.832383 1.406749 1.120863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4144261 0.5301834 0.4216363 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4843328567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000274 -0.000127 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224974600132 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9943 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 -0.000068944 0.000194526 -0.000013376 2 6 0.000039443 0.000018359 -0.000075647 3 6 0.000068737 0.000362849 0.000075586 4 6 -0.000000337 -0.000534702 0.000080922 5 1 0.000032853 -0.000015752 0.000019166 6 1 -0.000029727 -0.000028858 0.000015884 7 1 -0.000026856 -0.000093863 -0.000022563 8 1 0.000022828 0.000173936 -0.000034962 9 6 -0.000052673 -0.000017376 -0.000027328 10 6 -0.000125790 -0.000234109 -0.000039858 11 8 0.000047406 0.000042418 -0.000034868 12 8 0.000001364 -0.000104633 0.000024816 13 8 0.000075296 0.000109633 0.000038782 14 8 0.000002680 0.000116671 -0.000020618 15 6 0.000020510 0.000056395 0.000006325 16 1 0.000003178 -0.000010436 -0.000007663 17 1 -0.000001705 -0.000011885 -0.000007236 18 1 -0.000011787 -0.000000872 -0.000005609 19 6 0.000021280 -0.000023682 0.000016547 20 1 -0.000014191 -0.000013038 0.000002435 21 1 -0.000015814 -0.000000279 0.000005865 22 1 0.000012250 0.000014699 0.000003400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534702 RMS 0.000100247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000235577 RMS 0.000052616 Search for a local minimum. Step number 12 out of a maximum of 93 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 5 6 7 8 9 10 11 12 DE= -1.44D-06 DEPred=-5.29D-07 R= 2.72D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 7.6782D-01 1.6143D-01 Trust test= 2.72D+00 RLast= 5.38D-02 DXMaxT set to 4.57D-01 ITU= 1 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00199 0.00983 0.01093 0.01333 Eigenvalues --- 0.01823 0.01960 0.02063 0.02104 0.02148 Eigenvalues --- 0.02792 0.03126 0.03670 0.05020 0.05580 Eigenvalues --- 0.10268 0.10295 0.10870 0.10912 0.15481 Eigenvalues --- 0.15975 0.16000 0.16001 0.16003 0.16003 Eigenvalues --- 0.16008 0.16028 0.16069 0.16323 0.21911 Eigenvalues --- 0.22006 0.23591 0.24808 0.24904 0.24969 Eigenvalues --- 0.24996 0.25177 0.27658 0.31994 0.33817 Eigenvalues --- 0.33853 0.34107 0.34149 0.34242 0.34253 Eigenvalues --- 0.34266 0.34318 0.34342 0.34814 0.35027 Eigenvalues --- 0.37704 0.37906 0.39585 0.46593 0.49399 Eigenvalues --- 0.56264 0.61935 0.64521 1.01710 1.06254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.20017458D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.23120 -2.93888 -1.24001 2.62207 -0.67438 Iteration 1 RMS(Cart)= 0.01699815 RMS(Int)= 0.00029458 Iteration 2 RMS(Cart)= 0.00030310 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52402 -0.00006 0.00004 -0.00016 -0.00013 2.52390 R2 2.07095 -0.00004 0.00008 -0.00013 -0.00006 2.07090 R3 2.80164 0.00002 0.00001 -0.00003 -0.00001 2.80162 R4 2.52858 0.00004 0.00011 -0.00007 0.00003 2.52861 R5 2.07835 0.00003 0.00000 0.00000 0.00000 2.07835 R6 2.79103 -0.00003 -0.00006 -0.00004 -0.00009 2.79093 R7 2.77525 -0.00005 0.00007 -0.00016 -0.00009 2.77516 R8 2.08019 -0.00009 0.00002 -0.00016 -0.00013 2.08006 R9 2.07685 0.00017 0.00029 -0.00004 0.00025 2.07710 R10 2.27976 -0.00006 -0.00006 -0.00001 -0.00008 2.27968 R11 2.60717 0.00004 0.00020 -0.00006 0.00014 2.60731 R12 2.28650 0.00013 0.00000 0.00002 0.00003 2.28652 R13 2.60794 -0.00009 0.00013 -0.00007 0.00007 2.60801 R14 2.74744 -0.00004 -0.00008 -0.00001 -0.00009 2.74734 R15 2.74517 0.00002 -0.00001 0.00001 0.00000 2.74517 R16 2.06914 0.00001 0.00002 0.00003 0.00004 2.06919 R17 2.06850 0.00000 -0.00005 0.00001 -0.00004 2.06846 R18 2.07041 0.00001 -0.00008 -0.00001 -0.00009 2.07032 R19 2.06891 0.00001 0.00006 -0.00001 0.00005 2.06897 R20 2.07044 -0.00001 -0.00037 -0.00005 -0.00041 2.07002 R21 2.06771 0.00000 0.00006 0.00003 0.00008 2.06779 A1 2.13230 0.00001 -0.00004 0.00011 0.00007 2.13237 A2 2.18155 -0.00001 0.00007 -0.00024 -0.00017 2.18138 A3 1.96884 0.00000 -0.00003 0.00014 0.00010 1.96895 A4 2.14900 0.00000 0.00000 0.00000 0.00000 2.14900 A5 2.11163 -0.00002 -0.00009 -0.00002 -0.00010 2.11152 A6 2.02254 0.00002 0.00009 0.00001 0.00010 2.02263 A7 2.15925 -0.00012 -0.00033 -0.00007 -0.00040 2.15885 A8 2.11848 0.00002 0.00001 0.00003 0.00004 2.11853 A9 2.00518 0.00010 0.00033 0.00004 0.00037 2.00554 A10 2.19748 0.00024 0.00047 0.00001 0.00049 2.19797 A11 2.09768 -0.00008 0.00000 -0.00006 -0.00006 2.09762 A12 1.98786 -0.00016 -0.00048 0.00005 -0.00043 1.98743 A13 2.24766 -0.00008 0.00001 0.00003 0.00004 2.24770 A14 1.90177 0.00011 0.00014 -0.00001 0.00013 1.90189 A15 2.13300 -0.00003 -0.00014 -0.00001 -0.00015 2.13285 A16 2.26454 -0.00006 0.00011 -0.00008 0.00003 2.26457 A17 1.89355 0.00005 0.00025 0.00005 0.00030 1.89385 A18 2.12508 0.00002 -0.00036 0.00003 -0.00033 2.12475 A19 2.04108 0.00002 -0.00027 -0.00005 -0.00032 2.04076 A20 2.03436 0.00002 -0.00091 -0.00005 -0.00096 2.03340 A21 1.79601 0.00000 -0.00040 -0.00005 -0.00045 1.79556 A22 1.88606 0.00002 0.00098 0.00013 0.00112 1.88718 A23 1.93311 -0.00001 -0.00053 -0.00008 -0.00062 1.93250 A24 1.95386 -0.00001 -0.00002 0.00000 -0.00002 1.95383 A25 1.95372 -0.00001 0.00010 0.00001 0.00011 1.95383 A26 1.93548 0.00000 -0.00012 -0.00001 -0.00013 1.93535 A27 1.79317 -0.00001 -0.00113 -0.00003 -0.00116 1.79201 A28 1.92724 -0.00002 -0.00208 -0.00041 -0.00249 1.92475 A29 1.89615 0.00001 0.00307 0.00035 0.00342 1.89957 A30 1.95422 0.00002 0.00041 0.00006 0.00048 1.95470 A31 1.95535 0.00001 0.00014 0.00005 0.00019 1.95554 A32 1.93242 -0.00001 -0.00041 -0.00002 -0.00043 1.93198 D1 3.12590 -0.00003 0.00011 0.00001 0.00012 3.12602 D2 0.00501 0.00000 0.00066 -0.00024 0.00042 0.00543 D3 0.02032 -0.00002 0.00023 -0.00013 0.00010 0.02042 D4 -3.10057 0.00001 0.00078 -0.00038 0.00041 -3.10017 D5 1.83661 -0.00003 0.00057 -0.00218 -0.00161 1.83500 D6 -1.34666 0.00000 0.00081 -0.00195 -0.00114 -1.34779 D7 -1.27192 -0.00002 0.00068 -0.00230 -0.00163 -1.27355 D8 1.82800 0.00001 0.00092 -0.00208 -0.00115 1.82685 D9 -0.03321 -0.00001 -0.00156 0.00070 -0.00086 -0.03407 D10 3.13470 -0.00004 -0.00186 0.00064 -0.00122 3.13348 D11 3.11562 0.00003 -0.00109 0.00071 -0.00038 3.11525 D12 0.00035 0.00000 -0.00139 0.00065 -0.00074 -0.00039 D13 -0.13199 -0.00003 0.00848 -0.00020 0.00829 -0.12370 D14 3.01527 -0.00002 0.00861 -0.00067 0.00795 3.02322 D15 3.01635 0.00000 0.00892 -0.00019 0.00873 3.02508 D16 -0.11958 0.00001 0.00905 -0.00066 0.00840 -0.11119 D17 0.89355 0.00000 0.00109 -0.00073 0.00036 0.89391 D18 -2.26761 -0.00003 0.00057 -0.00050 0.00008 -2.26753 D19 -2.27281 0.00002 0.00137 -0.00067 0.00070 -2.27211 D20 0.84921 0.00000 0.00086 -0.00044 0.00041 0.84963 D21 -3.13772 -0.00001 0.00056 -0.00014 0.00041 -3.13731 D22 -0.03452 0.00002 0.00079 0.00007 0.00086 -0.03366 D23 -3.13103 0.00001 -0.00135 0.00002 -0.00133 -3.13237 D24 0.01568 0.00002 -0.00123 -0.00041 -0.00164 0.01404 D25 2.77278 0.00000 0.01168 0.00153 0.01321 2.78599 D26 -1.44118 0.00000 0.01189 0.00157 0.01345 -1.42773 D27 0.68211 0.00001 0.01204 0.00159 0.01363 0.69574 D28 -2.88731 -0.00002 -0.04146 -0.00605 -0.04751 -2.93482 D29 -0.80045 -0.00001 -0.04259 -0.00619 -0.04877 -0.84922 D30 1.32193 -0.00002 -0.04242 -0.00625 -0.04866 1.27327 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.083516 0.001800 NO RMS Displacement 0.017003 0.001200 NO Predicted change in Energy=-3.681517D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364389 1.360476 -0.139656 2 6 0 0.666044 0.580494 -0.416599 3 6 0 0.103976 1.718319 0.007549 4 6 0 -1.274461 2.113534 -0.309243 5 1 0 -3.368767 1.723981 -0.384647 6 1 0 0.127744 -0.169405 -1.014498 7 1 0 0.667737 2.445855 0.611244 8 1 0 -1.364963 3.136334 -0.701455 9 6 0 -2.371217 -0.009691 0.426529 10 6 0 2.069617 0.257805 -0.089367 11 8 0 -2.727054 -0.373580 1.520266 12 8 0 -1.934614 -0.895377 -0.537104 13 8 0 2.913871 0.936073 0.450290 14 8 0 2.334731 -1.027469 -0.516518 15 6 0 -1.878822 -2.299412 -0.164012 16 1 0 -1.883621 -2.809732 -1.132775 17 1 0 -0.946332 -2.469539 0.383370 18 1 0 -2.745977 -2.572899 0.447146 19 6 0 3.674997 -1.529713 -0.268081 20 1 0 3.705293 -2.442431 -0.872006 21 1 0 4.421424 -0.797189 -0.593924 22 1 0 3.780874 -1.740551 0.800408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141431 0.000000 3 C 2.498509 1.338083 0.000000 4 C 1.335589 2.475337 1.468551 0.000000 5 H 1.095871 4.193839 3.494824 2.131562 0.000000 6 H 3.052313 1.099818 2.146777 2.770447 4.025819 7 H 3.306915 2.129797 1.100719 2.174826 4.219747 8 H 2.113798 3.276957 2.161304 1.099154 2.471910 9 C 1.482556 3.206889 3.047646 2.500464 2.158410 10 C 4.569335 1.476898 2.450763 3.830788 5.640291 11 O 2.427719 4.021793 3.831330 3.412165 2.905212 12 O 2.330567 2.992681 3.359152 3.088894 2.990163 13 O 5.328056 2.435294 2.950158 4.416495 6.386662 14 O 5.284509 2.319493 3.576348 4.789064 6.333858 15 C 3.692039 3.851494 4.483647 4.456505 4.296081 16 H 4.313706 4.302016 5.074853 5.028701 4.829070 17 H 4.117457 3.541526 4.333883 4.646713 4.903433 18 H 3.995171 4.725657 5.170110 4.969924 4.420739 19 C 6.696557 3.678157 4.835068 6.145900 7.759815 20 H 7.199964 4.310744 5.572697 6.772849 8.224284 21 H 7.135064 4.004040 5.032883 6.402848 8.190676 22 H 6.947255 4.070692 5.109989 6.453040 8.032728 6 7 8 9 10 6 H 0.000000 7 H 3.126375 0.000000 8 H 3.640615 2.516309 0.000000 9 C 2.889096 3.911402 3.490326 0.000000 10 C 2.192999 2.691410 4.522932 4.478695 0.000000 11 O 3.823165 4.505568 4.371594 1.206356 5.098786 12 O 2.237914 4.388025 4.075071 1.379728 4.190962 13 O 3.336194 2.711174 4.947330 5.369095 1.209976 14 O 2.419721 4.014311 5.573077 4.906236 1.380098 15 C 3.047386 5.440914 5.486368 2.415370 4.704796 16 H 3.321281 6.096903 5.984208 3.241822 5.111416 17 H 2.897980 5.178633 5.725199 2.843063 4.093633 18 H 4.021375 6.071925 5.985134 2.590541 5.611656 19 C 3.871767 5.061815 6.881933 6.272930 2.409233 20 H 4.240968 5.943242 7.540504 6.672960 3.252574 21 H 4.359665 5.104893 6.997602 6.913859 2.626516 22 H 4.371241 5.220480 7.247016 6.401866 2.777324 11 12 13 14 15 11 O 0.000000 12 O 2.265613 0.000000 13 O 5.888979 5.276074 0.000000 14 O 5.495246 4.271438 2.263983 0.000000 15 C 2.695388 1.453831 5.815121 4.415443 0.000000 16 H 3.699303 2.005538 6.289124 4.620686 1.094966 17 H 2.975995 2.074116 5.148188 3.695232 1.094581 18 H 2.447233 2.107401 6.659338 5.397277 1.095567 19 C 6.746932 5.651769 2.678708 1.452681 5.607868 20 H 7.167859 5.857823 3.713369 2.001732 5.630635 21 H 7.466591 6.357050 2.523351 2.100787 6.491117 22 H 6.688792 5.930436 2.835242 2.081853 5.768414 16 17 18 19 20 16 H 0.000000 17 H 1.814645 0.000000 18 H 1.815460 1.803739 0.000000 19 C 5.769262 4.760709 6.544364 0.000000 20 H 5.607038 4.818124 6.586051 1.094851 0.000000 21 H 6.640353 5.706546 7.457119 1.095408 1.815763 22 H 6.080038 4.801232 6.589188 1.094226 1.815301 21 22 21 H 0.000000 22 H 1.801222 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 2.441674 -1.194916 -0.336284 2 6 0 -0.654080 -0.662737 -0.377322 3 6 0 0.027503 -1.759928 -0.027919 4 6 0 1.407023 -2.031526 -0.451951 5 1 0 3.451945 -1.467723 -0.661647 6 1 0 -0.222855 0.143560 -0.988493 7 1 0 -0.430428 -2.546200 0.591483 8 1 0 1.551662 -3.033456 -0.880152 9 6 0 2.378159 0.156937 0.269052 10 6 0 -2.051953 -0.465733 0.056691 11 8 0 2.781212 0.522452 1.345733 12 8 0 1.802867 1.026448 -0.634629 13 8 0 -2.797332 -1.224655 0.633311 14 8 0 -2.450509 0.803081 -0.312001 15 6 0 1.660439 2.411530 -0.216435 16 1 0 1.554012 2.943856 -1.167358 17 1 0 0.759106 2.490310 0.399600 18 1 0 2.544344 2.741151 0.340637 19 6 0 -3.805687 1.186136 0.044433 20 1 0 -3.953339 2.107580 -0.528140 21 1 0 -4.511791 0.402296 -0.250407 22 1 0 -3.851032 1.361453 1.123571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4153149 0.5295255 0.4214497 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4468487348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000515 -0.000055 0.000176 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224976682285 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9943 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 -0.000088809 0.000133160 -0.000011843 2 6 0.000027327 -0.000009740 -0.000032913 3 6 0.000042943 0.000250513 0.000072242 4 6 0.000023577 -0.000346123 0.000073335 5 1 0.000021129 -0.000011970 0.000017932 6 1 -0.000013197 -0.000007919 -0.000015019 7 1 -0.000016277 -0.000055949 -0.000030341 8 1 0.000008670 0.000127913 -0.000035821 9 6 -0.000010915 -0.000033695 -0.000057063 10 6 -0.000075740 -0.000202850 -0.000064154 11 8 0.000018651 0.000025653 -0.000000245 12 8 -0.000000501 -0.000058846 0.000026431 13 8 0.000056436 0.000092650 0.000032768 14 8 -0.000010230 0.000109190 0.000023907 15 6 0.000011514 0.000035611 0.000007499 16 1 0.000001579 -0.000008091 -0.000006921 17 1 0.000000854 -0.000006217 -0.000005507 18 1 -0.000008636 -0.000001502 -0.000003887 19 6 0.000018347 -0.000039061 -0.000002257 20 1 -0.000000608 -0.000004735 0.000004806 21 1 -0.000008680 0.000003849 -0.000000747 22 1 0.000002566 0.000008160 0.000007798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346123 RMS 0.000071419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000158406 RMS 0.000037406 Search for a local minimum. Step number 13 out of a maximum of 93 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 5 6 7 8 9 10 11 12 13 DE= -2.08D-06 DEPred=-3.68D-08 R= 5.66D+01 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 7.6782D-01 2.6606D-01 Trust test= 5.66D+01 RLast= 8.87D-02 DXMaxT set to 4.57D-01 ITU= 1 1 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00193 0.00983 0.01150 0.01358 Eigenvalues --- 0.01883 0.01961 0.02054 0.02102 0.02157 Eigenvalues --- 0.02796 0.03117 0.03424 0.05055 0.05502 Eigenvalues --- 0.10267 0.10291 0.10872 0.10912 0.15481 Eigenvalues --- 0.15968 0.15999 0.16001 0.16002 0.16006 Eigenvalues --- 0.16022 0.16035 0.16054 0.16193 0.21869 Eigenvalues --- 0.22018 0.22725 0.24817 0.24908 0.24986 Eigenvalues --- 0.24999 0.25172 0.26622 0.31770 0.33822 Eigenvalues --- 0.33858 0.34110 0.34150 0.34242 0.34253 Eigenvalues --- 0.34268 0.34313 0.34347 0.34833 0.35047 Eigenvalues --- 0.37418 0.37912 0.38968 0.40732 0.49455 Eigenvalues --- 0.50320 0.58590 0.64385 1.01486 1.02393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.00975474D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14994 -1.64860 -0.73770 2.40236 -1.16600 Iteration 1 RMS(Cart)= 0.01277590 RMS(Int)= 0.00018896 Iteration 2 RMS(Cart)= 0.00019413 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52390 0.00000 -0.00011 0.00004 -0.00006 2.52383 R2 2.07090 -0.00003 -0.00013 -0.00002 -0.00015 2.07075 R3 2.80162 0.00003 0.00009 0.00000 0.00010 2.80172 R4 2.52861 0.00006 0.00008 0.00009 0.00017 2.52878 R5 2.07835 0.00002 0.00001 0.00003 0.00004 2.07839 R6 2.79093 -0.00001 -0.00012 0.00009 -0.00003 2.79090 R7 2.77516 -0.00002 -0.00009 0.00002 -0.00007 2.77509 R8 2.08006 -0.00006 -0.00032 0.00003 -0.00029 2.07976 R9 2.07710 0.00013 0.00051 0.00004 0.00055 2.07765 R10 2.27968 -0.00001 -0.00004 0.00001 -0.00003 2.27966 R11 2.60731 0.00001 0.00007 -0.00001 0.00006 2.60737 R12 2.28652 0.00011 0.00011 0.00002 0.00013 2.28665 R13 2.60801 -0.00008 -0.00012 -0.00005 -0.00018 2.60783 R14 2.74734 -0.00002 -0.00013 0.00004 -0.00010 2.74725 R15 2.74517 0.00002 0.00006 0.00004 0.00010 2.74527 R16 2.06919 0.00001 0.00007 0.00000 0.00007 2.06926 R17 2.06846 0.00000 -0.00002 0.00000 -0.00002 2.06844 R18 2.07032 0.00001 -0.00005 0.00000 -0.00005 2.07028 R19 2.06897 0.00000 0.00004 -0.00002 0.00002 2.06899 R20 2.07002 0.00000 -0.00026 -0.00001 -0.00027 2.06975 R21 2.06779 0.00001 0.00007 0.00003 0.00010 2.06789 A1 2.13237 0.00002 0.00025 0.00001 0.00026 2.13263 A2 2.18138 -0.00002 -0.00050 0.00005 -0.00045 2.18093 A3 1.96895 0.00000 0.00025 -0.00006 0.00020 1.96914 A4 2.14900 0.00000 -0.00002 -0.00002 -0.00004 2.14897 A5 2.11152 -0.00001 -0.00009 0.00003 -0.00006 2.11146 A6 2.02263 0.00001 0.00011 -0.00001 0.00010 2.02273 A7 2.15885 -0.00007 -0.00069 0.00008 -0.00061 2.15824 A8 2.11853 0.00002 0.00011 -0.00001 0.00009 2.11862 A9 2.00554 0.00006 0.00060 -0.00007 0.00053 2.00607 A10 2.19797 0.00016 0.00079 0.00010 0.00089 2.19886 A11 2.09762 -0.00006 -0.00020 -0.00008 -0.00028 2.09734 A12 1.98743 -0.00010 -0.00060 -0.00002 -0.00061 1.98682 A13 2.24770 -0.00006 -0.00010 -0.00007 -0.00017 2.24753 A14 1.90189 0.00008 0.00024 0.00005 0.00028 1.90218 A15 2.13285 -0.00002 -0.00011 0.00003 -0.00009 2.13277 A16 2.26457 -0.00006 -0.00022 -0.00007 -0.00029 2.26428 A17 1.89385 0.00004 0.00034 0.00005 0.00039 1.89424 A18 2.12475 0.00002 -0.00011 0.00001 -0.00010 2.12465 A19 2.04076 0.00001 -0.00021 0.00002 -0.00019 2.04057 A20 2.03340 0.00003 -0.00049 0.00006 -0.00043 2.03298 A21 1.79556 0.00000 -0.00026 -0.00003 -0.00029 1.79527 A22 1.88718 0.00001 0.00076 0.00004 0.00079 1.88797 A23 1.93250 0.00000 -0.00039 -0.00001 -0.00040 1.93210 A24 1.95383 -0.00001 -0.00006 -0.00001 -0.00006 1.95377 A25 1.95383 -0.00001 0.00002 0.00000 0.00002 1.95385 A26 1.93535 0.00000 -0.00006 0.00001 -0.00005 1.93530 A27 1.79201 0.00001 -0.00067 0.00007 -0.00060 1.79141 A28 1.92475 -0.00002 -0.00162 -0.00024 -0.00187 1.92288 A29 1.89957 0.00000 0.00208 0.00016 0.00224 1.90181 A30 1.95470 0.00001 0.00036 -0.00002 0.00034 1.95504 A31 1.95554 0.00000 0.00015 0.00002 0.00017 1.95571 A32 1.93198 0.00000 -0.00029 0.00002 -0.00028 1.93170 D1 3.12602 -0.00002 0.00019 -0.00027 -0.00009 3.12594 D2 0.00543 -0.00001 0.00025 -0.00015 0.00010 0.00553 D3 0.02042 -0.00002 -0.00003 -0.00007 -0.00010 0.02032 D4 -3.10017 0.00000 0.00003 0.00005 0.00008 -3.10008 D5 1.83500 -0.00002 -0.00286 0.00040 -0.00246 1.83254 D6 -1.34779 0.00000 -0.00225 0.00043 -0.00182 -1.34961 D7 -1.27355 -0.00001 -0.00306 0.00059 -0.00247 -1.27602 D8 1.82685 0.00001 -0.00245 0.00062 -0.00183 1.82502 D9 -0.03407 0.00000 -0.00041 0.00035 -0.00007 -0.03413 D10 3.13348 -0.00001 -0.00091 0.00040 -0.00051 3.13297 D11 3.11525 0.00002 0.00032 0.00003 0.00035 3.11559 D12 -0.00039 0.00001 -0.00018 0.00008 -0.00010 -0.00049 D13 -0.12370 -0.00002 0.00353 -0.00108 0.00245 -0.12125 D14 3.02322 -0.00003 0.00300 -0.00115 0.00185 3.02507 D15 3.02508 -0.00001 0.00421 -0.00138 0.00283 3.02791 D16 -0.11119 -0.00001 0.00368 -0.00145 0.00223 -0.10895 D17 0.89391 -0.00001 -0.00080 -0.00027 -0.00107 0.89284 D18 -2.26753 -0.00002 -0.00085 -0.00039 -0.00124 -2.26878 D19 -2.27211 0.00001 -0.00034 -0.00032 -0.00066 -2.27277 D20 0.84963 -0.00001 -0.00039 -0.00043 -0.00083 0.84880 D21 -3.13731 -0.00001 0.00010 0.00001 0.00012 -3.13719 D22 -0.03366 0.00001 0.00067 0.00004 0.00071 -0.03295 D23 -3.13237 0.00001 -0.00033 -0.00029 -0.00062 -3.13299 D24 0.01404 0.00001 -0.00081 -0.00035 -0.00117 0.01287 D25 2.78599 0.00000 0.00818 0.00095 0.00913 2.79512 D26 -1.42773 0.00000 0.00831 0.00094 0.00925 -1.41848 D27 0.69574 0.00001 0.00849 0.00097 0.00946 0.70520 D28 -2.93482 -0.00001 -0.03001 -0.00340 -0.03341 -2.96823 D29 -0.84922 0.00000 -0.03071 -0.00350 -0.03422 -0.88343 D30 1.27327 -0.00002 -0.03076 -0.00353 -0.03429 1.23897 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.060638 0.001800 NO RMS Displacement 0.012781 0.001200 NO Predicted change in Energy=-3.492593D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364160 1.360358 -0.138723 2 6 0 0.666323 0.580481 -0.414595 3 6 0 0.104592 1.718384 0.010077 4 6 0 -1.273910 2.113251 -0.306699 5 1 0 -3.368310 1.724241 -0.383739 6 1 0 0.127633 -0.169130 -1.012543 7 1 0 0.668391 2.445368 0.614117 8 1 0 -1.364180 3.136852 -0.697690 9 6 0 -2.371113 -0.010557 0.425781 10 6 0 2.069766 0.257248 -0.087415 11 8 0 -2.725267 -0.375310 1.519760 12 8 0 -1.936311 -0.895623 -0.539283 13 8 0 2.913343 0.934537 0.454679 14 8 0 2.335721 -1.026926 -0.517042 15 6 0 -1.881282 -2.299968 -0.167446 16 1 0 -1.877890 -2.808872 -1.137000 17 1 0 -0.953047 -2.470165 0.387077 18 1 0 -2.752994 -2.575143 0.436385 19 6 0 3.676510 -1.528252 -0.269273 20 1 0 3.695171 -2.458120 -0.846954 21 1 0 4.420859 -0.808307 -0.625960 22 1 0 3.796245 -1.708463 0.803403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141360 0.000000 3 C 2.499012 1.338175 0.000000 4 C 1.335556 2.474981 1.468514 0.000000 5 H 1.095792 4.193733 3.495164 2.131613 0.000000 6 H 3.051545 1.099839 2.146856 2.769802 4.025153 7 H 3.307625 2.129802 1.100563 2.175025 4.220272 8 H 2.113844 3.276907 2.161083 1.099447 2.471957 9 C 1.482606 3.206489 3.048140 2.500188 2.158529 10 C 4.569375 1.476881 2.450782 3.830535 5.640261 11 O 2.427655 4.019720 3.830248 3.411059 2.906016 12 O 2.330870 2.994684 3.361564 3.089691 2.989733 13 O 5.327803 2.435178 2.949774 4.416124 6.386371 14 O 5.284991 2.319729 3.576663 4.788987 6.334244 15 C 3.692152 3.853357 4.485796 4.456994 4.295613 16 H 4.314568 4.299140 5.073664 5.028070 4.830928 17 H 4.115898 3.545628 4.336436 4.646717 4.901091 18 H 3.996262 4.730101 5.175124 4.972012 4.419946 19 C 6.697074 3.678192 4.835005 6.145616 7.760237 20 H 7.197074 4.312070 5.574043 6.773557 8.221890 21 H 7.139818 4.008734 5.041713 6.408418 8.194121 22 H 6.946643 4.064381 5.099112 6.445486 8.032658 6 7 8 9 10 6 H 0.000000 7 H 3.126346 0.000000 8 H 3.640626 2.516015 0.000000 9 C 2.887499 3.912240 3.490313 0.000000 10 C 2.193066 2.691444 4.522891 4.478448 0.000000 11 O 3.820224 4.504812 4.370918 1.206342 5.096615 12 O 2.238667 4.390561 4.075939 1.379762 4.193083 13 O 3.336316 2.710690 4.947257 5.368380 1.210045 14 O 2.420121 4.014516 5.573056 4.906751 1.380005 15 C 3.048016 5.443334 5.487036 2.415213 4.707073 16 H 3.317507 6.095654 5.984023 3.242857 5.107515 17 H 2.901994 5.181030 5.725766 2.839381 4.098941 18 H 4.023220 6.078075 5.986804 2.592884 5.617456 19 C 3.872233 5.061503 6.881518 6.273773 2.408880 20 H 4.241960 5.944773 7.544736 6.664100 3.254545 21 H 4.357727 5.119102 7.002579 6.919064 2.636868 22 H 4.373319 5.203231 7.236045 6.407947 2.763748 11 12 13 14 15 11 O 0.000000 12 O 2.265576 0.000000 13 O 5.885917 5.277934 0.000000 14 O 5.494248 4.274107 2.263897 0.000000 15 C 2.695048 1.453780 5.817000 4.418819 0.000000 16 H 3.701168 2.005293 6.285099 4.616730 