Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 21324. 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 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem2 15.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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 2.33888 -1.33543 -0.10686 C -0.66614 -0.62439 -0.44299 C -0.11021 -1.77217 -0.03657 C 1.28697 -2.13335 -0.31066 H 3.36669 -1.64765 -0.31623 H -0.11956 0.14011 -1.01256 H 1.42534 -3.15333 -0.69347 H -0.68504 -2.52126 0.5278 C 2.23973 0.03656 0.45043 C -2.07244 -0.30417 -0.12636 O 2.32473 0.40119 1.59682 O -2.9433 -1.00846 0.33085 O 2.05508 0.91953 -0.59352 O -2.29712 1.01991 -0.44389 C 1.92557 2.32678 -0.25273 C -3.62171 1.54389 -0.1595 H 0.87762 2.51637 0.0016 H 2.58401 2.5884 0.58327 H 2.22014 2.83216 -1.17837 H -3.67019 1.79358 0.9048 H -3.67279 2.43551 -0.79273 H -4.3925 0.81033 -0.42222 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(3,8) 1.1 estimate D2E/DX2 ! ! R9 R(4,7) 1.0982 estimate D2E/DX2 ! ! R10 R(9,11) 1.206 estimate D2E/DX2 ! ! R11 R(9,13) 1.3797 estimate D2E/DX2 ! ! R12 R(10,12) 1.2097 estimate D2E/DX2 ! ! R13 R(10,14) 1.38 estimate D2E/DX2 ! ! R14 R(13,15) 1.4537 estimate D2E/DX2 ! ! R15 R(14,16) 1.4526 estimate D2E/DX2 ! ! R16 R(15,17) 1.0949 estimate D2E/DX2 ! ! R17 R(15,18) 1.0958 estimate D2E/DX2 ! ! R18 R(15,19) 1.095 estimate D2E/DX2 ! ! R19 R(16,20) 1.0943 estimate D2E/DX2 ! ! R20 R(16,21) 1.0948 estimate D2E/DX2 ! ! R21 R(16,22) 1.096 estimate D2E/DX2 ! ! A1 A(4,1,5) 122.6772 estimate D2E/DX2 ! ! A2 A(4,1,9) 123.8352 estimate D2E/DX2 ! ! A3 A(5,1,9) 113.4722 estimate D2E/DX2 ! ! A4 A(3,2,6) 123.1849 estimate D2E/DX2 ! ! A5 A(3,2,10) 121.0912 estimate D2E/DX2 ! ! A6 A(6,2,10) 115.7188 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.3152 estimate D2E/DX2 ! ! A8 A(2,3,8) 121.5112 estimate D2E/DX2 ! ! A9 A(4,3,8) 115.172 estimate D2E/DX2 ! ! A10 A(1,4,3) 125.0028 estimate D2E/DX2 ! ! A11 A(1,4,7) 120.5769 estimate D2E/DX2 ! ! A12 A(3,4,7) 114.4102 estimate D2E/DX2 ! ! A13 A(1,9,11) 129.177 estimate D2E/DX2 ! ! A14 A(1,9,13) 108.4474 estimate D2E/DX2 ! ! A15 A(11,9,13) 122.3575 estimate D2E/DX2 ! ! A16 A(2,10,12) 129.8192 estimate D2E/DX2 ! ! A17 A(2,10,14) 108.2874 estimate D2E/DX2 ! ! A18 A(12,10,14) 121.8935 estimate D2E/DX2 ! ! A19 A(9,13,15) 117.0048 estimate D2E/DX2 ! ! A20 A(10,14,16) 116.7126 estimate D2E/DX2 ! ! A21 A(13,15,17) 107.8994 estimate D2E/DX2 ! ! A22 A(13,15,18) 110.8806 estimate D2E/DX2 ! ! A23 A(13,15,19) 102.9824 estimate D2E/DX2 ! ! A24 A(17,15,18) 110.8876 estimate D2E/DX2 ! ! A25 A(17,15,19) 111.9575 estimate D2E/DX2 ! ! A26 A(18,15,19) 111.905 estimate D2E/DX2 ! ! A27 A(14,16,20) 108.2479 estimate D2E/DX2 ! ! A28 A(14,16,21) 102.8901 estimate D2E/DX2 ! ! A29 A(14,16,22) 110.6672 estimate D2E/DX2 ! ! A30 A(20,16,21) 112.0034 estimate D2E/DX2 ! ! A31 A(20,16,22) 110.7756 estimate D2E/DX2 ! ! A32 A(21,16,22) 111.9393 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 179.4159 estimate D2E/DX2 ! ! D2 D(5,1,4,7) 0.6372 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 0.9361 estimate D2E/DX2 ! ! D4 D(9,1,4,7) -177.8426 estimate D2E/DX2 ! ! D5 D(4,1,9,11) 92.6131 estimate D2E/DX2 ! ! D6 D(4,1,9,13) -88.9268 estimate D2E/DX2 ! ! D7 D(5,1,9,11) -85.9919 estimate D2E/DX2 ! ! D8 D(5,1,9,13) 92.4682 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -0.1422 estimate D2E/DX2 ! ! D10 D(6,2,3,8) -179.6588 estimate D2E/DX2 ! ! D11 D(10,2,3,4) -179.2844 estimate D2E/DX2 ! ! D12 D(10,2,3,8) 1.199 estimate D2E/DX2 ! ! D13 D(3,2,10,12) -10.9866 estimate D2E/DX2 ! ! D14 D(3,2,10,14) 169.0063 estimate D2E/DX2 ! ! D15 D(6,2,10,12) 169.8102 estimate D2E/DX2 ! ! D16 D(6,2,10,14) -10.1968 estimate D2E/DX2 ! ! D17 D(2,3,4,1) 48.467 estimate D2E/DX2 ! ! D18 D(2,3,4,7) -132.6876 estimate D2E/DX2 ! ! D19 D(8,3,4,1) -131.9883 estimate D2E/DX2 ! ! D20 D(8,3,4,7) 46.857 estimate D2E/DX2 ! ! D21 D(1,9,13,15) 179.6528 estimate D2E/DX2 ! ! D22 D(11,9,13,15) -1.7603 estimate D2E/DX2 ! ! D23 D(2,10,14,16) -177.9377 estimate D2E/DX2 ! ! D24 D(12,10,14,16) 2.0559 estimate D2E/DX2 ! ! D25 D(9,13,15,17) -84.8295 estimate D2E/DX2 ! ! D26 D(9,13,15,18) 36.7859 estimate D2E/DX2 ! ! D27 D(9,13,15,19) 156.6348 estimate D2E/DX2 ! ! D28 D(10,14,16,20) 80.611 estimate D2E/DX2 ! ! D29 D(10,14,16,21) -160.6935 estimate D2E/DX2 ! ! D30 D(10,14,16,22) -40.9598 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 2.338884 -1.335430 -0.106858 2 6 0 -0.666142 -0.624388 -0.442985 3 6 0 -0.110206 -1.772171 -0.036569 4 6 0 1.286968 -2.133355 -0.310663 5 1 0 3.366692 -1.647648 -0.316227 6 1 0 -0.119564 0.140111 -1.012563 7 1 0 1.425344 -3.153332 -0.693468 8 1 0 -0.685041 -2.521255 0.527796 9 6 0 2.239726 0.036560 0.450426 10 6 0 -2.072442 -0.304166 -0.126363 11 8 0 2.324731 0.401186 1.596818 12 8 0 -2.943300 -1.008462 0.330847 13 8 0 2.055084 0.919528 -0.593517 14 8 0 -2.297121 1.019911 -0.443886 15 6 0 1.925572 2.326775 -0.252726 16 6 0 -3.621713 1.543892 -0.159495 17 1 0 0.877624 2.516366 0.001602 18 1 0 2.584008 2.588397 0.583271 19 1 0 2.220141 2.832156 -1.178365 20 1 0 -3.670189 1.793584 0.904804 21 1 0 -3.672791 2.435510 -0.792731 22 1 0 -4.392504 0.810333 -0.422220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.106243 0.000000 3 C 2.488720 1.338523 0.000000 4 C 1.335945 2.471665 1.468903 0.000000 5 H 1.094397 4.162557 3.490349 2.135695 0.000000 6 H 3.006907 1.098920 2.146969 2.763991 3.979315 7 H 2.117412 3.291294 2.167265 1.098199 2.485604 8 H 3.309545 2.130933 1.100032 2.177682 4.229906 9 C 1.484168 3.111126 3.005138 2.489083 2.166649 10 C 4.530307 1.476642 2.452238 3.829561 5.605816 11 O 2.432806 3.762701 3.649706 3.337564 2.990509 12 O 5.310364 2.435524 2.957138 4.424035 6.375207 13 O 2.324267 3.132317 3.499131 3.160712 2.896135 14 O 5.210927 2.315991 3.569906 4.775618 6.261864 15 C 3.688340 3.932244 4.581754 4.505988 4.228108 16 C 6.619817 3.676575 4.831363 6.135157 7.684289 17 H 4.121089 3.527776 4.401002 4.678138 4.861634 18 H 3.991589 4.683873 5.163094 4.977587 4.400655 19 H 4.304765 4.562796 5.285267 5.126404 4.703882 20 H 6.850047 4.085024 5.125843 6.439846 7.927843 21 H 7.129561 4.304095 5.564923 6.760631 8.151905 22 H 7.072152 3.993073 5.015589 6.397980 8.139903 6 7 8 9 10 6 H 0.000000 7 H 3.651757 0.000000 8 H 3.126554 2.518875 0.000000 9 C 2.778004 3.485272 3.886215 0.000000 10 C 2.190083 4.546852 2.695976 4.363894 0.000000 11 O 3.584914 4.323067 4.329226 1.205982 4.775144 12 O 3.331284 4.973403 2.725264 5.288679 1.209739 13 O 2.347804 4.122469 4.539231 1.379689 4.330373 14 O 2.416443 5.597767 4.010340 4.727553 1.380029 15 C 3.088921 5.520512 5.561287 2.416237 4.787686 16 C 3.868252 6.915333 5.061801 6.082805 2.411775 17 H 2.769387 5.738344 5.300606 2.864647 4.083462 18 H 3.981217 5.994999 6.066160 2.578381 5.527479 19 H 3.570548 6.057466 6.325352 3.235537 5.419363 20 H 4.360872 7.279485 5.260331 6.182288 2.831370 21 H 4.235871 7.565447 5.936326 6.500635 3.242065 22 H 4.365286 7.044968 5.074179 6.733997 2.590816 11 12 13 14 15 11 O 0.000000 12 O 5.598387 0.000000 13 O 2.266926 5.436491 0.000000 14 O 5.090070 2.265404 4.355933 0.000000 15 C 2.699636 5.930453 1.453704 4.424429 0.000000 16 C 6.304808 2.686111 5.727498 1.452576 5.603032 17 H 3.018745 5.208865 2.071345 3.537915 1.094908 18 H 2.424540 6.599413 2.109435 5.228826 1.095844 19 H 3.690826 6.609780 2.006847 4.922331 1.094983 20 H 6.193280 2.951145 5.982281 2.074331 5.739051 21 H 6.768950 3.695339 5.928443 2.004515 5.625397 22 H 7.026035 2.444446 6.450787 2.105949 6.499724 16 17 18 19 20 16 C 0.000000 17 H 4.606049 0.000000 18 H 6.336692 1.804238 0.000000 19 H 6.068359 1.815047 1.815263 0.000000 20 H 1.094271 4.692632 6.312693 6.333578 0.000000 21 H 1.094797 4.619933 6.408142 5.918842 1.814856 22 H 1.096016 5.555576 7.269405 6.956048 1.802641 21 22 21 H 0.000000 22 H 1.815617 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 2.425949 -1.204771 -0.256454 2 6 0 -0.633600 -0.690082 -0.408095 3 6 0 0.018886 -1.805892 -0.060425 4 6 0 1.418870 -2.067161 -0.420232 5 1 0 3.458442 -1.443221 -0.529960 6 1 0 -0.171863 0.120472 -0.988979 7 1 0 1.601954 -3.067775 -0.834108 8 1 0 -0.472312 -2.602857 0.517190 9 6 0 2.268741 0.146158 0.337711 10 6 0 -2.037556 -0.471130 -0.006298 11 8 0 2.394846 0.492821 1.485889 12 8 0 -2.832711 -1.241118 0.481875 13 8 0 1.967182 1.035331 -0.673218 14 8 0 -2.366564 0.840967 -0.279494 15 6 0 1.765066 2.423696 -0.292631 16 6 0 -3.704359 1.269293 0.090397 17 1 0 0.723138 2.537577 0.023977 18 1 0 2.451490 2.712183 0.511404 19 1 0 1.972477 2.965956 -1.221029 20 1 0 -3.708354 1.493992 1.161342 21 1 0 -3.850000 2.167885 -0.517796 22 1 0 -4.438975 0.491112 -0.146305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589427 0.5495465 0.4318014 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.584379922045 -2.276686915465 -0.484628117202 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 -1.197330841270 -1.304065380005 -0.771187500705 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 0.035690310467 -3.412640460165 -0.114187427231 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 2.681276132429 -3.906367915275 -0.794122644007 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 6.535508126385 -2.727292314905 -1.001478985224 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 -0.324773502867 0.227659656592 -1.868898973384 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 3.027254592562 -5.797253669111 -1.576234790477 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 -0.892539823860 -4.918687763672 0.977347583805 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 4.287298454760 0.276198158495 0.638180398447 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 -3.850421935726 -0.890306862991 -0.011900992044 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 4.525602373600 0.931297416735 2.807923807772 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 -5.353048182219 -2.345374057249 0.910612513493 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 3.717435491255 1.956491894540 -1.272196951670 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 -4.472158575171 1.589196950862 -0.528167420060 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 3.335490643814 4.580122235596 -0.552991736306 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 C16 Shell 16 SP 6 bf 49 - 52 -7.000224862818 2.398615581429 0.170825904111 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 H17 Shell 17 S 6 bf 53 - 53 1.366532890939 4.795325917255 0.045310532992 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 54 - 54 4.632645458461 5.125282196334 0.966413604452 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 H19 Shell 19 S 6 bf 55 - 55 3.727441760181 5.604843681450 -2.307410629660 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 H20 Shell 20 S 6 bf 56 - 56 -7.007773702629 2.823236135347 2.194618087868 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 -7.275444969243 4.096709847971 -0.978493335104 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 -8.388446631860 0.928068023923 -0.276476001926 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 411.2012534509 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) = -0.224730576329 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 0.10915 -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 0.01486 -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 0.10552 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 0.03553 0.02063 0.12752 19 7 H 1S 0.00488 0.00082 0.01708 -0.01302 0.16361 20 8 H 1S 0.00614 0.02952 0.01421 -0.02831 0.15090 21 9 C 1S 0.49946 -0.00346 0.09835 -0.01005 0.10994 22 1PX 0.01689 -0.00139 -0.07614 0.00458 -0.01332 23 1PY 0.13225 -0.00085 0.11665 0.00161 -0.16214 24 1PZ 0.24477 -0.00320 -0.33637 0.02038 -0.06408 25 10 C 1S 0.00612 0.50177 0.01194 0.07159 0.08159 26 1PX 0.00367 -0.21448 0.01932 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 0.02128 -0.08070 30 1PX -0.03803 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 0.00123 0.64653 -0.03271 -0.33251 -0.11832 34 1PX 0.00179 0.21224 -0.00419 -0.09411 0.01176 35 1PY 0.00078 0.22562 -0.00391 -0.00331 -0.02128 36 1PZ -0.00065 -0.13602 0.00273 0.03182 0.00405 37 13 O 1S 0.23743 0.00103 0.75706 -0.03365 -0.14526 38 1PX 0.02565 -0.00083 0.01518 -0.00204 0.00196 39 1PY -0.02038 0.00018 0.02296 0.00306 -0.11275 40 1PZ 0.15505 -0.00070 0.16446 -0.00769 -0.02421 41 14 O 1S 0.00192 0.25281 0.03739 0.76275 0.03006 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 0.01617 -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 C 1S -0.00034 0.10097 0.00666 0.25122 -0.03411 50 1PX 0.00011 0.05455 0.00636 0.15694 -0.00254 51 1PY -0.00018 -0.05483 -0.00249 -0.06745 0.00151 52 1PZ 0.00006 -0.00502 -0.00149 -0.03793 0.00115 53 17 H 1S 0.03735 0.00056 0.08628 -0.00138 -0.04452 54 18 H 1S 0.05291 -0.00004 0.08590 -0.00241 -0.05024 55 19 H 1S 0.02295 0.00025 0.08228 -0.00218 -0.04935 56 20 H 1S -0.00008 0.04089 0.00228 0.09042 -0.01376 57 21 H 1S -0.00018 0.02471 0.00218 0.08715 -0.01401 58 22 H 1S -0.00008 0.05442 0.00198 0.09051 -0.01535 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 0.00767 0.01667 9 3 C 1S 0.24847 0.24119 0.20342 -0.19866 0.23014 10 1PX -0.15469 0.07282 -0.11149 -0.15041 -0.05169 11 1PY 0.11036 -0.04026 0.07147 0.14816 0.01909 12 1PZ -0.01793 -0.01677 -0.00664 0.00245 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 -0.10749 0.14197 -0.04626 18 6 H 1S 0.15397 -0.03475 0.04662 0.10474 -0.03524 19 7 H 1S -0.07375 0.10682 -0.10226 -0.14909 -0.15300 20 8 H 1S 0.09944 0.10067 0.08634 -0.10885 0.11309 21 9 C 1S -0.18920 -0.22248 0.08638 0.17402 0.25616 22 1PX -0.01024 -0.00405 -0.02590 0.04663 0.01026 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 0.11588 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 -0.18288 0.08216 -0.00845 -0.12415 0.18868 34 1PX 0.05438 -0.03724 0.00077 0.06147 -0.07703 35 1PY -0.01402 -0.02889 -0.03866 0.00828 -0.08066 36 1PZ -0.01244 0.02188 0.01264 -0.02421 0.05535 37 13 O 1S 0.01304 -0.05190 0.12069 -0.21479 -0.23026 38 1PX -0.04134 -0.06469 0.04661 0.00106 0.04143 39 1PY 0.16403 0.29319 -0.23662 0.02265 -0.10982 40 1PZ -0.02057 -0.04969 0.04443 0.02319 0.11758 41 14 O 1S -0.02391 -0.03763 -0.11367 -0.21126 0.24989 42 1PX 0.17080 -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 -0.02686 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 C 1S -0.21135 0.36382 0.39568 0.28663 -0.21049 50 1PX -0.03250 0.01522 -0.02112 -0.09996 0.15840 51 1PY 0.00279 0.02018 0.03547 0.03818 -0.01555 52 1PZ 0.01247 -0.01193 -0.00237 0.02722 -0.05489 53 17 H 1S 0.07352 0.16599 -0.17940 0.15269 0.11798 54 18 H 1S 0.06703 0.15859 -0.17115 0.14773 0.13364 55 19 H 1S 0.07499 0.18057 -0.19376 0.14872 0.09473 56 20 H 1S -0.08637 0.15780 0.17979 0.14997 -0.13047 57 21 H 1S -0.09274 0.17256 0.19484 0.14818 -0.10178 58 22 H 1S -0.08590 0.15026 0.17006 0.14654 -0.14178 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 0.16806 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 -0.05576 5 2 C 1S 0.23658 -0.21372 0.01205 0.04814 -0.07674 6 1PX 0.12234 -0.12078 -0.25489 0.20960 0.05186 7 1PY -0.01066 -0.23927 -0.08604 -0.07621 -0.15835 8 1PZ -0.03706 0.17181 0.09537 -0.05796 0.13888 9 3 C 1S -0.08773 0.23401 -0.04668 0.09333 0.01217 10 1PX -0.14606 -0.16509 -0.18850 -0.08541 -0.05481 11 1PY 0.24004 -0.19802 -0.11263 0.09075 0.14121 12 1PZ -0.05090 0.17311 0.06266 -0.06019 0.04503 13 4 C 1S -0.14025 -0.16724 0.05875 -0.08211 -0.05208 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 -0.11957 -0.09275 0.19818 -0.01143 -0.20204 20 8 H 1S -0.11641 0.29079 0.10331 0.00605 -0.03248 21 9 C 1S -0.17828 -0.02869 -0.01709 -0.12089 -0.09826 22 1PX 0.04075 0.17573 0.07877 0.15907 -0.23274 23 1PY -0.12398 -0.20954 0.25643 0.17953 0.04408 24 1PZ 0.05973 0.03224 -0.06520 -0.16977 -0.10199 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 0.04740 -0.01246 0.21954 0.21663 30 1PX 0.03783 0.12173 0.05942 0.17427 -0.16845 31 1PY -0.04051 -0.12393 0.18451 0.25115 0.13810 32 1PZ 0.16173 0.06664 -0.06330 0.17962 0.25094 33 12 O 1S 0.21621 -0.18931 -0.06156 0.10362 -0.26030 34 1PX -0.04766 0.10149 0.20269 -0.24165 0.20584 35 1PY -0.16515 0.08803 -0.12543 0.05527 0.20768 36 1PZ 0.06434 -0.03789 -0.02568 0.04939 -0.03038 37 13 O 1S 0.18618 0.14537 -0.10595 -0.02972 -0.00298 38 1PX -0.07196 0.05998 0.17182 0.23116 -0.14157 39 1PY 0.16907 0.19148 -0.10535 -0.17480 -0.21384 40 1PZ -0.21494 -0.21745 0.20628 0.05630 0.06651 41 14 O 1S 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33 34 35 O O O V V Eigenvalues -- -0.41189 -0.40774 -0.39633 -0.03526 0.00502 1 1 C 1S 0.07325 -0.02425 0.03586 -0.04133 -0.00592 2 1PX -0.04885 0.04797 0.03938 -0.03483 -0.08414 3 1PY 0.22979 -0.11309 -0.18048 0.17398 0.08961 4 1PZ 0.13272 -0.05083 0.47598 -0.41030 -0.41638 5 2 C 1S 0.04511 0.06414 0.01808 0.02685 0.03868 6 1PX -0.08535 -0.29371 -0.12848 -0.13217 0.06510 7 1PY -0.00276 -0.05275 -0.27279 -0.23007 0.03280 8 1PZ 0.11117 0.00839 -0.45209 -0.37233 0.16524 9 3 C 1S -0.02634 0.01171 -0.00779 -0.00742 -0.01544 10 1PX -0.00585 0.06047 -0.11052 0.14948 -0.09686 11 1PY 0.04693 -0.05631 -0.13214 0.22562 -0.18824 12 1PZ 0.04904 -0.09762 -0.38662 0.42261 -0.33161 13 4 C 1S 0.01357 0.02382 -0.00890 0.01536 0.00006 14 1PX -0.01235 -0.08352 0.06173 0.06907 0.08230 15 1PY -0.10663 0.08859 -0.09100 -0.13897 -0.19715 16 1PZ 0.02279 0.02813 0.37556 0.35884 0.51563 17 5 H 1S -0.06497 0.05835 -0.01493 0.00882 -0.00340 18 6 H 1S -0.04466 -0.09158 -0.00918 -0.00510 0.01355 19 7 H 1S 0.09370 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0.00000 0.84441 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 0.97472 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 0.83380 20 8 H 1S 0.82612 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 1.85233 34 1PX 1.57657 35 1PY 1.59118 36 1PZ 1.49037 37 13 O 1S 1.85079 38 1PX 1.80339 39 1PY 1.28409 40 1PZ 1.49666 41 14 O 1S 1.84976 42 1PX 1.40290 43 1PY 1.41380 44 1PZ 1.76543 45 15 C 1S 1.10594 46 1PX 1.15024 47 1PY 0.78690 48 1PZ 1.14162 49 16 C 1S 1.10478 50 1PX 0.83838 51 1PY 1.10444 52 1PZ 1.13169 53 17 H 1S 0.84981 54 18 H 1S 0.84354 55 19 H 1S 0.84273 56 20 H 1S 0.85367 57 21 H 1S 0.84442 58 22 H 1S 0.84441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.276691 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 4.074375 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 0.787716 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 C 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 6.510457 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 C 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 H 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 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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 C 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 H 0.842734 0.000000 0.000000 0.000000 20 H 0.000000 0.853666 0.000000 0.000000 21 H 0.000000 0.000000 0.844422 0.000000 22 H 0.000000 0.000000 0.000000 0.844408 Mulliken charges: 1 1 C -0.276691 2 C -0.311491 3 C -0.042019 4 C -0.074375 5 H 0.193538 6 H 0.212284 7 H 0.166196 8 H 0.173880 9 C 0.633511 10 C 0.633930 11 O -0.488939 12 O -0.510457 13 O -0.434925 14 O -0.431896 15 C -0.184687 16 C -0.179281 17 H 0.150193 18 H 0.156461 19 H 0.157266 20 H 0.146334 21 H 0.155578 22 H 0.155592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083153 2 C -0.099208 3 C 0.131861 4 C 0.091821 9 C 0.633511 10 C 0.633930 11 O -0.488939 12 O -0.510457 13 O -0.434925 14 O -0.431896 15 C 0.279233 16 C 0.278223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6324 Y= 0.7405 Z= -2.2099 Tot= 2.4150 N-N= 4.112012534509D+02 E-N=-7.379751116383D+02 KE=-3.932409847663D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189236 -0.972762 2 O -1.182448 -0.971374 3 O -1.126206 -0.919919 4 O -1.122378 -0.915017 5 O -1.083263 -1.054040 6 O -1.021650 -0.973097 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 -0.708906 -0.665058 13 O -0.679698 -0.580621 14 O -0.641682 -0.535459 15 O -0.632327 -0.520183 16 O -0.616533 -0.493362 17 O -0.615441 -0.497685 18 O -0.605455 -0.513494 19 O -0.588565 -0.531384 20 O -0.555173 -0.490477 21 O -0.535745 -0.470377 22 O -0.532958 -0.467132 23 O -0.523000 -0.452666 24 O -0.517283 -0.471586 25 O -0.498053 -0.448706 26 O -0.482798 -0.395161 27 O -0.474448 -0.392874 28 O -0.445807 -0.418036 29 O -0.421550 -0.283042 30 O -0.419010 -0.279913 31 O -0.411892 -0.258661 32 O -0.407737 -0.262393 33 O -0.396328 -0.384509 34 V -0.035256 -0.293617 35 V 0.005020 -0.256699 36 V 0.018387 -0.204681 37 V 0.041270 -0.200570 38 V 0.046133 -0.193867 39 V 0.049667 -0.217312 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 -0.134182 46 V 0.162968 -0.112683 47 V 0.168395 -0.126979 48 V 0.171396 -0.203559 49 V 0.182837 -0.242078 50 V 0.184910 -0.227412 51 V 0.188593 -0.251522 52 V 0.189877 -0.242999 53 V 0.190544 -0.236503 54 V 0.191022 -0.246786 55 V 0.192216 -0.230147 56 V 0.204388 -0.269680 57 V 0.205853 -0.268454 58 V 0.209683 -0.248021 Total kinetic energy from orbitals=-3.932409847663D+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 0.000000831 -0.000014844 0.000021835 2 6 -0.000019315 0.000050005 0.000027355 3 6 -0.000021959 0.000045426 0.000024153 4 6 -0.000027179 0.000024331 0.000024381 5 1 -0.000003320 -0.000005372 0.000000964 6 1 -0.000001661 0.000004558 0.000005115 7 1 -0.000005170 0.000002195 0.000001843 8 1 -0.000002795 0.000004009 0.000000568 9 6 0.000100436 0.000021148 0.000075440 10 6 -0.000037270 0.000019465 -0.000014601 11 8 0.000438458 -0.000028629 -0.000128423 12 8 -0.000041832 -0.000006117 -0.000075094 13 8 -0.000145195 -0.000045866 0.000105295 14 8 -0.000091505 0.000020303 -0.000013637 15 6 -0.000027027 -0.000005622 0.000053731 16 6 -0.000107662 -0.000040399 -0.000077550 17 1 0.000041453 -0.000005587 0.000014598 18 1 -0.000010413 -0.000010888 -0.000039521 19 1 -0.000028465 -0.000013128 0.000026196 20 1 -0.000017402 -0.000020904 -0.000028303 21 1 -0.000005528 -0.000008149 0.000011817 22 1 0.000012520 0.000014062 -0.000016160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438458 RMS 0.000069485 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 0.001387563 RMS 0.000308201 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=-1.72974806D-04 EMin= 9.75375902D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06145508 RMS(Int)= 0.00134387 Iteration 2 RMS(Cart)= 0.00246850 RMS(Int)= 0.00002445 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00002442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002442 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 -0.00001 -0.00001 2.06811 R3 2.80467 -0.00007 0.00000 -0.00019 -0.00019 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 2.07530 0.00000 0.00000 -0.00001 -0.00001 2.07529 R10 2.27898 -0.00010 0.00000 -0.00010 -0.00010 2.27888 R11 2.60723 -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 2.06908 -0.00004 0.00000 -0.00011 -0.00011 2.06897 R17 2.07085 -0.00004 0.00000 -0.00011 -0.00011 2.07073 R18 2.06922 -0.00004 0.00000 -0.00010 -0.00010 2.06911 R19 2.06787 -0.00003 0.00000 -0.00009 -0.00009 2.06778 R20 2.06887 -0.00001 0.00000 -0.00004 -0.00004 2.06883 R21 2.07117 -0.00001 0.00000 -0.00004 -0.00004 2.07113 A1 2.14112 -0.00047 0.00000 -0.00216 -0.00216 2.13896 A2 2.16133 0.00095 0.00000 0.00430 0.00430 2.16563 A3 1.98046 -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 -0.00310 2.10137 A12 1.99683 -0.00069 0.00000 -0.00308 -0.00310 1.99374 A13 2.25456 -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 -0.00070 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 1.88320 0.00001 0.00000 0.00006 0.00006 1.88326 A22 1.93523 -0.00001 0.00000 -0.00009 -0.00009 1.93514 A23 1.79738 0.00001 0.00000 0.00006 0.00006 1.79744 A24 1.93535 0.00000 0.00000 -0.00005 -0.00005 1.93531 A25 1.95403 0.00000 0.00000 0.00001 0.00001 1.95403 A26 1.95311 0.00000 0.00000 0.00001 0.00001 1.95312 A27 1.88928 0.00003 0.00000 0.00017 0.00017 1.88945 A28 1.79577 0.00001 0.00000 0.00006 0.00006 1.79583 A29 1.93151 -0.00002 0.00000 -0.00012 -0.00012 1.93138 A30 1.95483 0.00000 0.00000 0.00004 0.00004 1.95487 A31 1.93340 -0.00001 0.00000 -0.00003 -0.00003 1.93337 A32 1.95371 -0.00001 0.00000 -0.00011 -0.00011 1.95360 D1 3.13140 0.00046 0.00000 0.01642 0.01642 -3.13537 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 1.61640 0.00035 0.00000 0.03581 0.03581 1.65221 D6 -1.55207 0.00029 0.00000 0.03104 0.03104 -1.52102 D7 -1.50084 0.00040 0.00000 0.03842 0.03842 -1.46242 D8 1.61387 0.00034 0.00000 0.03366 0.03366 1.64753 D9 -0.00248 -0.00036 0.00000 -0.01268 -0.01268 -0.01516 D10 -3.13564 0.00014 0.00000 0.01073 0.01072 -3.12491 D11 -3.12910 -0.00075 0.00000 -0.03158 -0.03158 3.12250 D12 0.02093 -0.00025 0.00000 -0.00818 -0.00818 0.01274 D13 -0.19175 0.00008 0.00000 0.00246 0.00246 -0.18929 D14 2.94972 0.00043 0.00000 0.02813 0.02813 2.97784 D15 2.96375 -0.00028 0.00000 -0.01510 -0.01510 2.94865 D16 -0.17797 0.00006 0.00000 0.01057 0.01056 -0.16740 D17 0.84591 0.00030 0.00000 0.02054 0.02054 0.86645 D18 -2.31584 0.00051 0.00000 0.03048 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 0.82625 D21 3.13553 0.00002 0.00000 0.00189 0.00189 3.13742 D22 -0.03072 -0.00004 0.00000 -0.00249 -0.00249 -0.03322 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 -1.48055 0.00004 0.00000 0.00386 0.00386 -1.47670 D26 0.64204 0.00004 0.00000 0.00378 0.00378 0.64582 D27 2.73379 0.00004 0.00000 0.00379 0.00379 2.73758 D28 1.40693 -0.00003 0.00000 -0.00270 -0.00270 1.40423 D29 -2.80463 -0.00002 0.00000 -0.00254 -0.00254 -2.80717 D30 -0.71488 -0.00003 0.00000 -0.00269 -0.00269 -0.71758 Item Value Threshold Converged? Maximum Force 0.001388 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.260172 0.001800 NO RMS Displacement 0.062985 0.001200 NO Predicted change in Energy=-8.738506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.345988 -1.340325 -0.137276 2 6 0 -0.673943 -0.604077 -0.417252 3 6 0 -0.110575 -1.745793 -0.003408 4 6 0 1.276218 -2.121931 -0.310559 5 1 0 3.360261 -1.666345 -0.387597 6 1 0 -0.138601 0.151074 -1.009519 7 1 0 1.390406 -3.141194 -0.703105 8 1 0 -0.678537 -2.489095 0.575372 9 6 0 2.292921 0.026199 0.439132 10 6 0 -2.081247 -0.289370 -0.097988 11 8 0 2.462408 0.378096 1.580057 12 8 0 -2.945217 -0.995039 0.370052 13 8 0 2.042741 0.921729 -0.579952 14 8 0 -2.326526 1.020039 -0.458339 15 6 0 1.947664 2.325670 -0.215141 16 6 0 -3.664204 1.526667 -0.204981 17 1 0 0.922471 2.518323 0.117367 18 1 0 2.667166 2.573856 0.573188 19 1 0 2.176988 2.839966 -1.154171 20 1 0 -3.731110 1.804784 0.851190 21 1 0 -3.723760 2.399208 -0.863510 22 1 0 -4.417752 0.771658 -0.456634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.120966 0.000000 3 C 2.493396 1.338718 0.000000 4 C 1.336166 2.473539 1.469359 0.000000 5 H 1.094394 4.171821 3.492937 2.134649 0.000000 6 H 3.026262 1.098920 2.147359 2.767094 3.991470 7 H 2.115757 3.283323 2.165563 1.098194 2.480938 8 H 3.312898 2.130403 1.100030 2.177327 4.232743 9 C 1.484065 3.151654 3.018707 2.492024 2.165040 10 C 4.550435 1.476981 2.452277 3.830932 5.620493 11 O 2.432233 3.845855 3.693035 3.351359 2.976161 12 O 5.326674 2.435443 2.956062 4.421949 6.386214 13 O 2.324824 3.120084 3.476326 3.150237 2.910495 14 O 5.244691 2.317427 3.573126 4.782633 6.289769 15 C 3.688393 3.936635 4.567055 4.499011 4.238084 16 C 6.659327 3.677878 4.835071 6.142572 7.718275 17 H 4.120728 3.547356 4.389129 4.673351 4.869214 18 H 3.991080 4.716274 5.167947 4.976560 4.402588 19 H 4.305516 4.531257 5.252274 5.113070 4.721717 20 H 6.913747 4.093632 5.142491 6.468546 7.991925 21 H 7.166125 4.303516 5.565601 6.763596 8.181599 22 H 7.092999 3.988772 5.009466 6.388700 8.151448 6 7 8 9 10 6 H 0.000000 7 H 3.642909 0.000000 8 H 3.126324 2.517987 0.000000 9 C 2.833105 3.485917 3.895489 0.000000 10 C 2.190605 4.533370 2.694402 4.418306 0.000000 11 O 3.677321 4.329829 4.369865 1.205930 4.889391 12 O 3.330748 4.955328 2.722535 5.337209 1.209741 13 O 2.353017 4.116801 4.513740 1.379527 4.325081 14 O 2.417832 5.584922 4.012287 4.809622 1.380061 15 C 3.116474 5.516815 5.541102 2.415542 4.804611 16 C 3.869032 6.898271 5.064534 6.176862 2.411471 17 H 2.828358 5.737793 5.277048 2.862227 4.117261 18 H 4.030777 5.993399 6.068543 2.578485 5.585335 19 H 3.551481 6.049500 6.288421 3.235636 5.388955 20 H 4.370711 7.287555 5.275574 6.294610 2.829924 21 H 4.234240 7.541649 5.936268 6.597613 3.242272 22 H 4.359121 7.007557 5.067472 6.811112 2.591074 11 12 13 14 15 11 O 0.000000 12 O 5.708942 0.000000 13 O 2.266560 5.427360 0.000000 14 O 5.244143 2.264852 4.372064 0.000000 15 C 2.698285 5.942209 1.453678 4.475770 0.000000 16 C 6.483899 2.684513 5.751154 1.452669 5.668472 17 H 3.015201 5.231307 2.071321 3.623848 1.094850 18 H 2.424267 6.654106 2.109304 5.330606 1.095784 19 H 3.690294 6.577804 2.006834 4.906929 1.094928 20 H 6.397371 2.947564 6.013760 2.074500 5.801453 21 H 6.951589 3.694417 5.959520 2.004628 5.708839 22 H 7.186070 2.443970 6.463412 2.105926 6.556813 16 17 18 19 20 16 C 0.000000 17 H 4.703709 0.000000 18 H 6.464395 1.804111 0.000000 19 H 6.061785 1.814959 1.815175 0.000000 20 H 1.094222 4.764814 6.450326 6.324453 0.000000 21 H 1.094776 4.750134 6.552751 5.924321 1.814825 22 H 1.095994 5.647858 7.382718 6.946586 1.802562 21 22 21 H 0.000000 22 H 1.815514 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 2.420694 -1.212633 -0.305767 2 6 0 -0.651734 -0.670180 -0.385542 3 6 0 0.007971 -1.782181 -0.038545 4 6 0 1.394798 -2.058478 -0.437777 5 1 0 3.436701 -1.464871 -0.624835 6 1 0 -0.203059 0.132975 -0.986589 7 1 0 1.550141 -3.058009 -0.865370 8 1 0 -0.474778 -2.575333 0.551312 9 6 0 2.315109 0.132786 0.311606 10 6 0 -2.054307 -0.456812 0.025233 11 8 0 2.530755 0.466813 1.450110 12 8 0 -2.841060 -1.229184 0.523165 13 8 0 1.946348 1.034775 -0.664881 14 8 0 -2.404689 0.842096 -0.282400 15 6 0 1.783636 2.419974 -0.255093 16 6 0 -3.754253 1.253122 0.063984 17 1 0 0.770323 2.536427 0.142817 18 1 0 2.532345 2.695471 0.496092 19 1 0 1.921866 2.971276 -1.190949 20 1 0 -3.774490 1.500076 1.129783 21 1 0 -3.909718 2.135833 -0.564654 22 1 0 -4.471647 0.456567 -0.164162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3771779 0.5373975 0.4251126 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 410.4075361563 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001541 -0.004096 0.001258 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) = -0.224816109682 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 -0.000640392 -0.000207271 0.000366894 2 6 0.000230698 -0.000341463 0.000143768 3 6 -0.000013886 -0.000350848 -0.000721439 4 6 0.000103229 0.001094256 -0.000114226 5 1 0.000147358 -0.000114541 0.000226203 6 1 0.000285496 0.000220622 0.000520861 7 1 -0.000095750 -0.000190601 -0.000036635 8 1 0.000128611 0.000196496 0.000504739 9 6 -0.000005445 -0.000150225 -0.000488177 10 6 -0.000279014 -0.000253182 -0.001742270 11 8 0.000275040 -0.000084047 0.000045000 12 8 0.000122896 0.000073839 0.000787055 13 8 -0.000259064 0.000005968 0.000095617 14 8 0.000068618 0.000066168 0.000376490 15 6 -0.000096516 0.000034594 0.000005913 16 6 -0.000013989 0.000007291 0.000106347 17 1 0.000049177 0.000010543 -0.000013953 18 1 