1.095003 17 H 2.968527 2.074641 5.152236 3.703561 1.094570 18 H 2.452292 2.107056 6.665250 5.403796 1.095543 19 C 6.746307 5.654810 2.678033 1.452732 5.612037 20 H 7.152724 5.852320 3.716938 2.001315 5.619927 21 H 7.473869 6.358360 2.545170 2.099395 6.492478 22 H 6.694817 5.943543 2.808304 2.083554 5.790227 16 17 18 19 20 16 H 0.000000 17 H 1.814626 0.000000 18 H 1.815483 1.803680 0.000000 19 C 5.765787 4.769779 6.552286 0.000000 20 H 5.591616 4.809252 6.575674 1.094860 0.000000 21 H 6.628549 5.715495 7.464211 1.095264 1.815859 22 H 6.096874 4.827969 6.616522 1.094279 1.815455 21 22 21 H 0.000000 22 H 1.800972 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 2.441198 -1.195616 -0.336776 2 6 0 -0.654272 -0.662146 -0.377005 3 6 0 0.026411 -1.760334 -0.028628 4 6 0 1.406004 -2.031482 -0.452579 5 1 0 3.451271 -1.468720 -0.662242 6 1 0 -0.222060 0.144720 -0.986764 7 1 0 -0.432152 -2.546893 0.589664 8 1 0 1.550285 -3.033613 -0.881180 9 6 0 2.377996 0.156058 0.269115 10 6 0 -2.052136 -0.464695 0.056775 11 8 0 2.779085 0.520325 1.346936 12 8 0 1.805156 1.026888 -0.634904 13 8 0 -2.797292 -1.223277 0.634275 14 8 0 -2.450924 0.803804 -0.312404 15 6 0 1.663825 2.411742 -0.215760 16 1 0 1.549897 2.943623 -1.166105 17 1 0 0.767035 2.490133 0.406900 18 1 0 2.551538 2.742298 0.334616 19 6 0 -3.806559 1.185921 0.043506 20 1 0 -3.941532 2.125744 -0.501685 21 1 0 -4.514058 0.416385 -0.283392 22 1 0 -3.863233 1.327701 1.127080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4151123 0.5293842 0.4213981 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4290376583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 0.000083 0.000186 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224977648085 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9943 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 -0.000012850 0.000027274 -0.000006177 2 6 0.000004521 0.000015628 0.000008916 3 6 -0.000006019 0.000006354 0.000015025 4 6 0.000016344 -0.000060838 0.000020729 5 1 0.000004986 -0.000001443 0.000007699 6 1 0.000006947 0.000012086 -0.000021947 7 1 0.000000910 -0.000003131 -0.000014600 8 1 -0.000003724 0.000022487 -0.000003496 9 6 0.000010459 -0.000019708 -0.000029754 10 6 -0.000012481 -0.000071200 -0.000010187 11 8 -0.000004791 0.000005677 0.000005294 12 8 -0.000004663 -0.000001073 0.000013910 13 8 0.000010627 0.000028954 -0.000008391 14 8 -0.000008954 0.000040598 0.000020234 15 6 0.000000168 0.000002106 0.000004037 16 1 -0.000000047 0.000000241 -0.000000725 17 1 0.000001947 0.000000525 -0.000000678 18 1 -0.000000711 0.000002439 -0.000002692 19 6 0.000000304 -0.000015346 -0.000000542 20 1 0.000000750 0.000005857 0.000004887 21 1 -0.000002978 0.000001925 -0.000007429 22 1 -0.000000743 0.000000588 0.000005886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071200 RMS 0.000016569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000040699 RMS 0.000010138 Search for a local minimum. Step number 14 out of a maximum of 93 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 5 6 7 8 9 10 11 12 13 14 DE= -9.66D-07 DEPred=-3.49D-07 R= 2.77D+00 Trust test= 2.77D+00 RLast= 6.15D-02 DXMaxT set to 4.57D-01 ITU= 0 1 1 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00184 0.00982 0.01014 0.01322 Eigenvalues --- 0.01924 0.01963 0.02062 0.02101 0.02243 Eigenvalues --- 0.02803 0.03159 0.03432 0.05068 0.05459 Eigenvalues --- 0.10262 0.10272 0.10871 0.10913 0.15476 Eigenvalues --- 0.15745 0.15985 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16033 0.16054 0.16123 0.18725 Eigenvalues --- 0.22012 0.22095 0.24590 0.24888 0.24927 Eigenvalues --- 0.24991 0.25014 0.25237 0.31376 0.33384 Eigenvalues --- 0.33821 0.33878 0.34114 0.34156 0.34247 Eigenvalues --- 0.34254 0.34283 0.34317 0.34374 0.34917 Eigenvalues --- 0.35055 0.37880 0.37911 0.39616 0.48840 Eigenvalues --- 0.49573 0.58143 0.64327 0.99744 1.02527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.65680786D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70926 -0.91107 -0.06005 0.67170 -0.40985 Iteration 1 RMS(Cart)= 0.00686071 RMS(Int)= 0.00005508 Iteration 2 RMS(Cart)= 0.00005656 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52383 -0.00001 -0.00004 0.00001 -0.00003 2.52380 R2 2.07075 -0.00001 -0.00009 0.00001 -0.00008 2.07066 R3 2.80172 0.00001 0.00004 0.00002 0.00005 2.80177 R4 2.52878 -0.00001 0.00009 -0.00009 0.00000 2.52879 R5 2.07839 0.00000 0.00002 -0.00002 0.00000 2.07839 R6 2.79090 -0.00001 0.00001 -0.00006 -0.00005 2.79085 R7 2.77509 -0.00001 -0.00004 -0.00004 -0.00008 2.77501 R8 2.07976 -0.00001 -0.00014 0.00002 -0.00012 2.07964 R9 2.07765 0.00002 0.00023 -0.00001 0.00022 2.07788 R10 2.27966 0.00000 0.00000 0.00000 0.00000 2.27965 R11 2.60737 -0.00001 0.00000 -0.00003 -0.00003 2.60735 R12 2.28665 0.00002 0.00007 -0.00001 0.00006 2.28671 R13 2.60783 -0.00004 -0.00011 -0.00005 -0.00016 2.60767 R14 2.74725 -0.00001 -0.00003 -0.00002 -0.00004 2.74720 R15 2.74527 0.00000 0.00005 -0.00003 0.00003 2.74529 R16 2.06926 0.00000 0.00003 -0.00001 0.00002 2.06928 R17 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R18 2.07028 0.00000 -0.00001 -0.00002 -0.00003 2.07024 R19 2.06899 -0.00001 0.00000 -0.00003 -0.00003 2.06896 R20 2.06975 0.00000 -0.00010 -0.00001 -0.00011 2.06964 R21 2.06789 0.00001 0.00005 0.00001 0.00007 2.06795 A1 2.13263 0.00000 0.00015 -0.00005 0.00010 2.13273 A2 2.18093 0.00000 -0.00026 0.00009 -0.00017 2.18076 A3 1.96914 0.00000 0.00011 -0.00004 0.00007 1.96921 A4 2.14897 0.00000 -0.00002 0.00002 0.00000 2.14897 A5 2.11146 0.00000 -0.00001 -0.00003 -0.00004 2.11142 A6 2.02273 0.00000 0.00003 0.00001 0.00004 2.02277 A7 2.15824 0.00000 -0.00024 0.00007 -0.00017 2.15807 A8 2.11862 0.00000 0.00005 -0.00005 0.00000 2.11862 A9 2.00607 0.00000 0.00020 -0.00002 0.00017 2.00624 A10 2.19886 0.00003 0.00034 0.00006 0.00040 2.19926 A11 2.09734 -0.00002 -0.00014 -0.00005 -0.00019 2.09715 A12 1.98682 -0.00001 -0.00020 -0.00001 -0.00022 1.98660 A13 2.24753 -0.00002 -0.00008 -0.00003 -0.00011 2.24742 A14 1.90218 0.00002 0.00011 0.00004 0.00014 1.90232 A15 2.13277 0.00000 -0.00001 -0.00001 -0.00002 2.13274 A16 2.26428 -0.00002 -0.00016 -0.00002 -0.00018 2.26410 A17 1.89424 0.00001 0.00017 -0.00001 0.00016 1.89440 A18 2.12465 0.00001 -0.00001 0.00003 0.00002 2.12467 A19 2.04057 0.00000 -0.00006 -0.00005 -0.00012 2.04045 A20 2.03298 0.00001 -0.00010 -0.00008 -0.00018 2.03280 A21 1.79527 0.00000 -0.00011 -0.00003 -0.00014 1.79513 A22 1.88797 0.00000 0.00029 0.00003 0.00032 1.88829 A23 1.93210 0.00000 -0.00014 -0.00007 -0.00021 1.93189 A24 1.95377 0.00000 -0.00003 0.00002 -0.00001 1.95376 A25 1.95385 0.00000 0.00000 0.00002 0.00002 1.95387 A26 1.93530 0.00000 -0.00001 0.00002 0.00000 1.93531 A27 1.79141 0.00000 -0.00015 -0.00009 -0.00025 1.79116 A28 1.92288 -0.00001 -0.00076 -0.00013 -0.00089 1.92200 A29 1.90181 0.00000 0.00081 0.00018 0.00099 1.90280 A30 1.95504 0.00000 0.00012 -0.00001 0.00011 1.95515 A31 1.95571 0.00000 0.00007 0.00001 0.00008 1.95580 A32 1.93170 0.00001 -0.00008 0.00003 -0.00005 1.93165 D1 3.12594 0.00000 -0.00012 0.00008 -0.00004 3.12589 D2 0.00553 0.00000 -0.00008 0.00009 0.00001 0.00554 D3 0.02032 0.00000 -0.00009 0.00014 0.00006 0.02038 D4 -3.10008 0.00000 -0.00004 0.00015 0.00011 -3.09997 D5 1.83254 0.00000 -0.00130 0.00038 -0.00092 1.83162 D6 -1.34961 0.00000 -0.00105 0.00033 -0.00071 -1.35032 D7 -1.27602 0.00000 -0.00127 0.00044 -0.00083 -1.27685 D8 1.82502 0.00000 -0.00101 0.00039 -0.00062 1.82440 D9 -0.03413 0.00000 0.00028 -0.00013 0.00016 -0.03398 D10 3.13297 0.00000 0.00017 0.00000 0.00017 3.13314 D11 3.11559 0.00000 0.00027 -0.00007 0.00020 3.11579 D12 -0.00049 0.00000 0.00016 0.00006 0.00022 -0.00027 D13 -0.12125 -0.00002 0.00008 -0.00165 -0.00157 -0.12282 D14 3.02507 -0.00002 -0.00032 -0.00154 -0.00186 3.02321 D15 3.02791 -0.00002 0.00006 -0.00159 -0.00153 3.02639 D16 -0.10895 -0.00002 -0.00033 -0.00149 -0.00182 -0.11077 D17 0.89284 0.00000 -0.00076 -0.00019 -0.00095 0.89189 D18 -2.26878 -0.00001 -0.00080 -0.00020 -0.00100 -2.26977 D19 -2.27277 0.00000 -0.00066 -0.00031 -0.00097 -2.27374 D20 0.84880 -0.00001 -0.00070 -0.00032 -0.00102 0.84778 D21 -3.13719 0.00000 0.00000 -0.00003 -0.00003 -3.13722 D22 -0.03295 0.00000 0.00024 -0.00008 0.00016 -0.03279 D23 -3.13299 0.00000 -0.00021 -0.00019 -0.00041 -3.13340 D24 0.01287 0.00000 -0.00057 -0.00010 -0.00067 0.01220 D25 2.79512 0.00000 0.00345 0.00053 0.00398 2.79910 D26 -1.41848 0.00000 0.00349 0.00056 0.00405 -1.41443 D27 0.70520 0.00000 0.00358 0.00056 0.00414 0.70934 D28 -2.96823 0.00000 -0.01279 -0.00237 -0.01516 -2.98339 D29 -0.88343 -0.00001 -0.01309 -0.00249 -0.01558 -0.89901 D30 1.23897 -0.00001 -0.01315 -0.00241 -0.01557 1.22341 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.031376 0.001800 NO RMS Displacement 0.006862 0.001200 NO Predicted change in Energy=-1.573229D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364057 1.360217 -0.137482 2 6 0 0.666365 0.580863 -0.414164 3 6 0 0.104856 1.718638 0.011154 4 6 0 -1.273856 2.113306 -0.304770 5 1 0 -3.368255 1.724266 -0.381854 6 1 0 0.127368 -0.168550 -1.012079 7 1 0 0.668983 2.445455 0.614971 8 1 0 -1.364417 3.137452 -0.694597 9 6 0 -2.370662 -0.011327 0.425572 10 6 0 2.069932 0.257545 -0.087720 11 8 0 -2.723777 -0.377065 1.519557 12 8 0 -1.936786 -0.895539 -0.540671 13 8 0 2.914041 0.935364 0.452950 14 8 0 2.335198 -1.027255 -0.515618 15 6 0 -1.881669 -2.300175 -0.170034 16 1 0 -1.874917 -2.808007 -1.140148 17 1 0 -0.955082 -2.470440 0.387216 18 1 0 -2.755103 -2.576507 0.430741 19 6 0 3.676289 -1.528149 -0.268522 20 1 0 3.688692 -2.466906 -0.831785 21 1 0 4.419403 -0.815445 -0.641767 22 1 0 3.803543 -1.691860 0.805967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141242 0.000000 3 C 2.499218 1.338178 0.000000 4 C 1.335540 2.474834 1.468474 0.000000 5 H 1.095748 4.193635 3.495281 2.131620 0.000000 6 H 3.051106 1.099837 2.146857 2.769581 4.024838 7 H 3.308059 2.129748 1.100498 2.175056 4.220553 8 H 2.113817 3.277021 2.160991 1.099565 2.471896 9 C 1.482635 3.206148 3.048395 2.500090 2.158568 10 C 4.569312 1.476854 2.450733 3.830388 5.640183 11 O 2.427618 4.018702 3.829937 3.410629 2.906254 12 O 2.331000 2.995357 3.362549 3.090028 2.989600 13 O 5.327986 2.435078 2.949615 4.415900 6.386432 14 O 5.284507 2.319772 3.576569 4.788826 6.333889 15 C 3.692184 3.853889 4.486643 4.457174 4.295455 16 H 4.314937 4.297628 5.073018 5.027767 4.831829 17 H 4.115149 3.547077 4.337427 4.646632 4.900045 18 H 3.996697 4.731733 5.177228 4.972868 4.419606 19 C 6.696687 3.678150 4.834768 6.145359 7.759939 20 H 7.194769 4.312512 5.574335 6.773696 8.220028 21 H 7.141648 4.010832 5.046107 6.411267 8.195444 22 H 6.945831 4.061512 5.093478 6.441506 8.032156 6 7 8 9 10 6 H 0.000000 7 H 3.126286 0.000000 8 H 3.640861 2.515659 0.000000 9 C 2.886471 3.912940 3.490289 0.000000 10 C 2.193069 2.691353 4.522932 4.478240 0.000000 11 O 3.818598 4.505077 4.370603 1.206341 5.095656 12 O 2.238631 4.391786 4.076312 1.379748 4.193871 13 O 3.336239 2.710520 4.946844 5.368898 1.210075 14 O 2.420406 4.014253 5.573507 4.905413 1.379919 15 C 3.047801 5.444544 5.487304 2.415095 4.707851 16 H 3.315460 6.095140 5.983946 3.243248 5.105589 17 H 2.903175 5.182228 5.725935 2.837706 4.100997 18 H 4.023509 6.080988 5.987464 2.593833 5.619752 19 C 3.872497 5.061026 6.881722 6.272809 2.408688 20 H 4.242402 5.945001 7.547288 6.657821 3.255250 21 H 4.356279 5.126257 7.005766 6.920318 2.641646 22 H 4.374932 5.194163 7.230613 6.410125 2.757583 11 12 13 14 15 11 O 0.000000 12 O 2.265549 0.000000 13 O 5.886010 5.279206 0.000000 14 O 5.491622 4.274088 2.263859 0.000000 15 C 2.694850 1.453757 5.818561 4.418339 0.000000 16 H 3.701901 2.005176 6.283701 4.613695 1.095016 17 H 2.965248 2.074857 5.154992 3.704570 1.094569 18 H 2.454393 2.106878 6.668803 5.404345 1.095526 19 C 6.744113 5.655163 2.677768 1.452747 5.612185 20 H 7.142549 5.848071 3.718342 2.001125 5.612008 21 H 7.475862 6.357497 2.555357 2.098734 6.490798 22 H 6.696552 5.949701 2.796093 2.084304 5.800368 16 17 18 19 20 16 H 0.000000 17 H 1.814631 0.000000 18 H 1.815492 1.803669 0.000000 19 C 5.763129 4.771531 6.553688 0.000000 20 H 5.582578 4.801106 6.567228 1.094844 0.000000 21 H 6.620962 5.716896 7.464928 1.095206 1.815866 22 H 6.105576 4.840047 6.628668 1.094313 1.815522 21 22 21 H 0.000000 22 H 1.800922 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 2.441004 -1.196097 -0.335902 2 6 0 -0.654265 -0.662222 -0.377041 3 6 0 0.025878 -1.760711 -0.028548 4 6 0 1.405701 -2.031813 -0.451640 5 1 0 3.451148 -1.469479 -0.660764 6 1 0 -0.221424 0.144700 -0.986276 7 1 0 -0.433341 -2.547351 0.589038 8 1 0 1.550169 -3.034288 -0.879676 9 6 0 2.377608 0.155882 0.269360 10 6 0 -2.052311 -0.464531 0.055954 11 8 0 2.777553 0.520309 1.347550 12 8 0 1.806034 1.026652 -0.635498 13 8 0 -2.798343 -1.223767 0.631522 14 8 0 -2.449935 0.804929 -0.310848 15 6 0 1.664846 2.411618 -0.216756 16 1 0 1.547893 2.942747 -1.167167 17 1 0 0.769828 2.490035 0.408445 18 1 0 2.553983 2.742981 0.330794 19 6 0 -3.805820 1.186787 0.044447 20 1 0 -3.933918 2.135951 -0.485990 21 1 0 -4.514035 0.425396 -0.299345 22 1 0 -3.868610 1.310853 1.129890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4148447 0.5294883 0.4214066 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4314442674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000130 0.000070 0.000104 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224977973763 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9943 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 0.000016974 -0.000025658 0.000006646 2 6 -0.000003249 -0.000001443 0.000001603 3 6 -0.000030003 -0.000046050 -0.000000586 4 6 0.000001134 0.000059532 -0.000009346 5 1 -0.000006869 0.000004004 0.000000699 6 1 0.000008652 0.000009897 -0.000019491 7 1 0.000007421 0.000017622 0.000003579 8 1 -0.000005070 -0.000017271 0.000008120 9 6 0.000007404 0.000003748 -0.000010913 10 6 0.000017081 0.000007490 0.000024968 11 8 -0.000011218 -0.000001893 0.000007458 12 8 -0.000000248 0.000017388 0.000000365 13 8 -0.000001555 -0.000000543 -0.000021969 14 8 -0.000003441 -0.000009268 0.000005533 15 6 -0.000002446 -0.000014730 -0.000001036 16 1 -0.000000120 0.000001053 0.000001904 17 1 0.000001689 0.000001419 0.000000878 18 1 0.000000975 -0.000000396 0.000000355 19 6 -0.000001405 -0.000002926 0.000004188 20 1 0.000002997 -0.000000023 0.000001398 21 1 0.000000118 -0.000000819 -0.000005172 22 1 0.000001181 -0.000001132 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059532 RMS 0.000013263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024091 RMS 0.000007949 Search for a local minimum. Step number 15 out of a maximum of 93 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 5 6 7 8 9 10 11 12 13 14 15 DE= -3.26D-07 DEPred=-1.57D-07 R= 2.07D+00 Trust test= 2.07D+00 RLast= 2.80D-02 DXMaxT set to 4.57D-01 ITU= 0 0 1 1 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00173 0.00400 0.00983 0.01319 Eigenvalues --- 0.01897 0.01960 0.02067 0.02103 0.02262 Eigenvalues --- 0.02806 0.03204 0.03605 0.05072 0.05440 Eigenvalues --- 0.10266 0.10277 0.10868 0.10913 0.15484 Eigenvalues --- 0.15935 0.15979 0.15999 0.16000 0.16004 Eigenvalues --- 0.16023 0.16025 0.16067 0.16222 0.21458 Eigenvalues --- 0.22020 0.22428 0.24471 0.24903 0.24925 Eigenvalues --- 0.24977 0.25097 0.25303 0.31418 0.33813 Eigenvalues --- 0.33870 0.34110 0.34114 0.34166 0.34248 Eigenvalues --- 0.34263 0.34273 0.34313 0.34446 0.34955 Eigenvalues --- 0.35929 0.37904 0.38294 0.39605 0.49326 Eigenvalues --- 0.49571 0.58309 0.64385 1.00035 1.02886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.80830352D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.87488 -1.93038 -0.48877 1.01703 -0.47277 Iteration 1 RMS(Cart)= 0.00926546 RMS(Int)= 0.00009160 Iteration 2 RMS(Cart)= 0.00009444 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52380 0.00000 0.00006 -0.00008 -0.00002 2.52379 R2 2.07066 0.00001 -0.00007 0.00003 -0.00004 2.07062 R3 2.80177 -0.00001 0.00010 -0.00010 0.00001 2.80178 R4 2.52879 0.00001 -0.00004 0.00009 0.00005 2.52884 R5 2.07839 0.00000 -0.00002 0.00002 0.00000 2.07840 R6 2.79085 0.00002 -0.00004 0.00013 0.00009 2.79094 R7 2.77501 0.00000 -0.00004 -0.00002 -0.00006 2.77495 R8 2.07964 0.00002 -0.00005 0.00005 0.00000 2.07964 R9 2.07788 -0.00002 0.00012 -0.00003 0.00009 2.07796 R10 2.27965 0.00001 0.00002 0.00000 0.00002 2.27967 R11 2.60735 0.00000 -0.00009 0.00004 -0.00004 2.60730 R12 2.28671 -0.00001 0.00004 -0.00001 0.00004 2.28675 R13 2.60767 0.00001 -0.00022 0.00011 -0.00011 2.60756 R14 2.74720 0.00001 -0.00002 0.00007 0.00005 2.74725 R15 2.74529 0.00000 0.00003 0.00004 0.00007 2.74536 R16 2.06928 0.00000 0.00001 0.00000 0.00001 2.06929 R17 2.06844 0.00000 0.00001 0.00000 0.00001 2.06845 R18 2.07024 0.00000 -0.00004 0.00001 -0.00003 2.07021 R19 2.06896 0.00000 -0.00008 0.00004 -0.00003 2.06892 R20 2.06964 0.00000 -0.00008 -0.00002 -0.00010 2.06954 R21 2.06795 0.00000 0.00009 -0.00002 0.00007 2.06803 A1 2.13273 -0.00001 0.00007 -0.00007 0.00000 2.13273 A2 2.18076 0.00001 -0.00008 0.00010 0.00002 2.18078 A3 1.96921 -0.00001 0.00001 -0.00004 -0.00003 1.96918 A4 2.14897 0.00000 0.00001 -0.00001 0.00001 2.14897 A5 2.11142 0.00000 -0.00003 0.00004 0.00001 2.11142 A6 2.02277 0.00000 0.00002 -0.00003 -0.00001 2.02276 A7 2.15807 0.00002 0.00007 0.00005 0.00012 2.15819 A8 2.11862 -0.00001 -0.00007 0.00000 -0.00008 2.11854 A9 2.00624 -0.00002 0.00000 -0.00005 -0.00005 2.00620 A10 2.19926 -0.00002 0.00027 -0.00003 0.00024 2.19951 A11 2.09715 0.00000 -0.00022 0.00002 -0.00020 2.09695 A12 1.98660 0.00002 -0.00005 0.00001 -0.00004 1.98656 A13 2.24742 0.00000 -0.00012 -0.00003 -0.00015 2.24727 A14 1.90232 0.00000 0.00011 0.00003 0.00014 1.90246 A15 2.13274 0.00000 0.00001 0.00000 0.00001 2.13275 A16 2.26410 0.00000 -0.00021 0.00004 -0.00016 2.26394 A17 1.89440 0.00000 0.00012 0.00002 0.00014 1.89454 A18 2.12467 0.00000 0.00009 -0.00006 0.00003 2.12470 A19 2.04045 0.00000 -0.00013 0.00007 -0.00006 2.04038 A20 2.03280 0.00000 -0.00010 -0.00001 -0.00011 2.03268 A21 1.79513 0.00000 -0.00014 0.00001 -0.00013 1.79501 A22 1.88829 0.00000 0.00024 0.00003 0.00027 1.88857 A23 1.93189 0.00000 -0.00021 0.00004 -0.00017 1.93172 A24 1.95376 0.00000 0.00003 -0.00003 -0.00001 1.95376 A25 1.95387 0.00000 0.00004 -0.00001 0.00003 1.95390 A26 1.93531 0.00000 0.00003 -0.00003 0.00000 1.93531 A27 1.79116 0.00000 -0.00015 -0.00003 -0.00017 1.79099 A28 1.92200 0.00000 -0.00088 -0.00006 -0.00094 1.92106 A29 1.90280 0.00000 0.00087 0.00016 0.00103 1.90383 A30 1.95515 0.00000 0.00002 0.00001 0.00003 1.95518 A31 1.95580 0.00000 0.00008 -0.00002 0.00005 1.95585 A32 1.93165 0.00000 0.00005 -0.00005 -0.00001 1.93164 D1 3.12589 0.00000 0.00008 -0.00011 -0.00003 3.12587 D2 0.00554 0.00000 -0.00010 0.00012 0.00001 0.00555 D3 0.02038 0.00000 0.00017 0.00002 0.00019 0.02057 D4 -3.09997 0.00000 -0.00001 0.00024 0.00023 -3.09974 D5 1.83162 0.00001 -0.00033 0.00038 0.00005 1.83166 D6 -1.35032 0.00000 -0.00033 0.00040 0.00007 -1.35025 D7 -1.27685 0.00001 -0.00025 0.00049 0.00024 -1.27661 D8 1.82440 0.00000 -0.00025 0.00051 0.00027 1.82466 D9 -0.03398 0.00000 0.00053 -0.00017 0.00036 -0.03362 D10 3.13314 0.00000 0.00079 -0.00027 0.00052 3.13366 D11 3.11579 0.00000 0.00028 -0.00002 0.00026 3.11605 D12 -0.00027 0.00000 0.00054 -0.00012 0.00042 0.00015 D13 -0.12282 -0.00002 -0.00440 -0.00161 -0.00601 -0.12883 D14 3.02321 -0.00002 -0.00478 -0.00146 -0.00625 3.01696 D15 3.02639 -0.00002 -0.00463 -0.00147 -0.00610 3.02028 D16 -0.11077 -0.00002 -0.00502 -0.00133 -0.00634 -0.11711 D17 0.89189 0.00000 -0.00151 0.00014 -0.00138 0.89052 D18 -2.26977 0.00000 -0.00134 -0.00007 -0.00142 -2.27119 D19 -2.27374 0.00000 -0.00176 0.00023 -0.00153 -2.27526 D20 0.84778 0.00000 -0.00159 0.00002 -0.00157 0.84621 D21 -3.13722 0.00000 -0.00010 -0.00003 -0.00013 -3.13735 D22 -0.03279 0.00000 -0.00010 -0.00001 -0.00011 -0.03291 D23 -3.13340 0.00000 -0.00064 0.00001 -0.00063 -3.13403 D24 0.01220 0.00000 -0.00099 0.00014 -0.00084 0.01136 D25 2.79910 0.00000 0.00356 0.00033 0.00389 2.80299 D26 -1.41443 0.00000 0.00363 0.00031 0.00394 -1.41049 D27 0.70934 0.00000 0.00369 0.00032 0.00401 0.71335 D28 -2.98339 0.00000 -0.01411 -0.00180 -0.01592 -2.99931 D29 -0.89901 0.00000 -0.01458 -0.00183 -0.01641 -0.91542 D30 1.22341 0.00000 -0.01451 -0.00183 -0.01635 1.20706 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.040556 0.001800 NO RMS Displacement 0.009270 0.001200 NO Predicted change in Energy=-9.764910D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364121 1.360054 -0.134892 2 6 0 0.666239 0.581897 -0.414628 3 6 0 0.104894 1.719233 0.012169 4 6 0 -1.274298 2.113797 -0.301623 5 1 0 -3.368625 1.724296 -0.377615 6 1 0 0.126820 -0.167154 -1.012623 7 1 0 0.669672 2.445856 0.615608 8 1 0 -1.365735 3.138732 -0.689298 9 6 0 -2.369884 -0.012542 0.425611 10 6 0 2.070277 0.258652 -0.089923 11 8 0 -2.722131 -0.380265 1.519221 12 8 0 -1.936429 -0.894942 -0.542443 13 8 0 2.916291 0.938370 0.445402 14 8 0 2.333211 -1.028576 -0.511736 15 6 0 -1.880531 -2.300186 -0.174131 16 1 0 -1.870196 -2.806162 -1.145188 17 1 0 -0.955479 -2.470480 0.385667 18 1 0 -2.755501 -2.578604 0.423407 19 6 0 3.674695 -1.529130 -0.265885 20 1 0 3.679022 -2.478979 -0.810324 21 1 0 4.416205 -0.826318 -0.660322 22 1 0 3.811689 -1.671667 0.810463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141156 0.000000 3 C 2.499334 1.338206 0.000000 4 C 1.335531 2.474908 1.468440 0.000000 5 H 1.095727 4.193635 3.495325 2.131594 0.000000 6 H 3.050829 1.099840 2.146889 2.769727 4.024792 7 H 3.308492 2.129728 1.100498 2.174993 4.220781 8 H 2.113726 3.277463 2.160968 1.099611 2.471709 9 C 1.482638 3.205839 3.048689 2.500099 2.158533 10 C 4.569353 1.476903 2.450805 3.830478 5.640260 11 O 2.427544 4.018281 3.830296 3.410578 2.906049 12 O 2.331100 2.995209 3.362812 3.090134 2.989777 13 O 5.328912 2.435048 2.949812 4.415961 6.387113 14 O 5.283227 2.319882 3.576357 4.788818 6.333027 15 C 3.692256 3.853606 4.486908 4.457244 4.295613 16 H 4.315323 4.294900 5.071455 5.027195 4.833168 17 H 4.114394 3.547879 4.337923 