0.000015143 -0.000007269 -0.000021098 19 1 -0.000023811 -0.000001587 0.000003727 20 1 -0.000057717 0.000001750 -0.000021459 21 1 0.000036670 -0.000003568 -0.000002053 22 1 0.000022647 -0.000006927 -0.000021304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742270 RMS 0.000346187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703170 RMS 0.000216593 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 3.0309D-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 --- 0.01274 0.01595 0.01946 0.01960 0.02040 Eigenvalues --- 0.02070 0.02094 0.02651 0.02759 0.03870 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 0.34133 0.34148 Eigenvalues --- 0.34243 0.34251 0.34264 0.34319 0.34324 Eigenvalues --- 0.34964 0.36419 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=-1.86391576D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99643 0.00357 Iteration 1 RMS(Cart)= 0.05438183 RMS(Int)= 0.00178352 Iteration 2 RMS(Cart)= 0.00248769 RMS(Int)= 0.00004716 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00004712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004712 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 2.52416 R2 2.06811 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 2.06897 -0.00005 0.00000 -0.00024 -0.00024 2.06873 R17 2.07073 -0.00001 0.00000 -0.00012 -0.00012 2.07061 R18 2.06911 -0.00001 0.00000 -0.00012 -0.00012 2.06899 R19 2.06778 -0.00002 0.00000 -0.00013 -0.00013 2.06765 R20 2.06883 0.00000 0.00000 -0.00005 -0.00005 2.06878 R21 2.07113 -0.00001 0.00000 -0.00006 -0.00006 2.07107 A1 2.13896 0.00003 0.00001 -0.00173 -0.00172 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 0.00241 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 1.88326 0.00004 0.00000 0.00029 0.00029 1.88355 A22 1.93514 -0.00002 0.00000 -0.00020 -0.00020 1.93495 A23 1.79744 0.00000 0.00000 0.00002 0.00002 1.79746 A24 1.93531 0.00001 0.00000 0.00005 0.00005 1.93535 A25 1.95403 -0.00002 0.00000 -0.00014 -0.00014 1.95390 A26 1.95312 0.00000 0.00000 -0.00002 -0.00002 1.95311 A27 1.88945 0.00012 0.00000 0.00092 0.00092 1.89038 A28 1.79583 -0.00007 0.00000 -0.00040 -0.00040 1.79543 A29 1.93138 -0.00005 0.00000 -0.00045 -0.00045 1.93094 A30 1.95487 0.00000 0.00000 0.00005 0.00005 1.95492 A31 1.93337 -0.00001 0.00000 -0.00001 -0.00001 1.93336 A32 1.95360 0.00001 0.00000 -0.00011 -0.00011 1.95348 D1 -3.13537 0.00004 -0.00006 0.01726 0.01720 -3.11816 D2 0.01702 0.00002 -0.00002 0.00664 0.00662 0.02364 D3 0.03560 -0.00005 -0.00007 0.01537 0.01531 0.05090 D4 -3.09520 -0.00007 -0.00003 0.00475 0.00472 -3.09048 D5 1.65221 0.00029 -0.00013 0.06224 0.06211 1.71432 D6 -1.52102 0.00045 -0.00011 0.07040 0.07028 -1.45074 D7 -1.46242 0.00021 -0.00014 0.06051 0.06037 -1.40204 D8 1.64753 0.00037 -0.00012 0.06867 0.06855 1.71608 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 -0.02459 3.09790 D12 0.01274 -0.00029 0.00003 -0.01758 -0.01755 -0.00481 D13 -0.18929 0.00038 -0.00001 0.03443 0.03441 -0.15488 D14 2.97784 -0.00049 -0.00010 -0.00706 -0.00715 2.97069 D15 2.94865 0.00061 0.00005 0.02942 0.02947 2.97811 D16 -0.16740 -0.00026 -0.00004 -0.01206 -0.01210 -0.17950 D17 0.86645 -0.00021 -0.00007 0.00673 0.00666 0.87311 D18 -2.28535 -0.00019 -0.00011 0.01678 0.01667 -2.26868 D19 -2.30514 0.00007 0.00001 0.00001 0.00002 -2.30512 D20 0.82625 0.00009 -0.00003 0.01007 0.01003 0.83628 D21 3.13742 -0.00008 -0.00001 -0.00471 -0.00472 3.13270 D22 -0.03322 0.00006 0.00001 0.00274 0.00275 -0.03047 D23 -3.12845 0.00036 0.00008 0.00667 0.00676 -3.12169 D24 0.03625 -0.00043 0.00000 -0.03084 -0.03085 0.00540 D25 -1.47670 0.00002 -0.00001 0.00631 0.00629 -1.47041 D26 0.64582 0.00004 -0.00001 0.00643 0.00642 0.65224 D27 2.73758 0.00003 -0.00001 0.00633 0.00631 2.74390 D28 1.40423 -0.00002 0.00001 -0.00485 -0.00484 1.39939 D29 -2.80717 0.00000 0.00001 -0.00459 -0.00458 -2.81175 D30 -0.71758 -0.00005 0.00001 -0.00516 -0.00515 -0.72273 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.261562 0.001800 NO RMS Displacement 0.055152 0.001200 NO Predicted change in Energy=-7.895927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357914 -1.350132 -0.145703 2 6 0 -0.664407 -0.592592 -0.415033 3 6 0 -0.104089 -1.730259 0.013178 4 6 0 1.277152 -2.119772 -0.299922 5 1 0 3.363112 -1.687896 -0.416970 6 1 0 -0.124489 0.157041 -1.010177 7 1 0 1.375951 -3.141372 -0.691338 8 1 0 -0.673100 -2.463173 0.604241 9 6 0 2.335837 0.016219 0.431618 10 6 0 -2.076286 -0.279309 -0.113945 11 8 0 2.589393 0.369907 1.556268 12 8 0 -2.934569 -0.975564 0.378278 13 8 0 1.989067 0.907902 -0.562082 14 8 0 -2.320992 1.029633 -0.476226 15 6 0 1.901526 2.309927 -0.188047 16 6 0 -3.661094 1.534001 -0.230628 17 1 0 0.906340 2.484626 0.233267 18 1 0 2.682915 2.570583 0.534509 19 1 0 2.038576 2.828272 -1.142647 20 1 0 -3.737047 1.807818 0.825982 21 1 0 -3.716271 2.409030 -0.886190 22 1 0 -4.411678 0.779212 -0.491502 --------------------------------------------------------------------- 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 1.335730 2.472888 1.468869 0.000000 5 H 1.094575 4.173799 3.494038 2.133412 0.000000 6 H 3.030051 1.098935 2.146992 2.766394 3.989868 7 H 2.114358 3.276535 2.162892 1.098469 2.477233 8 H 3.314863 2.130274 1.100133 2.176905 4.234965 9 C 1.483477 3.176307 3.029606 2.493677 2.163193 10 C 4.561776 1.477229 2.451730 3.829809 5.626988 11 O 2.430807 3.924238 3.747888 3.371338 2.954126 12 O 5.331531 2.435086 2.952030 4.416759 6.387536 13 O 2.325540 3.051890 3.416448 3.121275 2.940616 14 O 5.259723 2.319404 3.573679 4.785026 6.300597 15 C 3.688647 3.880740 4.515094 4.474884 4.262772 16 C 6.674870 3.679204 4.833955 6.143381 7.730124 17 H 4.117772 3.515225 4.339891 4.649975 4.885537 18 H 3.992533 4.702326 5.151351 4.967079 4.416177 19 H 4.307545 4.420164 5.167896 5.076721 4.762014 20 H 6.932919 4.091847 5.135857 6.468061 8.011068 21 H 7.181598 4.306461 5.566906 6.766685 8.192841 22 H 7.105002 3.991207 5.010735 6.387769 8.157177 6 7 8 9 10 6 H 0.000000 7 H 3.637651 0.000000 8 H 3.126154 2.517357 0.000000 9 C 2.855137 3.486086 3.902676 0.000000 10 C 2.191608 4.521363 2.693322 4.455536 0.000000 11 O 3.741271 4.342033 4.424540 1.205912 4.997965 12 O 3.332739 4.941192 2.716299 5.363175 1.209835 13 O 2.287292 4.097467 4.451021 1.379415 4.258802 14 O 2.423045 5.577719 4.010318 4.851520 1.380021 15 C 3.068477 5.499654 5.480775 2.415306 4.746854 16 C 3.874441 6.887901 5.059893 6.221367 2.411084 17 H 2.833092 5.720776 5.207011 2.859341 4.081171 18 H 4.011578 5.986425 6.050322 2.579888 5.585014 19 H 3.439749 6.023239 6.197112 3.236405 5.258078 20 H 4.375742 7.275953 5.261018 6.343916 2.828019 21 H 4.241194 7.534962 5.934698 6.640043 3.242388 22 H 4.363039 6.993394 5.068597 6.852975 2.591731 11 12 13 14 15 11 O 0.000000 12 O 5.806212 0.000000 13 O 2.266547 5.354802 0.000000 14 O 5.355199 2.264391 4.312633 0.000000 15 C 2.698050 5.873923 1.453698 4.421748 0.000000 16 C 6.604294 2.682633 5.694399 1.452783 5.616637 17 H 3.009159 5.171704 2.071457 3.610548 1.094723 18 H 2.428110 6.644975 2.109134 5.332467 1.095718 19 H 3.692033 6.443178 2.006821 4.762883 1.094864 20 H 6.528763 2.931147 5.960282 2.075218 5.750989 21 H 7.062933 3.696676 5.908411 2.004398 5.661878 22 H 7.305880 2.453081 6.402428 2.105685 6.503208 16 17 18 19 20 16 C 0.000000 17 H 4.688320 0.000000 18 H 6.473514 1.803983 0.000000 19 H 5.915501 1.814715 1.815056 0.000000 20 H 1.094152 4.729739 6.471683 6.186651 0.000000 21 H 1.094752 4.756831 6.556987 5.775794 1.814778 22 H 1.095965 5.631611 7.388840 6.799148 1.802477 21 22 21 H 0.000000 22 H 1.815400 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 2.434322 -1.198686 -0.328084 2 6 0 -0.647197 -0.666995 -0.376780 3 6 0 0.023772 -1.768310 -0.018294 4 6 0 1.405759 -2.044480 -0.432322 5 1 0 3.441158 -1.452799 -0.674207 6 1 0 -0.205977 0.134927 -0.984976 7 1 0 1.553445 -3.046387 -0.857770 8 1 0 -0.447913 -2.555683 0.588213 9 6 0 2.349946 0.148456 0.287377 10 6 0 -2.054819 -0.468868 0.025153 11 8 0 2.652073 0.494532 1.402354 12 8 0 -2.823724 -1.239411 0.553122 13 8 0 1.871439 1.033740 -0.656068 14 8 0 -2.420033 0.825653 -0.283546 15 6 0 1.705520 2.416125 -0.238071 16 6 0 -3.774190 1.220986 0.063655 17 1 0 0.730914 2.505011 0.252502 18 1 0 2.512501 2.718778 0.438524 19 1 0 1.738760 2.965114 -1.184767 20 1 0 -3.798577 1.463968 1.130207 21 1 0 -3.938456 2.104079 -0.562162 22 1 0 -4.482569 0.417525 -0.168267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3960422 0.5349162 0.4238778 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 410.5736169266 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001192 -0.004297 -0.004546 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) = -0.224858230262 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 0.000063799 0.000027137 0.000206696 2 6 -0.000725038 -0.000833188 -0.001314999 3 6 -0.000183171 -0.000636072 -0.000279120 4 6 0.000050707 0.001067170 -0.000577166 5 1 0.000261440 -0.000296358 0.000565660 6 1 0.000330525 0.000341063 0.000306435 7 1 -0.000081928 -0.000313272 0.000011674 8 1 0.000052229 0.000132060 0.000327605 9 6 -0.001045963 -0.000326188 -0.000246787 10 6 0.001089932 0.001150962 0.002544967 11 8 0.000601644 0.000032248 -0.000008067 12 8 -0.000405620 -0.000459444 -0.000756029 13 8 0.000156955 0.000363281 0.000006208 14 8 -0.000145122 -0.000374847 -0.000737815 15 6 -0.000024329 0.000098598 -0.000041962 16 6 -0.000013426 -0.000018033 -0.000029131 17 1 -0.000017268 0.000023863 0.000003224 18 1 0.000020033 -0.000017795 -0.000013621 19 1 -0.000014345 0.000017537 -0.000024174 20 1 -0.000021798 -0.000044247 0.000023461 21 1 0.000028785 0.000029816 -0.000002708 22 1 0.000021960 0.000035708 0.000035649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544967 RMS 0.000528908 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 0.000920559 RMS 0.000261302 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= 5.33D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0973D-01 4.5651D-01 Trust test= 5.33D-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 0.34142 0.34151 Eigenvalues --- 0.34243 0.34252 0.34265 0.34322 0.34334 Eigenvalues --- 0.35019 0.36441 0.37773 0.37908 0.49103 Eigenvalues --- 0.49258 0.57675 0.58789 1.00113 1.01896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.41272869D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67597 0.63115 -0.30712 Iteration 1 RMS(Cart)= 0.03054207 RMS(Int)= 0.00058838 Iteration 2 RMS(Cart)= 0.00064024 RMS(Int)= 0.00001448 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52416 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 0.00028 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 2.06873 0.00002 0.00004 -0.00015 -0.00010 2.06863 R17 2.07061 0.00000 0.00001 -0.00008 -0.00007 2.07054 R18 2.06899 0.00003 0.00001 -0.00003 -0.00003 2.06897 R19 2.06765 0.00001 0.00001 -0.00007 -0.00005 2.06759 R20 2.06878 0.00002 0.00000 0.00001 0.00001 2.06879 R21 2.07107 -0.00005 0.00001 -0.00011 -0.00011 2.07096 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 0.00374 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 1.88355 0.00004 -0.00008 0.00038 0.00030 1.88385 A22 1.93495 -0.00004 0.00004 -0.00028 -0.00025 1.93470 A23 1.79746 0.00000 0.00001 0.00001 0.00002 1.79748 A24 1.93535 0.00001 -0.00003 0.00012 0.00009 1.93544 A25 1.95390 -0.00002 0.00005 -0.00019 -0.00015 1.95375 A26 1.95311 0.00000 0.00001 -0.00002 -0.00001 1.95309 A27 1.89038 0.00000 -0.00025 0.00072 0.00047 1.89085 A28 1.79543 -0.00002 0.00015 -0.00042 -0.00027 1.79516 A29 1.93094 0.00002 0.00011 -0.00028 -0.00017 1.93076 A30 1.95492 0.00002 0.00000 0.00011 0.00011 1.95503 A31 1.93336 -0.00004 -0.00001 -0.00018 -0.00019 1.93317 A32 1.95348 0.00003 0.00000 0.00006 0.00007 1.95355 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 0.05090 -0.00046 0.00096 -0.00121 -0.00026 0.05064 D4 -3.09048 -0.00005 0.00116 0.00301 0.00417 -3.08631 D5 1.71432 0.00036 -0.00913 0.06265 0.05352 1.76784 D6 -1.45074 -0.00018 -0.01324 0.04780 0.03456 -1.41618 D7 -1.40204 0.00048 -0.00776 0.06373 0.05597 -1.34608 D8 1.71608 -0.00006 -0.01187 0.04888 0.03701 1.75309 D9 -0.03443 0.00008 0.00235 -0.01214 -0.00979 -0.04422 D10 -3.13714 -0.00040 0.00726 -0.02466 -0.01740 3.12864 D11 3.09790 0.00064 -0.00173 0.00284 0.00111 3.09902 D12 -0.00481 0.00015 0.00317 -0.00968 -0.00651 -0.01131 D13 -0.15488 -0.00083 -0.01040 -0.00083 -0.01122 -0.16610 D14 2.97069 0.00041 0.01096 0.00761 0.01856 2.98926 D15 2.97811 -0.00031 -0.01419 0.01309 -0.00109 2.97702 D16 -0.17950 0.00092 0.00717 0.02153 0.02869 -0.15081 D17 0.87311 -0.00006 0.00415 -0.00176 0.00239 0.87550 D18 -2.26868 -0.00045 0.00396 -0.00575 -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 3.13270 0.00029 0.00211 0.00719 0.00931 -3.14118 D22 -0.03047 -0.00021 -0.00166 -0.00650 -0.00817 -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 -1.47041 0.00001 -0.00085 0.00540 0.00454 -1.46586 D26 0.65224 0.00003 -0.00092 0.00561 0.00469 0.65693 D27 2.74390 0.00001 -0.00088 0.00545 0.00457 2.74847 D28 1.39939 -0.00005 0.00074 -0.00563 -0.00489 1.39450 D29 -2.81175 -0.00004 0.00070 -0.00540 -0.00469 -2.81644 D30 -0.72273 -0.00002 0.00084 -0.00569 -0.00485 -0.72758 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.144837 0.001800 NO RMS Displacement 0.030607 0.001200 NO Predicted change in Energy=-6.771777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359417 -1.353865 -0.153430 2 6 0 -0.664999 -0.584785 -0.407292 3 6 0 -0.105263 -1.723950 0.016991 4 6 0 1.273127 -2.116143 -0.303445 5 1 0 3.360890 -1.699569 -0.429469 6 1 0 -0.123295 0.168136 -0.997015 7 1 0 1.364900 -3.138938 -0.694533 8 1 0 -0.670855 -2.452938 0.616333 9 6 0 2.353589 0.011140 0.426759 10 6 0 -2.074231 -0.268647 -0.097163 11 8 0 2.666037 0.364400 1.536653 12 8 0 -2.933303 -0.967270 0.390603 13 8 0 1.964943 0.904735 -0.549756 14 8 0 -2.326225 1.033287 -0.478790 15 6 0 1.897724 2.306862 -0.171585 16 6 0 -3.672485 1.529683 -0.250918 17 1 0 0.924797 2.483062 0.298168 18 1 0 2.714163 2.566087 0.511604 19 1 0 1.988363 2.825281 -1.131648 20 1 0 -3.761536 1.812132 0.802362 21 1 0 -3.727384 2.398434 -0.914810 22 1 0 -4.414611 0.766967 -0.512690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.130978 0.000000 3 C 2.498130 1.338289 0.000000 4 C 1.335514 2.472281 1.468487 0.000000 5 H 1.094832 4.177442 3.494873 2.132645 0.000000 6 H 3.031828 1.099139 2.146747 2.765676 3.993742 7 H 2.113846 3.275164 2.160980 1.098855 2.475080 8 H 3.314068 2.130220 1.100240 2.176807 4.232758 9 C 1.483204 3.187890 3.037170 2.495181 2.162015 10 C 4.564876 1.477178 2.451075 3.828916 5.630142 11 O 2.429575 3.971861 3.788230 3.388105 2.934012 12 O 5.334633 2.434776 2.951264 4.415389 6.389495 13 O 2.326791 3.025815 3.393662 3.108855 2.957285 14 O 5.268737 2.320116 3.575028 4.785915 6.309850 15 C 3.689771 3.871011 4.504993 4.468834 4.273037 16 C 6.686418 3.679727 4.835594 6.144418 7.741338 17 H 4.121175 3.526586 4.340395 4.651447 4.894732 18 H 3.991758 4.710743 5.157346 4.966303 4.415845 19 H 4.308114 4.381047 5.137912 5.061141 4.780288 20 H 6.957237 4.098416 5.146748 6.480894 8.036069 21 H 7.190869 4.305272 5.566154 6.764635 8.202001 22 H 7.107352 3.987221 5.005568 6.380162 8.157766 6 7 8 9 10 6 H 0.000000 7 H 3.639088 0.000000 8 H 3.126138 2.516598 0.000000 9 C 2.861247 3.486803 3.905750 0.000000 10 C 2.192410 4.519186 2.692520 4.467478 0.000000 11 O 3.773377 4.352531 4.463097 1.205936 5.053736 12 O 3.333283 4.936416 2.716032 5.376785 1.209957 13 O 2.259061 4.090514 4.425060 1.379543 4.230436 14 O 2.422796 5.574801 4.011646 4.874982 1.379918 15 C 3.056141 5.496736 5.465721 2.415815 4.734470 16 C 3.873915 6.882445 5.061933 6.251302 2.410819 17 H 2.852170 5.725909 5.197252 2.858037 4.089297 18 H 4.009647 5.985197 6.054744 2.581659 5.597770 19 H 3.396711 6.012627 6.163316 3.237500 5.210299 20 H 4.379187 7.282454 5.270458 6.385875 2.825913 21 H 4.239156 7.526113 5.934861 6.669123 3.242651 22 H 4.359881 6.977959 5.065391 6.874763 2.592787 11 12 13 14 15 11 O 0.000000 12 O 5.868508 0.000000 13 O 2.266407 5.327428 0.000000 14 O 5.425136 2.264204 4.293679 0.000000 15 C 2.698433 5.863004 1.453785 4.422455 0.000000 16 C 6.688061 2.681923 5.679828 1.452842 5.624724 17 H 3.009068 5.176704 2.071713 3.643439 1.094670 18 H 2.429087 6.662817 2.109006 5.360584 1.095681 19 H 3.692561 6.397147 2.006899 4.717322 1.094850 20 H 6.629390 2.929265 5.953499 2.075589 5.763728 21 H 7.143025 3.696300 5.896353 2.004242 5.674734 22 H 7.382239 2.453119 6.381149 2.105572 6.506397 16 17 18 19 20 16 C 0.000000 17 H 4.727094 0.000000 18 H 6.514970 1.803962 0.000000 19 H 5.873623 1.814569 1.815006 0.000000 20 H 1.094123 4.760890 6.525923 6.150464 0.000000 21 H 1.094758 4.808457 6.599719 5.735763 1.814827 22 H 1.095907 5.666723 7.423303 6.754098 1.802287 21 22 21 H 0.000000 22 H 1.815397 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 2.433016 -1.199627 -0.340944 2 6 0 -0.651299 -0.661755 -0.367751 3 6 0 0.021358 -1.763374 -0.014218 4 6 0 1.399802 -2.040236 -0.438122 5 1 0 3.436119 -1.460365 -0.693731 6 1 0 -0.210636 0.143975 -0.971672 7 1 0 1.541324 -3.043774 -0.862815 8 1 0 -0.444209 -2.547318 0.601581 9 6 0 2.364234 0.147408 0.276032 10 6 0 -2.055375 -0.462859 0.045850 11 8 0 2.725628 0.498739 1.371588 12 8 0 -2.822942 -1.236772 0.571108 13 8 0 1.841868 1.029954 -0.646673 14 8 0 -2.431286 0.823890 -0.281475 15 6 0 1.695126 2.413780 -0.225979 16 6 0 -3.792119 1.209189 0.050834 17 1 0 0.746766 2.503417 0.313354 18 1 0 2.535210 2.720055 0.407244 19 1 0 1.679073 2.959153 -1.175193 20 1 0 -3.828673 1.460095 1.115172 21 1 0 -3.958836 2.085801 -0.583399 22 1 0 -4.490757 0.397336 -0.181140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4065901 0.5314255 0.4217160 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 410.4348418363 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000365 -0.002226 -0.000468 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) = -0.224915681930 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 -0.000436761 0.000102398 0.000387917 2 6 -0.000455807 -0.000032897 0.000212759 3 6 0.000024161 -0.000287573 0.000323575 4 6 0.000008803 0.000281750 -0.000637010 5 1 0.000269180 -0.000210158 0.000574225 6 1 0.000111138 0.000157195 -0.000171036 7 1 -0.000009042 -0.000238301 -0.000144229 8 1 -0.000023056 -0.000051501 -0.000061862 9 6 0.000631032 -0.000048376 -0.000841961 10 6 0.000156992 0.000119332 -0.000271795 11 8 -0.000079460 0.000012544 0.000255768 12 8 -0.000070873 -0.000081312 0.000256915 13 8 -0.000180800 0.000356129 0.000134187 14 8 0.000022454 -0.000153500 -0.000149174 15 6 -0.000087088 0.000009950 0.000018536 16 6 0.000071792 0.000061076 0.000146947 17 1 -0.000011304 0.000040256 -0.000004204 18 1 0.000042472 -0.000034582 -0.000005939 19 1 -0.000006129 -0.000006302 -0.000044942 20 1 -0.000043626 -0.000016701 0.000018960 21 1 0.000040995 0.000025927 -0.000005755 22 1 0.000024926 -0.000005352 0.000008118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841961 RMS 0.000231039 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 0.000618196 RMS 0.000185932 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= 7.6775D-01 3.1806D-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 0.34126 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 0.59039 1.00094 1.01928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.56528597D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00987 0.03120 -0.06130 0.02023 Iteration 1 RMS(Cart)= 0.01940145 RMS(Int)= 0.00022944 Iteration 2 RMS(Cart)= 0.00034222 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 0.00001 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 2.07786 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 2.06863 0.00001 -0.00001 -0.00003 -0.00004 2.06859 R17 2.07054 0.00002 0.00000 -0.00001 -0.00001 2.07052 R18 2.06897 0.00004 0.00000 0.00005 0.00005 2.06901 R19 2.06759 0.00002 0.00000 0.00000 -0.00001 2.06759 R20 2.06879 0.00002 0.00000 0.00005 0.00005 2.06884 R21 2.07096 -0.00002 0.00000 -0.00009 -0.00009 2.07087 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 -0.00068 -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 1.88385 0.00008 0.00001 0.00061 0.00062 1.88447 A22 1.93470 -0.00008 -0.00001 -0.00052 -0.00053 1.93417 A23 1.79748 -0.00005 0.00000 -0.00028 -0.00028 1.79720 A24 1.93544 0.00003 0.00000 0.00023 0.00024 1.93568 A25 1.95375 -0.00001 -0.00001 -0.00010 -0.00011 1.95364 A26 1.95309 0.00002 0.00000 0.00003 0.00003 1.95312 A27 1.89085 0.00006 0.00004 0.00054 0.00058 1.89143 A28 1.79516 -0.00005 -0.00002 -0.00034 -0.00036 1.79480 A29 1.93076 -0.00004 -0.00002 -0.00030 -0.00032 1.93045 A30 1.95503 0.00001 0.00000 0.00013 0.00013 1.95516 A31 1.93317 -0.00002 0.00000 -0.00021 -0.00021 1.93296 A32 1.95355 0.00004 0.00000 0.00019 0.00018 1.95373 D1 -3.12108 -0.00062 0.00035 -0.01707 -0.01672 -3.13781 D2 0.02515 -0.00026 0.00017 -0.00407 -0.00391 0.02124 D3 0.05064 -0.00050 0.00024 -0.00993 -0.00970 0.04095 D4 -3.08631 -0.00014 0.00006 0.00306 0.00312 -3.08319 D5 1.76784 -0.00013 0.00236 0.02394 0.02629 1.79413 D6 -1.41618 0.00016 0.00260 0.03461 0.03720 -1.37898 D7 -1.34608 -0.00002 0.00226 0.03048 0.03274 -1.31334 D8 1.75309 0.00027 0.00250 0.04115 0.04365 1.79674 D9 -0.04422 0.00021 -0.00063 -0.00117 -0.00180 -0.04602 D10 3.12864 0.00006 -0.00089 -0.00225 -0.00314 3.12550 D11 3.09902 0.00037 -0.00036 0.00337 0.00301 3.10203 D12 -0.01131 0.00023 -0.00062 0.00228 0.00166 -0.00965 D13 -0.16610 0.00011 0.00125 0.00524 0.00649 -0.15961 D14 2.98926 -0.00020 -0.00068 0.00576 0.00508 2.99433 D15 2.97702 0.00026 0.00151 0.00946 0.01097 2.98799 D16 -0.15081 -0.00004 -0.00043 0.00998 0.00955 -0.14126 D17 0.87550 0.00011 -0.00012 0.01226 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 -0.00395 -0.00409 3.13792 D22 -0.03863 0.00015 0.00008 0.00584 0.00592 -0.03271 D23 3.14147 0.00031 0.00054 0.00172 0.00226 -3.13945 D24 0.01234 0.00004 -0.00121 0.00219 0.00098 0.01332 D25 -1.46586 0.00000 0.00023 0.00350 0.00372 -1.46214 D26 0.65693 0.00004 0.00023 0.00386 0.00409 0.66102 D27 2.74847 0.00000 0.00023 0.00348 0.00371 2.75218 D28 1.39450 -0.00004 -0.00019 -0.00534 -0.00553 1.38897 D29 -2.81644 -0.00003 -0.00018 -0.00513 -0.00531 -2.82175 D30 -0.72758 -0.00003 -0.00021 -0.00524 -0.00545 -0.73302 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.084568 0.001800 NO RMS Displacement 0.019487 0.001200 NO Predicted change in Energy=-2.331272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364438 -1.357674 -0.153245 2 6 0 -0.666484 -0.581800 -0.414579 3 6 0 -0.104485 -1.718423 0.013711 4 6 0 1.273330 -2.112559 -0.307542 5 1 0 3.365196 -1.715315 -0.417697 6 1 0 -0.126317 0.169750 -1.008230 7 1 0 1.361683 -3.138180 -0.693423 8 1 0 -0.667984 -2.444069 0.619154 9 6 0 2.371848 0.008961 0.423097 10 6 0 -2.073937 -0.264159 -0.098795 11 8 0 2.707793 0.363108 1.525922 12 8 0 -2.928433 -0.958426 0.403360 13 8 0 1.950988 0.901527 -0.541233 14 8 0 -2.330375 1.033086 -0.492759 15 6 0 1.886805 2.303098 -0.160384 16 6 0 -3.675071 1.530888 -0.258770 17 1 0 0.928351 2.473539 0.340190 18 1 0 2.723242 2.566906 0.496334 19 1 0 1.943611 2.822136 -1.122737 20 1 0 -3.757573 1.819915 0.793254 21 1 0 -3.734213 2.395397 -0.927857 22 1 0 -4.418654 0.766396 -0.510844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.139548 0.000000 3 C 2.500718 1.338353 0.000000 4 C 1.335730 2.473370 1.468646 0.000000 5 H 1.095153 4.187995 3.496399 2.132097 0.000000 6 H 3.044320 1.099559 2.147100 2.767474 4.011591 7 H 2.113649 3.275102 2.159953 1.099367 2.472778 8 H 3.312466 2.129941 1.100297 2.176548 4.227609 9 C 1.483211 3.206581 3.046913 2.498284 2.160278 10 C 4.571423 1.477004 2.450772 3.829407 5.638414 11 O 2.428700 4.005513 3.811621 3.398264 2.920561 12 O 5.337011 2.434602 2.950272 4.414999 6.391930 13 O 2.329262 3.011221 3.375954 3.098152 2.977097 14 O 5.279419 2.320022 3.575178 4.787074 6.324466 15 C 3.691806 3.860898 4.490899 4.460498 4.289464 16 C 6.695565 3.679582 4.835427 6.145223 7.754254 17 H 4.121166 3.528210 4.329651 4.644444 4.905008 18 H 3.994123 4.715332 5.156841 4.964460 4.425492 19 H 4.311359 4.347512 5.109099 5.046290 4.806917 20 H 6.962180 4.096575 5.145151 6.479668 8.043512 21 H 7.202715 4.305592 5.566417 6.766236 8.219479 22 H 7.116873 3.988192 5.006150 6.381880 8.170427 6 7 8 9 10 6 H 0.000000 7 H 3.640831 0.000000 8 H 3.126312 2.514796 0.000000 9 C 2.883640 3.488775 3.911058 0.000000 10 C 2.192846 4.518525 2.691498 4.484637 0.000000 11 O 3.806769 4.358500 4.483117 1.206027 5.089018 12 O 3.334250 4.935520 2.713546 5.387876 1.210095 13 O 2.251394 4.085299 4.404375 1.379757 4.213620 14 O 2.422587 5.574138 4.011296 4.898829 1.379786 15 C 3.053306 5.492485 5.447038 2.416357 4.720390 16 C 3.874022 6.881716 5.060989 6.272674 2.410688 17 H 2.870192 5.722545 5.177738 2.857394 4.086738 18 H 4.016224 5.984762 6.051890 2.583007 5.601967 19 H 3.366432 6.004025 6.130866 3.238355 5.168594 20 H 4.376575 7.280089 5.268532 6.402060 2.823782 21 H 4.239915 7.526194 5.934259 6.693590 3.243008 22 H 4.362056 6.977918 5.064731 6.896149 2.594132 11 12 13 14 15 11 O 0.000000 12 O 5.896917 0.000000 13 O 2.266226 5.306640 0.000000 14 O 5.468736 2.264249 4.283658 0.000000 15 C 2.698372 5.843104 1.453812 4.416787 0.000000 16 C 6.729769 2.681897 5.668194 1.452848 5.616089 17 H 3.004378 5.163057 2.072176 3.658962 1.094650 18 H 2.432492 6.661685 2.108652 5.373077 1.095674 19 H 3.694075 6.352829 2.006724 4.675952 1.094874 20 H 6.667836 2.925521 5.933967 2.076012 5.744728 21 H 7.186840 3.697236 5.890894 2.003987 5.673921 22 H 7.422755 2.455919 6.371147 2.105317 6.499468 16 17 18 19 20 16 C 0.000000 17 H 4.736966 0.000000 18 H 6.525483 1.804087 0.000000 19 H 5.829524 1.814505 1.815037 0.000000 20 H 1.094120 4.752934 6.530476 6.097456 0.000000 21 H 1.094783 4.832552 6.614867 5.697173 1.814924 22 H 1.095858 5.677064 7.433904 6.714082 1.802110 21 22 21 H 0.000000 22 H 1.815490 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 2.438106 -1.198362 -0.342803 2 6 0 -0.655127 -0.661850 -0.371465 3 6 0 0.023274 -1.758703 -0.013872 4 6 0 1.401154 -2.034608 -0.440773 5 1 0 3.442267 -1.469227 -0.685810 6 1 0 -0.219293 0.142814 -0.981049 7 1 0 1.541612 -3.041522 -0.859109 8 1 0 -0.436943 -2.539665 0.609788 9 6 0 2.379832 0.152036 0.267888 10 6 0 -2.056886 -0.464432 0.050007 11 8 0 2.765129 0.508564 1.353676 12 8 0 -2.816308 -1.235201 0.591786 13 8 0 1.822490 1.028249 -0.640600 14 8 0 -2.441556 0.816187 -0.290365 15 6 0 1.676298 2.411865 -0.218934 16 6 0 -3.800860 1.199891 0.049974 17 1 0 0.745751 2.494572 0.351592 18 1 0 2.534397 2.727767 0.384699 19 1 0 1.623290 2.953959 -1.168710 20 1 0 -3.830193 1.459152 1.112528 21 1 0 -3.975192 2.070824 -0.590052 22 1 0 -4.498495 0.383905 -0.169976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4128829 0.5294488 0.4207170 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 410.3476673160 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000760 -0.001373 -0.001132 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) = -0.224943843548 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 -0.000275552 0.000125026 0.000387320 2 6 -0.000062115 0.000017850 0.000314082 3 6 0.000209713 0.000181843 -0.000016856 4 6 0.000163503 0.000060763 0.000103745 5 1 0.000165273 -0.000159405 0.000248465 6 1 0.000033451 -0.000031589 -0.000144317 7 1 0.000022866 -0.000009664 -0.000329989 8 1 0.000011086 -0.000105613 -0.000101767 9 6 -0.000854090 -0.000152263 -0.000653195 10 6 -0.000000336 -0.000021725 -0.000185564 11 8 0.000353421 0.000069341 0.000119304 12 8 -0.000010855 0.000014784 0.000170317 13 8 0.000140962 0.000110084 0.000075922 14 8 -0.000007243 -0.000088251 -0.000114479 15 6 0.000019655 -0.000052160 0.000044529 16 6 0.000074423 0.000060877 0.000109722 17 1 0.000005514 -0.000000157 -0.000000758 18 1 0.000011494 -0.000010380 0.000004099 19 1 -0.000008451 -0.000005956 -0.000041514 20 1 -0.000023219 -0.000014775 0.000012720 21 1 0.000022468 0.000023040 0.000003254 22 1 0.000008032 -0.000011671 -0.000005039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854090 RMS 0.000182921 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 0.000527418 RMS 0.000149199 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= 7.6775D-01 2.3897D-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 0.02797 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 0.23611 0.24828 0.25000 Eigenvalues --- 0.25001 0.25020 0.25135 0.25260 0.33681 Eigenvalues --- 0.33756 0.33857 0.34126 0.34146 0.34243 Eigenvalues --- 0.34250 0.34264 0.34284 0.34324 0.34436 Eigenvalues --- 0.34992 0.37003 0.37802 0.37912 0.49092 Eigenvalues --- 0.49391 0.57691 0.60407 1.00053 1.01904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.75691818D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23269 0.08520 -0.20920 -0.29111 0.18242 Iteration 1 RMS(Cart)= 0.02167551 RMS(Int)= 0.00036824 Iteration 2 RMS(Cart)= 0.00039043 RMS(Int)= 0.00001421 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001421 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 2.07786 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 2.06859 -0.00001 -0.00005 -0.00004 -0.00009 2.06850 R17 2.07052 0.00001 -0.00002 -0.00001 -0.00003 2.07050 R18 2.06901 0.00003 0.00001 0.00010 0.00010 2.06912 R19 2.06759 0.00001 -0.00002 0.00001 -0.00001 2.06758 R20 2.06884 0.00001 0.00002 0.00006 0.00008 2.06892 R21 2.07087 0.00000 -0.00005 -0.00004 -0.00010 2.07077 A1 2.13412 0.00002 -0.00064 -0.00152 -0.00216 2.13196 A2 2.17693 -0.00004 0.00161 0.00362 0.00524 2.18217 A3 1.97161 0.00002 -0.00102 -0.00214 -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 0.00290 2.20402 A11 2.09686 0.00022 -0.00032 -0.00093 -0.00126 2.09560 A12 1.98509 0.00031 -0.00123 -0.00053 -0.00179 1.98330 A13 2.24886 -0.00017 -0.00097 -0.00185 -0.00288 2.24598 A14 1.89964 0.00025 0.00117 0.00244 0.00355 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 1.88447 0.00001 0.00026 0.00040 0.00066 1.88513 A22 1.93417 -0.00001 -0.00021 -0.00039 -0.00060 1.93358 A23 1.79720 -0.00004 -0.00007 -0.00039 -0.00045 1.79675 A24 1.93568 0.00001 0.00010 0.00018 0.00028 1.93596 A25 1.95364 0.00001 -0.00009 0.00000 -0.00009 1.95355 A26 1.95312 0.00002 0.00000 0.00016 0.00015 1.95327 A27 1.89143 0.00003 0.00035 0.00044 0.00080 1.89222 A28 1.79480 -0.00002 -0.00022 -0.00023 -0.00046 1.79434 A29 1.93045 -0.00003 -0.00015 -0.00034 -0.00049 1.92996 A30 1.95516 0.00000 0.00006 0.00011 0.00017 1.95533 A31 1.93296 -0.00001 -0.00011 -0.00019 -0.00030 1.93266 A32 1.95373 0.00002 0.00007 0.00022 0.00029 1.95402 D1 -3.13781 -0.00026 -0.00595 -0.01275 -0.01870 3.12668 D2 0.02124 -0.00026 -0.00079 -0.00885 -0.00964 0.01160 D3 0.04095 -0.00035 -0.00419 -0.01153 -0.01572 0.02523 D4 -3.08319 -0.00035 0.00097 -0.00763 -0.00666 -3.08985 D5 1.79413 0.00025 0.02335 0.03711 0.06046 1.85459 D6 -1.37898 -0.00007 0.02162 0.01854 0.04017 -1.33881 D7 -1.31334 0.00017 0.02496 0.03824 0.06319 -1.25014 D8 1.79674 -0.00015 0.02323 0.01966 0.04290 1.83964 D9 -0.04602 0.00022 -0.00331 0.00465 0.00134 -0.04467 D10 3.12550 0.00010 -0.00955 0.00873 -0.00081 3.12468 D11 3.10203 0.00029 0.00414 0.00165 0.00579 3.10782 D12 -0.00965 0.00017 -0.00210 0.00573 0.00363 -0.00601 D13 -0.15961 0.00012 0.00123 0.01294 0.01417 -0.14543 D14 2.99433 -0.00013 0.00117 0.00472 0.00589 3.00023 D15 