4.646462 4.899186 18 H 3.997237 4.732798 5.179032 4.973757 4.419560 19 C 6.695658 3.678229 4.834527 6.145301 7.759229 20 H 7.191241 4.313050 5.574573 6.774049 8.217304 21 H 7.143467 4.013189 5.051681 6.415198 8.196899 22 H 6.944469 4.058726 5.086826 6.436904 8.031252 6 7 8 9 10 6 H 0.000000 7 H 3.126283 0.000000 8 H 3.641585 2.515102 0.000000 9 C 2.885472 3.913914 3.490253 0.000000 10 C 2.193106 2.691343 4.523305 4.478208 0.000000 11 O 3.817351 4.506418 4.370436 1.206350 5.095560 12 O 2.237798 4.392469 4.076492 1.379725 4.193954 13 O 3.336041 2.710863 4.946199 5.371058 1.210095 14 O 2.420971 4.013720 5.574961 4.902045 1.379861 15 C 3.046696 5.445378 5.487463 2.415051 4.707826 16 H 3.312101 6.093852 5.983651 3.243672 5.102353 17 H 2.903773 5.183083 5.726004 2.836123 4.102383 18 H 4.023064 6.083909 5.988113 2.594875 5.621535 19 C 3.872986 5.060406 6.882888 6.270179 2.408586 20 H 4.243065 5.945037 7.551350 6.648316 3.256019 21 H 4.354015 5.135332 7.010941 6.920440 2.646866 22 H 4.377838 5.183072 7.224606 6.411914 2.751244 11 12 13 14 15 11 O 0.000000 12 O 2.265542 0.000000 13 O 5.889286 5.280697 0.000000 14 O 5.486491 4.271842 2.263840 0.000000 15 C 2.694778 1.453784 5.820787 4.414362 0.000000 16 H 3.702681 2.005105 6.281875 4.607571 1.095020 17 H 2.962263 2.075083 5.158917 3.701338 1.094575 18 H 2.456546 2.106766 6.673740 5.401118 1.095509 19 C 6.739872 5.653618 2.677622 1.452782 5.609232 20 H 7.127842 5.840738 3.719795 2.001007 5.598690 21 H 7.476979 6.354099 2.566417 2.098059 6.485180 22 H 6.697825 5.956049 2.783397 2.085107 5.810837 16 17 18 19 20 16 H 0.000000 17 H 1.814637 0.000000 18 H 1.815499 1.803661 0.000000 19 C 5.757587 4.769609 6.551637 0.000000 20 H 5.568933 4.786341 6.552488 1.094827 0.000000 21 H 6.608610 5.714224 7.461792 1.095154 1.815827 22 H 6.115184 4.852262 6.640808 1.094353 1.815572 21 22 21 H 0.000000 22 H 1.800906 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 2.441104 -1.196626 -0.333314 2 6 0 -0.654071 -0.662956 -0.377450 3 6 0 0.025657 -1.761350 -0.027742 4 6 0 1.406032 -2.032649 -0.448788 5 1 0 3.451613 -1.470422 -0.656616 6 1 0 -0.220546 0.143682 -0.986579 7 1 0 -0.434487 -2.547876 0.589300 8 1 0 1.551306 -3.035821 -0.875034 9 6 0 2.376982 0.156254 0.269861 10 6 0 -2.052655 -0.465046 0.053872 11 8 0 2.775965 0.522192 1.347907 12 8 0 1.806108 1.025711 -0.636665 13 8 0 -2.801038 -1.226128 0.623963 14 8 0 -2.447348 0.807074 -0.306608 15 6 0 1.664319 2.411209 -0.219794 16 1 0 1.544055 2.940511 -1.170818 17 1 0 0.771019 2.489800 0.407848 18 1 0 2.554670 2.744460 0.324594 19 6 0 -3.803583 1.188888 0.047543 20 1 0 -3.922911 2.149441 -0.464067 21 1 0 -4.512724 0.438350 -0.317386 22 1 0 -3.874209 1.290734 1.134855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4143716 0.5298054 0.4214315 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4433704648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000093 0.000079 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224978360029 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9943 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 0.000023226 -0.000053407 0.000017930 2 6 0.000001777 0.000013905 0.000004166 3 6 -0.000001650 -0.000079737 -0.000013257 4 6 -0.000000085 0.000101886 -0.000033644 5 1 -0.000016540 0.000007992 -0.000005096 6 1 0.000006900 0.000005038 -0.000002702 7 1 0.000005174 0.000011856 0.000013265 8 1 0.000002024 -0.000029631 0.000008943 9 6 -0.000004743 0.000009662 0.000012245 10 6 0.000012568 0.000078573 0.000042857 11 8 -0.000006054 -0.000007969 -0.000001127 12 8 0.000005507 0.000001038 -0.000004733 13 8 -0.000019068 -0.000031681 -0.000029911 14 8 0.000005278 -0.000046924 -0.000012409 15 6 -0.000005046 -0.000005463 -0.000003969 16 1 -0.000000779 0.000003927 0.000002817 17 1 0.000000430 0.000003437 0.000000372 18 1 0.000002935 0.000002807 0.000001124 19 6 -0.000008890 0.000021516 0.000009456 20 1 -0.000003268 -0.000004379 -0.000002115 21 1 -0.000001786 -0.000002377 0.000001559 22 1 0.000002094 -0.000000070 -0.000005769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101886 RMS 0.000023932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000044358 RMS 0.000012418 Search for a local minimum. Step number 16 out of a maximum of 93 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 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.86D-07 DEPred=-9.76D-08 R= 3.96D+00 Trust test= 3.96D+00 RLast= 3.17D-02 DXMaxT set to 4.57D-01 ITU= 0 0 0 1 1 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00151 0.00213 0.00985 0.01344 Eigenvalues --- 0.01812 0.01958 0.02063 0.02106 0.02183 Eigenvalues --- 0.02809 0.03222 0.03689 0.05058 0.05427 Eigenvalues --- 0.10268 0.10274 0.10868 0.10913 0.15483 Eigenvalues --- 0.15963 0.15980 0.15999 0.16003 0.16011 Eigenvalues --- 0.16025 0.16036 0.16072 0.16183 0.21903 Eigenvalues --- 0.22027 0.22228 0.24807 0.24888 0.24971 Eigenvalues --- 0.25064 0.25297 0.25683 0.31595 0.33813 Eigenvalues --- 0.33939 0.34095 0.34132 0.34155 0.34247 Eigenvalues --- 0.34254 0.34288 0.34349 0.34552 0.35397 Eigenvalues --- 0.36262 0.38028 0.38083 0.39777 0.49564 Eigenvalues --- 0.50093 0.58824 0.64306 1.00932 1.02897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.13702413D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55726 -0.26279 -0.79241 0.64538 -0.14744 Iteration 1 RMS(Cart)= 0.00392339 RMS(Int)= 0.00001298 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52379 0.00002 -0.00001 0.00008 0.00007 2.52386 R2 2.07062 0.00002 0.00002 0.00006 0.00008 2.07070 R3 2.80178 0.00000 -0.00003 0.00002 -0.00001 2.80177 R4 2.52884 -0.00003 -0.00005 -0.00001 -0.00006 2.52878 R5 2.07840 -0.00001 -0.00002 0.00000 -0.00001 2.07838 R6 2.79094 -0.00001 0.00004 -0.00005 -0.00002 2.79093 R7 2.77495 0.00001 -0.00004 0.00005 0.00002 2.77497 R8 2.07964 0.00002 0.00009 0.00000 0.00009 2.07973 R9 2.07796 -0.00003 -0.00012 0.00001 -0.00011 2.07785 R10 2.27967 0.00000 0.00001 0.00000 0.00001 2.27968 R11 2.60730 0.00000 -0.00004 0.00002 -0.00002 2.60728 R12 2.28675 -0.00004 -0.00002 -0.00003 -0.00005 2.28670 R13 2.60756 0.00003 -0.00001 0.00006 0.00005 2.60761 R14 2.74725 0.00000 0.00005 -0.00004 0.00001 2.74727 R15 2.74536 -0.00002 0.00000 -0.00003 -0.00003 2.74533 R16 2.06929 0.00000 -0.00002 0.00000 -0.00002 2.06927 R17 2.06845 0.00000 0.00001 0.00000 0.00001 2.06845 R18 2.07021 0.00000 -0.00002 0.00000 -0.00002 2.07019 R19 2.06892 0.00000 -0.00003 0.00003 0.00001 2.06893 R20 2.06954 0.00000 -0.00001 -0.00002 -0.00003 2.06951 R21 2.06803 -0.00001 0.00002 -0.00002 0.00000 2.06803 A1 2.13273 -0.00001 -0.00009 -0.00002 -0.00011 2.13262 A2 2.18078 0.00001 0.00016 0.00004 0.00020 2.18098 A3 1.96918 -0.00001 -0.00008 -0.00002 -0.00010 1.96908 A4 2.14897 0.00000 0.00002 0.00001 0.00003 2.14900 A5 2.11142 0.00000 0.00001 0.00001 0.00002 2.11144 A6 2.02276 0.00000 -0.00003 -0.00002 -0.00005 2.02272 A7 2.15819 0.00001 0.00026 -0.00005 0.00021 2.15840 A8 2.11854 0.00000 -0.00008 0.00001 -0.00007 2.11847 A9 2.00620 -0.00001 -0.00018 0.00004 -0.00014 2.00606 A10 2.19951 -0.00004 -0.00012 -0.00005 -0.00016 2.19934 A11 2.09695 0.00002 -0.00004 0.00007 0.00004 2.09699 A12 1.98656 0.00002 0.00015 -0.00003 0.00013 1.98668 A13 2.24727 0.00001 -0.00002 0.00001 -0.00001 2.24726 A14 1.90246 -0.00001 0.00000 0.00002 0.00002 1.90247 A15 2.13275 0.00000 0.00002 -0.00003 -0.00001 2.13274 A16 2.26394 0.00002 0.00000 0.00007 0.00008 2.26402 A17 1.89454 -0.00002 -0.00002 -0.00004 -0.00006 1.89447 A18 2.12470 -0.00001 0.00002 -0.00003 -0.00001 2.12469 A19 2.04038 -0.00001 -0.00002 -0.00002 -0.00004 2.04034 A20 2.03268 -0.00002 -0.00004 -0.00008 -0.00012 2.03257 A21 1.79501 0.00000 -0.00003 -0.00001 -0.00004 1.79497 A22 1.88857 -0.00001 0.00002 -0.00002 0.00000 1.88857 A23 1.93172 0.00000 -0.00005 -0.00001 -0.00006 1.93166 A24 1.95376 0.00000 0.00002 0.00001 0.00003 1.95379 A25 1.95390 0.00000 0.00003 0.00002 0.00005 1.95395 A26 1.93531 0.00000 0.00001 0.00000 0.00001 1.93532 A27 1.79099 -0.00001 -0.00004 -0.00003 -0.00007 1.79092 A28 1.92106 0.00000 -0.00022 -0.00002 -0.00024 1.92082 A29 1.90383 0.00001 0.00025 0.00004 0.00030 1.90413 A30 1.95518 0.00000 -0.00005 0.00004 -0.00001 1.95517 A31 1.95585 0.00000 0.00000 0.00000 0.00000 1.95585 A32 1.93164 0.00000 0.00006 -0.00004 0.00001 1.93166 D1 3.12587 0.00000 0.00003 -0.00001 0.00003 3.12589 D2 0.00555 0.00000 0.00003 0.00001 0.00004 0.00559 D3 0.02057 0.00000 0.00019 -0.00013 0.00006 0.02063 D4 -3.09974 0.00000 0.00018 -0.00011 0.00007 -3.09967 D5 1.83166 0.00001 0.00074 0.00016 0.00090 1.83256 D6 -1.35025 0.00000 0.00057 0.00019 0.00076 -1.34949 D7 -1.27661 0.00000 0.00088 0.00005 0.00093 -1.27568 D8 1.82466 0.00000 0.00071 0.00008 0.00079 1.82545 D9 -0.03362 0.00000 0.00015 -0.00010 0.00005 -0.03357 D10 3.13366 0.00000 0.00042 -0.00027 0.00015 3.13381 D11 3.11605 0.00000 -0.00003 0.00006 0.00003 3.11609 D12 0.00015 0.00000 0.00024 -0.00011 0.00013 0.00028 D13 -0.12883 -0.00001 -0.00381 -0.00069 -0.00449 -0.13332 D14 3.01696 -0.00001 -0.00378 -0.00071 -0.00448 3.01248 D15 3.02028 -0.00001 -0.00397 -0.00054 -0.00451 3.01577 D16 -0.11711 -0.00001 -0.00394 -0.00056 -0.00450 -0.12162 D17 0.89052 0.00000 -0.00046 0.00022 -0.00024 0.89028 D18 -2.27119 0.00000 -0.00045 0.00020 -0.00025 -2.27144 D19 -2.27526 0.00000 -0.00071 0.00038 -0.00033 -2.27559 D20 0.84621 0.00000 -0.00070 0.00036 -0.00034 0.84588 D21 -3.13735 0.00000 -0.00008 -0.00004 -0.00012 -3.13747 D22 -0.03291 0.00000 -0.00024 -0.00001 -0.00025 -0.03316 D23 -3.13403 0.00000 -0.00036 0.00009 -0.00027 -3.13429 D24 0.01136 0.00000 -0.00033 0.00007 -0.00026 0.01110 D25 2.80299 0.00000 0.00074 -0.00014 0.00060 2.80359 D26 -1.41049 0.00000 0.00076 -0.00014 0.00062 -1.40987 D27 0.71335 0.00000 0.00075 -0.00015 0.00060 0.71395 D28 -2.99931 0.00000 -0.00370 -0.00050 -0.00420 -3.00351 D29 -0.91542 0.00000 -0.00388 -0.00047 -0.00435 -0.91977 D30 1.20706 0.00000 -0.00379 -0.00050 -0.00429 1.20276 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.016807 0.001800 NO RMS Displacement 0.003924 0.001200 NO Predicted change in Energy=-5.804723D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364197 1.359973 -0.133441 2 6 0 0.666148 0.582618 -0.415448 3 6 0 0.104776 1.719489 0.012444 4 6 0 -1.274657 2.114199 -0.300148 5 1 0 -3.368947 1.724282 -0.375225 6 1 0 0.126624 -0.166137 -1.013706 7 1 0 0.669826 2.445855 0.616029 8 1 0 -1.366578 3.139440 -0.686733 9 6 0 -2.369527 -0.013148 0.425758 10 6 0 2.070421 0.259452 -0.091725 11 8 0 -2.721943 -0.382050 1.518924 12 8 0 -1.935579 -0.894475 -0.543039 13 8 0 2.917807 0.940331 0.439879 14 8 0 2.331659 -1.029497 -0.509406 15 6 0 -1.879087 -2.300013 -0.175918 16 1 0 -1.867790 -2.805091 -1.147420 17 1 0 -0.954319 -2.470238 0.384378 18 1 0 -2.754307 -2.579415 0.420776 19 6 0 3.673238 -1.530007 -0.264089 20 1 0 3.674490 -2.483902 -0.801430 21 1 0 4.414212 -0.831105 -0.666353 22 1 0 3.813817 -1.664679 0.812810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141146 0.000000 3 C 2.499272 1.338173 0.000000 4 C 1.335570 2.475027 1.468449 0.000000 5 H 1.095766 4.193686 3.495291 2.131601 0.000000 6 H 3.050913 1.099833 2.146869 2.769962 4.024968 7 H 3.308495 2.129698 1.100547 2.174945 4.220775 8 H 2.113735 3.277638 2.161016 1.099553 2.471677 9 C 1.482631 3.205914 3.048775 2.500257 2.158490 10 C 4.569324 1.476894 2.450780 3.830545 5.640286 11 O 2.427537 4.018897 3.830964 3.411000 2.905693 12 O 2.331098 2.994506 3.362205 3.089974 2.990083 13 O 5.329575 2.435060 2.950074 4.416148 6.387664 14 O 5.282232 2.319843 3.576068 4.788750 6.332315 15 C 3.692240 3.852941 4.486378 4.457133 4.295854 16 H 4.315360 4.293390 5.070318 5.026837 4.833733 17 H 4.114172 3.547614 4.337491 4.646316 4.899125 18 H 3.997264 4.732571 5.178963 4.973842 4.419639 19 C 6.694750 3.678137 4.834214 6.145178 7.758552 20 H 7.189390 4.313079 5.574384 6.774059 8.215868 21 H 7.143644 4.013671 5.053468 6.416553 8.197093 22 H 6.943470 4.057929 5.084306 6.435150 8.030479 6 7 8 9 10 6 H 0.000000 7 H 3.126277 0.000000 8 H 3.641896 2.514993 0.000000 9 C 2.885521 3.914149 3.490322 0.000000 10 C 2.193062 2.691272 4.523420 4.478307 0.000000 11 O 3.817743 4.507368 4.370678 1.206357 5.096319 12 O 2.237116 4.391968 4.076381 1.379716 4.193241 13 O 3.335848 2.711282 4.945836 5.372637 1.210068 14 O 2.421133 4.013274 5.575701 4.899862 1.379888 15 C 3.046012 5.444943 5.487371 2.415015 4.707076 16 H 3.310535 6.092757 5.983385 3.243697 5.100531 17 H 2.903783 5.182614 5.725882 2.835810 4.102064 18 H 4.022612 6.084090 5.988127 2.594958 5.621372 19 C 3.873053 5.059899 6.883467 6.268314 2.408505 20 H 4.243165 5.944721 7.552980 6.643851 3.256180 21 H 4.352728 5.138424 7.013072 6.919601 2.648182 22 H 4.379176 5.178793 7.222512 6.411794 2.749526 11 12 13 14 15 11 O 0.000000 12 O 2.265532 0.000000 13 O 5.892352 5.280910 0.000000 14 O 5.483812 4.269506 2.263832 0.000000 15 C 2.694713 1.453790 5.821446 4.410873 0.000000 16 H 3.702714 2.005075 6.280896 4.603821 1.095010 17 H 2.961793 2.075091 5.160274 3.697598 1.094579 18 H 2.456703 2.106721 6.675467 5.397641 1.095499 19 C 6.737602 5.651597 2.677465 1.452765 5.606157 20 H 7.121529 5.836602 3.720053 2.000942 5.591717 21 H 7.476750 6.351305 2.569235 2.097861 6.481036 22 H 6.697753 5.957105 2.779926 2.085307 5.812950 16 17 18 19 20 16 H 0.000000 17 H 1.814651 0.000000 18 H 1.815510 1.803663 0.000000 19 C 5.754052 4.766427 6.548560 0.000000 20 H 5.562351 4.778305 6.544642 1.094830 0.000000 21 H 6.602393 5.710684 7.458291 1.095136 1.815811 22 H 6.117492 4.854648 6.643093 1.094354 1.815575 21 22 21 H 0.000000 22 H 1.800901 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 2.441246 -1.196793 -0.331618 2 6 0 -0.653977 -0.663640 -0.377856 3 6 0 0.025770 -1.761590 -0.026920 4 6 0 1.406424 -2.033217 -0.446869 5 1 0 3.452023 -1.470788 -0.654047 6 1 0 -0.220339 0.142586 -0.987437 7 1 0 -0.434657 -2.547748 0.590466 8 1 0 1.552171 -3.036765 -0.871917 9 6 0 2.376712 0.156715 0.270084 10 6 0 -2.052805 -0.465626 0.052593 11 8 0 2.775860 0.524004 1.347617 12 8 0 1.805363 1.024974 -0.637277 13 8 0 -2.802732 -1.227729 0.619226 14 8 0 -2.445593 0.808206 -0.304005 15 6 0 1.663013 2.410827 -0.221761 16 1 0 1.541786 2.939017 -1.173269 17 1 0 0.770099 2.489530 0.406421 18 1 0 2.553548 2.745127 0.321664 19 6 0 -3.801897 1.190142 0.049676 20 1 0 -3.917960 2.154712 -0.455089 21 1 0 -4.511466 0.443743 -0.322779 22 1 0 -3.875314 1.284028 1.137520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4142048 0.5300392 0.4214662 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4574404316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000026 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224978483246 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9943 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 0.000026855 -0.000011100 0.000007859 2 6 0.000000244 0.000000077 -0.000008782 3 6 0.000001625 -0.000005927 0.000008827 4 6 -0.000023575 0.000012938 -0.000016181 5 1 -0.000003481 0.000003757 -0.000000432 6 1 -0.000001729 -0.000002732 0.000000784 7 1 -0.000004025 -0.000002208 0.000005929 8 1 0.000003884 -0.000011200 0.000000817 9 6 -0.000007682 0.000019603 0.000009349 10 6 -0.000001435 0.000050356 0.000020805 11 8 0.000000673 -0.000002551 -0.000003927 12 8 0.000008224 -0.000002738 -0.000004444 13 8 -0.000003143 -0.000015388 -0.000009663 14 8 0.000005531 -0.000031830 -0.000011329 15 6 -0.000002973 0.000000170 -0.000004243 16 1 -0.000000737 -0.000001141 0.000000824 17 1 0.000001264 -0.000000062 -0.000000599 18 1 0.000000341 -0.000002087 0.000002449 19 6 -0.000002690 0.000008391 0.000002414 20 1 -0.000001034 -0.000005235 -0.000001106 21 1 0.000000382 -0.000001320 0.000003307 22 1 0.000003479 0.000000229 -0.000002658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050356 RMS 0.000010757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000031714 RMS 0.000006256 Search for a local minimum. Step number 17 out of a maximum of 93 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 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.23D-07 DEPred=-5.80D-08 R= 2.12D+00 Trust test= 2.12D+00 RLast= 1.19D-02 DXMaxT set to 4.57D-01 ITU= 0 0 0 0 1 1 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00147 0.00187 0.00989 0.01354 Eigenvalues --- 0.01762 0.01956 0.02055 0.02110 0.02138 Eigenvalues --- 0.02816 0.03244 0.03652 0.05035 0.05405 Eigenvalues --- 0.10256 0.10269 0.10871 0.10914 0.15482 Eigenvalues --- 0.15833 0.15979 0.15987 0.15999 0.16004 Eigenvalues --- 0.16012 0.16060 0.16079 0.16142 0.19166 Eigenvalues --- 0.22034 0.22114 0.24644 0.24835 0.24940 Eigenvalues --- 0.24990 0.25140 0.25365 0.31469 0.33273 Eigenvalues --- 0.33869 0.33951 0.34116 0.34156 0.34247 Eigenvalues --- 0.34256 0.34280 0.34322 0.34399 0.34984 Eigenvalues --- 0.35481 0.37904 0.38149 0.39546 0.49152 Eigenvalues --- 0.49823 0.59223 0.64767 0.99771 1.02643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.58030011D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27800 -0.23342 -0.35457 0.37795 -0.06796 Iteration 1 RMS(Cart)= 0.00057272 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52386 -0.00002 0.00002 -0.00005 -0.00003 2.52383 R2 2.07070 0.00000 0.00003 0.00000 0.00003 2.07073 R3 2.80177 -0.00001 -0.00001 -0.00003 -0.00004 2.80172 R4 2.52878 0.00000 0.00000 -0.00001 -0.00002 2.52876 R5 2.07838 0.00000 0.00000 0.00001 0.00001 2.07839 R6 2.79093 0.00000 0.00001 -0.00002 0.00000 2.79092 R7 2.77497 0.00000 0.00002 -0.00002 0.00000 2.77497 R8 2.07973 0.00000 0.00004 -0.00003 0.00002 2.07975 R9 2.07785 -0.00001 -0.00006 -0.00001 -0.00006 2.07779 R10 2.27968 0.00000 0.00000 0.00000 0.00000 2.27968 R11 2.60728 0.00001 0.00001 0.00001 0.00002 2.60730 R12 2.28670 -0.00002 -0.00002 -0.00001 -0.00003 2.28667 R13 2.60761 0.00003 0.00005 0.00004 0.00009 2.60770 R14 2.74727 0.00000 0.00001 0.00000 0.00001 2.74728 R15 2.74533 0.00000 -0.00001 0.00000 -0.00001 2.74532 R16 2.06927 0.00000 -0.00001 0.00000 -0.00001 2.06926 R17 2.06845 0.00000 0.00000 0.00000 0.00000 2.06846 R18 2.07019 0.00000 0.00000 0.00000 0.00001 2.07020 R19 2.06893 0.00001 0.00001 0.00001 0.00002 2.06895 R20 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R21 2.06803 0.00000 -0.00001 0.00000 -0.00001 2.06802 A1 2.13262 0.00000 -0.00004 0.00000 -0.00004 2.13258 A2 2.18098 0.00000 0.00008 -0.00002 0.00006 2.18104 A3 1.96908 0.00000 -0.00004 0.00002 -0.00001 1.96907 A4 2.14900 0.00000 0.00001 -0.00001 -0.00001 2.14900 A5 2.11144 0.00000 0.00001 0.00001 0.00003 2.11147 A6 2.02272 0.00000 -0.00002 0.00000 -0.00002 2.02269 A7 2.15840 -0.00001 0.00008 -0.00007 0.00001 2.15841 A8 2.11847 0.00001 -0.00002 0.00004 0.00002 2.11849 A9 2.00606 0.00000 -0.00006 0.00003 -0.00003 2.00603 A10 2.19934 -0.00002 -0.00010 -0.00002 -0.00012 2.19922 A11 2.09699 0.00001 0.00004 0.00003 0.00007 2.09706 A12 1.98668 0.00001 0.00006 -0.00001 0.00005 1.98673 A13 2.24726 0.00001 0.00001 0.00001 0.00003 2.24729 A14 1.90247 -0.00001 -0.00001 -0.00001 -0.00002 1.90245 A15 2.13274 0.00000 0.00000 -0.00001 -0.00001 2.13273 A16 2.26402 0.00001 0.00005 0.00004 0.00009 2.26411 A17 1.89447 -0.00001 -0.00004 -0.00002 -0.00005 1.89442 A18 2.12469 -0.00001 -0.00002 -0.00002 -0.00004 2.12465 A19 2.04034 0.00000 0.00001 0.00001 0.00002 2.04036 A20 2.03257 0.00000 -0.00001 0.00000 -0.00001 2.03256 A21 1.79497 0.00000 0.00001 0.00001 0.00002 1.79499 A22 1.88857 0.00000 -0.00003 -0.00001 -0.00005 1.88852 A23 1.93166 0.00000 0.00001 0.00002 0.00003 1.93169 A24 1.95379 0.00000 0.00001 -0.00001 0.00000 1.95378 A25 1.95395 0.00000 0.00001 -0.00001 0.00000 1.95395 A26 1.93532 0.00000 0.00000 0.00000 -0.00001 1.93532 A27 1.79092 0.00000 0.00001 0.00000 0.00001 1.79093 A28 1.92082 0.00000 0.00004 0.00001 0.00005 1.92088 A29 1.90413 0.00000 -0.00002 0.00001 -0.00001 1.90411 A30 1.95517 0.00000 -0.00001 0.00001 0.00000 1.95517 A31 1.95585 0.00000 -0.00001 -0.00001 -0.00002 1.95582 A32 1.93166 0.00000 0.00000 -0.00002 -0.00002 1.93164 D1 3.12589 0.00000 0.00001 -0.00008 -0.00007 3.12583 D2 0.00559 0.00000 0.00001 -0.00001 0.00000 0.00559 D3 0.02063 0.00000 0.00000 -0.00006 -0.00006 0.02057 D4 -3.09967 0.00000 0.00000 0.00001 0.00001 -3.09966 D5 1.83256 0.00000 0.00037 -0.00007 0.00030 1.83286 D6 -1.34949 0.00000 0.00031 -0.00004 0.00027 -1.34922 D7 -1.27568 0.00000 0.00036 -0.00005 0.00031 -1.27537 D8 1.82545 0.00000 0.00030 -0.00002 0.00028 1.82573 D9 -0.03357 0.00000 -0.00002 -0.00010 -0.00013 -0.03369 D10 3.13381 0.00000 -0.00002 -0.00008 -0.00010 3.13371 D11 3.11609 0.00000 -0.00002 -0.00005 -0.00007 3.11601 D12 0.00028 0.00000 -0.00002 -0.00003 -0.00005 0.00023 D13 -0.13332 0.00000 -0.00086 -0.00035 -0.00121 -0.13453 D14 3.01248 0.00000 -0.00082 -0.00034 -0.00116 3.01131 D15 3.01577 0.00000 -0.00086 -0.00030 -0.00116 3.01461 D16 -0.12162 0.00000 -0.00082 -0.00029 -0.00111 -0.12273 D17 0.89028 0.00000 0.00009 0.00032 0.00041 0.89069 D18 -2.27144 0.00000 0.00009 0.00025 0.00034 -2.27110 D19 -2.27559 0.00000 0.00010 0.00029 0.00039 -2.27520 D20 0.84588 0.00000 0.00010 0.00023 0.00032 0.84620 D21 -3.13747 0.00000 -0.00002 -0.00004 -0.00006 -3.13753 D22 -0.03316 0.00000 -0.00008 -0.00001 -0.00009 -0.03324 D23 -3.13429 0.00000 -0.00002 0.00001 -0.00001 -3.13431 D24 0.01110 0.00000 0.00002 0.00001 0.00003 0.01113 D25 2.80359 0.00000 -0.00027 -0.00029 -0.00057 2.80303 D26 -1.40987 0.00000 -0.00028 -0.00030 -0.00058 -1.41045 D27 0.71395 0.00000 -0.00029 -0.00030 -0.00060 0.71335 D28 -3.00351 0.00000 0.00055 0.00002 0.00057 -3.00293 D29 -0.91977 0.00000 0.00056 0.00004 0.00060 -0.91917 D30 1.20276 0.00000 0.00057 0.00003 0.00060 1.20337 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002234 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-1.276545D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364233 1.359963 -0.133284 2 6 0 0.666136 0.582873 -0.415800 3 6 0 0.104649 1.719519 0.012513 4 6 0 -1.274781 2.114277 -0.300038 5 1 0 -3.369032 1.724263 -0.374955 6 1 0 0.126680 -0.165721 -1.014329 7 1 0 0.669585 2.445700 0.616444 8 1 0 -1.366739 3.139520 -0.686513 9 6 0 -2.369484 -0.013181 0.425798 10 6 0 2.070422 0.259675 -0.092174 11 8 0 -2.722059 -0.382248 1.518857 12 8 0 -1.935250 -0.894362 -0.543017 13 8 0 2.918130 0.940701 0.438697 14 8 0 2.331267 -1.029666 -0.509042 15 6 0 -1.878546 -2.299931 -0.176028 16 1 0 -1.867635 -2.804953 -1.147560 17 1 0 -0.953516 -2.470118 0.383850 18 1 0 -2.753479 -2.579443 0.421039 19 6 0 3.672796 -1.530297 -0.263720 20 1 0 3.673908 -2.484291 -0.800905 21 1 0 4.413874 -0.831574 -0.666102 22 1 0 3.813398 -1.664826 0.813188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141150 0.000000 3 C 2.499183 1.338164 0.000000 4 C 1.335554 2.475027 1.468451 0.000000 5 H 1.095782 4.193687 3.495226 2.131575 0.000000 6 H 3.051000 1.099836 2.146862 2.769963 4.025026 7 H 3.308318 2.129710 1.100556 2.174934 4.220636 8 H 2.113736 3.277546 2.161024 1.099519 2.471679 9 C 1.482608 3.206019 3.048670 2.500259 2.158475 10 C 4.569299 1.476893 2.450790 3.830554 5.640270 11 O 2.427532 4.019231 3.831027 3.411104 2.905595 12 O 2.331070 2.994264 3.361871 3.089849 2.990179 13 O 5.329757 2.435094 2.950232 4.416278 6.387832 14 O 5.281973 2.319835 3.576012 4.788699 6.332101 15 C 3.692228 3.852721 4.486044 4.457034 4.295958 16 H 4.315309 4.293347 5.070159 5.026788 4.833726 17 H 4.114252 3.547318 4.337125 4.646245 4.899319 18 H 3.997213 4.732263 5.178500 4.973682 4.419773 19 C 6.694500 3.678127 4.834178 6.145140 7.758342 20 H 7.189100 4.313061 5.574341 6.774010 8.215617 21 H 7.143491 4.013583 5.053515 6.416606 8.196992 22 H 6.943219 4.058057 5.084259 6.435096 8.030249 6 7 8 9 10 6 H 0.000000 7 H 3.126288 0.000000 8 H 3.641755 2.515094 0.000000 9 C 2.885840 3.913871 3.490310 0.000000 10 C 2.193049 2.691317 4.523365 4.478339 0.000000 11 O 3.818276 4.507204 4.370743 1.206356 5.096603 12 O 2.237099 4.391529 4.076273 1.379726 4.192908 13 O 3.335812 2.711562 4.945807 5.372981 1.210053 14 O 2.421140 4.013236 5.575738 4.899411 1.379934 15 C 3.046069 5.444446 5.487274 2.415045 4.706694 16 H 3.310679 6.092499 5.983328 3.243655 5.100400 17 H 2.903786 5.182067 5.725772 2.836065 4.101533 18 H 4.022643 6.083388 5.988010 2.594836 5.620855 19 C 3.873037 5.059892 6.883520 6.267872 2.408532 20 H 4.243129 5.944715 7.553043 6.643326 3.256196 21 H 4.352545 5.138593 7.013237 6.919246 2.648015 22 H 4.379386 5.178677 7.222511 6.411399 2.749791 11 12 13 14 15 11 O 0.000000 12 O 2.265536 0.000000 13 O 5.893104 5.280769 0.000000 14 O 5.483395 4.268797 2.263838 0.000000 15 C 2.694747 1.453796 5.821313 4.409875 0.000000 16 H 3.702610 2.005094 6.280898 4.603274 1.095007 17 H 2.962294 2.075064 5.160071 3.696208 1.094581 18 H 2.456391 2.106752 6.675243 5.396434 1.095502 19 C 6.737193 5.650894 2.677450 1.452761 5.605125 20 H 7.120974 5.835841 3.719998 2.000951 5.590546 21 H 7.476462 6.350628 2.568811 2.097894 6.480031 22 H 6.697401 5.956498 2.780381 2.085290 5.812068 16 17 18 19 20 16 H 0.000000 17 H 1.814648 0.000000 18 H 1.815511 1.803664 0.000000 19 C 5.753460 4.765015 6.547260 0.000000 20 H 5.561627 4.776703 6.543203 1.094840 0.000000 21 H 6.601771 5.709299 7.457069 1.095136 1.815818 22 H 6.117071 4.853483 6.641851 1.094348 1.815565 21 22 21 H 0.000000 22 H 1.800883 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 2.441328 -1.196709 -0.331348 2 6 0 -0.653955 -0.663922 -0.378040 3 6 0 0.025971 -1.761587 -0.026590 4 6 0 1.406622 -2.033262 -0.446523 5 1 0 3.452157 -1.470693 -0.653676 6 1 0 -0.220443 0.142091 -0.987998 7 1 0 -0.434282 -2.547508 0.591244 8 1 0 1.552433 -3.036853 -0.871358 9 6 0 2.376681 0.156884 0.270097 10 6 0 -2.052797 -0.465877 0.052346 11 8 0 2.775994 0.524486 1.347461 12 8 0 1.804991 1.024852 -0.637342 13 8 0 -2.803035 -1.228097 0.618378 14 8 0 -2.445225 0.808302 -0.303582 15 6 0 1.662386 2.410764 -0.222091 16 1 0 1.541490 2.938821 -1.173711 17 1 0 0.769206 2.489456 0.405718 18 1 0 2.552662 2.745232 0.321660 19 6 0 -3.801488 1.190353 0.050113 20 1 0 -3.917462 2.154970 -0.454604 21 1 0 -4.511172 0.444060 -0.322335 22 1 0 -3.874878 1.284214 1.137956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4141925 0.5300985 0.4214835 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4618511017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000002 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224978503511 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 0.9943 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 -0.000006380 -0.000001148 0.000003451 2 6 0.000003578 -0.000003487 -0.000006612 3 6 0.000012451 0.000010929 0.000009505 4 6 -0.000005050 0.000000082 -0.000004464 5 1 -0.000000962 0.000000391 0.000000069 6 1 -0.000002221 -0.000002238 0.000000878 7 1 -0.000004559 -0.000005136 0.000001987 8 1 0.000003255 0.000000878 -0.000005328 9 6 -0.000003941 0.000001355 0.000003513 10 6 -0.000002771 0.000014415 0.000005019 11 8 0.000000891 -0.000001344 -0.000001345 12 8 0.000006813 -0.000004712 0.000000599 13 8 0.000000086 -0.000005254 -0.000002028 14 8 0.000004552 -0.000009402 -0.000004045 15 6 -0.000002843 0.000003946 -0.000002336 16 1 -0.000001010 -0.000001052 0.000000162 17 1 0.000001152 0.000000767 -0.000001453 18 1 0.000000107 -0.000001075 0.000001454 19 6 -0.000003035 0.000002559 -0.000000515 20 1 -0.000001118 -0.000001011 0.000000314 21 1 -0.000000445 -0.000000051 0.000001394 22 1 0.000001449 0.000000588 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014415 RMS 0.000004261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008858 RMS 0.000002798 Search for a local minimum. Step number 18 out of a maximum of 93 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.03D-08 DEPred=-1.28D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 2.91D-03 DXMaxT set to 4.57D-01 ITU= 0 0 0 0 0 1 1 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00138 0.00186 0.00812 0.01131 Eigenvalues --- 0.01803 0.01956 0.02049 0.02115 0.02141 Eigenvalues --- 0.02785 0.03296 0.03544 0.05033 0.05404 Eigenvalues --- 0.10247 0.10264 0.10860 0.10907 0.15276 Eigenvalues --- 0.15515 0.15851 0.15985 0.16000 0.16003 Eigenvalues --- 0.16025 0.16046 0.16072 0.16156 0.18066 Eigenvalues --- 0.21755 0.22058 0.23531 0.24790 0.24902 Eigenvalues --- 0.24965 0.25155 0.25378 0.30940 0.33299 Eigenvalues --- 0.33756 0.33957 0.34104 0.34150 0.34224 Eigenvalues --- 0.34248 0.34259 0.34316 0.34427 0.34751 Eigenvalues --- 0.35491 0.37879 0.38406 0.39488 0.48249 Eigenvalues --- 0.49534 0.59413 0.66987 0.99071 1.02573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.60783292D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.58579 -0.52401 -0.17811 0.20721 -0.09087 Iteration 1 RMS(Cart)= 0.00039585 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52383 0.00001 -0.00001 0.00003 0.00001 2.52384 R2 2.07073 0.00000 0.00002 0.00000 0.00002 2.07075 R3 2.80172 0.00000 -0.00002 0.00001 -0.00001 2.80172 R4 2.52876 0.00001 -0.00002 0.00003 0.00001 2.52877 R5 2.07839 0.00000 0.00000 0.00001 0.00001 2.07840 R6 2.79092 0.00000 -0.00002 0.00001 -0.00001 2.79091 R7 2.77497 0.00001 0.00000 0.00004 0.00004 2.77501 R8 2.07975 0.00000 0.00000 -0.00001 -0.00001 2.07974 R9 2.07779 0.00000 -0.00003 0.00001 -0.00002 2.07777 R10 2.27968 0.00000 0.00000 0.00000 0.00000 2.27968 R11 2.60730 0.00000 0.00001 0.00001 0.00002 2.60732 R12 2.28667 0.00000 -0.00002 0.00000 -0.00002 2.28665 R13 2.60770 0.00001 0.00005 0.00001 0.00006 2.60776 R14 2.74728 0.00000 0.00000 0.00000 -0.00001 2.74727 R15 2.74532 0.00000 -0.00001 -0.00001 -0.00002 2.74530 R16 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R17 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R18 2.07020 0.00000 0.00000 0.00000 0.00001 2.07020 R19 2.06895 0.00000 0.00001 0.00000 0.00001 2.06896 R20 2.06951 0.00000 0.00000 0.00000 0.00000 2.06950 R21 2.06802 0.00000 -0.00001 0.00000 -0.00001 2.06801 A1 2.13258 0.00000 -0.00002 0.00002 -0.00001 2.13257 A2 2.18104 0.00000 0.00003 -0.00003 0.00000 2.18104 A3 1.96907 0.00000 0.00000 0.00001 0.00001 1.96908 A4 2.14900 0.00000 0.00000 -0.00001 -0.00002 2.14898 A5 2.11147 0.00000 0.00001 0.00002 0.00003 2.11150 A6 2.02269 0.00000 -0.00001 0.00000 -0.00001 2.02268 A7 2.15841 -0.00001 -0.00001 -0.00004 -0.00005 2.15836 A8 2.11849 0.00001 0.00002 0.00003 0.00004 2.11853 A9 2.00603 0.00000 0.00000 0.00001 0.00001 2.00603 A10 2.19922 0.00000 -0.00007 0.00000 -0.00007 2.19915 A11 2.09706 0.00000 0.00005 0.00002 0.00007 2.09713 A12 1.98673 0.00000 0.00002 -0.00002 0.00000 1.98674 A13 2.24729 0.00000 0.00002 0.00001 0.00003 2.24732 A14 1.90245 0.00000 -0.00001 -0.00001 -0.00002 1.90243 A15 2.13273 0.00000 -0.00001 0.00000 -0.00001 2.13273 A16 2.26411 0.00001 0.00006 0.00001 0.00007 2.26418 A17 1.89442 0.00000 -0.00004 0.00000 -0.00004 1.89439 A18 2.12465 0.00000 -0.00002 -0.00001 -0.00004 2.12461 A19 2.04036 0.00000 0.00001 0.00001 0.00002 2.04038 A20 2.03256 0.00000 -0.00002 0.00000 -0.00002 2.03254 A21 1.79499 0.00000 0.00001 0.00001 0.00002 1.79502 A22 1.88852 0.00000 -0.00003 -0.00002 -0.00005 1.88847 A23 1.93169 0.00000 0.00002 0.00002 0.00004 1.93173 A24 1.95378 0.00000 0.00000 -0.00001 -0.00001 1.95378 A25 1.95395 0.00000 0.00000 -0.00001 0.00000 1.95394 A26 1.93532 0.00000 0.00000 0.00000 0.00000 1.93532 A27 1.79093 0.00000 0.00000 0.00000 0.00000 1.79092 A28 1.92088 0.00000 0.00004 -0.00001 0.00003 1.92091 A29 1.90411 0.00000 -0.00002 0.00002 0.00000 1.90411 A30 1.95517 0.00000 0.00001 0.00001 0.00001 1.95518 A31 1.95582 0.00000 -0.00001 0.00000 -0.00001 1.95581 A32 1.93164 0.00000 -0.00002 -0.00001 -0.00002 1.93161 D1 3.12583 0.00000 -0.00004 0.00001 -0.00002 3.12580 D2 0.00559 0.00000 0.00000 -0.00004 -0.00004 0.00555 D3 0.02057 0.00000 -0.00005 -0.00006 -0.00010 0.02047 D4 -3.09966 0.00000 -0.00001 -0.00012 -0.00012 -3.09978 D5 1.83286 0.00000 0.00014 0.00004 0.00018 1.83303 D6 -1.34922 0.00000 0.00013 0.00004 0.00017 -1.34905 D7 -1.27537 0.00000 0.00013 -0.00003 0.00010 -1.27527 D8 1.82573 0.00000 0.00012 -0.00002 0.00010 1.82583 D9 -0.03369 0.00000 -0.00010 -0.00002 -0.00012 -0.03381 D10 3.13371 0.00000 -0.00009 -0.00007 -0.00016 3.13354 D11 3.11601 0.00000 -0.00005 0.00003 -0.00002 3.11599 D12 0.00023 0.00000 -0.00005 -0.00002 -0.00007 0.00016 D13 -0.13453 0.00000 -0.00043 -0.00016 -0.00059 -0.13512 D14 3.01131 0.00000 -0.00040 -0.00017 -0.00057 3.01074 D15 3.01461 0.00000 -0.00039 -0.00012 -0.00050 3.01411 D16 -0.12273 0.00000 -0.00036 -0.00013 -0.00049 -0.12322 D17 0.89069 0.00000 0.00030 0.00017 0.00047 0.89116 D18 -2.27110 0.00000 0.00026 0.00023 0.00049 -2.27060 D19 -2.27520 0.00000 0.00030 0.00022 0.00052 -2.27468 D20 0.84620 0.00000 0.00026 0.00028 0.00054 0.84674 D21 -3.13753 0.00000 -0.00003 -0.00003 -0.00006 -3.13759 D22 -0.03324 0.00000 -0.00004 -0.00002 -0.00006 -0.03331 D23 -3.13431 0.00000 0.00001 0.00000 0.00001 -3.13429 D24 0.01113 0.00000 0.00004 -0.00001 0.00003 0.01116 D25 2.80303 0.00000 -0.00039 -0.00027 -0.00065 2.80238 D26 -1.41045 0.00000 -0.00039 -0.00028 -0.00067 -1.41112 D27 0.71335 0.00000 -0.00040 -0.00027 -0.00068 0.71267 D28 -3.00293 0.00000 0.00055 -0.00023 0.00033 -3.00261 D29 -0.91917 0.00000 0.00058 -0.00022 0.00035 -0.91882 D30 1.20337 0.00000 0.00057 -0.00023 0.00034 1.20371 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001376 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-6.877606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3356 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3382 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0998 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4769 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4685 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0995 -DE/DX = 0.0 ! ! R10 R(9,11) 1.2064 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3797 -DE/DX = 0.0 ! ! R12 R(10,13) 1.2101 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3799 -DE/DX = 0.0 ! ! R14 R(12,15) 1.4538 -DE/DX = 0.0 ! ! R15 R(14,19) 1.4528 -DE/DX = 0.0 ! ! R16 R(15,16) 1.095 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0946 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0955 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0948 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0951 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0943 -DE/DX = 0.0 ! ! A1 A(4,1,5) 122.1876 -DE/DX = 0.0 ! ! A2 A(4,1,9) 124.9644 -DE/DX = 0.0 ! ! A3 A(5,1,9) 112.8195 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.1285 -DE/DX = 0.0 ! ! A5 A(3,2,10) 120.9782 -DE/DX = 0.0 ! ! A6 A(6,2,10) 115.8918 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.6677 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.3806 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.9368 -DE/DX = 0.0 ! ! A10 A(1,4,3) 126.0061 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.1526 -DE/DX = 0.0 ! ! A12 A(3,4,8) 113.8313 -DE/DX = 0.0 ! ! A13 A(1,9,11) 128.7601 -DE/DX = 0.0 ! ! A14 A(1,9,12) 109.0024 -DE/DX = 0.0 ! ! A15 A(11,9,12) 122.1966 -DE/DX = 0.0 ! ! A16 A(2,10,13) 129.7237 -DE/DX = 0.0 ! ! A17 A(2,10,14) 108.5424 -DE/DX = 0.0 ! ! A18 A(13,10,14) 121.7334 -DE/DX = 0.0 ! ! A19 A(9,12,15) 116.9041 -DE/DX = 0.0 ! ! A20 A(10,14,19) 116.4568 -DE/DX = 0.0 ! ! A21 A(12,15,16) 102.8455 -DE/DX = 0.0 ! ! A22 A(12,15,17) 108.2043 -DE/DX = 0.0 ! ! A23 A(12,15,18) 110.6778 -DE/DX = 0.0 ! ! A24 A(16,15,17) 111.9436 -DE/DX = 0.0 ! ! A25 A(16,15,18) 111.9529 -DE/DX = 0.0 ! ! A26 A(17,15,18) 110.8854 -DE/DX = 0.0 ! ! A27 A(14,19,20) 102.6126 -DE/DX = 0.0 ! ! A28 A(14,19,21) 110.0582 -DE/DX = 0.0 ! ! A29 A(14,19,22) 109.0978 -DE/DX = 0.0 ! ! A30 A(20,19,21) 112.0231 -DE/DX = 0.0 ! ! A31 A(20,19,22) 112.0605 -DE/DX = 0.0 ! ! A32 A(21,19,22) 110.6747 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 179.0966 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.3205 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 1.1786 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -177.5976 -DE/DX = 0.0 ! ! D5 D(4,1,9,11) 105.015 -DE/DX = 0.0 ! ! D6 D(4,1,9,12) -77.3048 -DE/DX = 0.0 ! ! D7 D(5,1,9,11) -73.0734 -DE/DX = 0.0 ! ! D8 D(5,1,9,12) 104.6067 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -1.9304 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) 179.5483 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 178.5345 -DE/DX = 0.0 ! ! D12 D(10,2,3,7) 0.0132 -DE/DX = 0.0 ! ! D13 D(3,2,10,13) -7.7082 -DE/DX = 0.0 ! ! D14 D(3,2,10,14) 172.5355 -DE/DX = 0.0 ! ! D15 D(6,2,10,13) 172.7245 -DE/DX = 0.0 ! ! D16 D(6,2,10,14) -7.0317 -DE/DX = 0.0 ! ! D17 D(2,3,4,1) 51.0326 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -130.1242 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) -130.3596 -DE/DX = 0.0 ! ! D20 D(7,3,4,8) 48.4836 -DE/DX = 0.0 ! ! D21 D(1,9,12,15) -179.7671 -DE/DX = 0.0 ! ! D22 D(11,9,12,15) -1.9047 -DE/DX = 0.0 ! ! D23 D(2,10,14,19) -179.5825 -DE/DX = 0.0 ! ! D24 D(13,10,14,19) 0.638 -DE/DX = 0.0 ! ! D25 D(9,12,15,16) 160.6016 -DE/DX = 0.0 ! ! D26 D(9,12,15,17) -80.8127 -DE/DX = 0.0 ! ! D27 D(9,12,15,18) 40.8721 -DE/DX = 0.0 ! ! D28 D(10,14,19,20) -172.0553 -DE/DX = 0.0 ! ! D29 D(10,14,19,21) -52.6646 -DE/DX = 0.0 ! ! D30 D(10,14,19,22) 68.9478 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364233 1.359963 -0.133284 2 6 0 0.666136 0.582873 -0.415800 3 6 0 0.104649 1.719519 0.012513 4 6 0 -1.274781 2.114277 -0.300038 5 1 0 -3.369032 1.724263 -0.374955 6 1 0 0.126680 -0.165721 -1.014329 7 1 0 0.669585 2.445700 0.616444 8 1 0 -1.366739 3.139520 -0.686513 9 6 0 -2.369484 -0.013181 0.425798 10 6 0 2.070422 0.259675 -0.092174 11 8 0 -2.722059 -0.382248 1.518857 12 8 0 -1.935250 -0.894362 -0.543017 13 8 0 2.918130 0.940701 0.438697 14 8 0 2.331267 -1.029666 -0.509042 15 6 0 -1.878546 -2.299931 -0.176028 16 1 0 -1.867635 -2.804953 -1.147560 17 1 0 -0.953516 -2.470118 0.383850 18 1 0 -2.753479 -2.579443 0.421039 19 6 0 3.672796 -1.530297 -0.263720 20 1 0 3.673908 -2.484291 -0.800905 21 1 0 4.413874 -0.831574 -0.666102 22 1 0 3.813398 -1.664826 0.813188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141150 0.000000 3 C 2.499183 1.338164 0.000000 4 C 1.335554 2.475027 1.468451 0.000000 5 H 1.095782 4.193687 3.495226 2.131575 0.000000 6 H 3.051000 1.099836 2.146862 2.769963 4.025026 7 H 3.308318 2.129710 1.100556 2.174934 4.220636 8 H 2.113736 3.277546 2.161024 1.099519 2.471679 9 C 1.482608 3.206019 3.048670 2.500259 2.158475 10 C 4.569299 1.476893 2.450790 3.830554 5.640270 11 O 2.427532 4.019231 3.831027 3.411104 2.905595 12 O 2.331070 2.994264 3.361871 3.089849 2.990179 13 O 5.329757 2.435094 2.950232 4.416278 6.387832 14 O 5.281973 2.319835 3.576012 4.788699 6.332101 15 C 3.692228 3.852721 4.486044 4.457034 4.295958 16 H 4.315309 4.293347 5.070159 5.026788 4.833726 17 H 4.114252 3.547318 4.337125 4.646245 4.899319 18 H 3.997213 4.732263 5.178500 4.973682 4.419773 19 C 6.694500 3.678127 4.834178 6.145140 7.758342 20 H 7.189100 4.313061 5.574341 6.774010 8.215617 21 H 7.143491 4.013583 5.053515 6.416606 8.196992 22 H 6.943219 4.058057 5.084259 6.435096 8.030249 6 7 8 9 10 6 H 0.000000 7 H 3.126288 0.000000 8 H 3.641755 2.515094 0.000000 9 C 2.885840 3.913871 3.490310 0.000000 10 C 2.193049 2.691317 4.523365 4.478339 0.000000 11 O 3.818276 4.507204 4.370743 1.206356 5.096603 12 O 2.237099 4.391529 4.076273 1.379726 4.192908 13 O 3.335812 2.711562 4.945807 5.372981 1.210053 14 O 2.421140 4.013236 5.575738 4.899411 1.379934 15 C 3.046069 5.444446 5.487274 2.415045 4.706694 16 H 3.310679 6.092499 5.983328 3.243655 5.100400 17 H 2.903786 5.182067 5.725772 2.836065 4.101533 18 H 4.022643 6.083388 5.988010 2.594836 5.620855 19 C 3.873037 5.059892 6.883520 6.267872 2.408532 20 H 4.243129 5.944715 7.553043 6.643326 3.256196 21 H 4.352545 5.138593 7.013237 6.919246 2.648015 22 H 4.379386 5.178677 7.222511 6.411399 2.749791 11 12 13 14 15 11 O 0.000000 12 O 2.265536 0.000000 13 O 5.893104 5.280769 0.000000 14 O 5.483395 4.268797 2.263838 0.000000 15 C 2.694747 1.453796 5.821313 4.409875 0.000000 16 H 3.702610 2.005094 6.280898 4.603274 1.095007 17 H 2.962294 2.075064 5.160071 3.696208 1.094581 18 H 2.456391 2.106752 6.675243 5.396434 1.095502 19 C 6.737193 5.650894 2.677450 1.452761 5.605125 20 H 7.120974 5.835841 3.719998 2.000951 5.590546 21 H 7.476462 6.350628 2.568811 2.097894 6.480031 22 H 6.697401 5.956498 2.780381 2.085290 5.812068 16 17 18 19 20 16 H 0.000000 17 H 1.814648 0.000000 18 H 1.815511 1.803664 0.000000 19 C 5.753460 4.765015 6.547260 0.000000 20 H 5.561627 4.776703 6.543203 1.094840 0.000000 21 H 6.601771 5.709299 7.457069 1.095136 1.815818 22 H 6.117071 4.853483 6.641851 1.094348 1.815565 21 22 21 H 0.000000 22 H 1.800883 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 2.441328 -1.196709 -0.331348 2 6 0 -0.653955 -0.663922 -0.378040 3 6 0 0.025971 -1.761587 -0.026590 4 6 0 1.406622 -2.033262 -0.446523 5 1 0 3.452157 -1.470693 -0.653676 6 1 0 -0.220443 0.142091 -0.987998 7 1 0 -0.434282 -2.547508 0.591244 8 1 0 1.552433 -3.036853 -0.871358 9 6 0 2.376681 0.156884 0.270097 10 6 0 -2.052797 -0.465877 0.052346 11 8 0 2.775994 0.524486 1.347461 12 8 0 1.804991 1.024852 -0.637342 13 8 0 -2.803035 -1.228097 0.618378 14 8 0 -2.445225 0.808302 -0.303582 15 6 0 1.662386 2.410764 -0.222091 16 1 0 1.541490 2.938821 -1.173711 17 1 0 0.769206 2.489456 0.405718 18 1 0 2.552662 2.745232 0.321660 19 6 0 -3.801488 1.190353 0.050113 20 1 0 -3.917462 2.154970 -0.454604 21 1 0 -4.511172 0.444060 -0.322335 22 1 0 -3.874878 1.284214 1.137956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4141925 0.5300985 0.4214835 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18878 -1.18247 -1.12637 -1.12271 -1.08154 Alpha occ. eigenvalues -- -1.02192 -0.96714 -0.93702 -0.87088 -0.81590 Alpha occ. eigenvalues -- -0.75229 -0.70774 -0.67875 -0.63916 -0.63376 Alpha occ. eigenvalues -- -0.61646 -0.61558 -0.60649 -0.58892 -0.55447 Alpha occ. eigenvalues -- -0.53520 -0.53246 -0.52269 -0.51832 -0.49779 Alpha occ. eigenvalues -- -0.48425 -0.47368 -0.44410 -0.42174 -0.41942 Alpha occ. eigenvalues -- -0.41147 -0.40754 -0.39676 Alpha virt. eigenvalues -- -0.03489 0.00324 0.02055 0.04190 0.04565 Alpha virt. eigenvalues -- 0.04934 0.10070 0.10645 0.12236 0.12541 Alpha virt. eigenvalues -- 0.13499 0.15810 0.16290 0.16940 0.17197 Alpha virt. eigenvalues -- 0.18313 0.18458 0.18856 0.18962 0.19039 Alpha virt. eigenvalues -- 0.19127 0.19163 0.20459 0.20540 0.21082 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18878 -1.18247 -1.12637 -1.12271 -1.08154 1 1 C 1S 0.10661 -0.00058 0.07871 -0.02176 0.39065 2 1PX 0.00161 -0.00162 -0.03883 0.01031 -0.13100 3 1PY 0.07974 0.00084 0.02868 0.00355 -0.05228 4 1PZ 0.05249 0.00033 -0.02269 -0.00010 0.00586 5 2 C 1S 0.01233 0.11844 0.05814 -0.00114 0.33886 6 1PX 0.00754 -0.08730 0.01796 -0.02999 0.07382 7 1PY -0.00077 -0.01501 -0.00595 0.06255 -0.09581 8 1PZ 0.00129 0.03972 0.00094 -0.01717 0.03028 9 3 C 1S 0.01606 0.05465 0.06396 -0.06215 0.44813 10 1PX 0.00838 -0.03764 0.01196 0.00639 0.06325 11 1PY 0.00720 0.02093 0.01648 -0.00369 0.06845 12 1PZ -0.00056 0.00211 -0.01030 0.00098 -0.05281 13 4 C 1S 0.02661 0.00363 0.07283 -0.03710 0.48039 14 1PX 0.01033 -0.00774 -0.00058 0.00924 -0.01275 15 1PY 0.02440 0.00213 0.02888 -0.00614 0.10192 16 1PZ 0.01240 0.00161 -0.00036 -0.00420 0.03615 17 5 H 1S 0.03666 -0.00076 0.01956 -0.00604 0.12535 18 6 H 1S 0.00974 0.02656 0.03791 0.02045 0.12462 19 7 H 1S 0.00372 0.02983 0.01844 -0.02904 0.15132 20 8 H 1S 0.00288 0.00093 0.02114 -0.01288 0.16584 21 9 C 1S 0.49928 0.00140 0.09683 -0.00729 0.11587 22 1PX 0.07462 -0.00127 -0.16168 0.00463 -0.01688 23 1PY 0.13797 0.00067 0.10874 0.00520 -0.16021 24 1PZ 0.23092 -0.00061 -0.30730 0.00926 -0.05271 25 10 C 1S 0.00018 0.50207 0.01044 0.06749 0.08146 26 1PX 0.00371 -0.20640 0.02026 0.00310 0.12456 27 1PY 0.00074 -0.12528 0.01017 0.33843 0.02541 28 1PZ -0.00115 0.12316 -0.01055 -0.13341 -0.05197 29 11 O 1S 0.65606 0.00013 -0.34142 0.01054 -0.06193 30 1PX -0.11585 -0.00038 0.00645 -0.00006 -0.00160 31 1PY -0.08886 0.00013 0.07443 0.00014 -0.04223 32 1PZ -0.30673 -0.00033 0.05202 -0.00119 -0.00371 33 12 O 1S 0.24067 0.00385 0.75544 -0.00989 -0.15420 34 1PX 0.06480 -0.00042 0.05380 -0.00253 -0.00108 35 1PY -0.01708 0.00003 0.02477 0.00403 -0.11833 36 1PZ 0.14452 0.00087 0.15418 -0.00250 -0.02588 37 13 O 1S -0.00369 0.64421 -0.02502 -0.33667 -0.11924 38 1PX -0.00033 0.19882 -0.00115 -0.09453 0.01235 39 1PY -0.00107 0.22275 -0.00430 -0.00591 -0.02063 40 1PZ 0.00066 -0.15805 0.00232 0.03583 0.00475 41 14 O 1S -0.00065 0.25766 0.01463 0.76164 0.03291 42 1PX 0.00123 -0.04441 0.00618 -0.09463 0.04534 43 1PY 0.00005 -0.14054 -0.00534 -0.11378 -0.03092 44 1PZ -0.00032 0.07135 0.00013 0.08005 -0.00389 45 15 C 1S 0.09592 0.00158 0.23870 0.00063 -0.13277 46 1PX 0.02256 -0.00016 0.02290 -0.00075 -0.01015 47 1PY -0.06960 -0.00094 -0.16591 0.00142 0.05040 48 1PZ 0.01381 -0.00011 -0.03248 0.00018 0.01472 49 16 H 1S 0.02307 0.00059 0.08215 0.00054 -0.05178 50 17 H 1S 0.03897 0.00098 0.08622 0.00109 -0.04752 51 18 H 1S 0.05234 0.00053 0.08560 0.00024 -0.05254 52 19 C 1S -0.00091 0.10291 -0.00121 0.25178 -0.03289 53 1PX -0.00034 0.05887 0.00158 0.15977 -0.00204 54 1PY 0.00026 -0.05242 -0.00035 -0.06140 0.00103 55 1PZ 0.00006 -0.00178 -0.00036 -0.03510 0.00064 56 20 H 1S -0.00028 0.02464 -0.00054 0.08737 -0.01356 57 21 H 1S -0.00041 0.05129 -0.00081 0.09090 -0.01439 58 22 H 1S -0.00035 0.04556 -0.00064 0.09086 -0.01370 6 7 8 9 10 O O O O O Eigenvalues -- -1.02192 -0.96714 -0.93702 -0.87088 -0.81590 1 1 C 1S -0.37931 -0.09381 0.23232 0.25697 -0.04868 2 1PX 0.03486 -0.06650 -0.03095 0.11265 0.05503 3 1PY -0.00655 -0.14769 -0.13569 0.13840 0.26533 4 1PZ -0.00598 -0.02234 -0.02119 0.03655 0.09188 5 2 C 1S 0.44362 -0.04130 -0.17929 0.23031 -0.03802 6 1PX -0.05493 0.13587 -0.07656 -0.11174 0.19072 7 1PY -0.04505 -0.11387 0.10586 0.07425 -0.15133 8 1PZ 0.04386 0.00280 -0.02552 0.01174 0.01790 9 3 C 1S 0.25242 0.24426 -0.19706 -0.19379 0.23354 10 1PX -0.15660 0.07018 0.11010 -0.15459 -0.05169 11 1PY 0.10931 -0.03986 -0.07057 0.14700 0.01814 12 1PZ -0.01569 -0.01930 0.00334 0.00668 0.02229 13 4 C 1S -0.19644 0.22045 0.21223 -0.24423 -0.20981 14 1PX -0.17049 -0.09487 0.15896 0.16804 -0.18561 15 1PY -0.05728 -0.03932 0.00967 0.10968 0.06018 16 1PZ 0.00157 0.01418 -0.01316 -0.00710 0.06269 17 5 H 1S -0.15031 -0.04779 0.10998 0.14385 -0.04623 18 6 H 1S 0.15461 -0.03281 -0.04549 0.10194 -0.04036 19 7 H 1S 0.10060 0.10221 -0.08310 -0.10537 0.11572 20 8 H 1S -0.07297 0.10649 0.10297 -0.14884 -0.15160 21 9 C 1S -0.18789 -0.21942 -0.08955 0.17458 0.25854 22 1PX 0.01824 0.03179 0.04767 0.04024 -0.00807 23 1PY 0.13021 0.04534 -0.08659 -0.18117 -0.08210 24 1PZ 0.12309 0.14420 0.07041 -0.06262 -0.08509 25 10 C 1S 0.22745 -0.20111 0.08657 0.14976 -0.24678 26 1PX 0.22221 -0.06986 -0.05596 0.15798 -0.09472 27 1PY 0.04256 -0.09605 0.10663 -0.04787 -0.03420 28 1PZ -0.09548 0.06464 -0.02393 -0.03828 0.05535 29 11 O 1S 0.12089 0.11828 0.02202 -0.16160 -0.23220 30 1PX -0.00031 0.00793 0.01571 0.00386 -0.03720 31 1PY 0.03893 0.02940 -0.01091 -0.06624 -0.05106 32 1PZ 0.02388 0.04922 0.02943 -0.05583 -0.12447 33 12 O 1S 0.01194 -0.05685 -0.12467 -0.20594 -0.23050 34 1PX -0.05217 -0.08224 -0.06403 0.00425 0.07426 35 1PY 0.15988 0.28400 0.24087 0.02409 -0.10755 36 1PZ -0.01271 -0.03233 -0.03199 0.01893 0.10577 37 13 O 1S -0.18428 0.08146 0.00868 -0.12715 0.18481 38 1PX 0.05376 -0.03501 -0.00286 0.06207 -0.07128 39 1PY -0.01343 -0.02972 0.03720 0.00887 -0.07911 40 1PZ -0.01316 0.02484 -0.01439 -0.02662 0.06134 41 14 O 1S -0.02122 -0.04154 0.11223 -0.21235 0.24819 42 1PX 0.17408 -0.22899 0.18849 -0.03309 -0.05928 43 1PY -0.11639 0.18141 -0.15529 -0.00065 0.15409 44 1PZ -0.01795 0.01422 -0.00927 0.01323 -0.03572 45 15 C 1S 0.16650 0.37509 0.40421 0.28246 0.19681 46 1PX -0.00474 -0.00963 -0.01359 -0.01513 0.00169 47 1PY -0.02184 -0.00103 0.03719 0.10486 0.13691 48 1PZ -0.01445 -0.02424 -0.01565 0.02604 0.07475 49 16 H 1S 0.07449 0.17757 0.19840 0.14643 0.09365 50 17 H 1S 0.07157 0.16271 0.18297 0.14889 0.11985 51 18 H 1S 0.06557 0.15656 0.17601 0.14413 0.13351 52 19 C 1S -0.20851 0.37177 -0.38928 0.28807 -0.20731 53 1PX -0.03196 0.01307 0.02296 -0.10238 0.15769 54 1PY 0.00138 0.02121 -0.03357 0.03412 -0.00972 55 1PZ 0.01181 -0.01315 0.00450 0.02525 -0.05442 56 20 H 1S -0.09179 0.17728 -0.19241 0.14867 -0.09851 57 21 H 1S -0.08472 0.15570 -0.17000 0.14856 -0.13803 58 22 H 1S -0.08492 0.15907 -0.17404 0.15006 -0.13282 11 12 13 14 15 O O O O O Eigenvalues -- -0.75229 -0.70774 -0.67875 -0.63916 -0.63376 1 1 C 1S 0.20619 0.16020 0.01421 0.08934 0.06904 2 1PX 0.09728 0.24989 0.13020 0.23560 -0.23911 3 1PY -0.07334 0.09632 -0.18097 -0.07768 -0.05834 4 1PZ -0.04590 0.05631 -0.13069 -0.20099 -0.02085 5 2 C 1S 0.23397 -0.21821 0.00626 0.04572 -0.08179 6 1PX 0.12636 -0.10633 -0.26048 0.19983 0.04862 7 1PY -0.00710 -0.22917 -0.09653 -0.09282 -0.15089 8 1PZ -0.04000 0.17240 0.11798 -0.04869 0.14825 9 3 C 1S -0.08209 0.23556 -0.05094 0.08789 0.01749 10 1PX -0.14855 -0.14796 -0.19070 -0.10220 -0.05343 11 1PY 0.23360 -0.20335 -0.10936 0.10010 0.13326 12 1PZ -0.04793 0.18266 0.07859 -0.05693 0.06080 13 4 C 1S -0.14095 -0.16262 0.05307 -0.08236 -0.05732 14 1PX 0.18852 -0.04611 0.17467 0.03087 0.12618 15 1PY 0.13172 -0.02282 -0.20838 -0.00358 0.30133 16 1PZ -0.02557 0.08708 -0.10777 -0.09593 0.07166 17 5 H 1S 0.16525 0.19003 0.13055 0.23362 -0.09396 18 6 H 1S 0.14898 -0.27593 -0.14783 0.03007 -0.13773 19 7 H 1S -0.11131 0.29258 0.10325 0.00215 -0.02002 20 8 H 1S -0.11685 -0.08553 0.18637 -0.01253 -0.21859 21 9 C 1S -0.17482 -0.02775 -0.01616 -0.11917 -0.10076 22 1PX 0.06553 0.18144 0.04700 0.12919 -0.24408 23 1PY -0.12729 -0.20892 0.24701 0.19514 0.02032 24 1PZ 0.04845 0.00034 -0.06941 -0.20976 -0.04957 25 10 C 1S -0.20584 0.08842 0.06225 -0.09807 0.06878 26 1PX 0.07771 -0.04330 0.22861 -0.17146 -0.06440 27 1PY -0.11688 0.00251 -0.22622 0.16820 -0.06329 28 1PZ 0.01770 0.03622 0.00437 -0.01719 0.15429 29 11 O 1S 0.18250 0.03020 -0.02784 0.20466 0.23396 30 1PX 0.08163 0.13172 0.02570 0.22205 -0.08901 31 1PY -0.04161 -0.12879 0.17092 0.26476 0.13171 32 1PZ 0.14266 0.02975 -0.08167 0.10785 0.29706 33 12 O 1S 0.19062 0.14929 -0.10095 -0.03205 0.00409 34 1PX -0.13285 -0.00218 0.21857 0.27504 -0.10853 35 1PY 0.16481 0.21060 -0.07207 -0.15721 -0.21449 36 1PZ -0.19768 -0.21638 0.16312 -0.00043 0.07999 37 13 O 1S 0.21806 -0.18824 -0.07233 0.08804 -0.25623 38 1PX -0.04232 0.09103 0.21702 -0.22321 0.19433 39 1PY -0.16001 0.09036 -0.11928 0.05218 0.20104 40 1PZ 0.07768 -0.05197 -0.03030 0.04800 -0.05668 41 14 O 1S 0.20713 -0.04167 0.13406 -0.07389 -0.05036 42 1PX -0.08070 -0.03186 -0.08642 0.02730 -0.19840 43 1PY 0.28174 -0.08972 0.29664 -0.23175 0.04444 44 1PZ -0.08161 0.06006 -0.08430 0.06728 0.16212 45 15 C 1S -0.08501 -0.03804 0.00613 0.02956 0.03697 46 1PX -0.03449 0.01824 0.11531 0.16759 -0.08797 47 1PY -0.11443 -0.09302 0.04431 0.14729 0.09711 48 1PZ -0.12731 -0.16622 0.12528 0.09703 0.13775 49 16 H 1S -0.00681 0.03798 -0.05985 -0.00452 -0.02095 50 17 H 1S -0.06993 -0.09225 -0.01043 -0.02841 0.11953 51 18 H 1S -0.11246 -0.07848 0.10875 0.16705 0.03787 52 19 C 1S -0.09173 -0.00831 -0.02849 0.00457 -0.05171 53 1PX 0.16052 -0.00316 0.15989 -0.10705 0.17451 54 1PY 0.05125 -0.04187 0.11971 -0.14674 -0.05958 55 1PZ -0.08060 0.02392 -0.10561 0.08764 0.03171 56 20 H 1S -0.00713 -0.03354 0.06988 -0.09971 -0.08415 57 21 H 1S -0.10767 0.00762 -0.10831 0.09309 -0.08320 58 22 H 1S -0.09383 0.00706 -0.08006 0.05486 -0.01966 16 17 18 19 20 O O O O O Eigenvalues -- -0.61646 -0.61558 -0.60649 -0.58892 -0.55447 1 1 C 1S 0.02218 -0.00352 0.10007 0.02717 0.07290 2 1PX 0.04508 -0.02206 0.03054 -0.33128 0.19187 3 1PY -0.15046 0.10552 -0.13908 -0.06102 0.09822 4 1PZ -0.02060 0.02992 -0.00943 0.06513 -0.00178 5 2 C 1S 0.03262 -0.04847 -0.05551 -0.05752 -0.04446 6 1PX 0.11492 -0.12832 -0.06557 -0.06838 0.06994 7 1PY -0.02902 0.14691 -0.06943 -0.05821 0.16196 8 1PZ 0.11362 0.07663 0.06211 0.11481 -0.11568 9 3 C 1S 0.01343 0.01236 0.08604 0.01564 0.05113 10 1PX -0.07320 0.05396 -0.17807 0.06351 0.28593 11 1PY 0.11929 -0.17014 -0.10394 0.07904 -0.06369 12 1PZ 0.04309 0.13021 0.17356 0.06499 -0.06465 13 4 C 1S -0.02264 0.00419 -0.09917 0.01542 -0.02458 14 1PX 0.11224 -0.06430 0.15581 0.06849 -0.27707 15 1PY 0.01592 -0.03347 0.06917 0.37043 0.11138 16 1PZ 0.00269 0.04673 0.07000 0.16302 0.10617 17 5 H 1S 0.06566 -0.03706 0.09298 -0.19401 0.14992 18 6 H 1S -0.01875 0.00194 -0.07928 -0.13397 0.11118 19 7 H 1S -0.01413 0.12191 0.20503 -0.02762 -0.04959 20 8 H 1S -0.01306 0.00709 -0.09727 -0.26620 -0.14317 21 9 C 1S 0.01538 -0.02679 -0.04567 -0.02547 -0.05743 22 1PX 0.00819 -0.04450 -0.21887 0.06968 0.09395 23 1PY 0.11240 -0.09044 0.04768 0.05464 -0.02186 24 1PZ 0.14360 -0.12729 0.09588 -0.01064 -0.08883 25 10 C 1S -0.04385 -0.00683 -0.06465 0.01470 0.05766 26 1PX 0.04469 0.22954 0.01002 0.07085 -0.07163 27 1PY 0.17122 0.11485 0.06538 0.00894 -0.03397 28 1PZ 0.28484 0.14165 -0.17460 -0.05533 0.03427 29 11 O 1S -0.21312 0.20931 -0.00027 -0.01857 0.08221 30 1PX -0.12685 0.09060 -0.21970 0.05157 0.19798 31 1PY -0.00126 0.01965 0.05200 0.07709 0.11111 32 1PZ -0.21874 0.22980 0.09206 -0.04978 0.09596 33 12 O 1S -0.09182 0.07927 -0.05374 -0.05090 -0.07270 34 1PX -0.01198 -0.02052 -0.23373 0.31336 -0.01838 35 1PY 0.25108 -0.25082 0.01336 0.19904 0.17582 36 1PZ 0.20018 -0.14295 0.26637 -0.02312 0.20985 37 13 O 1S 0.03442 0.18774 0.19317 0.07552 -0.10855 38 1PX 0.00670 0.01975 -0.20316 -0.01548 0.13273 39 1PY 0.11747 -0.12258 -0.20144 -0.11029 0.14661 40 1PZ 0.29356 0.29290 0.00957 0.01813 -0.10976 41 14 O 1S -0.02761 0.09103 0.05206 0.06797 0.02154 42 1PX 0.11592 0.36788 0.17174 0.17245 0.11056 43 1PY 0.05303 0.15281 -0.15263 -0.01201 0.09671 44 1PZ 0.39538 0.14782 -0.21845 -0.13225 -0.06237 45 15 C 1S -0.05814 0.05097 -0.01864 -0.01900 -0.01441 46 1PX 0.04021 -0.06830 -0.18110 0.38860 0.00207 47 1PY -0.23071 0.20257 -0.14956 -0.04102 -0.25602 48 1PZ 0.04849 -0.00238 0.20752 -0.10328 0.29688 49 16 H 1S -0.13684 0.09970 -0.16576 0.00597 -0.28033 50 17 H 1S -0.04663 0.07587 0.15588 -0.26658 0.09562 51 18 H 1S -0.04149 0.03219 -0.07017 0.15739 0.04161 52 19 C 1S -0.00332 0.05314 0.04084 0.02806 0.00056 53 1PX 0.08149 -0.07394 -0.24071 -0.14156 0.00289 54 1PY 0.03153 0.24712 -0.02684 0.09413 0.27809 55 1PZ 0.32550 0.20999 -0.08976 -0.06382 -0.08058 56 20 H 1S -0.08820 0.11533 0.05167 0.10289 0.20237 57 21 H 1S -0.12304 -0.09631 0.15877 0.04900 -0.11188 58 22 H 1S 0.20767 0.18388 -0.02616 -0.01421 -0.03732 21 22 23 24 25 O O O O O Eigenvalues -- -0.53520 -0.53246 -0.52269 -0.51832 -0.49779 1 1 C 1S -0.03154 -0.00727 -0.03212 0.04048 -0.05134 2 1PX 0.03246 0.02249 -0.18118 0.01416 -0.19745 3 1PY -0.07048 -0.00998 0.01488 -0.22310 -0.07347 4 1PZ -0.13638 0.03839 -0.00758 -0.05845 0.13323 5 2 C 1S -0.08094 0.03587 -0.01922 0.01691 0.05701 6 1PX 0.17205 0.03106 -0.11378 0.03479 0.09357 7 1PY -0.25819 0.20004 -0.09372 0.31215 0.03327 8 1PZ 0.10115 0.10886 0.09790 -0.12530 -0.02287 9 3 C 1S 0.03213 -0.01234 -0.02468 0.05676 -0.01606 10 1PX -0.06124 0.06760 0.03184 0.06648 -0.25356 11 1PY 0.23345 -0.02677 0.06828 -0.22618 -0.02426 12 1PZ -0.13087 0.14672 -0.03249 0.23680 0.16658 13 4 C 1S 0.00150 0.00546 0.06536 -0.05247 -0.00809 14 1PX 0.02943 -0.00262 0.01387 0.05489 0.28615 15 1PY 0.01808 -0.03311 0.12692 0.19940 -0.10244 16 1PZ -0.13382 0.06972 0.00291 0.19168 0.01814 17 5 H 1S 0.04561 0.00514 -0.14042 0.08743 -0.18662 18 6 H 1S -0.15094 0.08364 -0.12405 0.23243 0.08862 19 7 H 1S -0.14292 0.04976 -0.07475 0.23294 0.15433 20 8 H 1S 0.02748 0.00634 -0.05229 -0.21967 0.09431 21 9 C 1S 0.01053 -0.00545 0.00498 -0.03171 -0.01598 22 1PX 0.03350 0.03283 0.31013 0.05522 0.13454 23 1PY 0.11761 0.00374 0.05973 0.25512 -0.09905 24 1PZ 0.03422 -0.01379 -0.12531 0.02837 0.03740 25 10 C 1S 0.00690 0.00286 0.00499 0.00273 -0.01375 26 1PX -0.13135 0.14019 0.11709 -0.07036 -0.15083 27 1PY 0.06479 0.12646 -0.04061 -0.00345 0.11119 28 1PZ 0.12136 0.31288 -0.04409 -0.04164 -0.02182 29 11 O 1S -0.07389 0.00206 -0.00873 -0.08803 -0.04139 30 1PX -0.02632 0.05514 0.50856 -0.00685 0.21701 31 1PY 0.02647 0.01114 0.07326 0.23148 -0.21278 32 1PZ -0.18070 -0.01387 -0.24378 -0.28053 -0.09971 33 12 O 1S 0.02227 0.00194 0.00345 -0.01844 0.11918 34 1PX -0.04571 0.00699 -0.00027 -0.00819 -0.02038 35 1PY -0.10289 -0.00206 0.01104 -0.09663 -0.07075 36 1PZ -0.08062 -0.00301 -0.01288 -0.06042 -0.17082 37 13 O 1S -0.09202 0.01680 0.05594 -0.02368 0.00065 38 1PX 0.09202 0.14187 0.01007 -0.05010 -0.21841 39 1PY 0.22805 0.17441 -0.17697 0.05432 0.17253 40 1PZ 0.02435 0.49453 0.03265 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0.00000 0.85271 Gross orbital populations: 1 1 1 C 1S 1.12219 2 1PX 1.09168 3 1PY 0.99961 4 1PZ 1.06937 5 2 C 1S 1.12797 6 1PX 1.01044 7 1PY 1.07138 8 1PZ 1.09582 9 3 C 1S 1.11494 10 1PX 0.97220 11 1PY 1.00543 12 1PZ 0.95580 13 4 C 1S 1.10881 14 1PX 0.96029 15 1PY 1.04914 16 1PZ 0.94945 17 5 H 1S 0.80616 18 6 H 1S 0.78401 19 7 H 1S 0.82616 20 8 H 1S 0.83475 21 9 C 1S 1.08820 22 1PX 0.68085 23 1PY 0.82849 24 1PZ 0.76723 25 10 C 1S 1.08731 26 1PX 0.83906 27 1PY 0.74279 28 1PZ 0.69997 29 11 O 1S 1.85159 30 1PX 1.52017 31 1PY 1.77097 32 1PZ 1.34836 33 12 O 1S 1.85081 34 1PX 1.75145 35 1PY 1.29172 36 1PZ 1.54098 37 13 O 1S 1.85246 38 1PX 1.60078 39 1PY 1.58190 40 1PZ 1.47633 41 14 O 1S 1.85010 42 1PX 1.38819 43 1PY 1.43910 44 1PZ 1.75292 45 15 C 1S 1.10568 46 1PX 1.15349 47 1PY 0.78906 48 1PZ 1.13478 49 16 H 1S 0.84225 50 17 H 1S 0.85053 51 18 H 1S 0.84483 52 19 C 1S 1.10444 53 1PX 0.82514 54 1PY 1.11114 55 1PZ 1.13630 56 20 H 1S 0.84371 57 21 H 1S 0.84862 58 22 H 1S 0.85271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282855 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305615 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067685 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.806156 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.784005 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834746 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.364766 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.369128 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.491093 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.434962 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.511471 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.430308 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.183006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842248 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850531 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844828 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.177023 0.000000 0.000000 0.000000 20 H 0.000000 0.843707 0.000000 0.000000 21 H 0.000000 0.000000 0.848622 0.000000 22 H 0.000000 0.000000 0.000000 0.852709 Mulliken charges: 1 1 C -0.282855 2 C -0.305615 3 C -0.048380 4 C -0.067685 5 H 0.193844 6 H 0.215995 7 H 0.173841 8 H 0.165254 9 C 0.635234 10 C 0.630872 11 O -0.491093 12 O -0.434962 13 O -0.511471 14 O -0.430308 15 C -0.183006 16 H 0.157752 17 H 0.149469 18 H 0.155172 19 C -0.177023 20 H 0.156293 21 H 0.151378 22 H 0.147291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089011 2 C -0.089620 3 C 0.125462 4 C 0.097570 9 C 0.635234 10 C 0.630872 11 O -0.491093 12 O -0.434962 13 O -0.511471 14 O -0.430308 15 C 0.279387 19 C 0.277940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1281 Y= 0.6659 Z= -2.2863 Tot= 2.3847 N-N= 4.104618511017D+02 E-N=-7.365172950483D+02 KE=-3.930878808325D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188784 -0.970854 2 O -1.182471 -0.971447 3 O -1.126369 -0.921490 4 O -1.122710 -0.914612 5 O -1.081536 -1.052531 6 O -1.021925 -0.973327 7 O -0.967142 -0.907550 8 O -0.937022 -0.898540 9 O -0.870876 -0.836935 10 O -0.815904 -0.741537 11 O -0.752290 -0.659311 12 O -0.707740 -0.661730 13 O -0.678749 -0.579152 14 O -0.639165 -0.533049 15 O -0.633756 -0.524601 16 O -0.616463 -0.498283 17 O -0.615585 -0.492922 18 O -0.606489 -0.512206 19 O -0.588917 -0.530703 20 O -0.554468 -0.491109 21 O -0.535201 -0.470171 22 O -0.532457 -0.466774 23 O -0.522690 -0.450908 24 O -0.518321 -0.475074 25 O -0.497790 -0.445601 26 O -0.484252 -0.395157 27 O -0.473679 -0.393826 28 O -0.444102 -0.417020 29 O -0.421741 -0.282604 30 O -0.419422 -0.281000 31 O -0.411468 -0.258296 32 O -0.407545 -0.261881 33 O -0.396760 -0.384192 34 V -0.034893 -0.292189 35 V 0.003242 -0.254633 36 V 0.020551 -0.206755 37 V 0.041901 -0.199627 38 V 0.045647 -0.193421 39 V 0.049345 -0.217936 40 V 0.100698 -0.183300 41 V 0.106454 -0.172360 42 V 0.122359 -0.118360 43 V 0.125410 -0.109057 44 V 0.134990 -0.173553 45 V 0.158101 -0.126175 46 V 0.162898 -0.119498 47 V 0.169395 -0.127211 48 V 0.171971 -0.202721 49 V 0.183134 -0.237690 50 V 0.184581 -0.231034 51 V 0.188564 -0.251878 52 V 0.189625 -0.244243 53 V 0.190388 -0.236294 54 V 0.191268 -0.245873 55 V 0.191633 -0.227390 56 V 0.204591 -0.271452 57 V 0.205400 -0.267746 58 V 0.210822 -0.249437 Total kinetic energy from orbitals=-3.930878808325D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H10O4|SJP115|22-Mar-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.3642333938,1.359963203 5,-0.1332844596|C,0.66613565,0.5828728256,-0.4158004741|C,0.1046485631 ,1.7195187073,0.0125130984|C,-1.2747807321,2.1142774004,-0.3000382894| H,-3.369031599,1.724262975,-0.3749549675|H,0.1266802533,-0.1657205072, -1.0143288069|H,0.6695849135,2.4456995978,0.6164436173|H,-1.3667392454 ,3.1395200196,-0.6865132339|C,-2.3694844118,-0.0131812592,0.4257984827 |C,2.0704224628,0.2596750028,-0.0921743462|O,-2.7220589275,-0.38224763 59,1.5188570265|O,-1.9352504151,-0.8943619426,-0.5430173432|O,2.918129 8886,0.9407009642,0.4386967885|O,2.3312667198,-1.0296655425,-0.5090417 557|C,-1.8785461722,-2.2999313209,-0.1760280654|H,-1.8676352837,-2.804 9528032,-1.1475602327|H,-0.9535157176,-2.4701175493,0.3838502961|H,-2. 7534792153,-2.5794430669,0.4210394757|C,3.6727957332,-1.5302965629,-0. 2637202001|H,3.6739078188,-2.4842908738,-0.8009053274|H,4.4138739597,- 0.8315735427,-0.666101983|H,3.8133981504,-1.6648260896,0.8131877||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.2249785|RMSD=5.501e-009|RMSF=4.26 1e-006|Dipole=-0.1339368,-0.2279032,-0.9002005|PG=C01 [X(C8H10O4)]||@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 10:10:27 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3642333938,1.3599632035,-0.1332844596 C,0,0.66613565,0.5828728256,-0.4158004741 C,0,0.1046485631,1.7195187073,0.0125130984 C,0,-1.2747807321,2.1142774004,-0.3000382894 H,0,-3.369031599,1.724262975,-0.3749549675 H,0,0.1266802533,-0.1657205072,-1.0143288069 H,0,0.6695849135,2.4456995978,0.6164436173 H,0,-1.3667392454,3.1395200196,-0.6865132339 C,0,-2.3694844118,-0.0131812592,0.4257984827 C,0,2.0704224628,0.2596750028,-0.0921743462 O,0,-2.7220589275,-0.3822476359,1.5188570265 O,0,-1.9352504151,-0.8943619426,-0.5430173432 O,0,2.9181298886,0.9407009642,0.4386967885 O,0,2.3312667198,-1.0296655425,-0.5090417557 C,0,-1.8785461722,-2.2999313209,-0.1760280654 H,0,-1.8676352837,-2.8049528032,-1.1475602327 H,0,-0.9535157176,-2.4701175493,0.3838502961 H,0,-2.7534792153,-2.5794430669,0.4210394757 C,0,3.6727957332,-1.5302965629,-0.2637202001 H,0,3.6739078188,-2.4842908738,-0.8009053274 H,0,4.4138739597,-0.8315735427,-0.666101983 H,0,3.8133981504,-1.6648260896,0.8131877 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3356 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0958 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4826 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3382 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0998 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4769 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4685 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0995 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2064 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3797 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.2101 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3799 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.4538 calculate D2E/DX2 analytically ! ! R15 R(14,19) 1.4528 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.095 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0946 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0948 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0951 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 122.1876 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 124.9644 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 112.8195 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.1285 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 120.9782 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 115.8918 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.6677 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 121.3806 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 114.9368 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 126.0061 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.1526 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 113.8313 calculate D2E/DX2 analytically ! ! A13 A(1,9,11) 128.7601 calculate D2E/DX2 analytically ! ! A14 A(1,9,12) 109.0024 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 122.1966 calculate D2E/DX2 analytically ! ! A16 A(2,10,13) 129.7237 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 108.5424 calculate D2E/DX2 analytically ! ! A18 A(13,10,14) 121.7334 calculate D2E/DX2 analytically ! ! A19 A(9,12,15) 116.9041 calculate D2E/DX2 analytically ! ! A20 A(10,14,19) 116.4568 calculate D2E/DX2 analytically ! ! A21 A(12,15,16) 102.8455 calculate D2E/DX2 analytically ! ! A22 A(12,15,17) 108.2043 calculate D2E/DX2 analytically ! ! A23 A(12,15,18) 110.6778 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 111.9436 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 111.9529 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 110.8854 calculate D2E/DX2 analytically ! ! A27 A(14,19,20) 102.6126 calculate D2E/DX2 analytically ! ! A28 A(14,19,21) 110.0582 calculate D2E/DX2 analytically ! ! A29 A(14,19,22) 109.0978 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 112.0231 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 112.0605 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 110.6747 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 179.0966 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 0.3205 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 1.1786 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -177.5976 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,11) 105.015 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,12) -77.3048 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,11) -73.0734 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,12) 104.6067 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) -1.9304 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,7) 179.5483 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) 178.5345 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,7) 0.0132 calculate D2E/DX2 analytically ! ! D13 D(3,2,10,13) -7.7082 calculate D2E/DX2 analytically ! ! D14 D(3,2,10,14) 172.5355 calculate D2E/DX2 analytically ! ! D15 D(6,2,10,13) 172.7245 calculate D2E/DX2 analytically ! ! D16 D(6,2,10,14) -7.0317 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,1) 51.0326 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -130.1242 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) -130.3596 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,8) 48.4836 calculate D2E/DX2 analytically ! ! D21 D(1,9,12,15) -179.7671 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,15) -1.9047 calculate D2E/DX2 analytically ! ! D23 D(2,10,14,19) -179.5825 calculate D2E/DX2 analytically ! ! D24 D(13,10,14,19) 0.638 calculate D2E/DX2 analytically ! ! D25 D(9,12,15,16) 160.6016 calculate D2E/DX2 analytically ! ! D26 D(9,12,15,17) -80.8127 calculate D2E/DX2 analytically ! ! D27 D(9,12,15,18) 40.8721 calculate D2E/DX2 analytically ! ! D28 D(10,14,19,20) -172.0553 calculate D2E/DX2 analytically ! ! D29 D(10,14,19,21) -52.6646 calculate D2E/DX2 analytically ! ! D30 D(10,14,19,22) 68.9478 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 -2.364233 1.359963 -0.133284 2 6 0 0.666136 0.582873 -0.415800 3 6 0 0.104649 1.719519 0.012513 4 6 0 -1.274781 2.114277 -0.300038 5 1 0 -3.369032 1.724263 -0.374955 6 1 0 0.126680 -0.165721 -1.014329 7 1 0 0.669585 2.445700 0.616444 8 1 0 -1.366739 3.139520 -0.686513 9 6 0 -2.369484 -0.013181 0.425798 10 6 0 2.070422 0.259675 -0.092174 11 8 0 -2.722059 -0.382248 1.518857 12 8 0 -1.935250 -0.894362 -0.543017 13 8 0 2.918130 0.940701 0.438697 14 8 0 2.331267 -1.029666 -0.509042 15 6 0 -1.878546 -2.299931 -0.176028 16 1 0 -1.867635 -2.804953 -1.147560 17 1 0 -0.953516 -2.470118 0.383850 18 1 0 -2.753479 -2.579443 0.421039 19 6 0 3.672796 -1.530297 -0.263720 20 1 0 3.673908 -2.484291 -0.800905 21 1 0 4.413874 -0.831574 -0.666102 22 1 0 3.813398 -1.664826 0.813188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141150 0.000000 3 C 2.499183 1.338164 0.000000 4 C 1.335554 2.475027 1.468451 0.000000 5 H 1.095782 4.193687 3.495226 2.131575 0.000000 6 H 3.051000 1.099836 2.146862 2.769963 4.025026 7 H 3.308318 2.129710 1.100556 2.174934 4.220636 8 H 2.113736 3.277546 2.161024 1.099519 2.471679 9 C 1.482608 3.206019 3.048670 2.500259 2.158475 10 C 4.569299 1.476893 2.450790 3.830554 5.640270 11 O 2.427532 4.019231 3.831027 3.411104 2.905595 12 O 2.331070 2.994264 3.361871 3.089849 2.990179 13 O 5.329757 2.435094 2.950232 4.416278 6.387832 14 O 5.281973 2.319835 3.576012 4.788699 6.332101 15 C 3.692228 3.852721 4.486044 4.457034 4.295958 16 H 4.315309 4.293347 5.070159 5.026788 4.833726 17 H 4.114252 3.547318 4.337125 4.646245 4.899319 18 H 3.997213 4.732263 5.178500 4.973682 4.419773 19 C 6.694500 3.678127 4.834178 6.145140 7.758342 20 H 7.189100 4.313061 5.574341 6.774010 8.215617 21 H 7.143491 4.013583 5.053515 6.416606 8.196992 22 H 6.943219 4.058057 5.084259 6.435096 8.030249 6 7 8 9 10 6 H 0.000000 7 H 3.126288 0.000000 8 H 3.641755 2.515094 0.000000 9 C 2.885840 3.913871 3.490310 0.000000 10 C 2.193049 2.691317 4.523365 4.478339 0.000000 11 O 3.818276 4.507204 4.370743 1.206356 5.096603 12 O 2.237099 4.391529 4.076273 1.379726 4.192908 13 O 3.335812 2.711562 4.945807 5.372981 1.210053 14 O 2.421140 4.013236 5.575738 4.899411 1.379934 15 C 3.046069 5.444446 5.487274 2.415045 4.706694 16 H 3.310679 6.092499 5.983328 3.243655 5.100400 17 H 2.903786 5.182067 5.725772 2.836065 4.101533 18 H 4.022643 6.083388 5.988010 2.594836 5.620855 19 C 3.873037 5.059892 6.883520 6.267872 2.408532 20 H 4.243129 5.944715 7.553043 6.643326 3.256196 21 H 4.352545 5.138593 7.013237 6.919246 2.648015 22 H 4.379386 5.178677 7.222511 6.411399 2.749791 11 12 13 14 15 11 O 0.000000 12 O 2.265536 0.000000 13 O 5.893104 5.280769 0.000000 14 O 5.483395 4.268797 2.263838 0.000000 15 C 2.694747 1.453796 5.821313 4.409875 0.000000 16 H 3.702610 2.005094 6.280898 4.603274 1.095007 17 H 2.962294 2.075064 5.160071 3.696208 1.094581 18 H 2.456391 2.106752 6.675243 5.396434 1.095502 19 C 6.737193 5.650894 2.677450 1.452761 5.605125 20 H 7.120974 5.835841 3.719998 2.000951 5.590546 21 H 7.476462 6.350628 2.568811 2.097894 6.480031 22 H 6.697401 5.956498 2.780381 2.085290 5.812068 16 17 18 19 20 16 H 0.000000 17 H 1.814648 0.000000 18 H 1.815511 1.803664 0.000000 19 C 5.753460 4.765015 6.547260 0.000000 20 H 5.561627 4.776703 6.543203 1.094840 0.000000 21 H 6.601771 5.709299 7.457069 1.095136 1.815818 22 H 6.117071 4.853483 6.641851 1.094348 1.815565 21 22 21 H 0.000000 22 H 1.800883 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 2.441328 -1.196709 -0.331348 2 6 0 -0.653955 -0.663922 -0.378040 3 6 0 0.025971 -1.761587 -0.026590 4 6 0 1.406622 -2.033262 -0.446523 5 1 0 3.452157 -1.470693 -0.653676 6 1 0 -0.220443 0.142091 -0.987998 7 1 0 -0.434282 -2.547508 0.591244 8 1 0 1.552433 -3.036853 -0.871358 9 6 0 2.376681 0.156884 0.270097 10 6 0 -2.052797 -0.465877 0.052346 11 8 0 2.775994 0.524486 1.347461 12 8 0 1.804991 1.024852 -0.637342 13 8 0 -2.803035 -1.228097 0.618378 14 8 0 -2.445225 0.808302 -0.303582 15 6 0 1.662386 2.410764 -0.222091 16 1 0 1.541490 2.938821 -1.173711 17 1 0 0.769206 2.489456 0.405718 18 1 0 2.552662 2.745232 0.321660 19 6 0 -3.801488 1.190353 0.050113 20 1 0 -3.917462 2.154970 -0.454604 21 1 0 -4.511172 0.444060 -0.322335 22 1 0 -3.874878 1.284214 1.137956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4141925 0.5300985 0.4214835 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.613441741058 -2.261451436438 -0.626156115103 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.235796395740 -1.254631493964 -0.714392185933 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.049078089045 -3.328916414755 -0.050247038321 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.658129841794 -3.842307435997 -0.843806795779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 6.523631753954 -2.779207809164 -1.235267865240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.416576647973 0.268513592424 -1.867046471350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.820674127463 -4.814092668890 1.117289451929 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.933672426539 -5.738820714889 -1.646628576720 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 4.491275534843 0.296467568537 0.510408864356 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -3.879224189660 -0.880380556586 0.098919446268 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 5.245868373574 0.991134818485 2.546331899204 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 3.410939506082 1.936689972946 -1.204401898398 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 -5.296967627214 -2.320767740838 1.168565599212 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 -4.620805692031 1.527469038865 -0.573687678036 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 3.141454891547 4.555684063069 -0.419690903113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 2.912993071055 5.553566891165 -2.217991890081 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 1.453588257438 4.704390674362 0.766696738428 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 4.823832352269 5.187736696420 0.607848508092 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 -7.183771915210 2.249441743157 0.094700357096 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -7.402931085463 4.072302186471 -0.859077670882 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -8.524880112034 0.839152622664 -0.609124675449 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -7.322457957668 2.426813591635 2.150425298586 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4618511017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224978503508 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.07D-01 Max=3.68D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.42D-02 Max=3.14D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=7.23D-03 Max=5.09D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.56D-03 Max=9.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=3.29D-04 Max=2.03D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=4.87D-05 Max=2.81D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 68 RMS=7.79D-06 Max=7.79D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.42D-06 Max=8.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.26D-07 Max=2.01D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.65D-08 Max=2.45D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=5.36D-09 Max=4.17D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.49 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18878 -1.18247 -1.12637 -1.12271 -1.08154 Alpha occ. eigenvalues -- -1.02192 -0.96714 -0.93702 -0.87088 -0.81590 Alpha occ. eigenvalues -- -0.75229 -0.70774 -0.67875 -0.63916 -0.63376 Alpha occ. eigenvalues -- -0.61646 -0.61558 -0.60649 -0.58892 -0.55447 Alpha occ. eigenvalues -- -0.53520 -0.53246 -0.52269 -0.51832 -0.49779 Alpha occ. eigenvalues -- -0.48425 -0.47368 -0.44410 -0.42174 -0.41942 Alpha occ. eigenvalues -- -0.41147 -0.40754 -0.39676 Alpha virt. eigenvalues -- -0.03489 0.00324 0.02055 0.04190 0.04565 Alpha virt. eigenvalues -- 0.04934 0.10070 0.10645 0.12236 0.12541 Alpha virt. eigenvalues -- 0.13499 0.15810 0.16290 0.16940 0.17197 Alpha virt. eigenvalues -- 0.18313 0.18458 0.18856 0.18962 0.19039 Alpha virt. eigenvalues -- 0.19127 0.19163 0.20459 0.20540 0.21082 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18878 -1.18247 -1.12637 -1.12271 -1.08154 1 1 C 1S 0.10661 -0.00058 0.07871 -0.02176 0.39065 2 1PX 0.00161 -0.00162 -0.03883 0.01031 -0.13100 3 1PY 0.07974 0.00084 0.02868 0.00355 -0.05228 4 1PZ 0.05249 0.00033 -0.02269 -0.00010 0.00586 5 2 C 1S 0.01233 0.11844 0.05814 -0.00114 0.33886 6 1PX 0.00754 -0.08730 0.01796 -0.02999 0.07382 7 1PY -0.00077 -0.01501 -0.00595 0.06255 -0.09581 8 1PZ 0.00129 0.03972 0.00094 -0.01717 0.03028 9 3 C 1S 0.01606 0.05465 0.06396 -0.06215 0.44813 10 1PX 0.00838 -0.03764 0.01196 0.00639 0.06325 11 1PY 0.00720 0.02093 0.01648 -0.00369 0.06845 12 1PZ -0.00056 0.00211 -0.01030 0.00098 -0.05281 13 4 C 1S 0.02661 0.00363 0.07283 -0.03710 0.48039 14 1PX 0.01033 -0.00774 -0.00058 0.00924 -0.01275 15 1PY 0.02440 0.00213 0.02888 -0.00614 0.10192 16 1PZ 0.01240 0.00161 -0.00036 -0.00420 0.03615 17 5 H 1S 0.03666 -0.00076 0.01956 -0.00604 0.12535 18 6 H 1S 0.00974 0.02656 0.03791 0.02045 0.12462 19 7 H 1S 0.00372 0.02983 0.01844 -0.02904 0.15132 20 8 H 1S 0.00288 0.00093 0.02114 -0.01288 0.16584 21 9 C 1S 0.49928 0.00140 0.09683 -0.00729 0.11587 22 1PX 0.07462 -0.00127 -0.16168 0.00463 -0.01688 23 1PY 0.13797 0.00067 0.10874 0.00520 -0.16021 24 1PZ 0.23092 -0.00061 -0.30730 0.00926 -0.05271 25 10 C 1S 0.00018 0.50207 0.01044 0.06749 0.08146 26 1PX 0.00371 -0.20640 0.02026 0.00310 0.12456 27 1PY 0.00074 -0.12528 0.01017 0.33843 0.02541 28 1PZ -0.00115 0.12316 -0.01055 -0.13341 -0.05197 29 11 O 1S 0.65606 0.00013 -0.34142 0.01054 -0.06193 30 1PX -0.11585 -0.00038 0.00645 -0.00006 -0.00160 31 1PY -0.08886 0.00013 0.07443 0.00014 -0.04223 32 1PZ -0.30673 -0.00033 0.05202 -0.00119 -0.00371 33 12 O 1S 0.24067 0.00385 0.75544 -0.00989 -0.15420 34 1PX 0.06480 -0.00042 0.05380 -0.00253 -0.00108 35 1PY -0.01708 0.00003 0.02477 0.00403 -0.11833 36 1PZ 0.14452 0.00087 0.15418 -0.00250 -0.02588 37 13 O 1S -0.00369 0.64421 -0.02502 -0.33667 -0.11924 38 1PX -0.00033 0.19882 -0.00115 -0.09453 0.01235 39 1PY -0.00107 0.22275 -0.00430 -0.00591 -0.02063 40 1PZ 0.00066 -0.15805 0.00232 0.03583 0.00475 41 14 O 1S -0.00065 0.25766 0.01463 0.76164 0.03291 42 1PX 0.00123 -0.04441 0.00618 -0.09463 0.04534 43 1PY 0.00005 -0.14054 -0.00534 -0.11378 -0.03092 44 1PZ -0.00032 0.07135 0.00013 0.08005 -0.00389 45 15 C 1S 0.09592 0.00158 0.23870 0.00063 -0.13277 46 1PX 0.02256 -0.00016 0.02290 -0.00075 -0.01015 47 1PY -0.06960 -0.00094 -0.16591 0.00142 0.05040 48 1PZ 0.01381 -0.00011 -0.03248 0.00018 0.01472 49 16 H 1S 0.02307 0.00059 0.08215 0.00054 -0.05178 50 17 H 1S 0.03897 0.00098 0.08622 0.00109 -0.04752 51 18 H 1S 0.05234 0.00053 0.08560 0.00024 -0.05254 52 19 C 1S -0.00091 0.10291 -0.00121 0.25178 -0.03289 53 1PX -0.00034 0.05887 0.00158 0.15977 -0.00204 54 1PY 0.00026 -0.05242 -0.00035 -0.06140 0.00103 55 1PZ 0.00006 -0.00178 -0.00036 -0.03510 0.00064 56 20 H 1S -0.00028 0.02464 -0.00054 0.08737 -0.01356 57 21 H 1S -0.00041 0.05129 -0.00081 0.09090 -0.01439 58 22 H 1S -0.00035 0.04556 -0.00064 0.09086 -0.01370 6 7 8 9 10 O O O O O Eigenvalues -- -1.02192 -0.96714 -0.93702 -0.87088 -0.81590 1 1 C 1S -0.37931 -0.09381 0.23232 0.25697 -0.04868 2 1PX 0.03486 -0.06650 -0.03095 0.11265 0.05503 3 1PY -0.00655 -0.14769 -0.13569 0.13840 0.26533 4 1PZ -0.00598 -0.02234 -0.02119 0.03655 0.09188 5 2 C 1S 0.44362 -0.04130 -0.17929 0.23031 -0.03802 6 1PX -0.05493 0.13587 -0.07656 -0.11174 0.19072 7 1PY -0.04505 -0.11387 0.10586 0.07425 -0.15133 8 1PZ 0.04386 0.00280 -0.02552 0.01174 0.01790 9 3 C 1S 0.25242 0.24426 -0.19706 -0.19379 0.23354 10 1PX -0.15660 0.07018 0.11010 -0.15459 -0.05169 11 1PY 0.10931 -0.03986 -0.07057 0.14700 0.01814 12 1PZ -0.01569 -0.01930 0.00334 0.00668 0.02229 13 4 C 1S -0.19644 0.22045 0.21223 -0.24423 -0.20981 14 1PX -0.17049 -0.09487 0.15896 0.16804 -0.18561 15 1PY -0.05728 -0.03932 0.00967 0.10968 0.06018 16 1PZ 0.00157 0.01418 -0.01316 -0.00710 0.06269 17 5 H 1S -0.15031 -0.04779 0.10998 0.14385 -0.04623 18 6 H 1S 0.15461 -0.03281 -0.04549 0.10194 -0.04036 19 7 H 1S 0.10060 0.10221 -0.08310 -0.10537 0.11572 20 8 H 1S -0.07297 0.10649 0.10297 -0.14884 -0.15160 21 9 C 1S -0.18789 -0.21942 -0.08955 0.17458 0.25854 22 1PX 0.01824 0.03179 0.04767 0.04024 -0.00807 23 1PY 0.13021 0.04534 -0.08659 -0.18117 -0.08210 24 1PZ 0.12309 0.14420 0.07041 -0.06262 -0.08509 25 10 C 1S 0.22745 -0.20111 0.08657 0.14976 -0.24678 26 1PX 0.22221 -0.06986 -0.05596 0.15798 -0.09472 27 1PY 0.04256 -0.09605 0.10663 -0.04787 -0.03420 28 1PZ -0.09548 0.06464 -0.02393 -0.03828 0.05535 29 11 O 1S 0.12089 0.11828 0.02202 -0.16160 -0.23220 30 1PX -0.00031 0.00793 0.01571 0.00386 -0.03720 31 1PY 0.03893 0.02940 -0.01091 -0.06624 -0.05106 32 1PZ 0.02388 0.04922 0.02943 -0.05583 -0.12447 33 12 O 1S 0.01194 -0.05685 -0.12467 -0.20594 -0.23050 34 1PX -0.05217 -0.08224 -0.06403 0.00425 0.07426 35 1PY 0.15988 0.28400 0.24087 0.02409 -0.10755 36 1PZ -0.01271 -0.03233 -0.03199 0.01893 0.10577 37 13 O 1S -0.18428 0.08146 0.00868 -0.12715 0.18481 38 1PX 0.05376 -0.03501 -0.00286 0.06207 -0.07128 39 1PY -0.01343 -0.02972 0.03720 0.00887 -0.07911 40 1PZ -0.01316 0.02484 -0.01439 -0.02662 0.06134 41 14 O 1S -0.02122 -0.04154 0.11223 -0.21235 0.24819 42 1PX 0.17408 -0.22899 0.18849 -0.03309 -0.05928 43 1PY -0.11639 0.18141 -0.15529 -0.00065 0.15409 44 1PZ -0.01795 0.01422 -0.00927 0.01323 -0.03572 45 15 C 1S 0.16650 0.37509 0.40421 0.28246 0.19681 46 1PX -0.00474 -0.00963 -0.01359 -0.01513 0.00169 47 1PY -0.02184 -0.00103 0.03719 0.10486 0.13691 48 1PZ -0.01445 -0.02424 -0.01565 0.02604 0.07475 49 16 H 1S 0.07449 0.17757 0.19840 0.14643 0.09365 50 17 H 1S 0.07157 0.16271 0.18297 0.14889 0.11985 51 18 H 1S 0.06557 0.15656 0.17601 0.14413 0.13351 52 19 C 1S -0.20851 0.37177 -0.38928 0.28807 -0.20731 53 1PX -0.03196 0.01307 0.02296 -0.10238 0.15769 54 1PY 0.00138 0.02121 -0.03357 0.03412 -0.00972 55 1PZ 0.01181 -0.01315 0.00450 0.02525 -0.05442 56 20 H 1S -0.09179 0.17728 -0.19241 0.14867 -0.09851 57 21 H 1S -0.08472 0.15570 -0.17000 0.14856 -0.13803 58 22 H 1S -0.08492 0.15907 -0.17404 0.15006 -0.13282 11 12 13 14 15 O O O O O Eigenvalues -- -0.75229 -0.70774 -0.67875 -0.63916 -0.63376 1 1 C 1S 0.20619 0.16020 0.01421 0.08934 0.06904 2 1PX 0.09728 0.24989 0.13020 0.23560 -0.23910 3 1PY -0.07334 0.09632 -0.18097 -0.07768 -0.05834 4 1PZ -0.04590 0.05631 -0.13069 -0.20099 -0.02085 5 2 C 1S 0.23397 -0.21821 0.00626 0.04572 -0.08179 6 1PX 0.12636 -0.10633 -0.26048 0.19983 0.04862 7 1PY -0.00710 -0.22917 -0.09653 -0.09282 -0.15089 8 1PZ -0.04000 0.17240 0.11798 -0.04869 0.14825 9 3 C 1S -0.08209 0.23556 -0.05094 0.08789 0.01749 10 1PX -0.14855 -0.14796 -0.19070 -0.10220 -0.05343 11 1PY 0.23360 -0.20335 -0.10936 0.10010 0.13326 12 1PZ -0.04793 0.18266 0.07859 -0.05693 0.06080 13 4 C 1S -0.14095 -0.16262 0.05307 -0.08236 -0.05732 14 1PX 0.18852 -0.04611 0.17467 0.03087 0.12618 15 1PY 0.13172 -0.02282 -0.20838 -0.00358 0.30133 16 1PZ -0.02557 0.08708 -0.10777 -0.09593 0.07166 17 5 H 1S 0.16525 0.19003 0.13055 0.23362 -0.09396 18 6 H 1S 0.14898 -0.27593 -0.14783 0.03007 -0.13773 19 7 H 1S -0.11131 0.29258 0.10325 0.00215 -0.02002 20 8 H 1S -0.11685 -0.08553 0.18637 -0.01253 -0.21859 21 9 C 1S -0.17482 -0.02775 -0.01616 -0.11917 -0.10076 22 1PX 0.06553 0.18144 0.04700 0.12919 -0.24408 23 1PY -0.12729 -0.20892 0.24701 0.19514 0.02032 24 1PZ 0.04845 0.00034 -0.06941 -0.20976 -0.04957 25 10 C 1S -0.20584 0.08842 0.06225 -0.09807 0.06878 26 1PX 0.07771 -0.04330 0.22861 -0.17146 -0.06440 27 1PY -0.11688 0.00251 -0.22622 0.16820 -0.06329 28 1PZ 0.01770 0.03622 0.00437 -0.01719 0.15429 29 11 O 1S 0.18250 0.03020 -0.02784 0.20466 0.23396 30 1PX 0.08163 0.13172 0.02570 0.22205 -0.08901 31 1PY -0.04161 -0.12879 0.17092 0.26476 0.13171 32 1PZ 0.14266 0.02975 -0.08167 0.10785 0.29706 33 12 O 1S 0.19062 0.14929 -0.10095 -0.03205 0.00409 34 1PX -0.13285 -0.00218 0.21857 0.27504 -0.10853 35 1PY 0.16481 0.21060 -0.07207 -0.15721 -0.21449 36 1PZ -0.19768 -0.21638 0.16312 -0.00043 0.07999 37 13 O 1S 0.21806 -0.18824 -0.07233 0.08804 -0.25623 38 1PX -0.04232 0.09103 0.21702 -0.22321 0.19433 39 1PY -0.16001 0.09036 -0.11928 0.05218 0.20104 40 1PZ 0.07768 -0.05197 -0.03030 0.04800 -0.05668 41 14 O 1S 0.20713 -0.04167 0.13406 -0.07389 -0.05036 42 1PX -0.08070 -0.03186 -0.08642 0.02730 -0.19840 43 1PY 0.28174 -0.08972 0.29664 -0.23175 0.04444 44 1PZ -0.08161 0.06006 -0.08430 0.06728 0.16212 45 15 C 1S -0.08501 -0.03804 0.00613 0.02956 0.03697 46 1PX -0.03449 0.01824 0.11531 0.16759 -0.08797 47 1PY -0.11443 -0.09302 0.04431 0.14729 0.09711 48 1PZ -0.12731 -0.16622 0.12528 0.09703 0.13775 49 16 H 1S -0.00681 0.03798 -0.05985 -0.00452 -0.02095 50 17 H 1S -0.06993 -0.09225 -0.01043 -0.02841 0.11953 51 18 H 1S -0.11246 -0.07848 0.10875 0.16705 0.03787 52 19 C 1S -0.09173 -0.00831 -0.02849 0.00457 -0.05171 53 1PX 0.16052 -0.00316 0.15989 -0.10705 0.17451 54 1PY 0.05125 -0.04187 0.11971 -0.14674 -0.05958 55 1PZ -0.08060 0.02392 -0.10561 0.08764 0.03171 56 20 H 1S -0.00713 -0.03354 0.06988 -0.09971 -0.08415 57 21 H 1S -0.10767 0.00762 -0.10831 0.09309 -0.08320 58 22 H 1S -0.09383 0.00705 -0.08006 0.05486 -0.01966 16 17 18 19 20 O O O O O Eigenvalues -- -0.61646 -0.61558 -0.60649 -0.58892 -0.55447 1 1 C 1S 0.02218 -0.00352 0.10007 0.02717 0.07290 2 1PX 0.04508 -0.02206 0.03054 -0.33128 0.19187 3 1PY -0.15046 0.10552 -0.13908 -0.06102 0.09822 4 1PZ -0.02060 0.02992 -0.00943 0.06513 -0.00178 5 2 C 1S 0.03262 -0.04847 -0.05551 -0.05752 -0.04446 6 1PX 0.11492 -0.12832 -0.06557 -0.06838 0.06994 7 1PY -0.02902 0.14691 -0.06943 -0.05821 0.16196 8 1PZ 0.11362 0.07663 0.06211 0.11481 -0.11568 9 3 C 1S 0.01343 0.01236 0.08604 0.01564 0.05113 10 1PX -0.07320 0.05396 -0.17807 0.06351 0.28593 11 1PY 0.11929 -0.17014 -0.10394 0.07904 -0.06369 12 1PZ 0.04309 0.13021 0.17356 0.06499 -0.06465 13 4 C 1S -0.02264 0.00419 -0.09917 0.01542 -0.02458 14 1PX 0.11224 -0.06430 0.15581 0.06849 -0.27707 15 1PY 0.01592 -0.03347 0.06917 0.37043 0.11138 16 1PZ 0.00269 0.04673 0.07000 0.16302 0.10617 17 5 H 1S 0.06566 -0.03706 0.09298 -0.19401 0.14992 18 6 H 1S -0.01875 0.00194 -0.07928 -0.13397 0.11118 19 7 H 1S -0.01413 0.12191 0.20503 -0.02762 -0.04959 20 8 H 1S -0.01306 0.00709 -0.09727 -0.26620 -0.14317 21 9 C 1S 0.01538 -0.02679 -0.04567 -0.02547 -0.05743 22 1PX 0.00819 -0.04450 -0.21887 0.06968 0.09395 23 1PY 0.11240 -0.09044 0.04768 0.05464 -0.02186 24 1PZ 0.14360 -0.12729 0.09588 -0.01064 -0.08883 25 10 C 1S -0.04385 -0.00683 -0.06465 0.01470 0.05766 26 1PX 0.04469 0.22954 0.01002 0.07085 -0.07163 27 1PY 0.17122 0.11485 0.06538 0.00894 -0.03397 28 1PZ 0.28484 0.14164 -0.17460 -0.05533 0.03427 29 11 O 1S -0.21312 0.20932 -0.00027 -0.01857 0.08221 30 1PX -0.12685 0.09060 -0.21970 0.05157 0.19798 31 1PY -0.00126 0.01965 0.05200 0.07709 0.11111 32 1PZ -0.21874 0.22980 0.09206 -0.04978 0.09596 33 12 O 1S -0.09182 0.07927 -0.05374 -0.05090 -0.07270 34 1PX -0.01198 -0.02052 -0.23373 0.31336 -0.01838 35 1PY 0.25108 -0.25082 0.01336 0.19904 0.17582 36 1PZ 0.20018 -0.14295 0.26637 -0.02312 0.20985 37 13 O 1S 0.03442 0.18774 0.19317 0.07552 -0.10855 38 1PX 0.00670 0.01975 -0.20316 -0.01548 0.13273 39 1PY 0.11747 -0.12258 -0.20144 -0.11029 0.14661 40 1PZ 0.29356 0.29290 0.00957 0.01813 -0.10976 41 14 O 1S -0.02761 0.09103 0.05206 0.06797 0.02154 42 1PX 0.11592 0.36788 0.17174 0.17245 0.11056 43 1PY 0.05303 0.15281 -0.15263 -0.01201 0.09671 44 1PZ 0.39538 0.14782 -0.21845 -0.13225 -0.06237 45 15 C 1S -0.05814 0.05097 -0.01864 -0.01900 -0.01441 46 1PX 0.04021 -0.06830 -0.18110 0.38860 0.00207 47 1PY -0.23071 0.20257 -0.14956 -0.04102 -0.25602 48 1PZ 0.04849 -0.00238 0.20752 -0.10328 0.29688 49 16 H 1S -0.13684 0.09970 -0.16576 0.00597 -0.28033 50 17 H 1S -0.04663 0.07587 0.15588 -0.26658 0.09562 51 18 H 1S -0.04149 0.03219 -0.07017 0.15739 0.04161 52 19 C 1S -0.00332 0.05314 0.04084 0.02806 0.00056 53 1PX 0.08149 -0.07394 -0.24071 -0.14156 0.00289 54 1PY 0.03153 0.24712 -0.02684 0.09413 0.27809 55 1PZ 0.32551 0.20999 -0.08976 -0.06382 -0.08058 56 20 H 1S -0.08820 0.11533 0.05167 0.10289 0.20237 57 21 H 1S -0.12304 -0.09631 0.15877 0.04900 -0.11188 58 22 H 1S 0.20767 0.18388 -0.02616 -0.01421 -0.03732 21 22 23 24 25 O O O O O Eigenvalues -- -0.53520 -0.53246 -0.52269 -0.51832 -0.49779 1 1 C 1S -0.03154 -0.00727 -0.03212 0.04048 -0.05134 2 1PX 0.03246 0.02249 -0.18118 0.01416 -0.19745 3 1PY -0.07048 -0.00998 0.01488 -0.22310 -0.07347 4 1PZ -0.13638 0.03839 -0.00758 -0.05845 0.13323 5 2 C 1S -0.08094 0.03587 -0.01922 0.01691 0.05701 6 1PX 0.17205 0.03106 -0.11378 0.03479 0.09357 7 1PY -0.25819 0.20004 -0.09372 0.31215 0.03327 8 1PZ 0.10115 0.10886 0.09790 -0.12530 -0.02287 9 3 C 1S 0.03213 -0.01234 -0.02468 0.05676 -0.01606 10 1PX -0.06124 0.06760 0.03184 0.06648 -0.25356 11 1PY 0.23345 -0.02677 0.06828 -0.22618 -0.02426 12 1PZ -0.13087 0.14672 -0.03249 0.23680 0.16658 13 4 C 1S 0.00150 0.00546 0.06536 -0.05247 -0.00809 14 1PX 0.02943 -0.00262 0.01387 0.05489 0.28615 15 1PY 0.01808 -0.03311 0.12692 0.19940 -0.10244 16 1PZ -0.13382 0.06972 0.00291 0.19168 0.01814 17 5 H 1S 0.04561 0.00514 -0.14042 0.08743 -0.18662 18 6 H 1S -0.15094 0.08364 -0.12405 0.23243 0.08862 19 7 H 1S -0.14292 0.04976 -0.07475 0.23294 0.15433 20 8 H 1S 0.02748 0.00634 -0.05229 -0.21967 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0.00000 0.00000 46 47 48 49 50 46 1PX 1.15349 47 1PY 0.00000 0.78906 48 1PZ 0.00000 0.00000 1.13478 49 16 H 1S 0.00000 0.00000 0.00000 0.84225 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85053 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.84483 52 19 C 1S 0.00000 1.10444 53 1PX 0.00000 0.00000 0.82514 54 1PY 0.00000 0.00000 0.00000 1.11114 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.13630 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84371 57 21 H 1S 0.00000 0.84862 58 22 H 1S 0.00000 0.00000 0.85271 Gross orbital populations: 1 1 1 C 1S 1.12219 2 1PX 1.09168 3 1PY 0.99961 4 1PZ 1.06937 5 2 C 1S 1.12797 6 1PX 1.01044 7 1PY 1.07138 8 1PZ 1.09582 9 3 C 1S 1.11494 10 1PX 0.97220 11 1PY 1.00543 12 1PZ 0.95580 13 4 C 1S 1.10881 14 1PX 0.96029 15 1PY 1.04914 16 1PZ 0.94945 17 5 H 1S 0.80616 18 6 H 1S 0.78401 19 7 H 1S 0.82616 20 8 H 1S 0.83475 21 9 C 1S 1.08820 22 1PX 0.68085 23 1PY 0.82849 24 1PZ 0.76723 25 10 C 1S 1.08731 26 1PX 0.83906 27 1PY 0.74279 28 1PZ 0.69997 29 11 O 1S 1.85159 30 1PX 1.52017 31 1PY 1.77097 32 1PZ 1.34836 33 12 O 1S 1.85081 34 1PX 1.75145 35 1PY 1.29172 36 1PZ 1.54098 37 13 O 1S 1.85246 38 1PX 1.60078 39 1PY 1.58190 40 1PZ 1.47633 41 14 O 1S 1.85010 42 1PX 1.38819 43 1PY 1.43910 44 1PZ 1.75292 45 15 C 1S 1.10568 46 1PX 1.15349 47 1PY 0.78906 48 1PZ 1.13478 49 16 H 1S 0.84225 50 17 H 1S 0.85053 51 18 H 1S 0.84483 52 19 C 1S 1.10444 53 1PX 0.82514 54 1PY 1.11114 55 1PZ 1.13630 56 20 H 1S 0.84371 57 21 H 1S 0.84862 58 22 H 1S 0.85271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282855 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305615 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067685 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.806156 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.784005 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834746 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.364766 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.369128 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.491093 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.434962 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.511471 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.430308 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.183006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842248 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850531 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844828 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.177023 0.000000 0.000000 0.000000 20 H 0.000000 0.843707 0.000000 0.000000 21 H 0.000000 0.000000 0.848622 0.000000 22 H 0.000000 0.000000 0.000000 0.852709 Mulliken charges: 1 1 C -0.282855 2 C -0.305615 3 C -0.048380 4 C -0.067685 5 H 0.193844 6 H 0.215995 7 H 0.173841 8 H 0.165254 9 C 0.635234 10 C 0.630872 11 O -0.491093 12 O -0.434962 13 O -0.511471 14 O -0.430308 15 C -0.183006 16 H 0.157752 17 H 0.149469 18 H 0.155172 19 C -0.177023 20 H 0.156293 21 H 0.151378 22 H 0.147291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089011 2 C -0.089620 3 C 0.125462 4 C 0.097570 9 C 0.635234 10 C 0.630872 11 O -0.491093 12 O -0.434962 13 O -0.511471 14 O -0.430308 15 C 0.279387 19 C 0.277940 APT charges: 1 1 C -0.526498 2 C -0.657223 3 C -0.000133 4 C -0.032064 5 H 0.238160 6 H 0.220750 7 H 0.181927 8 H 0.189598 9 C 1.388496 10 C 1.612240 11 O -0.805347 12 O -0.781744 13 O -0.840239 14 O -0.856016 15 C -0.117338 16 H 0.154699 17 H 0.131860 18 H 0.158087 19 C -0.100655 20 H 0.154219 21 H 0.149210 22 H 0.138014 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.288338 2 C -0.436473 3 C 0.181794 4 C 0.157534 9 C 1.388496 10 C 1.612240 11 O -0.805347 12 O -0.781744 13 O -0.840239 14 O -0.856016 15 C 0.327308 19 C 0.340788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1281 Y= 0.6659 Z= -2.2863 Tot= 2.3847 N-N= 4.104618511017D+02 E-N=-7.365172950472D+02 KE=-3.930878808275D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188784 -0.970854 2 O -1.182471 -0.971447 3 O -1.126369 -0.921490 4 O -1.122710 -0.914612 5 O -1.081536 -1.052531 6 O -1.021925 -0.973327 7 O -0.967142 -0.907550 8 O -0.937022 -0.898540 9 O -0.870876 -0.836935 10 O -0.815904 -0.741537 11 O -0.752290 -0.659311 12 O -0.707740 -0.661730 13 O -0.678749 -0.579152 14 O -0.639165 -0.533049 15 O -0.633756 -0.524601 16 O -0.616463 -0.498283 17 O -0.615585 -0.492922 18 O -0.606489 -0.512206 19 O -0.588917 -0.530703 20 O -0.554468 -0.491109 21 O -0.535201 -0.470171 22 O -0.532457 -0.466774 23 O -0.522690 -0.450908 24 O -0.518321 -0.475074 25 O -0.497790 -0.445601 26 O -0.484252 -0.395157 27 O -0.473679 -0.393826 28 O -0.444102 -0.417020 29 O -0.421741 -0.282604 30 O -0.419422 -0.281000 31 O -0.411468 -0.258296 32 O -0.407545 -0.261881 33 O -0.396760 -0.384192 34 V -0.034893 -0.292189 35 V 0.003242 -0.254633 36 V 0.020551 -0.206755 37 V 0.041901 -0.199627 38 V 0.045647 -0.193421 39 V 0.049345 -0.217936 40 V 0.100698 -0.183300 41 V 0.106454 -0.172360 42 V 0.122359 -0.118360 43 V 0.125410 -0.109057 44 V 0.134990 -0.173553 45 V 0.158101 -0.126175 46 V 0.162898 -0.119498 47 V 0.169395 -0.127211 48 V 0.171971 -0.202721 49 V 0.183134 -0.237690 50 V 0.184581 -0.231034 51 V 0.188564 -0.251878 52 V 0.189625 -0.244243 53 V 0.190388 -0.236294 54 V 0.191268 -0.245873 55 V 0.191633 -0.227390 56 V 0.204591 -0.271452 57 V 0.205400 -0.267746 58 V 0.210822 -0.249437 Total kinetic energy from orbitals=-3.930878808275D+01 Exact polarizability: 108.135 -6.801 93.497 5.091 -6.658 51.840 Approx polarizability: 63.777 -3.462 72.819 3.225 -8.621 42.512 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 --- -1.2556 -0.5411 -0.4942 0.0502 0.3441 0.4839 Low frequencies --- 22.4655 24.9695 35.2513 Diagonal vibrational polarizability: 111.9185720 33.7341080 101.7878282 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 -- 22.4655 24.9694 35.2513 Red. masses -- 3.5001 1.1579 5.8517 Frc consts -- 0.0010 0.0004 0.0043 IR Inten -- 1.7288 0.2747 2.3417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.01 0.02 -0.02 0.06 2 6 0.02 -0.03 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.03 3 6 0.01 -0.03 0.01 0.00 0.01 0.01 0.00 0.00 0.06 4 6 0.02 -0.02 0.06 -0.01 0.00 0.00 0.01 -0.01 0.09 5 1 0.02 0.01 0.10 -0.01 -0.01 -0.02 0.02 -0.07 0.09 6 1 0.03 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.07 -0.08 7 1 -0.01 -0.04 -0.02 0.00 0.01 0.02 0.01 0.04 0.11 8 1 0.05 -0.03 0.09 -0.02 0.00 0.00 0.01 -0.04 0.15 9 6 -0.05 0.02 0.01 0.02 0.00 -0.01 0.07 0.01 -0.01 10 6 0.00 -0.03 -0.04 0.00 0.01 0.01 -0.02 -0.01 -0.08 11 8 -0.15 0.06 0.03 0.05 0.00 -0.02 0.31 0.10 -0.13 12 8 0.04 -0.01 -0.08 -0.01 0.00 0.01 -0.21 -0.08 0.09 13 8 -0.06 -0.08 -0.19 0.01 0.02 0.04 -0.08 -0.03 -0.20 14 8 0.08 0.05 0.15 -0.02 0.00 -0.02 0.07 0.05 0.04 15 6 0.00 0.01 -0.14 0.00 0.00 0.02 -0.23 -0.07 0.07 16 1 0.18 -0.02 -0.18 -0.06 -0.01 0.02 -0.56 -0.13 0.08 17 1 -0.11 0.04 -0.31 0.05 -0.01 0.08 -0.06 -0.13 0.32 18 1 -0.09 0.01 0.01 0.04 0.01 -0.04 -0.11 0.04 -0.21 19 6 0.09 0.05 0.15 -0.03 -0.03 -0.05 0.08 0.09 0.04 20 1 0.24 0.25 0.48 0.16 0.23 0.40 0.09 0.08 -0.01 21 1 0.06 0.26 -0.20 -0.03 0.22 -0.56 0.05 0.10 0.08 22 1 -0.03 -0.33 0.18 -0.24 -0.56 -0.02 0.10 0.15 0.03 4 5 6 A A A Frequencies -- 39.3152 50.0625 96.7868 Red. masses -- 1.2064 3.6492 4.3090 Frc consts -- 0.0011 0.0054 0.0238 IR Inten -- 0.2157 0.3102 0.4567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.01 0.03 -0.04 0.04 -0.16 2 6 0.00 0.01 0.02 -0.04 0.06 0.06 0.04 -0.04 0.23 3 6 -0.01 0.00 0.00 -0.05 0.05 0.04 0.02 -0.09 0.13 4 6 -0.01 0.00 0.01 -0.05 0.03 0.05 0.00 -0.03 0.01 5 1 0.00 0.00 0.02 -0.03 -0.07 0.02 -0.07 0.11 -0.31 6 1 0.01 0.03 0.05 -0.03 0.10 0.12 0.07 0.00 0.31 7 1 -0.02 -0.01 -0.03 -0.07 0.03 -0.01 0.04 -0.15 0.05 8 1 0.00 0.00 0.01 -0.08 0.02 0.06 0.01 -0.02 0.01 9 6 0.00 0.00 0.00 0.08 0.01 0.00 -0.03 0.02 -0.10 10 6 -0.01 -0.01 0.00 -0.08 -0.01 -0.01 0.00 -0.03 0.12 11 8 -0.03 0.01 0.01 0.20 0.02 -0.05 -0.04 -0.06 -0.07 12 8 0.03 0.01 -0.01 0.06 0.01 0.02 0.00 0.10 -0.04 13 8 -0.02 -0.03 -0.04 -0.08 -0.09 -0.13 -0.12 -0.03 -0.05 14 8 -0.02 0.00 0.02 -0.11 0.00 0.07 0.13 0.01 0.12 15 6 0.09 0.02 -0.02 0.21 0.04 -0.04 -0.01 0.06 0.09 16 1 -0.46 -0.07 0.00 0.60 0.07 -0.07 -0.01 0.15 0.14 17 1 0.41 -0.01 0.44 0.02 0.19 -0.33 -0.01 -0.01 0.09 18 1 0.34 0.13 -0.51 0.09 -0.11 0.25 -0.02 0.01 0.13 19 6 -0.03 -0.02 0.01 -0.15 -0.09 0.00 0.05 0.03 -0.23 20 1 -0.05 -0.04 -0.02 -0.22 -0.14 -0.06 0.15 -0.03 -0.38 21 1 -0.01 -0.04 0.04 -0.08 -0.18 0.03 0.13 -0.02 -0.30 22 1 -0.02 0.01 0.01 -0.18 -0.03 -0.01 -0.20 0.17 -0.26 7 8 9 A A A Frequencies -- 109.2551 127.1344 175.2510 Red. masses -- 3.5610 3.1508 4.1576 Frc consts -- 0.0250 0.0300 0.0752 IR Inten -- 2.8832 3.6442 1.6523 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.05 0.04 -0.01 -0.08 0.04 0.02 0.04 2 6 0.09 0.17 0.10 -0.02 0.01 -0.07 -0.07 -0.02 0.12 3 6 0.00 0.05 -0.10 0.05 0.14 0.21 -0.03 -0.06 -0.10 4 6 0.01 0.00 -0.04 -0.01 0.03 0.08 0.01 0.07 -0.06 5 1 0.06 -0.11 0.12 0.00 -0.04 -0.19 0.04 -0.03 0.07 6 1 0.14 0.28 0.28 -0.10 -0.15 -0.32 -0.04 0.13 0.32 7 1 -0.11 -0.04 -0.29 0.15 0.32 0.50 -0.03 -0.23 -0.32 8 1 -0.01 0.00 -0.05 -0.12 0.00 0.12 0.05 0.10 -0.14 9 6 0.04 -0.05 0.02 0.07 -0.02 -0.07 0.12 0.03 0.03 10 6 0.06 0.11 0.06 -0.02 0.02 -0.05 -0.11 -0.09 0.04 11 8 -0.02 0.00 0.02 -0.05 -0.08 0.00 0.08 0.05 0.04 12 8 0.05 -0.10 -0.04 0.17 0.02 -0.08 0.24 0.02 -0.06 13 8 0.08 0.02 -0.04 0.00 0.00 -0.06 -0.15 -0.03 0.05 14 8 -0.01 0.10 0.12 -0.05 0.02 -0.01 -0.06 -0.10 -0.09 15 6 -0.17 -0.12 -0.06 -0.10 -0.06 0.08 -0.12 -0.04 -0.01 16 1 -0.24 -0.15 -0.07 -0.22 0.03 0.15 -0.23 -0.04 0.01 17 1 -0.19 -0.24 -0.07 -0.10 -0.30 0.11 -0.15 -0.28 -0.02 18 1 -0.22 0.02 -0.05 -0.15 0.05 0.10 -0.21 0.16 0.02 19 6 -0.12 -0.10 -0.08 -0.05 -0.03 0.05 0.04 0.14 0.02 20 1 -0.22 -0.15 -0.16 -0.10 -0.02 0.07 0.19 0.18 0.06 21 1 0.05 -0.24 -0.11 -0.04 -0.04 0.06 -0.13 0.29 0.04 22 1 -0.26 -0.03 -0.09 -0.01 -0.05 0.05 0.13 0.13 0.03 10 11 12 A A A Frequencies -- 185.4440 219.5150 263.9251 Red. masses -- 3.1378 4.5427 4.3570 Frc consts -- 0.0636 0.1290 0.1788 IR Inten -- 9.2666 9.3450 6.3874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.05 0.04 -0.14 -0.04 0.06 -0.04 2 6 0.10 0.07 0.11 0.09 0.12 0.24 0.00 -0.15 0.01 3 6 -0.07 -0.08 -0.02 0.09 0.08 0.14 -0.01 -0.16 0.02 4 6 -0.03 -0.11 0.16 0.03 0.07 -0.06 0.02 -0.02 -0.02 5 1 -0.05 -0.07 0.08 0.01 0.13 -0.34 -0.06 0.13 -0.16 6 1 0.24 0.16 0.34 0.13 0.19 0.34 0.08 -0.19 0.00 7 1 -0.27 -0.17 -0.29 0.11 0.04 0.09 0.03 -0.19 -0.01 8 1 0.05 -0.18 0.36 -0.08 0.11 -0.19 0.09 0.02 -0.09 9 6 -0.04 0.01 -0.09 0.00 -0.04 0.04 0.02 0.03 0.06 10 6 0.05 0.04 -0.05 0.01 0.02 0.01 0.03 0.06 -0.04 11 8 -0.02 0.01 -0.10 -0.03 -0.12 0.07 0.08 -0.05 0.06 12 8 0.02 0.08 -0.07 -0.13 -0.08 0.09 0.07 0.04 0.05 13 8 0.07 0.02 -0.05 -0.02 -0.02 -0.09 -0.16 0.24 -0.03 14 8 -0.04 -0.01 -0.14 -0.07 -0.06 -0.19 0.07 0.09 -0.04 15 6 -0.01 0.03 0.12 -0.01 -0.01 -0.14 -0.06 0.06 -0.09 16 1 0.00 0.16 0.20 0.04 -0.16 -0.23 -0.12 -0.06 -0.15 17 1 -0.01 -0.07 0.13 0.00 0.18 -0.15 -0.08 0.04 -0.11 18 1 -0.02 -0.04 0.19 0.02 0.00 -0.20 -0.10 0.21 -0.13 19 6 0.01 -0.04 0.11 0.03 0.03 0.09 -0.01 -0.22 0.08 20 1 -0.07 0.00 0.21 0.03 0.09 0.20 -0.30 -0.23 0.14 21 1 -0.04 -0.02 0.16 -0.10 0.13 0.14 0.14 -0.39 0.11 22 1 0.19 -0.14 0.13 0.23 -0.06 0.11 0.05 -0.32 0.10 13 14 15 A A A Frequencies -- 284.0144 342.9703 412.6592 Red. masses -- 5.0055 4.0328 4.6643 Frc consts -- 0.2379 0.2795 0.4680 IR Inten -- 21.6384 7.2728 0.8118 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.05 0.04 -0.19 0.00 0.02 0.02 0.05 -0.09 2 6 -0.01 -0.04 0.07 0.03 0.00 0.05 0.04 -0.20 0.03 3 6 0.13 0.02 -0.01 -0.09 -0.03 0.14 0.04 -0.23 0.05 4 6 0.13 0.03 -0.09 -0.19 0.03 -0.18 0.10 -0.06 0.00 5 1 0.21 -0.08 0.15 -0.23 0.07 -0.18 -0.02 0.21 -0.36 6 1 -0.07 -0.01 0.05 0.08 -0.09 -0.04 0.18 -0.29 0.01 7 1 0.25 -0.01 0.04 -0.01 0.05 0.28 0.09 -0.27 0.02 8 1 0.07 0.05 -0.16 -0.28 0.20 -0.60 0.19 -0.02 -0.07 9 6 0.02 -0.04 -0.06 -0.05 -0.02 0.10 0.03 0.00 0.04 10 6 -0.03 0.01 0.03 0.06 0.02 0.01 0.02 0.10 -0.06 11 8 -0.13 0.19 -0.08 0.02 0.22 -0.01 0.00 0.09 0.03 12 8 -0.10 -0.11 -0.08 0.08 -0.05 -0.03 0.02 -0.04 0.02 13 8 -0.20 0.14 -0.01 0.09 -0.05 -0.04 0.15 -0.01 -0.04 14 8 -0.01 0.02 -0.03 0.07 -0.01 -0.05 -0.19 0.09 0.04 15 6 0.13 -0.14 0.16 0.02 -0.08 0.05 0.02 -0.04 0.01 16 1 0.22 0.08 0.28 0.01 -0.01 0.10 0.02 -0.04 0.01 17 1 0.15 -0.12 0.20 0.02 -0.16 0.06 0.02 -0.04 0.01 18 1 0.18 -0.39 0.24 0.01 -0.09 0.09 0.01 -0.05 0.02 19 6 -0.03 -0.06 0.04 0.07 -0.06 0.00 -0.22 0.19 0.01 20 1 -0.12 -0.06 0.08 0.00 -0.05 0.04 -0.08 0.19 -0.03 21 1 0.00 -0.11 0.07 0.09 -0.08 0.01 -0.26 0.25 -0.02 22 1 0.02 -0.11 0.05 0.11 -0.09 0.01 -0.24 0.24 0.00 16 17 18 A A A Frequencies -- 451.9646 553.0715 569.0143 Red. masses -- 3.0118 4.5782 5.1807 Frc consts -- 0.3625 0.8251 0.9883 IR Inten -- 5.3067 4.5198 12.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.18 0.13 0.00 0.12 0.09 -0.24 -0.10 2 6 0.04 -0.04 0.07 -0.10 -0.11 0.06 -0.01 0.00 -0.01 3 6 0.10 -0.01 0.04 -0.13 -0.11 0.10 -0.05 -0.01 0.01 4 6 0.02 -0.09 -0.18 -0.08 0.28 -0.01 -0.07 -0.10 -0.03 5 1 0.13 -0.18 0.63 0.11 -0.35 0.40 -0.01 -0.46 -0.19 6 1 -0.03 -0.14 -0.13 0.09 -0.11 0.19 0.03 0.01 0.02 7 1 0.28 0.10 0.31 -0.03 -0.28 -0.07 -0.09 0.03 0.03 8 1 -0.02 -0.03 -0.31 -0.12 0.35 -0.26 -0.24 -0.13 -0.04 9 6 -0.11 -0.01 -0.03 0.17 0.07 -0.13 0.27 -0.12 -0.09 10 6 0.04 0.05 0.07 -0.06 0.03 -0.09 -0.01 0.00 0.00 11 8 0.03 -0.08 -0.06 -0.05 -0.12 0.01 -0.14 0.18 -0.03 12 8 0.02 0.10 -0.02 -0.09 0.00 -0.05 0.03 0.06 0.24 13 8 0.00 0.00 -0.05 0.12 -0.06 0.01 0.00 -0.01 0.01 14 8 -0.06 0.00 -0.02 0.05 0.09 -0.03 0.01 0.00 0.00 15 6 -0.04 0.12 -0.01 0.00 0.01 0.00 -0.04 0.17 -0.01 16 1 -0.06 0.08 -0.04 0.02 0.08 0.04 -0.04 -0.17 -0.21 17 1 -0.05 0.09 -0.03 0.02 0.03 0.03 -0.09 0.27 -0.09 18 1 -0.05 0.16 -0.03 0.03 -0.08 0.01 -0.10 0.39 -0.07 19 6 -0.05 0.04 0.01 0.03 -0.02 0.00 0.01 -0.01 0.00 20 1 -0.01 0.05 0.01 -0.12 -0.02 0.04 0.00 -0.01 0.00 21 1 -0.08 0.07 0.01 0.09 -0.09 0.00 0.01 -0.01 0.00 22 1 -0.03 0.04 0.01 0.04 -0.07 0.00 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 626.2105 670.7823 757.6033 Red. masses -- 4.8021 5.3990 3.9548 Frc consts -- 1.1095 1.4313 1.3374 IR Inten -- 27.4529 30.7172 11.2451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.04 -0.06 0.03 0.06 -0.21 0.08 -0.01 2 6 -0.09 -0.04 -0.01 0.22 0.04 -0.12 0.01 0.03 0.09 3 6 -0.06 -0.05 -0.12 -0.07 -0.07 0.03 0.08 0.02 -0.04 4 6 0.00 0.01 0.03 -0.10 0.08 0.00 -0.01 -0.18 -0.13 5 1 -0.02 -0.05 0.04 -0.10 -0.19 0.08 -0.13 -0.16 0.36 6 1 -0.32 -0.29 -0.51 0.27 -0.07 -0.21 -0.05 0.04 0.06 7 1 0.05 0.06 0.10 -0.17 0.01 0.04 0.23 0.22 0.33 8 1 0.17 -0.10 0.35 -0.06 0.16 -0.19 0.23 -0.34 0.36 9 6 0.10 0.05 -0.03 0.18 0.09 -0.07 0.25 0.16 -0.06 10 6 0.09 0.20 0.43 0.24 -0.05 0.06 -0.08 -0.05 -0.11 11 8 -0.01 0.00 0.04 -0.03 -0.04 0.05 -0.02 0.00 0.12 12 8 -0.02 -0.02 0.01 -0.06 -0.01 -0.04 -0.06 -0.02 -0.03 13 8 -0.01 -0.11 -0.11 -0.08 0.18 -0.07 0.01 -0.02 0.04 14 8 0.00 0.03 -0.13 -0.10 -0.24 0.10 0.02 0.05 0.00 15 6 0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 16 1 0.01 -0.01 0.01 0.02 0.08 0.05 0.02 0.10 0.07 17 1 0.01 -0.03 0.01 0.02 -0.01 0.03 0.03 -0.07 0.03 18 1 0.01 -0.05 0.00 0.02 -0.09 0.01 0.03 -0.13 0.02 19 6 0.03 -0.02 0.00 -0.05 0.02 0.01 0.00 0.01 0.00 20 1 -0.10 0.00 0.07 0.42 0.01 -0.15 -0.10 0.01 0.03 21 1 0.05 -0.05 0.01 -0.24 0.22 0.00 0.04 -0.03 0.00 22 1 0.10 -0.08 0.01 -0.14 0.19 -0.01 0.02 -0.03 0.00 22 23 24 A A A Frequencies -- 810.7176 918.8958 929.9790 Red. masses -- 1.7958 2.8866 1.9991 Frc consts -- 0.6954 1.4361 1.0187 IR Inten -- 17.7215 26.8547 52.7696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.12 0.13 -0.13 -0.08 0.02 0.01 0.11 2 6 0.01 -0.01 0.04 -0.03 0.02 0.07 0.03 0.08 0.13 3 6 -0.02 -0.02 0.01 -0.08 -0.04 -0.03 -0.07 -0.08 -0.14 4 6 -0.04 0.11 -0.06 -0.04 0.02 -0.07 0.01 0.05 0.02 5 1 0.15 -0.23 0.62 0.08 -0.14 -0.17 -0.09 0.22 -0.43 6 1 0.05 -0.07 -0.02 -0.01 -0.12 -0.12 -0.15 -0.22 -0.38 7 1 0.11 -0.02 0.11 0.06 0.08 0.21 0.22 0.26 0.50 8 1 0.13 -0.14 0.58 -0.10 -0.23 0.49 0.20 0.07 0.03 9 6 -0.08 -0.03 0.00 -0.03 -0.03 0.14 0.00 -0.01 -0.04 10 6 0.02 -0.01 -0.04 -0.01 0.02 -0.04 -0.03 -0.01 -0.08 11 8 -0.01 0.02 -0.05 0.07 0.04 0.12 -0.02 -0.02 -0.06 12 8 0.05 -0.02 0.08 -0.05 0.00 -0.14 0.01 0.00 0.04 13 8 0.02 0.03 -0.01 0.02 0.03 -0.01 0.01 0.01 0.01 14 8 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.00 -0.01 0.02 15 6 0.01 -0.05 0.01 -0.04 0.13 -0.03 0.01 -0.02 0.01 16 1 0.01 -0.21 -0.09 -0.02 0.51 0.22 0.00 -0.16 -0.08 17 1 -0.02 -0.01 -0.04 0.04 0.04 0.09 -0.02 0.00 -0.03 18 1 -0.02 0.07 -0.02 0.06 -0.21 0.02 -0.02 0.09 -0.01 19 6 0.00 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.02 0.00 20 1 0.09 -0.01 -0.03 0.17 -0.03 -0.05 0.07 -0.01 -0.02 21 1 -0.03 0.03 0.00 -0.04 0.04 0.00 -0.02 0.02 0.01 22 1 -0.01 0.03 0.00 0.00 0.03 -0.01 0.02 0.01 0.00 25 26 27 A A A Frequencies -- 962.3500 976.9021 981.3940 Red. masses -- 1.8564 2.0768 1.3712 Frc consts -- 1.0129 1.1677 0.7781 IR Inten -- 31.6709 54.5879 61.0896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.12 -0.02 0.02 -0.05 0.02 0.02 -0.07 2 6 -0.12 -0.09 -0.04 -0.11 0.00 0.11 -0.05 -0.01 -0.04 3 6 0.05 0.05 0.01 0.03 0.06 0.01 -0.06 -0.04 -0.07 4 6 -0.02 0.03 -0.08 0.04 -0.08 0.05 0.04 -0.04 0.08 5 1 -0.14 0.19 -0.42 0.05 -0.02 0.21 0.10 -0.05 0.25 6 1 0.07 0.25 0.51 -0.31 -0.23 -0.35 0.14 0.27 0.47 7 1 0.19 -0.04 0.01 -0.11 -0.18 -0.37 0.15 0.31 0.54 8 1 0.10 -0.16 0.42 -0.11 0.08 -0.34 -0.05 0.13 -0.36 9 6 0.02 -0.01 -0.03 0.01 0.03 -0.01 -0.01 0.01 0.01 10 6 0.02 0.07 0.01 -0.04 0.09 -0.06 0.00 0.04 0.01 11 8 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.01 0.01 0.01 12 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.05 0.04 -0.04 0.06 0.06 -0.04 0.01 0.01 -0.01 14 8 -0.03 -0.04 0.02 -0.06 -0.05 0.05 -0.02 -0.01 0.01 15 6 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 16 1 0.00 -0.07 -0.04 0.00 -0.03 -0.01 0.01 0.01 0.01 17 1 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.01 0.01 0.01 18 1 -0.01 0.05 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 19 6 0.05 -0.05 0.01 0.10 -0.09 0.00 0.03 -0.02 0.00 20 1 0.28 -0.05 -0.09 0.47 -0.08 -0.14 0.12 -0.02 -0.04 21 1 -0.06 0.06 -0.02 -0.11 0.11 -0.01 -0.01 0.02 -0.01 22 1 -0.04 0.06 -0.01 -0.01 0.09 -0.02 -0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1064.3052 1067.7253 1069.6241 Red. masses -- 1.5786 2.0113 1.2746 Frc consts -- 1.0535 1.3510 0.8592 IR Inten -- 6.4822 11.0802 7.1400 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 -0.08 0.01 -0.01 0.01 0.00 0.00 2 6 0.02 0.03 -0.03 -0.04 -0.05 0.06 0.00 0.00 -0.01 3 6 -0.06 -0.02 0.05 0.11 0.04 -0.10 -0.02 0.00 0.02 4 6 0.03 -0.04 -0.05 -0.06 0.05 0.10 0.01 -0.01 -0.02 5 1 0.08 0.15 0.00 -0.19 -0.38 -0.05 0.03 0.07 0.01 6 1 0.10 -0.03 -0.03 -0.21 0.02 0.01 0.04 0.01 0.02 7 1 -0.19 0.04 0.00 0.35 -0.08 -0.03 -0.06 0.02 0.01 8 1 0.05 -0.07 0.05 -0.14 0.10 -0.09 0.02 -0.02 0.01 9 6 0.00 0.04 -0.01 0.01 -0.06 0.02 0.00 0.01 0.00 10 6 -0.03 0.03 0.01 0.06 -0.04 -0.01 -0.01 0.02 0.01 11 8 0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.03 0.07 -0.03 0.04 -0.02 -0.03 -0.01 0.01 0.01 13 8 -0.01 -0.01 0.01 0.03 0.03 -0.02 0.00 0.00 0.00 14 8 -0.02 0.01 0.01 0.06 -0.01 0.00 0.01 0.01 0.05 15 6 -0.09 -0.10 0.05 -0.09 0.03 0.03 0.01 -0.01 -0.01 16 1 0.26 -0.32 -0.16 0.17 -0.03 -0.04 -0.03 0.00 0.00 17 1 0.05 0.69 0.07 0.05 0.52 0.09 -0.01 -0.08 -0.02 18 1 0.20 -0.30 -0.23 0.17 -0.30 -0.15 -0.03 0.05 0.02 19 6 0.04 -0.02 -0.01 -0.09 0.02 -0.01 -0.04 -0.05 -0.12 20 1 0.04 -0.01 -0.01 -0.07 0.06 0.08 -0.01 0.13 0.24 21 1 0.01 0.00 0.00 -0.14 0.05 0.08 -0.47 0.21 0.32 22 1 0.01 0.00 -0.01 0.15 -0.03 0.01 0.71 -0.14 -0.01 31 32 33 A A A Frequencies -- 1096.1640 1115.2996 1119.1692 Red. masses -- 4.2411 2.1527 2.5006 Frc consts -- 3.0025 1.5777 1.8454 IR Inten -- 4.0488 75.2059 105.1377 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.11 -0.03 -0.02 0.01 0.02 0.01 0.02 0.01 2 6 -0.07 -0.04 0.06 0.03 0.00 -0.01 -0.02 0.02 0.00 3 6 0.00 0.02 -0.05 0.03 0.00 -0.01 -0.05 0.01 0.03 4 6 -0.04 -0.02 0.01 -0.01 0.02 0.01 0.03 -0.02 -0.03 5 1 0.01 -0.12 -0.16 -0.06 -0.10 -0.04 0.10 0.26 0.09 6 1 -0.23 0.05 0.03 0.08 -0.03 -0.03 -0.01 0.01 0.00 7 1 0.09 0.00 0.02 0.08 -0.04 -0.01 -0.24 0.11 0.01 8 1 -0.58 -0.13 0.05 0.11 0.05 -0.01 0.16 0.00 -0.01 9 6 -0.05 0.14 0.01 0.02 -0.08 0.01 0.02 -0.02 -0.02 10 6 0.07 -0.04 -0.02 -0.03 0.01 0.00 -0.03 0.03 0.00 11 8 0.03 0.01 0.07 -0.02 0.00 -0.04 -0.01 0.00 -0.02 12 8 -0.07 0.24 0.01 0.02 0.13 0.11 0.02 -0.04 