2.98799 0.00018 0.00816 0.01015 0.01832 3.00631 D16 -0.14126 -0.00007 0.00810 0.00193 0.01004 -0.13122 D17 0.88765 -0.00009 0.00056 0.00986 0.01042 0.89806 D18 -2.27043 -0.00009 -0.00431 0.00617 0.00186 -2.26857 D19 -2.28214 0.00002 0.00644 0.00602 0.01246 -2.26968 D20 0.84297 0.00002 0.00157 0.00233 0.00390 0.84687 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 -0.00094 0.00907 0.00814 -3.13131 D24 0.01332 0.00002 -0.00099 0.00163 0.00064 0.01396 D25 -1.46214 0.00000 0.00229 0.00354 0.00583 -1.45632 D26 0.66102 0.00001 0.00245 0.00378 0.00623 0.66725 D27 2.75218 0.00001 0.00231 0.00355 0.00586 2.75804 D28 1.38897 -0.00004 -0.00288 -0.00655 -0.00943 1.37954 D29 -2.82175 -0.00003 -0.00276 -0.00635 -0.00911 -2.83086 D30 -0.73302 -0.00003 -0.00288 -0.00639 -0.00926 -0.74229 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.098397 0.001800 NO RMS Displacement 0.021716 0.001200 NO Predicted change in Energy=-2.379956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364944 -1.359591 -0.144017 2 6 0 -0.671190 -0.581145 -0.423816 3 6 0 -0.107273 -1.716300 0.005739 4 6 0 1.271961 -2.108871 -0.310667 5 1 0 3.367102 -1.727073 -0.391338 6 1 0 -0.131120 0.171355 -1.017290 7 1 0 1.360746 -3.134795 -0.697631 8 1 0 -0.670207 -2.442349 0.611368 9 6 0 2.379737 0.009154 0.426130 10 6 0 -2.077987 -0.264067 -0.105384 11 8 0 2.759862 0.369158 1.512799 12 8 0 -2.927016 -0.953833 0.412429 13 8 0 1.930796 0.899188 -0.527934 14 8 0 -2.338729 1.029309 -0.508537 15 6 0 1.885566 2.302760 -0.151989 16 6 0 -3.680610 1.529610 -0.264020 17 1 0 0.948103 2.479308 0.384802 18 1 0 2.748185 2.566722 0.469849 19 1 0 1.906225 2.816439 -1.118725 20 1 0 -3.754918 1.819742 0.788305 21 1 0 -3.743319 2.393504 -0.933640 22 1 0 -4.427098 0.765878 -0.509503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.146804 0.000000 3 C 2.502305 1.338319 0.000000 4 C 1.335592 2.474386 1.468507 0.000000 5 H 1.095687 4.197857 3.497008 2.131172 0.000000 6 H 3.055607 1.100065 2.147184 2.769004 4.029069 7 H 2.113351 3.274884 2.159152 1.100065 2.470012 8 H 3.309851 2.129716 1.100376 2.175631 4.221007 9 C 1.482817 3.221648 3.056000 2.501213 2.158153 10 C 4.576166 1.476826 2.450518 3.829829 5.645453 11 O 2.426844 4.052859 3.852379 3.417529 2.896318 12 O 5.336583 2.434534 2.949186 4.414565 6.392172 13 O 2.331943 2.995422 3.358468 3.087019 2.996478 14 O 5.288124 2.319790 3.575226 4.787944 6.337814 15 C 3.693599 3.863651 4.488778 4.456924 4.300208 16 C 6.701537 3.679324 4.835021 6.145622 7.764820 17 H 4.126043 3.555608 4.342883 4.651876 4.914020 18 H 3.992447 4.732845 5.168492 4.964837 4.422825 19 H 4.312737 4.320826 5.085697 5.031294 4.827707 20 H 6.959173 4.091806 5.140167 6.473890 8.043296 21 H 7.212497 4.306557 5.567203 6.768494 8.235978 22 H 7.126222 3.991072 5.008749 6.386156 8.184028 6 7 8 9 10 6 H 0.000000 7 H 3.641219 0.000000 8 H 3.126434 2.513509 0.000000 9 C 2.900719 3.490787 3.917440 0.000000 10 C 2.193503 4.518486 2.690815 4.497605 0.000000 11 O 3.846850 4.372781 4.525762 1.206212 5.140454 12 O 3.335743 4.936976 2.710801 5.393436 1.210272 13 O 2.240693 4.077593 4.385098 1.379835 4.195479 14 O 2.422489 5.573297 4.011304 4.917137 1.379617 15 C 3.059192 5.490006 5.443413 2.416413 4.722343 16 C 3.874423 6.881857 5.060166 6.286167 2.410569 17 H 2.908133 5.732372 5.185843 2.855336 4.113832 18 H 4.029859 5.982917 6.065989 2.584341 5.624606 19 H 3.340289 5.990997 6.106232 3.239080 5.137151 20 H 4.371415 7.274989 5.264235 6.406511 2.820114 21 H 4.241807 7.527900 5.934353 6.710135 3.243768 22 H 4.366547 6.982104 5.065896 6.912383 2.596618 11 12 13 14 15 11 O 0.000000 12 O 5.941523 0.000000 13 O 2.265584 5.283588 0.000000 14 O 5.524240 2.264313 4.271551 0.000000 15 C 2.697170 5.838229 1.453752 4.426452 0.000000 16 C 6.781107 2.681972 5.652871 1.452836 5.620732 17 H 3.001263 5.177236 2.072572 3.701867 1.094601 18 H 2.432523 6.678736 2.108167 5.403477 1.095659 19 H 3.693615 6.318196 2.006362 4.646052 1.094930 20 H 6.713527 2.918805 5.908235 2.076577 5.738686 21 H 7.237016 3.699043 5.881595 2.003650 5.683623 22 H 7.476596 2.461221 6.359318 2.104919 6.506885 16 17 18 19 20 16 C 0.000000 17 H 4.769474 0.000000 18 H 6.553134 1.804209 0.000000 19 H 5.796479 1.814456 1.815165 0.000000 20 H 1.094115 4.766156 6.553605 6.056295 0.000000 21 H 1.094823 4.873920 6.643750 5.668375 1.815058 22 H 1.095807 5.712129 7.462362 6.684828 1.801878 21 22 21 H 0.000000 22 H 1.815658 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 2.436644 -1.203088 -0.336891 2 6 0 -0.663103 -0.662342 -0.376113 3 6 0 0.017526 -1.757344 -0.017210 4 6 0 1.395736 -2.033237 -0.442573 5 1 0 3.443143 -1.485181 -0.665393 6 1 0 -0.228620 0.141900 -0.988128 7 1 0 1.534857 -3.041235 -0.860578 8 1 0 -0.440837 -2.537270 0.609246 9 6 0 2.387511 0.151256 0.264845 10 6 0 -2.062708 -0.463915 0.051376 11 8 0 2.818224 0.519180 1.329770 12 8 0 -2.814850 -1.228645 0.611936 13 8 0 1.801249 1.021194 -0.631509 14 8 0 -2.452231 0.812289 -0.299222 15 6 0 1.675314 2.409246 -0.218174 16 6 0 -3.807001 1.199899 0.054457 17 1 0 0.769450 2.500573 0.389461 18 1 0 2.558654 2.728650 0.345885 19 1 0 1.584193 2.941528 -1.170667 20 1 0 -3.825222 1.462849 1.116348 21 1 0 -3.986109 2.068886 -0.586963 22 1 0 -4.508153 0.384318 -0.155320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4180638 0.5268363 0.4189996 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 410.1657674016 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001148 -0.001629 0.000170 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) = -0.224956426807 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 -0.000754497 0.000143419 0.000378105 2 6 0.000232528 0.000047700 0.000108429 3 6 0.000212412 0.000517070 -0.000207566 4 6 0.000108629 -0.000533926 0.000395243 5 1 0.000074968 0.000028140 -0.000011978 6 1 -0.000084327 -0.000169342 -0.000074621 7 1 0.000034953 0.000197805 -0.000260365 8 1 0.000001998 -0.000130838 -0.000107991 9 6 0.000768462 0.000101875 -0.000996736 10 6 -0.000031978 0.000029165 0.000471959 11 8 -0.000307030 0.000043762 0.000451760 12 8 0.000029775 0.000058565 -0.000162001 13 8 -0.000263240 -0.000228898 0.000094745 14 8 -0.000053802 -0.000054784 -0.000185359 15 6 -0.000043142 -0.000066591 0.000081936 16 6 0.000047426 0.000023015 0.000024403 17 1 0.000021402 0.000003094 0.000000784 18 1 0.000015273 0.000010192 0.000021882 19 1 -0.000003802 -0.000015515 -0.000029021 20 1 0.000004289 -0.000010887 0.000008961 21 1 -0.000000300 0.000014168 0.000017018 22 1 -0.000009997 -0.000007189 -0.000019588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996736 RMS 0.000250308 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 0.000890045 RMS 0.000186667 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= 7.6775D-01 3.4927D-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 0.03512 0.03956 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 0.24434 0.24697 0.24960 Eigenvalues --- 0.25000 0.25003 0.25171 0.25744 0.33679 Eigenvalues --- 0.33765 0.33856 0.34126 0.34147 0.34242 Eigenvalues --- 0.34250 0.34263 0.34277 0.34323 0.34557 Eigenvalues --- 0.35063 0.37271 0.37807 0.37909 0.49090 Eigenvalues --- 0.49550 0.57699 0.60745 1.00107 1.01953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.85127568D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66636 0.60795 -0.28348 -0.03918 0.04835 Iteration 1 RMS(Cart)= 0.01784111 RMS(Int)= 0.00003173 Iteration 2 RMS(Cart)= 0.00007948 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 0.00008 -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 2.06850 -0.00002 0.00003 -0.00006 -0.00002 2.06847 R17 2.07050 0.00003 0.00001 0.00003 0.00005 2.07054 R18 2.06912 0.00002 -0.00002 0.00008 0.00006 2.06918 R19 2.06758 0.00001 0.00001 0.00001 0.00002 2.06760 R20 2.06892 0.00000 -0.00001 0.00003 0.00002 2.06894 R21 2.07077 0.00002 0.00001 0.00001 0.00002 2.07079 A1 2.13196 0.00021 0.00034 0.00008 0.00041 2.13237 A2 2.18217 -0.00031 -0.00074 0.00042 -0.00033 2.18184 A3 1.96845 0.00011 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 0.00025 -0.00064 -0.00040 2.00680 A10 2.20402 -0.00089 -0.00030 -0.00209 -0.00241 2.20160 A11 2.09560 0.00037 0.00016 0.00078 0.00093 2.09653 A12 1.98330 0.00052 0.00017 0.00141 0.00156 1.98486 A13 2.24598 0.00009 0.00059 -0.00059 0.00001 2.24598 A14 1.90319 -0.00014 -0.00052 0.00092 0.00040 1.90359 A15 2.13285 0.00008 0.00026 -0.00015 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 1.88513 0.00002 -0.00007 0.00017 0.00010 1.88524 A22 1.93358 0.00001 0.00007 -0.00009 -0.00002 1.93356 A23 1.79675 -0.00004 0.00007 -0.00031 -0.00023 1.79652 A24 1.93596 -0.00001 -0.00003 0.00004 0.00001 1.93597 A25 1.95355 0.00001 0.00001 0.00003 0.00003 1.95358 A26 1.95327 0.00002 -0.00004 0.00014 0.00009 1.95337 A27 1.89222 -0.00002 -0.00016 0.00016 0.00000 1.89222 A28 1.79434 0.00001 0.00008 -0.00007 0.00001 1.79435 A29 1.92996 0.00000 0.00010 -0.00016 -0.00006 1.92990 A30 1.95533 -0.00001 -0.00002 0.00003 0.00000 1.95533 A31 1.93266 0.00001 0.00004 -0.00008 -0.00003 1.93262 A32 1.95402 0.00000 -0.00004 0.00012 0.00008 1.95410 D1 3.12668 0.00007 0.00085 -0.00255 -0.00170 3.12498 D2 0.01160 -0.00015 0.00181 -0.00742 -0.00561 0.00599 D3 0.02523 -0.00010 0.00185 -0.00816 -0.00631 0.01892 D4 -3.08985 -0.00032 0.00281 -0.01303 -0.01022 -3.10007 D5 1.85459 -0.00020 -0.01645 0.01607 -0.00038 1.85421 D6 -1.33881 0.00041 -0.00691 0.02007 0.01316 -1.32565 D7 -1.25014 -0.00036 -0.01554 0.01091 -0.00462 -1.25476 D8 1.83964 0.00025 -0.00599 0.01491 0.00892 1.84856 D9 -0.04467 0.00018 0.00008 0.00609 0.00617 -0.03851 D10 3.12468 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 -0.14543 -0.00005 -0.00451 0.00336 -0.00115 -0.14658 D14 3.00023 0.00009 -0.00040 0.00465 0.00425 3.00448 D15 3.00631 -0.00006 -0.00452 0.00391 -0.00060 3.00570 D16 -0.13122 0.00008 -0.00041 0.00521 0.00480 -0.12642 D17 0.89806 -0.00020 -0.00049 -0.00537 -0.00586 0.89220 D18 -2.26857 0.00001 -0.00140 -0.00077 -0.00217 -2.27075 D19 -2.26968 -0.00013 -0.00057 -0.00255 -0.00311 -2.27280 D20 0.84687 0.00007 -0.00148 0.00205 0.00058 0.84744 D21 -3.13302 -0.00032 -0.00507 -0.00127 -0.00634 -3.13936 D22 -0.03922 0.00024 0.00374 0.00240 0.00615 -0.03307 D23 -3.13131 -0.00002 -0.00224 0.00326 0.00102 -3.13029 D24 0.01396 0.00011 0.00148 0.00443 0.00592 0.01988 D25 -1.45632 0.00000 -0.00127 0.00199 0.00072 -1.45560 D26 0.66725 0.00001 -0.00131 0.00209 0.00078 0.66803 D27 2.75804 0.00001 -0.00129 0.00204 0.00075 2.75879 D28 1.37954 -0.00003 0.00191 -0.00488 -0.00298 1.37656 D29 -2.83086 -0.00004 0.00185 -0.00482 -0.00297 -2.83383 D30 -0.74229 -0.00003 0.00189 -0.00479 -0.00290 -0.74519 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.063722 0.001800 NO RMS Displacement 0.017812 0.001200 NO Predicted change in Energy=-1.494483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368043 -1.362468 -0.138645 2 6 0 -0.662532 -0.581957 -0.424092 3 6 0 -0.102578 -1.720573 0.001192 4 6 0 1.277349 -2.113448 -0.310665 5 1 0 3.372380 -1.728115 -0.380391 6 1 0 -0.119661 0.170531 -1.014987 7 1 0 1.368324 -3.137703 -0.701591 8 1 0 -0.668541 -2.448447 0.601831 9 6 0 2.376494 0.008410 0.425705 10 6 0 -2.067843 -0.260247 -0.103763 11 8 0 2.747158 0.373488 1.514089 12 8 0 -2.919872 -0.948323 0.411331 13 8 0 1.918056 0.891972 -0.529672 14 8 0 -2.324580 1.033652 -0.507755 15 6 0 1.858194 2.295420 -0.155544 16 6 0 -3.663884 1.539503 -0.260751 17 1 0 0.919409 2.462777 0.381856 18 1 0 2.718554 2.569387 0.465138 19 1 0 1.872505 2.807803 -1.123120 20 1 0 -3.735578 1.828289 0.792136 21 1 0 -3.723611 2.404739 -0.928928 22 1 0 -4.414024 0.779412 -0.506445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.142462 0.000000 3 C 2.500353 1.338230 0.000000 4 C 1.335356 2.474161 1.468266 0.000000 5 H 1.095824 4.194771 3.495854 2.131313 0.000000 6 H 3.050694 1.100048 2.146902 2.768442 4.025161 7 H 2.113718 3.276159 2.160027 1.100090 2.471102 8 H 3.308851 2.129867 1.100400 2.175169 4.220507 9 C 1.482522 3.210354 3.052113 2.500529 2.158032 10 C 4.570907 1.476822 2.450680 3.829814 5.641558 11 O 2.426685 4.036757 3.846420 3.416858 2.897705 12 O 5.332545 2.434695 2.949869 4.415367 6.389627 13 O 2.331929 2.973727 3.345172 3.080751 3.000367 14 O 5.281889 2.319396 3.575203 4.787168 6.332372 15 C 3.693288 3.834772 4.471844 4.449670 4.304898 16 C 6.694811 3.679047 4.835246 6.145106 7.758908 17 H 4.123344 3.524557 4.323168 4.642149 4.915452 18 H 3.993357 4.706745 5.155365 4.960634 4.428424 19 H 4.313457 4.290166 5.066677 5.023246 4.834855 20 H 6.949926 4.090490 5.139912 6.471700 8.034046 21 H 7.205876 4.306439 5.567334 6.768004 8.230095 22 H 7.121753 3.991716 5.009609 6.387386 8.181178 6 7 8 9 10 6 H 0.000000 7 H 3.640979 0.000000 8 H 3.126406 2.514518 0.000000 9 C 2.886636 3.490735 3.916555 0.000000 10 C 2.193470 4.521548 2.691492 4.483820 0.000000 11 O 3.828325 4.374801 4.523553 1.206338 5.118916 12 O 3.335776 4.941721 2.712038 5.382104 1.210259 13 O 2.215468 4.070632 4.373692 1.379708 4.170898 14 O 2.421555 5.574524 4.012313 4.901283 1.379600 15 C 3.027491 5.482423 5.427916 2.415967 4.684856 16 C 3.873561 6.884309 5.061607 6.269102 2.410620 17 H 2.878408 5.721955 5.166246 2.854634 4.071162 18 H 4.000093 5.979570 6.055555 2.584020 5.589281 19 H 3.306905 5.981716 6.087735 3.238744 5.096896 20 H 4.369063 7.276133 5.266251 6.387774 2.818857 21 H 4.241173 7.529818 5.935494 6.692437 3.244166 22 H 4.367025 6.986947 5.067148 6.897426 2.597616 11 12 13 14 15 11 O 0.000000 12 O 5.922710 0.000000 13 O 2.265655 5.260962 0.000000 14 O 5.499655 2.264358 4.245058 0.000000 15 C 2.696618 5.802856 1.453692 4.383117 0.000000 16 C 6.753600 2.682261 5.625803 1.452801 5.574570 17 H 2.997957 5.135811 2.072584 3.654761 1.094589 18 H 2.433739 6.645978 2.108118 5.360803 1.095684 19 H 3.694018 6.279323 2.006156 4.598022 1.094963 20 H 6.683077 2.918897 5.881108 2.076555 5.692679 21 H 7.208687 3.699368 5.854594 2.003635 5.636189 22 H 7.451836 2.461681 6.333123 2.104855 6.462363 16 17 18 19 20 16 C 0.000000 17 H 4.719317 0.000000 18 H 6.505620 1.804223 0.000000 19 H 5.744899 1.814493 1.815269 0.000000 20 H 1.094125 4.715910 6.504765 6.006517 0.000000 21 H 1.094834 4.824848 6.593331 5.613972 1.815076 22 H 1.095816 5.662889 7.417658 6.634388 1.801873 21 22 21 H 0.000000 22 H 1.815723 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 2.446578 -1.192425 -0.330162 2 6 0 -0.651286 -0.666895 -0.376210 3 6 0 0.031626 -1.761229 -0.019947 4 6 0 1.412474 -2.030069 -0.440412 5 1 0 3.457126 -1.467237 -0.652811 6 1 0 -0.218412 0.139237 -0.986848 7 1 0 1.559144 -3.035860 -0.861209 8 1 0 -0.425520 -2.544968 0.602668 9 6 0 2.382729 0.164062 0.264597 10 6 0 -2.050799 -0.471254 0.052848 11 8 0 2.801565 0.540015 1.331597 12 8 0 -2.801898 -1.238104 0.611881 13 8 0 1.782543 1.022263 -0.633658 14 8 0 -2.443744 0.803125 -0.300493 15 6 0 1.633956 2.408756 -0.222831 16 6 0 -3.798452 1.189106 0.055053 17 1 0 0.727044 2.486370 0.385124 18 1 0 2.512250 2.743729 0.340120 19 1 0 1.533576 2.937491 -1.176407 20 1 0 -3.815493 1.452155 1.116949 21 1 0 -3.979546 2.057807 -0.586216 22 1 0 -4.498850 0.372574 -0.153591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4180643 0.5307972 0.4215456 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 410.5975109286 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000834 0.000148 -0.002757 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) = -0.224966121032 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 0.000146343 0.000286134 -0.000135789 2 6 0.000027143 0.000011303 0.000281114 3 6 0.000006623 0.000363450 0.000003002 4 6 -0.000085703 -0.000650531 -0.000043494 5 1 0.000009407 -0.000026808 0.000016760 6 1 -0.000122587 -0.000076661 -0.000148879 7 1 0.000051367 0.000172263 0.000037177 8 1 -0.000024387 -0.000084021 -0.000085152 9 6 -0.000257428 -0.000108033 0.000065632 10 6 -0.000199022 -0.000287635 -0.000131391 11 8 0.000121682 0.000121385 0.000092196 12 8 0.000102785 0.000159829 0.000045205 13 8 0.000193497 -0.000060598 -0.000049148 14 8 -0.000022332 0.000084610 -0.000008298 15 6 0.000036148 0.000052150 0.000016936 16 6 0.000040718 0.000021316 0.000032628 17 1 0.000002211 0.000001213 0.000018210 18 1 -0.000007120 0.000020034 0.000013388 19 1 -0.000004437 0.000013116 -0.000010429 20 1 -0.000009761 -0.000003052 0.000002215 21 1 -0.000003096 -0.000000032 0.000016936 22 1 -0.000002052 -0.000009430 -0.000028821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650531 RMS 0.000135867 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 0.000402920 RMS 0.000115274 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= -9.69D-06 DEPred=-1.49D-05 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 7.6775D-01 8.5236D-02 Trust test= 6.49D-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 0.34267 0.34323 0.34580 Eigenvalues --- 0.35095 0.37719 0.37907 0.38883 0.49137 Eigenvalues --- 0.49528 0.57741 0.62798 1.00188 1.01734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.41097235D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75491 0.24267 -0.09723 -0.03315 0.13280 Iteration 1 RMS(Cart)= 0.01435758 RMS(Int)= 0.00011921 Iteration 2 RMS(Cart)= 0.00015741 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000355 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 -0.00012 -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 2.06847 0.00001 0.00002 0.00002 0.00004 2.06851 R17 2.07054 0.00001 0.00000 0.00005 0.00005 2.07059 R18 2.06918 0.00002 -0.00002 0.00005 0.00004 2.06922 R19 2.06760 0.00000 0.00000 0.00002 0.00002 2.06762 R20 2.06894 -0.00001 -0.00001 -0.00002 -0.00003 2.06891 R21 2.07079 0.00001 0.00002 0.00004 0.00006 2.07085 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 0.00065 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 0.00017 -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 -0.00079 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 1.88524 -0.00001 -0.00013 -0.00003 -0.00016 1.88508 A22 1.93356 0.00003 0.00009 0.00018 0.00027 1.93382 A23 1.79652 0.00001 0.00008 0.00000 0.00008 1.79660 A24 1.93597 -0.00003 -0.00004 -0.00015 -0.00019 1.93578 A25 1.95358 0.00000 0.00002 0.00001 0.00003 1.95361 A26 1.95337 -0.00001 -0.00002 0.00002 -0.00001 1.95336 A27 1.89222 0.00002 -0.00012 -0.00002 -0.00014 1.89208 A28 1.79435 0.00001 0.00007 0.00008 0.00015 1.79451 A29 1.92990 -0.00002 0.00007 -0.00005 0.00002 1.92992 A30 1.95533 -0.00001 -0.00003 -0.00004 -0.00007 1.95527 A31 1.93262 0.00001 0.00006 0.00005 0.00011 1.93273 A32 1.95410 -0.00001 -0.00005 -0.00003 -0.00008 1.95403 D1 3.12498 -0.00008 0.00252 -0.00290 -0.00039 3.12460 D2 0.00599 -0.00003 0.00159 -0.00260 -0.00101 0.00498 D3 0.01892 0.00003 0.00259 -0.00190 0.00068 0.01960 D4 -3.10007 0.00008 0.00166 -0.00160 0.00006 -3.10001 D5 1.85421 -0.00001 -0.00978 -0.00970 -0.01948 1.83474 D6 -1.32565 -0.00026 -0.01162 -0.00968 -0.02130 -1.34696 D7 -1.25476 0.00009 -0.00972 -0.00878 -0.01850 -1.27326 D8 1.84856 -0.00016 -0.01155 -0.00877 -0.02032 1.82824 D9 -0.03851 0.00009 -0.00004 0.00501 0.00497 -0.03354 D10 3.12794 0.00018 0.00183 0.00328 0.00511 3.13305 D11 3.11457 -0.00001 -0.00212 0.00507 0.00296 3.11752 D12 -0.00217 0.00008 -0.00025 0.00335 0.00310 0.00093 D13 -0.14658 0.00012 0.00109 -0.00148 -0.00039 -0.14697 D14 3.00448 -0.00003 -0.00403 0.00103 -0.00300 3.00148 D15 3.00570 0.00003 -0.00084 -0.00142 -0.00226 3.00344 D16 -0.12642 -0.00012 -0.00596 0.00109 -0.00487 -0.13129 D17 0.89220 0.00014 -0.00012 0.00002 -0.00010 0.89211 D18 -2.27075 0.00009 0.00076 -0.00028 0.00049 -2.27026 D19 -2.27280 0.00005 -0.00187 0.00164 -0.00023 -2.27302 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 -0.00093 -0.03401 D23 -3.13029 0.00007 0.00216 0.00017 0.00234 -3.12796 D24 0.01988 -0.00006 -0.00247 0.00244 -0.00003 0.01985 D25 -1.45560 0.00001 -0.00116 0.00019 -0.00097 -1.45657 D26 0.66803 0.00000 -0.00124 0.00009 -0.00114 0.66689 D27 2.75879 0.00001 -0.00117 0.00020 -0.00098 2.75781 D28 1.37656 -0.00003 0.00195 -0.00229 -0.00034 1.37623 D29 -2.83383 -0.00002 0.00190 -0.00230 -0.00040 -2.83423 D30 -0.74519 -0.00003 0.00192 -0.00231 -0.00039 -0.74558 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.072152 0.001800 NO RMS Displacement 0.014359 0.001200 NO Predicted change in Energy=-4.716790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364978 -1.359563 -0.136985 2 6 0 -0.666146 -0.585326 -0.426551 3 6 0 -0.104383 -1.723059 -0.001461 4 6 0 1.276711 -2.113758 -0.311591 5 1 0 3.370915 -1.722022 -0.376563 6 1 0 -0.125751 0.166631 -1.020088 7 1 0 1.371043 -3.137035 -0.703337 8 1 0 -0.669753 -2.452449 0.597919 9 6 0 2.367398 0.010753 0.429069 10 6 0 -2.071397 -0.264655 -0.104585 11 8 0 2.717586 0.374103 1.524852 12 8 0 -2.922510 -0.952860 0.411625 13 8 0 1.933474 0.896516 -0.535562 14 8 0 -2.328185 1.030220 -0.505714 15 6 0 1.872449 2.300204 -0.162192 16 6 0 -3.666355 1.536794 -0.254284 17 1 0 0.922833 2.471956 0.354432 18 1 0 2.720103 2.569850 0.477613 19 1 0 1.910686 2.812925 -1.128961 20 1 0 -3.734948 1.823508 0.799388 21 1 0 -3.727122 2.403473 -0.920472 22 1 0 -4.417863 0.777897 -0.499623 --------------------------------------------------------------------- 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 1.468416 0.000000 5 H 1.095757 4.194334 3.495483 2.131518 0.000000 6 H 3.051700 1.099888 2.146855 2.769304 4.025893 7 H 2.113781 3.276884 2.160750 1.099754 2.471545 8 H 3.308183 2.129718 1.100413 2.175004 4.220206 9 C 1.482630 3.207770 3.049781 2.500345 2.158379 10 C 4.569606 1.476896 2.450861 3.830387 5.640625 11 O 2.427269 4.022204 3.832914 3.411466 2.904472 12 O 5.331407 2.434912 2.950540 4.416354 6.389057 13 O 2.331299 2.994289 3.361592 3.089216 2.991365 14 O 5.279470 2.319187 3.574928 4.787228 6.330186 15 C 3.692847 3.852355 4.485571 4.456488 4.297634 16 C 6.691758 3.678903 4.835102 6.145219 7.756159 17 H 4.123325 3.532954 4.333588 4.647321 4.910897 18 H 3.993011 4.715860 5.161037 4.964113 4.424177 19 H 4.312778 4.322217 5.089883 5.034106 4.823288 20 H 6.943906 4.089370 5.138141 6.469394 8.027885 21 H 7.203331 4.306559 5.567502 6.768638 8.227860 22 H 7.120897 3.992380 5.010894 6.389460 8.181064 6 7 8 9 10 6 H 0.000000 7 H 3.640733 0.000000 8 H 3.126254 2.515308 0.000000 9 C 2.887932 3.490507 3.914098 0.000000 10 C 2.193101 4.523214 2.691572 4.479235 0.000000 11 O 3.821562 4.371052 4.508067 1.206397 5.098769 12 O 3.335404 4.944528 2.712635 5.376986 1.210161 13 O 2.237835 4.076030 4.390574 1.379631 4.192023 14 O 2.420967 5.575783 4.012154 4.895062 1.379691 15 C 3.046460 5.487059 5.443185 2.415813 4.704864 16 C 3.872942 6.886342 5.061614 6.261146 2.410710 17 H 2.881554 5.725430 5.181252 2.854796 4.082297 18 H 4.014655 5.981902 6.060452 2.583745 5.597486 19 H 3.340928 5.989524 6.112686 3.238551 5.135936 20 H 4.368299 7.275735 5.264961 6.376664 2.818687 21 H 4.240667 7.532308 5.935738 6.685024 3.244380 22 H 4.366550 6.991397 5.068339 6.891354 2.597859 11 12 13 14 15 11 O 0.000000 12 O 5.900067 0.000000 13 O 2.265625 5.281849 0.000000 14 O 5.478457 2.264362 4.263860 0.000000 15 C 2.696338 5.822655 1.453777 4.401839 0.000000 16 C 6.728438 2.682372 5.643328 1.452768 5.591925 17 H 2.998668 5.149688 2.072558 3.658902 1.094610 18 H 2.432699 6.652286 2.108401 5.368668 1.095709 19 H 3.693462 6.317778 2.006305 4.640528 1.094982 20 H 6.652989 2.918670 5.896813 2.076434 5.709183 21 H 7.185556 3.699574 5.870385 2.003715 5.651623 22 H 7.428068 2.462107 6.352546 2.104866 6.480687 16 17 18 19 20 16 C 0.000000 17 H 4.722892 0.000000 18 H 6.510739 1.804144 0.000000 19 H 5.787656 1.814543 1.815301 0.000000 20 H 1.094137 4.723705 6.506016 6.047368 0.000000 21 H 1.094820 4.822048 6.599169 5.656501 1.815032 22 H 1.095848 5.667652 7.424059 6.677421 1.801973 21 22 21 H 0.000000 22 H 1.815691 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 2.442363 -1.196097 -0.327035 2 6 0 -0.654244 -0.667715 -0.380343 3 6 0 0.026788 -1.763291 -0.024502 4 6 0 1.408426 -2.033588 -0.441949 5 1 0 3.453959 -1.470328 -0.646651 6 1 0 -0.220950 0.136958 -0.992317 7 1 0 1.555832 -3.038199 -0.864426 8 1 0 -0.432720 -2.547633 0.595635 9 6 0 2.375980 0.159005 0.270863 10 6 0 -2.053398 -0.469399 0.048912 11 8 0 2.775039 0.529337 1.347431 12 8 0 -2.806352 -1.234577 0.607528 13 8 0 1.802819 1.024051 -0.638293 14 8 0 -2.442147 0.807320 -0.300957 15 6 0 1.656585 2.410799 -0.227180 16 6 0 -3.794730 1.197697 0.057736 17 1 0 0.736582 2.494448 0.359989 18 1 0 2.524338 2.737052 0.356893 19 1 0 1.582632 2.942874 -1.181335 20 1 0 -3.808885 1.458115 1.120335 21 1 0 -3.973576 2.068752 -0.580940 22 1 0 -4.498701 0.384449 -0.151869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4121881 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 410.4805388845 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000525 0.000912 0.001303 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) = -0.224971140535 A.U. after 12 cycles NFock= 11 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 -0.000027760 0.000078200 -0.000015318 2 6 0.000039819 0.000045241 0.000046133 3 6 0.000039969 0.000170545 -0.000012116 4 6 0.000012739 -0.000232587 -0.000038529 5 1 0.000011885 -0.000004094 -0.000026331 6 1 -0.000010684 -0.000016537 0.000001731 7 1 0.000014424 0.000075534 0.000021943 8 1 -0.000015014 -0.000048084 0.000008315 9 6 -0.000081108 -0.000010753 0.000047569 10 6 -0.000067665 -0.000114188 0.000008964 11 8 0.000027976 0.000019907 0.000018351 12 8 0.000044185 0.000061011 -0.000000623 13 8 0.000020890 -0.000065153 -0.000037196 14 8 -0.000016419 0.000034582 -0.000062069 15 6 0.000000393 0.000022586 0.000004628 16 6 0.000014622 -0.000001902 0.000031364 17 1 0.000002930 -0.000001718 0.000009408 18 1 -0.000005685 -0.000002976 -0.000002446 19 1 -0.000003077 -0.000008320 0.000001460 20 1 -0.000020328 -0.000004914 0.000003547 21 1 0.000007532 0.000001604 0.000010040 22 1 0.000010375 0.000002018 -0.000018826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232587 RMS 0.000048922 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 0.000175759 RMS 0.000035093 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= -5.02D-06 DEPred=-4.72D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 7.6775D-01 1.2429D-01 Trust test= 1.06D+00 RLast= 4.14D-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 0.20472 Eigenvalues --- 0.21899 0.22007 0.24725 0.24814 0.24958 Eigenvalues --- 0.25002 0.25040 0.25195 0.29524 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 --- 0.35044 0.37736 0.37904 0.39459 0.49094 Eigenvalues --- 0.49448 0.57789 0.63501 1.00006 1.01577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.27806290D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01267 0.02043 -0.01640 -0.07798 0.06128 Iteration 1 RMS(Cart)= 0.00139059 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 2.06851 0.00000 0.00000 0.00001 0.00001 2.06852 R17 2.07059 -0.00001 0.00000 -0.00002 -0.00001 2.07058 R18 2.06922 -0.00001 0.00000 -0.00001 -0.00001 2.06921 R19 2.06762 0.00000 0.00000 0.00001 0.00001 2.06763 R20 2.06891 -0.00001 0.00000 -0.00002 -0.00002 2.06889 R21 2.07085 0.00000 0.00001 -0.00002 -0.00001 2.07084 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 2.03564 A21 1.88508 0.00000 -0.00003 0.00004 0.00002 1.88509 A22 1.93382 0.00000 0.00003 -0.00003 -0.00001 1.93382 A23 1.79660 -0.00001 0.00000 -0.00005 -0.00004 1.79656 A24 1.93578 0.00000 -0.00001 -0.00004 -0.00005 1.93573 A25 1.95361 0.00001 0.00001 0.00004 0.00005 1.95365 A26 1.95336 0.00001 0.00000 0.00004 0.00004 1.95340 A27 1.89208 0.00003 -0.00002 0.00027 0.00024 1.89233 A28 1.79451 -0.00001 0.00002 -0.00008 -0.00006 1.79444 A29 1.92992 -0.00002 0.00001 -0.00017 -0.00016 1.92976 A30 1.95527 0.00000 -0.00001 0.00000 -0.00001 1.95526 A31 1.93273 0.00000 0.00001 0.00001 0.00002 1.93275 A32 1.95403 0.00000 0.00000 -0.00003 -0.00003 1.95399 D1 3.12460 0.00003 0.00065 -0.00048 0.00017 3.12477 D2 0.00498 0.00001 -0.00012 0.00000 -0.00012 0.00486 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 1.83474 0.00002 -0.00086 0.00081 -0.00005 1.83468 D6 -1.34696 0.00000 -0.00144 0.00079 -0.00065 -1.34761 D7 -1.27326 0.00001 -0.00134 0.00128 -0.00006 -1.27332 D8 1.82824 -0.00001 -0.00192 0.00126 -0.00066 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 0.00013 -0.00007 0.00006 0.00099 D13 -0.14697 0.00003 -0.00020 0.00177 0.00156 -0.14541 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 0.89211 -0.00001 -0.00077 0.00056 -0.00021 0.89189 D18 -2.27026 0.00001 -0.00004 0.00010 0.00006 -2.27020 D19 -2.27302 -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 0.00025 -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 -3.12814 D24 0.01985 -0.00002 0.00015 -0.00086 -0.00071 0.01914 D25 -1.45657 0.00001 -0.00012 0.00096 0.00084 -1.45573 D26 0.66689 0.00001 -0.00014 0.00092 0.00078 0.66768 D27 2.75781 0.00001 -0.00012 0.00092 0.00080 2.75862 D28 1.37623 -0.00003 0.00008 -0.00308 -0.00300 1.37323 D29 -2.83423 -0.00002 0.00007 -0.00300 -0.00293 -2.83716 D30 -0.74558 -0.00003 0.00008 -0.00316 -0.00308 -0.74866 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005826 0.001800 NO RMS Displacement 0.001391 0.001200 NO Predicted change in Energy=-3.943915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.365009 -1.359661 -0.137116 2 6 0 -0.665479 -0.584936 -0.425716 3 6 0 -0.103896 -1.722929 -0.001099 4 6 0 1.276977 -2.114228 -0.311709 5 1 0 3.371111 -1.721639 -0.376889 6 1 0 -0.125215 0.166805 -1.019601 7 1 0 1.371336 -3.137258 -0.703702 8 1 0 -0.669468 -2.452638 0.597841 9 6 0 2.366689 0.010522 0.429218 10 6 0 -2.070755 -0.264198 -0.103835 11 8 0 2.716633 0.374107 1.525032 12 8 0 -2.921739 -0.951878 0.413189 13 8 0 1.932960 0.895973 -0.535763 14 8 0 -2.327520 1.030529 -0.505624 15 6 0 1.871331 2.299719 -0.162578 16 6 0 -3.665773 1.537036 -0.254589 17 1 0 0.921795 2.471076 0.354338 18 1 0 2.719022 2.569877 0.476950 19 1 0 1.909026 2.812268 -1.129453 20 1 0 -3.735746 1.821398 0.799637 21 1 0 -3.725379 2.405227 -0.918895 22 1 0 -4.417161 0.778931 -0.502706 --------------------------------------------------------------------- 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 3.051245 1.099864 2.146834 2.769543 4.025369 7 H 2.113825 3.277231 2.161085 1.099615 2.471818 8 H 3.307993 2.129788 1.100489 2.174960 4.220278 9 C 1.482612 3.206170 3.048576 2.500202 2.158485 10 C 4.569153 1.476916 2.450915 3.830553 5.640267 11 O 2.427411 4.020430 3.831713 3.411457 2.904788 12 O 5.330932 2.434978 2.950660 4.416532 6.388797 13 O 2.330981 2.992839 3.360550 3.088985 2.990888 14 O 5.279075 2.319157 3.574993 4.787431 6.329723 15 C 3.692618 3.850438 4.484338 4.456279 4.297277 16 C 6.691412 3.678833 4.835142 6.145386 7.755750 17 H 4.122977 3.530882 4.332211 4.647019 4.910468 18 H 3.992953 4.714074 5.159998 4.964103 4.423954 19 H 4.312499 4.320222 5.088522 5.033742 4.822900 20 H 6.943764 4.088822 5.137486 6.469283 8.027748 21 H 7.202666 4.306657 5.567689 6.768879 8.227088 22 H 7.120749 3.992640 5.011503 6.389840 8.180823 6 7 8 9 10 6 H 0.000000 7 H 3.640919 0.000000 8 H 3.126310 2.515472 0.000000 9 C 2.886709 3.490381 3.913291 0.000000 10 C 2.193062 4.523528 2.691695 4.477782 0.000000 11 O 3.820240 4.371128 4.507311 1.206425 5.097032 12 O 3.335399 4.945081 2.712766 5.375309 1.210120 13 O 2.236486 4.075608 4.389862 1.379613 4.190740 14 O 2.420814 5.575950 4.012383 4.893868 1.379739 15 C 3.044668 5.486668 5.442315 2.415786 4.702889 16 C 3.872768 6.886450 5.061815 6.260067 2.410654 17 H 2.879861 5.724941 5.180190 2.854408 4.080074 18 H 4.012992 5.981771 6.059879 2.583934 5.595647 19 H 3.338964 5.988927 6.111581 3.238625 5.133732 20 H 4.368436 7.275341 5.264044 6.376221 2.817475 21 H 4.240503 7.532726 5.936155 6.683212 3.244678 22 H 4.366083 6.991683 5.069461 6.890541 2.598621 11 12 13 14 15 11 O 0.000000 12 O 5.897938 0.000000 13 O 2.265693 5.280452 0.000000 14 O 5.477037 2.264343 4.262711 0.000000 15 C 2.696394 5.820473 1.453811 4.399871 0.000000 16 C 6.727151 2.682202 5.642326 1.452753 5.590140 17 H 2.998207 5.147119 2.072603 3.656878 1.094615 18 H 2.433082 6.650189 2.108420 5.366808 1.095702 19 H 3.693663 6.315444 2.006297 4.638112 1.094977 20 H 6.652371 2.915992 5.896943 2.076603 5.709111 21 H 7.183158 3.700060 5.868684 2.003647 5.648567 22 H 7.427423 2.463909 6.351286 2.104735 6.478704 16 17 18 19 20 16 C 0.000000 17 H 4.721123 0.000000 18 H 6.509034 1.804112 0.000000 19 H 5.785326 1.814572 1.815317 0.000000 20 H 1.094144 4.723670 6.506026 6.047037 0.000000 21 H 1.094811 4.818889 6.595893 5.653012 1.815025 22 H 1.095842 5.665892 7.422420 6.674423 1.801988 21 22 21 H 0.000000 22 H 1.815658 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 2.442840 -1.195234 -0.327307 2 6 0 -0.653305 -0.667537 -0.379909 3 6 0 0.027928 -1.763168 -0.024640 4 6 0 1.409507 -2.033464 -0.442470 5 1 0 3.454686 -1.468521 -0.647061 6 1 0 -0.220404 0.137184 -0.992054 7 1 0 1.557338 -3.037697 -0.865336 8 1 0 -0.431542 -2.548116 0.594893 9 6 0 2.375160 0.159547 0.271129 10 6 0 -2.052617 -0.469773 0.049156 11 8 0 2.773709 0.530077 1.347850 12 8 0 -2.805182 -1.234817 0.608392 13 8 0 1.801945 1.024225 -0.638316 14 8 0 -2.441845 0.806717 -0.301210 15 6 0 1.654508 2.410861 -0.227136 16 6 0 -3.794722 1.196439 0.057021 17 1 0 0.734547 2.493663 0.360230 18 1 0 2.522051 2.737879 0.356808 19 1 0 1.579908 2.942847 -1.181286 20 1 0 -3.810227 1.454214 1.120253 21 1 0 -3.972677 2.069094 -0.579702 22 1 0 -4.498500 0.383801 -0.155543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4122926 0.5310561 0.4217831 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 410.5085649481 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000022 -0.000175 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) = -0.224971699681 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 0.000007375 0.000012140 0.000003371 2 6 -0.000000767 -0.000015935 -0.000010507 3 6 -0.000002194 0.000042021 -0.000036687 4 6 -0.000004154 -0.000084515 -0.000009293 5 1 -0.000007728 0.000007719 -0.000018918 6 1 0.000003516 0.000008015 0.000017199 7 1 -0.000003625 0.000038337 0.000017677 8 1 -0.000001559 -0.000004068 0.000015092 9 6 0.000015367 0.000010302 0.000065258 10 6 0.000002295 -0.000039056 0.000054092 11 8 -0.000014406 -0.000005018 -0.000035827 12 8 0.000010478 0.000020415 -0.000005199 13 8 0.000017774 -0.000000782 -0.000012911 14 8 -0.000019486 0.000009945 -0.000072034 15 6 -0.000006991 0.000009027 -0.000000823 16 6 0.000006473 -0.000000162 0.000030076 17 1 0.000003227 0.000001054 0.000005349 18 1 -0.000002392 -0.000006472 -0.000005207 19 1 -0.000003373 -0.000005709 0.000002684 20 1 -0.000020501 -0.000008663 0.000001675 21 1 0.000008873 0.000007058 0.000007340 22 1 0.000011799 0.000004346 -0.000012407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084515 RMS 0.000022478 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 0.000042280 RMS 0.000012441 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 0.10875 0.10912 0.15460 Eigenvalues --- 0.15976 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16011 0.16072 0.16308 0.20929 Eigenvalues --- 0.21948 0.22065 0.24502 0.24790 0.24955 Eigenvalues --- 0.24967 0.25003 0.25221 0.30576 0.33339 Eigenvalues --- 0.33806 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 0.40189 0.48948 Eigenvalues --- 0.49614 0.57936 0.64571 0.99856 1.02978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.22928617D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70557 -0.67620 -0.02157 -0.00736 -0.00044 Iteration 1 RMS(Cart)= 0.00242961 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000538 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 2.07757 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 2.06852 0.00000 0.00001 0.00000 0.00000 2.06853 R17 2.07058 -0.00001 -0.00001 -0.00003 -0.00004 2.07054 R18 2.06921 -0.00001 0.00000 -0.00002 -0.00002 2.06919 R19 2.06763 0.00000 0.00001 0.00000 0.00001 2.06765 R20 2.06889 0.00000 -0.00001 0.00000 -0.00001 2.06889 R21 2.07084 -0.00001 -0.00001 -0.00004 -0.00005 2.07079 A1 2.13265 -0.00001 0.00007 -0.00013 -0.00006 2.13258 A2 2.18096 0.00001 -0.00018 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 -0.00027 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 2.03564 -0.00002 -0.00008 -0.00012 -0.00019 2.03544 A21 1.88509 0.00001 0.00001 0.00009 0.00009 1.88519 A22 1.93382 -0.00001 0.00000 -0.00011 -0.00011 1.93371 A23 1.79656 0.00000 -0.00003 -0.00005 -0.00008 1.79647 A24 1.93573 0.00000 -0.00004 -0.00001 -0.00005 1.93568 A25 1.95365 0.00000 0.00003 0.00004 0.00007 1.95373 A26 1.95340 0.00000 0.00003 0.00005 0.00008 1.95348 A27 1.89233 0.00003 0.00017 0.00037 0.00054 1.89287 A28 1.79444 -0.00001 -0.00004 -0.00011 -0.00015 1.79429 A29 1.92976 -0.00002 -0.00011 -0.00023 -0.00034 1.92942 A30 1.95526 0.00000 -0.00001 0.00000 0.00000 1.95525 A31 1.93275 0.00000 0.00002 -0.00003 -0.00002 1.93273 A32 1.95399 0.00000 -0.00003 0.00001 -0.00002 1.95397 D1 3.12477 0.00002 0.00009 0.00038 0.00046 3.12523 D2 0.00486 0.00001 -0.00016 0.00006 -0.00010 0.00476 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 1.83500 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 -0.00038 1.82720 D9 -0.03312 -0.00001 0.00049 -0.00014 0.00035 -0.03277 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 -0.14541 0.00000 0.00109 0.00125 0.00234 -0.14307 D14 3.00247 0.00001 0.00065 0.00135 0.00200 3.00447 D15 3.00404 0.00000 0.00036 0.00151 0.00187 3.00590 D16 -0.13127 0.00001 -0.00009 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 0.00058 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 -3.12814 -0.00001 -0.00005 -0.00052 -0.00057 -3.12872 D24 0.01914 0.00000 -0.00046 -0.00043 -0.00088 0.01825 D25 -1.45573 0.00001 0.00057 0.00142 0.00199 -1.45374 D26 0.66768 0.00001 0.00053 0.00139 0.00192 0.66959 D27 2.75862 0.00001 0.00055 0.00136 0.00191 2.76053 D28 1.37323 -0.00003 -0.00215 -0.00482 -0.00697 1.36626 D29 -2.83716 -0.00002 -0.00211 -0.00471 -0.00681 -2.84398 D30 -0.74866 -0.00003 -0.00221 -0.00487 -0.00709 -0.75575 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012196 0.001800 NO RMS Displacement 0.002430 0.001200 NO Predicted change in Energy=-3.815510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364986 -1.359797 -0.137261 2 6 0 -0.665259 -0.584437 -0.424876 3 6 0 -0.103621 -1.722487 -0.000607 4 6 0 1.276982 -2.114524 -0.311736 5 1 0 3.371061 -1.721563 -0.377601 6 1 0 -0.125358 0.167081 -1.019341 7 1 0 1.371133 -3.137176 -0.704178 8 1 0 -0.669140 -2.452247 0.598483 9 6 0 2.366738 0.010309 0.429262 10 6 0 -2.070363 -0.263529 -0.102351 11 8 0 2.717158 0.374069 1.524869 12 8 0 -2.920728 -0.950187 0.416930 13 8 0 1.932796 0.895597 -0.535754 14 8 0 -2.327733 1.030473 -0.506372 15 6 0 1.871253 2.299400 -0.162660 16 6 0 -3.666151 1.536687 -0.255716 17 1 0 0.922761 2.470461 0.356270 18 1 0 2.720161 2.569957 0.475051 19 1 0 1.906711 2.811726 -1.129725 20 1 0 -3.738672 1.816292 0.799617 21 1 0 -3.723714 2.407911 -0.916215 22 1 0 -4.417241 0.780086 -0.509160 --------------------------------------------------------------------- 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 2.770015 4.025388 7 H 2.113815 3.277404 2.161310 1.099405 2.471906 8 H 3.307671 2.129787 1.100577 2.174844 4.220173 9 C 1.482613 3.205663 3.047957 2.500312 2.158488 10 C 4.568955 1.476931 2.450915 3.830763 5.640099 11 O 2.427549 4.020072 3.831373 3.411791 2.904936 12 O 5.330449 2.435067 2.950741 4.416719 6.388498 13 O 2.330749 2.992103 3.359723 3.088868 2.990509 14 O 5.279322 2.319137 3.575088 4.787782 6.329813 15 C 3.692444 3.849567 4.483522 4.456244 4.296949 16 C 6.691656 3.678741 4.835174 6.145652 7.755862 17 H 4.122434 3.530495 4.331470 4.646912 4.909766 18 H 3.992999 4.713930 5.159949 4.964490 4.423554 19 H 4.312379 4.318074 5.086790 5.033250 4.822938 20 H 6.944056 4.087634 5.135845 6.468632 8.028110 21 H 7.202406 4.306937 5.568087 6.769399 8.226693 22 H 7.121517 3.993294 5.012864 6.390768 8.181271 6 7 8 9 10 6 H 0.000000 7 H 3.641006 0.000000 8 H 3.126328 2.515704 0.000000 9 C 2.886791 3.490354 3.912719 0.000000 10 C 2.193021 4.523709 2.691669 4.477216 0.000000 11 O 3.820437 4.371415 4.507024 1.206429 5.096542 12 O 3.335454 4.945693 2.712710 5.374011 1.210071 13 O 2.236199 4.075180 4.389148 1.379600 4.190071 14 O 2.420545 5.575844 4.012602 4.894303 1.379823 15 C 3.044198 5.486321 5.441607 2.415743 4.701977 16 C 3.872487 6.886243 5.061949 6.260572 2.410568 17 H 2.880350 5.724611 5.179369 2.853549 4.079685 18 H 4.012979 5.981791 6.060126 2.584338 5.595638 19 H 3.337010 5.988103 6.109920 3.238828 5.131259 20 H 4.368586 7.273813 5.261455 6.377677 2.814685 21 H 4.240297 7.533287 5.936823 6.682245 3.245386 22 H 4.365355 6.992014 5.071796 6.891702 2.600473 11 12 13 14 15 11 O 0.000000 12 O 5.896350 0.000000 13 O 2.265697 5.279320 0.000000 14 O 5.477931 2.264319 4.262764 0.000000 15 C 2.696333 5.818834 1.453840 4.399977 0.000000 16 C 6.728209 2.681912 5.642484 1.452737 5.590459 17 H 2.996722 5.145573 2.072697 3.658337 1.094618 18 H 2.433937 6.649393 2.108353 5.367908 1.095683 19 H 3.694031 6.312551 2.006249 4.635941 1.094966 20 H 6.654602 2.910135 5.898851 2.076985 5.712322 21 H 7.181938 3.701200 5.867533 2.003514 5.646528 22 H 7.429790 2.468003 6.351143 2.104459 6.478699 16 17 18 19 20 16 C 0.000000 17 H 4.722771 0.000000 18 H 6.510503 1.804067 0.000000 19 H 5.783287 1.814608 1.815340 0.000000 20 H 1.094151 4.727943 6.510751 6.048438 0.000000 21 H 1.094807 4.817972 6.594346 5.648924 1.815025 22 H 1.095817 5.667623 7.423936 6.671209 1.801965 21 22 21 H 0.000000 22 H 1.815623 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 -1.194767 -0.327955 2 6 0 -0.652992 -0.667161 -0.379702 3 6 0 0.028500 -1.762813 -0.025140 4 6 0 1.409943 -2.033360 -0.443445 5 1 0 3.454872 -1.467467 -0.648265 6 1 0 -0.220604 0.137661 -0.992043 7 1 0 1.557791 -3.037024 -0.867110 8 1 0 -0.430778 -2.548162 0.594181 9 6 0 2.375034 0.159689 0.271184 10 6 0 -2.052194 -0.469730 0.049926 11 8 0 2.773822 0.530112 1.347857 12 8 0 -2.803937 -1.234148 0.611013 13 8 0 1.801506 1.024405 -0.638008 14 8 0 -2.442397 0.806072 -0.302185 15 6 0 1.653766 2.410911 -0.226398 16 6 0 -3.795573 1.195031 0.055680 17 1 0 0.734931 2.493014 0.362829 18 1 0 2.522212 2.738443 0.355879 19 1 0 1.576920 2.942848 -1.180384 20 1 0 -3.813321 1.447415 1.120177 21 1 0 -3.971607 2.071009 -0.576995 22 1 0 -4.499349 0.383931 -0.162572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4125533 0.5310347 0.4218391 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 410.5161204933 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.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) = -0.224972274936 A.U. after 9 cycles NFock= 8 Conv=0.82D-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 0.000013396 -0.000055787 -0.000002652 2 6 -0.000019344 -0.000020814 -0.000049419 3 6 -0.000020184 -0.000111141 -0.000005144 4 6 0.000004333 0.000145305 0.000006084 5 1 -0.000016980 0.000009957 -0.000004018 6 1 0.000015911 0.000022011 0.000024833 7 1 -0.000013957 -0.000037197 0.000009084 8 1 0.000006341 0.000030394 0.000013713 9 6 0.000052215 0.000000767 0.000057129 10 6 0.000051158 0.000048875 0.000049334 11 8 -0.000034089 -0.000023488 -0.000050102 12 8 -0.000022117 -0.000021840 0.000001789 13 8 0.000007696 0.000044231 -0.000005707 14 8 -0.000020870 -0.000026774 -0.000070862 15 6 -0.000013324 -0.000010688 -0.000001366 16 6 -0.000000737 0.000001107 0.000030191 17 1 0.000003520 0.000005383 0.000000630 18 1 0.000003310 -0.000003138 -0.000005069 19 1 -0.000003893 -0.000000842 0.000001199 20 1 -0.000020009 -0.000011922 0.000000884 21 1 0.000013133 0.000010532 0.000004933 22 1 0.000014491 0.000005068 -0.000005463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145305 RMS 0.000033563 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 0.000092367 RMS 0.000019844 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=-3.82D-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 0.03923 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 0.23733 0.24786 0.24862 0.24958 Eigenvalues --- 0.24998 0.25119 0.26220 0.32251 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 --- 0.37514 0.37904 0.38589 0.42824 0.49063 Eigenvalues --- 0.51222 0.58058 0.64411 1.00305 1.04869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.59717423D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.42692 -1.69377 0.23335 0.01847 0.01503 Iteration 1 RMS(Cart)= 0.00542057 RMS(Int)= 0.00002347 Iteration 2 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52390 -0.00001 0.00013 -0.00011 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 2.07757 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 2.06853 0.00000 0.00000 -0.00001 -0.00001 2.06852 R17 2.07054 0.00000 -0.00005 0.00000 -0.00005 2.07049 R18 2.06919 0.00000 -0.00003 0.00000 -0.00003 2.06916 R19 2.06765 0.00000 0.00002 0.00000 0.00002 2.06767 R20 2.06889 0.00000 -0.00001 0.00001 0.00000 2.06889 R21 2.07079 -0.00001 -0.00006 -0.00006 -0.00012 2.07067 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 2.19784 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 -0.00012 2.04128 A20 2.03544 -0.00001 -0.00025 -0.00016 -0.00041 2.03503 A21 1.88519 0.00001 0.00013 0.00014 0.00027 1.88546 A22 1.93371 -0.00001 -0.00016 -0.00004 -0.00020 1.93351 A23 1.79647 0.00000 -0.00011 -0.00006 -0.00017 1.79631 A24 1.93568 0.00000 -0.00005 -0.00003 -0.00008 1.93559 A25 1.95373 0.00000 0.00009 -0.00002 0.00007 1.95380 A26 1.95348 0.00000 0.00010 0.00001 0.00011 1.95359 A27 1.89287 0.00003 0.00071 0.00044 0.00115 1.89401 A28 1.79429 -0.00001 -0.00020 -0.00018 -0.00038 1.79391 A29 1.92942 -0.00002 -0.00045 -0.00030 -0.00075 1.92867 A30 1.95525 0.00000 0.00000 0.00003 0.00002 1.95528 A31 1.93273 -0.00001 -0.00003 -0.00006 -0.00009 1.93265 A32 1.95397 0.00001 -0.00002 0.00007 0.00005 1.95403 D1 3.12523 0.00000 0.00065 -0.00045 0.00021 3.12544 D2 0.00476 0.00001 0.00001 -0.00001 0.00000 0.00476 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 1.83500 -0.00001 0.00113 -0.00033 0.00080 1.83580 D6 -1.34770 0.00000 0.00055 -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 -0.03277 -0.00001 0.00012 -0.00006 0.00007 -0.03271 D10 3.13479 -0.00003 0.00040 0.00000 0.00040 3.13519 D11 3.11674 0.00000 -0.00027 -0.00025 -0.00052 3.11623 D12 0.00112 -0.00001 0.00001 -0.00019 -0.00019 0.00094 D13 -0.14307 -0.00001 0.00295 0.00139 0.00434 -0.13873 D14 3.00447 0.00001 0.00262 0.00156 0.00418 3.00865 D15 3.00590 0.00000 0.00259 0.00121 0.00380 3.00970 D16 -0.12975 0.00002 0.00226 0.00138 0.00364 -0.12611 D17 0.89198 0.00000 0.00027 0.00045 0.00072 0.89270 D18 -2.26959 -0.00001 0.00088 0.00004 0.00091 -2.26867 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 -1.45374 0.00001 0.00264 0.00173 0.00436 -1.44938 D26 0.66959 0.00001 0.00255 0.00176 0.00431 0.67391 D27 2.76053 0.00000 0.00253 0.00171 0.00425 2.76477 D28 1.36626 -0.00003 -0.00909 -0.00617 -0.01526 1.35099 D29 -2.84398 -0.00002 -0.00888 -0.00604 -0.01492 -2.85890 D30 -0.75575 -0.00003 -0.00923 -0.00620 -0.01543 -0.77118 