0.02 13 8 0.03 0.04 -0.03 -0.01 -0.02 0.01 -0.01 -0.02 0.01 14 8 0.12 -0.06 -0.02 -0.03 0.03 0.00 0.20 0.00 -0.07 15 6 0.09 -0.27 -0.03 -0.05 -0.12 -0.17 -0.03 0.04 -0.02 16 1 -0.06 -0.29 -0.09 0.03 0.62 0.28 0.02 0.13 0.05 17 1 -0.04 -0.24 -0.14 0.15 -0.15 0.17 0.03 0.02 0.06 18 1 -0.13 0.27 0.01 0.08 -0.56 0.02 0.04 -0.14 0.01 19 6 -0.15 0.06 0.04 0.04 -0.03 0.00 -0.21 -0.05 0.10 20 1 -0.09 0.02 0.01 0.07 -0.01 -0.01 0.57 -0.07 -0.17 21 1 0.00 -0.03 -0.01 -0.03 0.03 0.00 -0.36 0.24 -0.04 22 1 -0.07 0.01 0.03 0.00 0.03 -0.01 -0.19 0.27 0.03 34 35 36 A A A Frequencies -- 1130.8947 1175.9960 1191.8597 Red. masses -- 2.0712 2.0059 1.3684 Frc consts -- 1.5607 1.6344 1.1453 IR Inten -- 5.1910 27.2674 126.5480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.03 0.04 0.00 -0.02 0.00 0.00 2 6 0.10 0.00 -0.04 -0.02 0.02 -0.01 0.02 0.02 -0.02 3 6 0.07 -0.02 -0.03 0.00 0.02 0.03 0.01 0.03 -0.04 4 6 -0.04 0.04 0.03 0.02 0.00 0.00 0.00 0.00 0.02 5 1 -0.16 -0.41 -0.11 -0.14 -0.40 -0.05 0.03 0.14 0.03 6 1 0.20 -0.06 -0.03 0.17 -0.08 -0.01 0.66 -0.35 -0.04 7 1 0.18 -0.06 0.00 -0.10 0.04 -0.03 0.38 -0.18 -0.04 8 1 -0.06 0.03 0.02 0.70 0.14 -0.10 -0.41 -0.06 0.03 9 6 -0.02 -0.01 0.03 0.04 -0.15 0.06 0.00 0.03 -0.01 10 6 -0.04 -0.01 0.02 -0.08 0.10 -0.01 -0.09 0.10 0.00 11 8 0.01 0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 12 8 -0.04 0.04 -0.05 -0.05 0.08 -0.07 0.01 -0.02 0.01 13 8 -0.05 -0.06 0.04 0.01 0.00 0.00 -0.02 -0.02 0.01 14 8 -0.04 0.14 -0.04 0.05 -0.09 0.02 0.03 -0.06 0.01 15 6 0.04 -0.03 0.04 0.03 -0.04 0.02 0.00 0.01 0.00 16 1 -0.04 -0.22 -0.09 -0.07 -0.07 -0.01 0.02 -0.01 -0.01 17 1 -0.07 0.00 -0.11 -0.08 0.07 -0.13 0.01 -0.02 0.02 18 1 -0.07 0.26 -0.01 -0.06 0.25 -0.04 0.01 -0.03 0.01 19 6 0.04 -0.12 0.02 -0.04 0.04 0.00 -0.02 0.02 0.00 20 1 0.48 -0.07 -0.11 -0.05 0.00 -0.01 0.02 -0.01 -0.03 21 1 -0.30 0.26 -0.02 0.12 -0.13 0.02 0.07 -0.08 0.03 22 1 -0.10 0.25 -0.02 0.05 -0.14 0.02 0.03 -0.11 0.02 37 38 39 A A A Frequencies -- 1227.2029 1237.8655 1238.4324 Red. masses -- 1.6700 1.0561 1.0608 Frc consts -- 1.4818 0.9535 0.9585 IR Inten -- 182.2464 38.3354 28.5492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.24 0.65 0.28 0.00 0.00 0.00 0.02 0.05 0.02 6 1 -0.04 0.01 -0.04 0.01 0.00 0.00 -0.02 0.01 -0.01 7 1 0.24 -0.15 -0.02 0.01 0.00 0.00 0.02 -0.02 0.00 8 1 -0.17 -0.02 0.04 0.01 0.00 0.00 -0.01 0.00 0.00 9 6 0.10 -0.16 0.04 0.00 0.00 0.00 0.01 -0.02 0.01 10 6 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.04 0.06 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.03 -0.03 0.03 -0.02 0.00 0.01 -0.05 -0.01 0.03 16 1 -0.21 0.09 0.10 0.26 0.05 0.00 0.63 0.16 0.02 17 1 -0.18 0.18 -0.28 0.02 -0.13 0.06 0.01 -0.31 0.10 18 1 0.04 0.12 -0.13 0.04 0.13 -0.16 0.12 0.34 -0.45 19 6 0.01 -0.02 0.00 -0.02 -0.02 -0.05 0.01 0.01 0.02 20 1 -0.04 0.03 0.07 0.26 0.32 0.55 -0.11 -0.12 -0.21 21 1 -0.02 0.05 -0.06 0.20 -0.35 0.25 -0.08 0.14 -0.12 22 1 0.00 0.14 -0.01 -0.17 0.36 -0.07 0.08 -0.12 0.03 40 41 42 A A A Frequencies -- 1246.2876 1247.6956 1264.7153 Red. masses -- 1.0750 1.1200 1.3994 Frc consts -- 0.9838 1.0273 1.3188 IR Inten -- 10.6171 88.1624 19.1026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.04 -0.02 2 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.08 -0.04 3 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.11 0.01 0.06 4 6 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.05 0.00 5 1 -0.01 -0.03 -0.02 -0.06 -0.16 -0.08 -0.01 -0.08 -0.05 6 1 -0.05 0.03 0.01 0.09 -0.06 0.01 -0.07 0.11 -0.03 7 1 -0.10 0.06 0.01 -0.07 0.05 0.00 0.69 -0.50 -0.06 8 1 -0.06 -0.01 0.01 0.03 0.00 -0.01 0.41 0.06 -0.09 9 6 -0.01 0.02 -0.01 -0.03 0.05 -0.01 -0.03 0.06 -0.01 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 8 0.01 -0.01 0.02 0.02 -0.02 0.03 0.01 -0.01 0.01 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 0.01 -0.01 15 6 0.01 -0.01 0.04 0.01 0.00 0.04 0.00 0.00 0.00 16 1 -0.13 0.15 0.12 -0.17 0.16 0.13 -0.02 -0.01 0.00 17 1 -0.26 -0.02 -0.36 -0.31 -0.04 -0.42 -0.04 -0.04 -0.05 18 1 0.22 -0.08 -0.29 0.27 -0.14 -0.32 0.05 -0.07 -0.04 19 6 0.01 0.04 -0.02 -0.01 -0.03 0.02 -0.01 0.00 0.00 20 1 0.23 -0.01 -0.14 -0.17 0.02 0.13 0.02 -0.01 -0.02 21 1 -0.09 -0.14 0.47 0.09 0.09 -0.38 -0.05 0.02 0.07 22 1 -0.27 -0.45 0.01 0.23 0.37 -0.01 -0.07 -0.04 0.00 43 44 45 A A A Frequencies -- 1292.3551 1332.6723 1335.4784 Red. masses -- 1.6768 1.2610 1.2455 Frc consts -- 1.6500 1.3195 1.3088 IR Inten -- 202.9766 26.8925 39.4556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 -0.06 -0.02 0.00 0.04 0.01 2 6 -0.14 0.00 0.05 0.01 -0.02 0.01 0.02 0.00 -0.01 3 6 -0.02 0.08 -0.03 0.04 0.01 -0.02 -0.01 -0.02 0.01 4 6 0.00 -0.02 0.00 -0.07 0.02 0.02 0.03 0.00 -0.01 5 1 0.00 -0.02 -0.02 0.09 0.23 0.08 -0.03 -0.07 -0.01 6 1 0.65 -0.43 -0.01 0.03 -0.03 0.01 -0.11 0.07 0.00 7 1 -0.20 0.17 -0.03 -0.03 0.04 -0.01 0.02 -0.03 0.01 8 1 0.27 0.05 -0.07 0.23 0.07 -0.03 -0.16 -0.04 0.03 9 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.04 0.01 10 6 0.12 -0.12 0.01 0.01 -0.01 0.00 -0.04 0.04 0.00 11 8 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 12 8 0.00 0.01 0.00 -0.02 0.05 -0.01 -0.01 0.03 -0.01 13 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 14 8 -0.01 0.04 -0.01 -0.02 0.02 0.00 0.04 -0.04 0.00 15 6 0.00 0.00 0.00 -0.01 0.06 0.01 -0.01 0.05 0.01 16 1 0.03 -0.02 -0.02 0.04 -0.38 -0.25 0.03 -0.27 -0.18 17 1 0.02 -0.03 0.03 -0.07 -0.45 -0.02 -0.05 -0.32 -0.01 18 1 0.00 -0.02 0.01 0.20 -0.43 -0.03 0.14 -0.31 -0.02 19 6 0.03 0.00 -0.01 -0.03 0.01 0.01 0.06 -0.02 -0.01 20 1 -0.16 0.01 0.05 0.23 0.00 -0.10 -0.41 0.01 0.18 21 1 -0.20 0.14 0.14 0.19 -0.15 -0.09 -0.33 0.26 0.15 22 1 -0.25 0.02 -0.03 0.24 -0.08 0.03 -0.42 0.14 -0.06 46 47 48 A A A Frequencies -- 1343.0369 1778.6456 1798.8489 Red. masses -- 2.1476 9.7092 10.8031 Frc consts -- 2.2823 18.0972 20.5962 IR Inten -- 184.1819 67.0539 125.9488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.16 0.06 -0.21 -0.20 -0.03 -0.34 -0.29 -0.04 2 6 -0.06 0.04 0.00 -0.33 0.43 -0.11 0.17 -0.21 0.06 3 6 -0.11 0.00 0.03 0.31 -0.44 0.11 -0.25 0.21 -0.03 4 6 0.16 -0.05 -0.05 0.20 0.20 0.02 0.46 0.25 0.00 5 1 -0.17 -0.43 -0.12 -0.10 0.07 0.07 -0.16 0.07 0.02 6 1 0.06 -0.03 -0.03 0.18 0.13 -0.15 -0.08 -0.10 0.08 7 1 0.02 -0.06 0.01 -0.22 -0.07 0.16 -0.04 0.16 -0.07 8 1 -0.50 -0.16 0.08 -0.18 0.03 0.08 0.02 0.20 0.07 9 6 0.02 -0.09 0.03 -0.02 -0.02 -0.08 -0.11 -0.11 -0.33 10 6 0.07 -0.07 0.00 0.04 -0.02 0.00 -0.02 0.00 0.01 11 8 -0.01 -0.01 -0.02 0.02 0.02 0.06 0.08 0.08 0.24 12 8 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 -0.03 0.04 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 15 6 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 16 1 0.02 -0.15 -0.11 0.00 0.01 0.00 0.00 0.05 0.02 17 1 -0.02 -0.19 0.01 0.00 0.01 0.00 -0.01 0.03 -0.01 18 1 0.07 -0.17 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 19 6 -0.04 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.29 0.00 -0.13 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.21 -0.17 -0.09 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.27 -0.10 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1808.2311 1832.9862 2671.4347 Red. masses -- 11.8089 11.8960 1.0911 Frc consts -- 22.7493 23.5488 4.5879 IR Inten -- 442.6832 382.0941 66.3136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 -0.21 -0.29 -0.09 0.00 0.00 0.00 2 6 -0.07 -0.05 0.05 0.06 -0.06 0.01 0.00 0.00 0.00 3 6 -0.04 0.04 -0.01 -0.09 0.06 0.00 0.00 0.00 0.00 4 6 0.06 0.02 0.00 0.28 0.16 0.00 0.00 0.00 0.00 5 1 -0.02 0.00 0.01 -0.15 0.00 0.10 -0.01 0.00 0.00 6 1 -0.24 0.16 0.00 -0.02 -0.04 0.01 0.00 0.00 0.00 7 1 0.02 -0.02 0.00 -0.04 0.09 -0.02 0.00 0.00 0.00 8 1 0.02 0.01 0.01 0.04 0.09 0.08 0.00 0.00 0.00 9 6 0.03 0.04 0.08 0.21 0.29 0.58 0.00 0.00 0.00 10 6 0.53 0.44 -0.36 -0.09 -0.06 0.06 0.00 0.00 0.00 11 8 -0.02 -0.02 -0.05 -0.14 -0.13 -0.38 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 8 -0.31 -0.31 0.23 0.05 0.05 -0.04 0.00 0.00 0.00 14 8 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.09 -0.01 -0.01 16 1 0.00 -0.01 -0.01 0.01 -0.09 -0.04 -0.04 -0.04 0.06 17 1 0.00 -0.01 0.00 0.01 -0.04 0.02 0.49 -0.06 -0.38 18 1 0.00 -0.01 0.01 0.00 -0.05 0.03 0.61 0.26 0.39 19 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.11 0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.05 -0.03 0.01 -0.01 0.00 0.04 0.04 0.02 22 1 -0.02 0.05 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.05 52 53 54 A A A Frequencies -- 2673.5127 2687.3991 2690.2701 Red. masses -- 1.0907 1.0917 1.0919 Frc consts -- 4.5932 4.6453 4.6561 IR Inten -- 57.9538 62.4810 65.3538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 -0.03 0.02 0.02 0.03 -0.02 7 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 -0.02 0.09 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 -0.09 0.39 -0.64 0.00 -0.02 0.03 17 1 0.03 0.00 -0.03 0.45 -0.06 -0.28 -0.02 0.00 0.01 18 1 0.05 0.02 0.03 -0.31 -0.13 -0.15 0.02 0.01 0.01 19 6 0.03 0.04 0.07 0.00 0.00 0.00 0.02 0.07 -0.05 20 1 0.02 -0.01 0.05 0.01 -0.03 0.02 0.11 -0.67 0.34 21 1 -0.50 -0.50 -0.23 -0.02 -0.02 -0.01 -0.27 -0.25 -0.17 22 1 0.07 -0.04 -0.66 0.00 0.00 0.01 -0.03 0.08 0.49 55 56 57 A A A Frequencies -- 2701.2522 2717.5110 2721.3412 Red. masses -- 1.0684 1.0722 1.0728 Frc consts -- 4.5934 4.6653 4.6811 IR Inten -- 14.6281 49.2020 260.8828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.01 2 6 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.01 -0.02 0.02 3 6 0.01 0.03 -0.02 0.02 0.03 -0.02 -0.01 -0.04 0.03 4 6 0.01 -0.01 0.00 0.01 -0.05 -0.02 0.00 -0.04 -0.01 5 1 -0.05 0.01 0.01 0.31 -0.08 -0.10 0.38 -0.10 -0.12 6 1 0.31 0.59 -0.45 -0.15 -0.30 0.23 0.15 0.30 -0.23 7 1 -0.23 -0.41 0.32 -0.20 -0.36 0.28 0.26 0.46 -0.36 8 1 -0.01 0.09 0.04 -0.09 0.63 0.26 -0.06 0.46 0.19 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.01 -0.01 17 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 21 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2736.3038 2755.4215 2757.2496 Red. masses -- 1.0753 1.0224 1.0222 Frc consts -- 4.7438 4.5737 4.5786 IR Inten -- 244.8327 16.6964 28.4381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.02 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.78 -0.21 -0.25 -0.03 0.01 0.01 -0.02 0.01 0.01 6 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 7 1 -0.06 -0.10 0.08 0.00 0.01 -0.01 0.00 0.01 -0.01 8 1 0.06 -0.47 -0.20 0.00 0.03 0.01 0.00 0.01 0.01 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.02 0.07 -0.32 0.55 0.01 -0.03 0.05 17 1 0.03 0.00 -0.02 0.46 -0.04 -0.33 0.04 0.00 -0.03 18 1 -0.02 -0.01 -0.01 -0.42 -0.16 -0.25 -0.04 -0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 20 1 0.00 -0.01 0.01 -0.01 0.05 -0.02 0.08 -0.56 0.29 21 1 0.01 0.01 0.00 -0.03 -0.03 -0.02 0.34 0.36 0.18 22 1 0.00 0.00 -0.02 0.00 0.00 0.05 0.04 -0.05 -0.55 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1276.163773404.539154281.87906 X 0.99982 -0.01788 -0.00647 Y 0.01790 0.99984 0.00302 Z 0.00641 -0.00313 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06787 0.02544 0.02023 Rotational constants (GHZ): 1.41419 0.53010 0.42148 Zero-point vibrational energy 411067.3 (Joules/Mol) 98.24745 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.32 35.93 50.72 56.57 72.03 (Kelvin) 139.25 157.19 182.92 252.15 266.81 315.83 379.73 408.63 493.46 593.72 650.28 795.75 818.68 900.98 965.10 1090.02 1166.44 1322.08 1338.03 1384.61 1405.54 1412.01 1531.30 1536.22 1538.95 1577.13 1604.67 1610.23 1627.10 1691.99 1714.82 1765.67 1781.01 1781.83 1793.13 1795.15 1819.64 1859.41 1917.42 1921.45 1932.33 2559.07 2588.14 2601.64 2637.26 3843.59 3846.58 3866.56 3870.69 3886.49 3909.89 3915.40 3936.93 3964.43 3967.06 Zero-point correction= 0.156567 (Hartree/Particle) Thermal correction to Energy= 0.170804 Thermal correction to Enthalpy= 0.171748 Thermal correction to Gibbs Free Energy= 0.111441 Sum of electronic and zero-point Energies= -0.068411 Sum of electronic and thermal Energies= -0.054175 Sum of electronic and thermal Enthalpies= -0.053231 Sum of electronic and thermal Free Energies= -0.113537 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.181 46.823 126.926 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 31.298 Vibrational 105.403 40.861 54.327 Vibration 1 0.593 1.985 6.403 Vibration 2 0.593 1.985 6.194 Vibration 3 0.594 1.982 5.510 Vibration 4 0.594 1.981 5.293 Vibration 5 0.595 1.978 4.815 Vibration 6 0.603 1.951 3.518 Vibration 7 0.606 1.942 3.282 Vibration 8 0.611 1.926 2.989 Vibration 9 0.627 1.873 2.378 Vibration 10 0.632 1.860 2.273 Vibration 11 0.647 1.811 1.963 Vibration 12 0.670 1.739 1.636 Vibration 13 0.682 1.703 1.509 Vibration 14 0.722 1.590 1.198 Vibration 15 0.776 1.443 0.917 Vibration 16 0.811 1.357 0.790 Vibration 17 0.908 1.133 0.538 Vibration 18 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.550444D-51 -51.259287 -118.028869 Total V=0 0.570833D+21 20.756509 47.793628 Vib (Bot) 0.408994D-65 -65.388283 -150.562086 Vib (Bot) 1 0.921963D+01 0.964713 2.221334 Vib (Bot) 2 0.829412D+01 0.918770 2.115547 Vib (Bot) 3 0.587142D+01 0.768743 1.770097 Vib (Bot) 4 0.526296D+01 0.721230 1.660694 Vib (Bot) 5 0.412927D+01 0.615874 1.418101 Vib (Bot) 6 0.212171D+01 0.326685 0.752221 Vib (Bot) 7 0.187492D+01 0.272982 0.628564 Vib (Bot) 8 0.160468D+01 0.205389 0.472925 Vib (Bot) 9 0.114793D+01 0.059915 0.137960 Vib (Bot) 10 0.108102D+01 0.033833 0.077904 Vib (Bot) 11 0.901278D+00 -0.045141 -0.103942 Vib (Bot) 12 0.734506D+00 -0.134005 -0.308558 Vib (Bot) 13 0.675502D+00 -0.170373 -0.392299 Vib (Bot) 14 0.540383D+00 -0.267298 -0.615477 Vib (Bot) 15 0.427882D+00 -0.368676 -0.848907 Vib (Bot) 16 0.378821D+00 -0.421566 -0.970692 Vib (Bot) 17 0.282910D+00 -0.548352 -1.262626 Vib (Bot) 18 0.270741D+00 -0.567447 -1.306594 Vib (V=0) 0.424143D+07 6.627512 15.260411 Vib (V=0) 1 0.973317D+01 0.988254 2.275540 Vib (V=0) 2 0.880918D+01 0.944935 2.175794 Vib (V=0) 3 0.639267D+01 0.805683 1.855153 Vib (V=0) 4 0.578666D+01 0.762428 1.755555 Vib (V=0) 5 0.465943D+01 0.668333 1.538894 Vib (V=0) 6 0.267983D+01 0.428107 0.985752 Vib (V=0) 7 0.244044D+01 0.387468 0.892178 Vib (V=0) 8 0.218077D+01 0.338611 0.779680 Vib (V=0) 9 0.175210D+01 0.243558 0.560813 Vib (V=0) 10 0.169105D+01 0.228157 0.525350 Vib (V=0) 11 0.153068D+01 0.184884 0.425712 Vib (V=0) 12 0.138854D+01 0.142558 0.328251 Vib (V=0) 13 0.134042D+01 0.127240 0.292982 Vib (V=0) 14 0.123622D+01 0.092094 0.212055 Vib (V=0) 15 0.115809D+01 0.063743 0.146773 Vib (V=0) 16 0.112730D+01 0.052039 0.119825 Vib (V=0) 17 0.107449D+01 0.031202 0.071846 Vib (V=0) 18 0.106860D+01 0.028813 0.066345 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.154400D+07 6.188646 14.249884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006380 -0.000001151 0.000003452 2 6 0.000003575 -0.000003486 -0.000006611 3 6 0.000012451 0.000010928 0.000009504 4 6 -0.000005049 0.000000082 -0.000004463 5 1 -0.000000962 0.000000390 0.000000070 6 1 -0.000002221 -0.000002238 0.000000878 7 1 -0.000004559 -0.000005136 0.000001987 8 1 0.000003255 0.000000878 -0.000005328 9 6 -0.000003942 0.000001357 0.000003513 10 6 -0.000002767 0.000014415 0.000005019 11 8 0.000000891 -0.000001344 -0.000001346 12 8 0.000006813 -0.000004713 0.000000599 13 8 0.000000085 -0.000005255 -0.000002028 14 8 0.000004552 -0.000009401 -0.000004045 15 6 -0.000002843 0.000003946 -0.000002336 16 1 -0.000001010 -0.000001052 0.000000162 17 1 0.000001152 0.000000767 -0.000001454 18 1 0.000000108 -0.000001075 0.000001455 19 6 -0.000003034 0.000002559 -0.000000515 20 1 -0.000001118 -0.000001011 0.000000314 21 1 -0.000000445 -0.000000051 0.000001394 22 1 0.000001449 0.000000588 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014415 RMS 0.000004261 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008857 RMS 0.000002798 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 --- 0.00010 0.00024 0.00138 0.00180 0.00426 Eigenvalues --- 0.01566 0.01607 0.01871 0.02160 0.02337 Eigenvalues --- 0.02529 0.03094 0.03508 0.05059 0.05237 Eigenvalues --- 0.06009 0.06017 0.06042 0.06050 0.10410 Eigenvalues --- 0.10587 0.10804 0.11137 0.11309 0.11386 Eigenvalues --- 0.12000 0.12344 0.12906 0.13506 0.14234 Eigenvalues --- 0.14291 0.14575 0.14874 0.14958 0.17534 Eigenvalues --- 0.17850 0.21510 0.21631 0.22836 0.25877 Eigenvalues --- 0.25881 0.26235 0.26297 0.26742 0.27148 Eigenvalues --- 0.27235 0.27693 0.27736 0.31286 0.36167 Eigenvalues --- 0.36565 0.41534 0.41956 0.43747 0.50332 Eigenvalues --- 0.50400 0.76772 0.79744 0.91046 0.92412 Angle between quadratic step and forces= 78.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00470344 RMS(Int)= 0.00002099 Iteration 2 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52383 0.00001 0.00000 0.00000 0.00000 2.52383 R2 2.07073 0.00000 0.00000 -0.00001 -0.00001 2.07072 R3 2.80172 0.00000 0.00000 0.00001 0.00001 2.80174 R4 2.52876 0.00001 0.00000 0.00000 0.00000 2.52876 R5 2.07839 0.00000 0.00000 0.00001 0.00001 2.07840 R6 2.79092 0.00000 0.00000 -0.00002 -0.00002 2.79090 R7 2.77497 0.00001 0.00000 0.00005 0.00005 2.77502 R8 2.07975 0.00000 0.00000 -0.00004 -0.00004 2.07971 R9 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 R10 2.27968 0.00000 0.00000 0.00001 0.00001 2.27969 R11 2.60730 0.00000 0.00000 -0.00003 -0.00003 2.60728 R12 2.28667 0.00000 0.00000 -0.00002 -0.00002 2.28665 R13 2.60770 0.00001 0.00000 0.00006 0.00006 2.60775 R14 2.74728 0.00000 0.00000 -0.00001 -0.00001 2.74727 R15 2.74532 0.00000 0.00000 -0.00002 -0.00002 2.74530 R16 2.06926 0.00000 0.00000 -0.00002 -0.00002 2.06925 R17 2.06846 0.00000 0.00000 0.00001 0.00001 2.06847 R18 2.07020 0.00000 0.00000 0.00009 0.00009 2.07029 R19 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R20 2.06951 0.00000 0.00000 -0.00005 -0.00005 2.06946 R21 2.06802 0.00000 0.00000 0.00002 0.00002 2.06804 A1 2.13258 0.00000 0.00000 0.00004 0.00004 2.13262 A2 2.18104 0.00000 0.00000 -0.00007 -0.00007 2.18097 A3 1.96907 0.00000 0.00000 0.00003 0.00003 1.96911 A4 2.14900 0.00000 0.00000 -0.00005 -0.00005 2.14894 A5 2.11147 0.00000 0.00000 0.00006 0.00006 2.11152 A6 2.02269 0.00000 0.00000 0.00000 0.00000 2.02269 A7 2.15841 -0.00001 0.00000 -0.00014 -0.00014 2.15827 A8 2.11849 0.00001 0.00000 0.00011 0.00011 2.11860 A9 2.00603 0.00000 0.00000 0.00003 0.00003 2.00606 A10 2.19922 0.00000 0.00000 -0.00008 -0.00008 2.19914 A11 2.09706 0.00000 0.00000 0.00009 0.00009 2.09715 A12 1.98673 0.00000 0.00000 -0.00001 -0.00001 1.98672 A13 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24728 A14 1.90245 0.00000 0.00000 -0.00007 -0.00007 1.90238 A15 2.13273 0.00000 0.00000 0.00007 0.00007 2.13281 A16 2.26411 0.00001 0.00000 0.00007 0.00007 2.26418 A17 1.89442 0.00000 0.00000 -0.00002 -0.00002 1.89441 A18 2.12465 0.00000 0.00000 -0.00006 -0.00006 2.12459 A19 2.04036 0.00000 0.00000 0.00026 0.00026 2.04062 A20 2.03256 0.00000 0.00000 -0.00009 -0.00009 2.03246 A21 1.79499 0.00000 0.00000 0.00037 0.00037 1.79536 A22 1.88852 0.00000 0.00000 -0.00083 -0.00083 1.88769 A23 1.93169 0.00000 0.00000 0.00053 0.00053 1.93222 A24 1.95378 0.00000 0.00000 -0.00002 -0.00002 1.95376 A25 1.95395 0.00000 0.00000 -0.00013 -0.00013 1.95382 A26 1.93532 0.00000 0.00000 0.00009 0.00009 1.93540 A27 1.79093 0.00000 0.00000 -0.00009 -0.00009 1.79084 A28 1.92088 0.00000 0.00000 -0.00037 -0.00037 1.92051 A29 1.90411 0.00000 0.00000 0.00046 0.00046 1.90457 A30 1.95517 0.00000 0.00000 0.00004 0.00004 1.95521 A31 1.95582 0.00000 0.00000 0.00002 0.00002 1.95584 A32 1.93164 0.00000 0.00000 -0.00005 -0.00005 1.93158 D1 3.12583 0.00000 0.00000 -0.00009 -0.00009 3.12573 D2 0.00559 0.00000 0.00000 -0.00012 -0.00012 0.00547 D3 0.02057 0.00000 0.00000 -0.00018 -0.00018 0.02039 D4 -3.09966 0.00000 0.00000 -0.00021 -0.00021 -3.09987 D5 1.83286 0.00000 0.00000 0.00048 0.00048 1.83333 D6 -1.34922 0.00000 0.00000 0.00043 0.00043 -1.34879 D7 -1.27537 0.00000 0.00000 0.00040 0.00040 -1.27498 D8 1.82573 0.00000 0.00000 0.00035 0.00035 1.82608 D9 -0.03369 0.00000 0.00000 -0.00013 -0.00013 -0.03383 D10 3.13371 0.00000 0.00000 -0.00021 -0.00021 3.13350 D11 3.11601 0.00000 0.00000 0.00000 0.00000 3.11601 D12 0.00023 0.00000 0.00000 -0.00007 -0.00007 0.00016 D13 -0.13453 0.00000 0.00000 -0.00061 -0.00061 -0.13514 D14 3.01131 0.00000 0.00000 -0.00074 -0.00074 3.01057 D15 3.01461 0.00000 0.00000 -0.00048 -0.00048 3.01413 D16 -0.12273 0.00000 0.00000 -0.00061 -0.00061 -0.12334 D17 0.89069 0.00000 0.00000 0.00111 0.00111 0.89180 D18 -2.27110 0.00000 0.00000 0.00114 0.00114 -2.26996 D19 -2.27520 0.00000 0.00000 0.00118 0.00118 -2.27402 D20 0.84620 0.00000 0.00000 0.00121 0.00121 0.84741 D21 -3.13753 0.00000 0.00000 -0.00027 -0.00027 -3.13780 D22 -0.03324 0.00000 0.00000 -0.00032 -0.00032 -0.03356 D23 -3.13431 0.00000 0.00000 -0.00029 -0.00029 -3.13460 D24 0.01113 0.00000 0.00000 -0.00041 -0.00041 0.01072 D25 2.80303 0.00000 0.00000 -0.01089 -0.01089 2.79214 D26 -1.41045 0.00000 0.00000 -0.01110 -0.01110 -1.42155 D27 0.71335 0.00000 0.00000 -0.01121 -0.01121 0.70215 D28 -3.00293 0.00000 0.00000 -0.00663 -0.00663 -3.00956 D29 -0.91917 0.00000 0.00000 -0.00680 -0.00680 -0.92597 D30 1.20337 0.00000 0.00000 -0.00681 -0.00681 1.19656 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.020098 0.001800 NO RMS Displacement 0.004704 0.001200 NO Predicted change in Energy=-5.976542D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H10O4|SJP115|22-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.3642333938,1.3599632035,-0.1332844596|C,0. 66613565,0.5828728256,-0.4158004741|C,0.1046485631,1.7195187073,0.0125 130984|C,-1.2747807321,2.1142774004,-0.3000382894|H,-3.369031599,1.724 262975,-0.3749549675|H,0.1266802533,-0.1657205072,-1.0143288069|H,0.66 95849135,2.4456995978,0.6164436173|H,-1.3667392454,3.1395200196,-0.686 5132339|C,-2.3694844118,-0.0131812592,0.4257984827|C,2.0704224628,0.25 96750028,-0.0921743462|O,-2.7220589275,-0.3822476359,1.5188570265|O,-1 .9352504151,-0.8943619426,-0.5430173432|O,2.9181298886,0.9407009642,0. 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File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 10:10:31 2018.