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.026349 0.001800 NO RMS Displacement 0.005420 0.001200 NO Predicted change in Energy=-5.102987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364912 -1.360023 -0.137972 2 6 0 -0.665227 -0.583372 -0.423221 3 6 0 -0.103363 -1.721360 0.000768 4 6 0 1.276628 -2.114526 -0.311761 5 1 0 3.370696 -1.722021 -0.379337 6 1 0 -0.125984 0.167695 -1.018821 7 1 0 1.370018 -3.136877 -0.704510 8 1 0 -0.668486 -2.450849 0.600776 9 6 0 2.367704 0.009895 0.428884 10 6 0 -2.069995 -0.262170 -0.099440 11 8 0 2.719893 0.373626 1.523925 12 8 0 -2.919017 -0.946926 0.424391 13 8 0 1.932645 0.895257 -0.535574 14 8 0 -2.328988 1.030039 -0.508517 15 6 0 1.872136 2.299101 -0.162329 16 6 0 -3.667778 1.535468 -0.258453 17 1 0 0.926543 2.469796 0.361979 18 1 0 2.724465 2.570182 0.470533 19 1 0 1.901848 2.811145 -1.129721 20 1 0 -3.745633 1.804840 0.799171 21 1 0 -3.721138 2.413122 -0.910741 22 1 0 -4.418120 0.782059 -0.523103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141066 0.000000 3 C 2.498438 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 3.051946 1.099829 2.146766 2.770520 4.025759 7 H 2.113761 3.277458 2.161471 1.099170 2.471895 8 H 3.307136 2.129800 1.100693 2.174697 4.219811 9 C 1.482569 3.205732 3.047409 2.500433 2.158414 10 C 4.568934 1.476949 2.450901 3.830951 5.640091 11 O 2.427643 4.020728 3.831416 3.412280 2.904770 12 O 5.329803 2.435197 2.950781 4.416859 6.388055 13 O 2.330500 2.991305 3.358524 3.088567 2.990409 14 O 5.280378 2.319153 3.575329 4.788263 6.330633 15 C 3.692237 3.849016 4.482557 4.456127 4.296766 16 C 6.692663 3.678579 4.835202 6.145929 7.756673 17 H 4.121452 3.531586 4.330932 4.646772 4.908641 18 H 3.993253 4.715264 5.160875 4.965351 4.422997 19 H 4.312382 4.314135 5.083551 5.032117 4.823919 20 H 6.945023 4.084935 5.132023 6.466738 8.029307 21 H 7.202347 4.307580 5.568940 6.770232 8.226537 22 H 7.123648 3.994820 5.015843 6.392576 8.182710 6 7 8 9 10 6 H 0.000000 7 H 3.641017 0.000000 8 H 3.126367 2.515930 0.000000 9 C 2.887772 3.490291 3.911938 0.000000 10 C 2.192994 4.523686 2.691624 4.477311 0.000000 11 O 3.821907 4.371694 4.506769 1.206420 5.097310 12 O 3.335607 4.946324 2.712524 5.372610 1.210012 13 O 2.236253 4.074702 4.387892 1.379609 4.189389 14 O 2.420181 5.575325 4.013026 4.896767 1.379937 15 C 3.044496 5.485977 5.440507 2.415696 4.701538 16 C 3.872115 6.885431 5.062089 6.263134 2.410332 17 H 2.883416 5.724408 5.178212 2.851759 4.081150 18 H 4.014372 5.982121 6.061340 2.585360 5.597672 19 H 3.333502 5.986870 6.106539 3.239332 5.126625 20 H 4.368890 7.269904 5.255385 6.382149 2.808521 21 H 4.240137 7.534248 5.938146 6.681623 3.246794 22 H 4.364128 6.992389 5.076864 6.895645 2.604534 11 12 13 14 15 11 O 0.000000 12 O 5.894924 0.000000 13 O 2.265699 5.277670 0.000000 14 O 5.482051 2.264253 4.263850 0.000000 15 C 2.696220 5.816879 1.453875 4.402250 0.000000 16 C 6.732688 2.681268 5.643705 1.452705 5.593123 17 H 2.993351 5.144533 2.072924 3.664579 1.094614 18 H 2.436087 6.649893 2.108223 5.372892 1.095657 19 H 3.694934 6.307068 2.006137 4.632300 1.094951 20 H 6.661581 2.897579 5.903535 2.077798 5.720848 21 H 7.181505 3.703498 5.865998 2.003194 5.644274 22 H 7.436959 2.476781 6.351786 2.103849 6.480655 16 17 18 19 20 16 C 0.000000 17 H 4.729238 0.000000 18 H 6.516351 1.803992 0.000000 19 H 5.779896 1.814636 1.815371 0.000000 20 H 1.094162 4.739466 6.523490 6.052051 0.000000 21 H 1.094808 4.819125 6.593814 5.641307 1.815050 22 H 1.095754 5.674262 7.429752 6.665371 1.801867 21 22 21 H 0.000000 22 H 1.815603 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 -1.194388 -0.329801 2 6 0 -0.652991 -0.666193 -0.379190 3 6 0 0.028894 -1.761915 -0.025775 4 6 0 1.409846 -2.032928 -0.445480 5 1 0 3.454581 -1.466810 -0.651198 6 1 0 -0.221390 0.138783 -0.991853 7 1 0 1.557186 -3.035943 -0.870247 8 1 0 -0.429866 -2.547626 0.593679 9 6 0 2.375644 0.159420 0.270769 10 6 0 -2.051903 -0.469161 0.051626 11 8 0 2.775897 0.529117 1.347139 12 8 0 -2.802049 -1.232327 0.616415 13 8 0 1.800989 1.024772 -0.637117 14 8 0 -2.444177 0.805041 -0.304400 15 6 0 1.653902 2.411007 -0.224237 16 6 0 -3.797849 1.192576 0.053008 17 1 0 0.738259 2.492152 0.370064 18 1 0 2.525187 2.739128 0.353400 19 1 0 1.571374 2.943011 -1.177693 20 1 0 -3.820125 1.433338 1.120120 21 1 0 -3.969728 2.075660 -0.570871 22 1 0 -4.501736 0.384976 -0.177212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4133134 0.5307536 0.4217984 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 410.5105882894 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.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) = -0.224973159934 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 0.000075266 -0.000129145 -0.000000140 2 6 -0.000042265 -0.000020076 -0.000083052 3 6 -0.000066833 -0.000271127 0.000033563 4 6 -0.000011266 0.000354197 0.000043006 5 1 -0.000020641 0.000013859 0.000003205 6 1 0.000027280 0.000032876 0.000030517 7 1 -0.000023213 -0.000123313 -0.000017830 8 1 0.000016116 0.000070863 0.000003682 9 6 0.000067031 0.000021027 0.000025898 10 6 0.000103685 0.000150469 0.000015232 11 8 -0.000046597 -0.000035413 -0.000048906 12 8 -0.000054264 -0.000071990 0.000020051 13 8 0.000001450 0.000093421 0.000009528 14 8 -0.000011994 -0.000073240 -0.000055318 15 6 -0.000019103 -0.000038717 0.000001040 16 6 -0.000013456 0.000010721 0.000026559 17 1 0.000003315 0.000009374 -0.000004022 18 1 0.000007793 -0.000002737 -0.000006373 19 1 -0.000003718 0.000004955 -0.000002818 20 1 -0.000018666 -0.000014022 0.000001539 21 1 0.000015421 0.000013987 0.000002922 22 1 0.000014656 0.000004032 0.000001718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354197 RMS 0.000071566 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 0.000192419 RMS 0.000040071 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= -8.85D-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 0.03899 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 0.27556 0.32092 0.33813 Eigenvalues --- 0.33843 0.34103 0.34149 0.34242 0.34251 Eigenvalues --- 0.34264 0.34311 0.34331 0.34754 0.35015 Eigenvalues --- 0.37631 0.37907 0.39351 0.46690 0.49254 Eigenvalues --- 0.55976 0.59538 0.66110 1.01083 1.07051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.00352930D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.71136 -2.05457 -0.22089 0.54071 0.02339 Iteration 1 RMS(Cart)= 0.01026944 RMS(Int)= 0.00009217 Iteration 2 RMS(Cart)= 0.00009569 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 2.06852 0.00000 -0.00002 0.00000 -0.00002 2.06850 R17 2.07049 0.00000 -0.00006 -0.00001 -0.00008 2.07041 R18 2.06916 0.00000 -0.00004 0.00002 -0.00002 2.06914 R19 2.06767 0.00000 0.00002 0.00002 0.00004 2.06770 R20 2.06889 0.00001 0.00002 0.00001 0.00003 2.06891 R21 2.07067 -0.00001 -0.00019 -0.00005 -0.00024 2.07044 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 0.00013 -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 2.19784 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 1.88546 0.00002 0.00043 0.00017 0.00060 1.88606 A22 1.93351 -0.00001 -0.00030 -0.00009 -0.00040 1.93311 A23 1.79631 0.00000 -0.00024 -0.00006 -0.00029 1.79601 A24 1.93559 0.00000 -0.00009 -0.00002 -0.00011 1.93548 A25 1.95380 -0.00001 0.00007 -0.00001 0.00006 1.95386 A26 1.95359 0.00000 0.00013 0.00000 0.00014 1.95372 A27 1.89401 0.00002 0.00165 0.00049 0.00214 1.89615 A28 1.79391 -0.00001 -0.00057 -0.00017 -0.00074 1.79317 A29 1.92867 -0.00002 -0.00108 -0.00035 -0.00143 1.92724 A30 1.95528 0.00000 0.00005 0.00002 0.00007 1.95535 A31 1.93265 -0.00001 -0.00016 -0.00008 -0.00023 1.93242 A32 1.95403 0.00001 0.00012 0.00008 0.00020 1.95422 D1 3.12544 -0.00001 0.00011 0.00036 0.00047 3.12590 D2 0.00476 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 0.00081 1.83661 D6 -1.34727 0.00000 0.00163 -0.00101 0.00062 -1.34666 D7 -1.27252 -0.00002 0.00176 -0.00116 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 3.13519 -0.00004 -0.00028 -0.00021 -0.00048 3.13470 D11 3.11623 0.00002 -0.00055 -0.00006 -0.00060 3.11562 D12 0.00094 -0.00001 -0.00047 -0.00012 -0.00059 0.00035 D13 -0.13873 -0.00003 0.00575 0.00100 0.00675 -0.13198 D14 3.00865 -0.00001 0.00598 0.00065 0.00663 3.01528 D15 3.00970 0.00000 0.00557 0.00108 0.00665 3.01635 D16 -0.12611 0.00003 0.00580 0.00074 0.00654 -0.11957 D17 0.89270 0.00000 0.00132 -0.00047 0.00085 0.89355 D18 -2.26867 -0.00002 0.00131 -0.00024 0.00107 -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 0.84922 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 -1.44938 0.00000 0.00633 0.00187 0.00820 -1.44118 D26 0.67391 0.00001 0.00631 0.00190 0.00821 0.68212 D27 2.76477 0.00000 0.00618 0.00183 0.00801 2.77279 D28 1.35099 -0.00003 -0.02203 -0.00703 -0.02906 1.32194 D29 -2.85890 -0.00002 -0.02153 -0.00687 -0.02840 -2.88730 D30 -0.77118 -0.00002 -0.02222 -0.00704 -0.02926 -0.80043 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.050216 0.001800 NO RMS Displacement 0.010270 0.001200 NO Predicted change in Energy=-5.297871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364810 -1.360332 -0.138974 2 6 0 -0.665499 -0.581891 -0.420460 3 6 0 -0.103396 -1.719781 0.003408 4 6 0 1.275809 -2.114253 -0.311188 5 1 0 3.369986 -1.722928 -0.382170 6 1 0 -0.126922 0.168642 -1.017311 7 1 0 1.367849 -3.136501 -0.704113 8 1 0 -0.667864 -2.448511 0.605127 9 6 0 2.369595 0.009533 0.427983 10 6 0 -2.069727 -0.260121 -0.094913 11 8 0 2.724487 0.373244 1.522131 12 8 0 -2.916602 -0.941934 0.436071 13 8 0 1.932861 0.895084 -0.535608 14 8 0 -2.331451 1.029054 -0.512169 15 6 0 1.874435 2.298980 -0.162199 16 6 0 -3.670879 1.533141 -0.262942 17 1 0 0.934282 2.469280 0.371902 18 1 0 2.733056 2.570939 0.461645 19 1 0 1.893673 2.810461 -1.130143 20 1 0 -3.759019 1.781845 0.798949 21 1 0 -3.715911 2.423520 -0.898421 22 1 0 -4.419814 0.786631 -0.549677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141333 0.000000 3 C 2.498302 1.338065 0.000000 4 C 1.335656 2.475632 1.468600 0.000000 5 H 1.095901 4.193873 3.494719 2.131608 0.000000 6 H 3.052534 1.099816 2.146756 2.770898 4.026141 7 H 2.113785 3.277345 2.161537 1.099022 2.471920 8 H 3.306801 2.129814 1.100790 2.174679 4.219652 9 C 1.482564 3.206467 3.047372 2.500642 2.158368 10 C 4.569193 1.476947 2.450863 3.831082 5.640284 11 O 2.427741 4.022182 3.831996 3.412825 2.904646 12 O 5.329076 2.435312 2.950656 4.416904 6.387540 13 O 2.330408 2.991017 3.357737 3.088397 2.990462 14 O 5.282358 2.319256 3.575771 4.788851 6.332194 15 C 3.692095 3.849335 4.482151 4.456139 4.296604 16 C 6.694557 3.678380 4.835222 6.146180 7.758220 17 H 4.119871 3.535079 4.331373 4.646723 4.906719 18 H 3.993900 4.718964 5.163885 4.967078 4.422103 19 H 4.312760 4.308255 5.079007 5.030433 4.826032 20 H 6.946529 4.079715 5.124241 6.462313 8.031264 21 H 7.202046 4.308823 5.570503 6.771521 8.226147 22 H 7.128061 3.998054 5.021899 6.396259 8.185777 6 7 8 9 10 6 H 0.000000 7 H 3.640934 0.000000 8 H 3.126407 2.516260 0.000000 9 C 2.889081 3.490368 3.911460 0.000000 10 C 2.192977 4.523451 2.691529 4.478137 0.000000 11 O 3.823763 4.372063 4.506800 1.206397 5.099066 12 O 3.335868 4.946985 2.712043 5.371148 1.209962 13 O 2.236618 4.074470 4.386876 1.379654 4.189203 14 O 2.419798 5.574361 4.013643 4.901340 1.380063 15 C 3.045486 5.485868 5.439738 2.415588 4.702121 16 C 3.871764 6.883964 5.062134 6.267861 2.409919 17 H 2.889464 5.724558 5.177445 2.848442 4.085538 18 H 4.017190 5.983113 6.064794 2.587283 5.602802 19 H 3.327874 5.985345 6.101592 3.240286 5.119445 20 H 4.369594 7.261824 5.242969 6.390510 2.796842 21 H 4.240219 7.536325 5.940365 6.679825 3.249228 22 H 4.362284 6.993701 5.086929 6.903316 2.612549 11 12 13 14 15 11 O 0.000000 12 O 5.893310 0.000000 13 O 2.265675 5.275991 0.000000 14 O 5.489168 2.264145 4.266479 0.000000 15 C 2.695926 5.815108 1.453881 4.407342 0.000000 16 C 6.740367 2.680214 5.646535 1.452682 5.598854 17 H 2.986842 5.144882 2.073361 3.677070 1.094602 18 H 2.440198 6.652786 2.107917 5.382839 1.095616 19 H 3.696598 6.298590 2.005910 4.626767 1.094942 20 H 6.674054 2.874077 5.913111 2.079345 5.738209 21 H 7.179236 3.707566 5.863137 2.002613 5.639992 22 H 7.450122 2.493849 6.353616 2.102722 6.484976 16 17 18 19 20 16 C 0.000000 17 H 4.742034 0.000000 18 H 6.527820 1.803878 0.000000 19 H 5.774757 1.814655 1.815413 0.000000 20 H 1.094182 4.762564 6.548549 6.060724 0.000000 21 H 1.094822 4.820800 6.592473 5.627687 1.815122 22 H 1.095627 5.687439 7.441108 6.655295 1.801635 21 22 21 H 0.000000 22 H 1.815629 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 -0.332814 2 6 0 -0.653423 -0.664647 -0.378328 3 6 0 0.028687 -1.760762 -0.026653 4 6 0 1.408944 -2.032299 -0.448485 5 1 0 3.453641 -1.466766 -0.656191 6 1 0 -0.222442 0.140801 -0.990786 7 1 0 1.555115 -3.034615 -0.874920 8 1 0 -0.429452 -2.546747 0.593085 9 6 0 2.377010 0.158589 0.269898 10 6 0 -2.051844 -0.467863 0.054186 11 8 0 2.779578 0.526795 1.345889 12 8 0 -2.799656 -1.229053 0.624603 13 8 0 1.800895 1.025397 -0.635741 14 8 0 -2.447196 0.803811 -0.307915 15 6 0 1.655663 2.411167 -0.220627 16 6 0 -3.801578 1.189278 0.048947 17 1 0 0.746010 2.491116 0.382940 18 1 0 2.532300 2.740016 0.348356 19 1 0 1.562929 2.943295 -1.173066 20 1 0 -3.832382 1.406764 1.120855 21 1 0 -3.964911 2.086367 -0.557015 22 1 0 -4.506103 0.389460 -0.204696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4144272 0.5301826 0.4216361 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 410.4842891985 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000275 -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) = -0.224974598146 A.U. after 11 cycles NFock= 10 Conv=0.70D-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 0.000069017 -0.000194642 -0.000013350 2 6 -0.000039393 -0.000018363 -0.000075780 3 6 -0.000068813 -0.000363095 0.000075623 4 6 0.000000302 0.000535128 0.000080991 5 1 -0.000032860 0.000015757 0.000019159 6 1 0.000029750 0.000028900 0.000015916 7 1 -0.000022846 -0.000174077 -0.000034992 8 1 0.000026875 0.000093914 -0.000022550 9 6 0.000052681 0.000017407 -0.000027263 10 6 0.000125886 0.000234223 -0.000039818 11 8 -0.000047462 -0.000042483 -0.000035008 12 8 -0.000075369 -0.000109737 0.000038800 13 8 -0.000001372 0.000104676 0.000024860 14 8 -0.000002686 -0.000116718 -0.000020635 15 6 -0.000020521 -0.000056431 0.000006320 16 6 -0.000021254 0.000023694 0.000016511 17 1 0.000001685 0.000011890 -0.000007258 18 1 0.000011821 0.000000875 -0.000005613 19 1 -0.000003186 0.000010451 -0.000007655 20 1 -0.000012259 -0.000014692 0.000003446 21 1 0.000014198 0.000013075 0.000002425 22 1 0.000015806 0.000000248 0.000005870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535128 RMS 0.000100319 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 0.000235665 RMS 0.000052650 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=-5.30D-07 R= 2.71D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 7.6775D-01 1.6163D-01 Trust test= 2.71D+00 RLast= 5.39D-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 0.27659 0.31992 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 0.39584 0.46592 0.49398 Eigenvalues --- 0.56262 0.61922 0.64519 1.01709 1.06261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.20433494D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.22984 -2.93909 -1.23628 2.62065 -0.67512 Iteration 1 RMS(Cart)= 0.01700348 RMS(Int)= 0.00029481 Iteration 2 RMS(Cart)= 0.00030334 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 2.06850 0.00000 -0.00005 0.00001 -0.00004 2.06846 R17 2.07041 0.00001 -0.00008 -0.00001 -0.00009 2.07032 R18 2.06914 0.00001 0.00002 0.00003 0.00004 2.06919 R19 2.06770 0.00000 0.00006 0.00003 0.00008 2.06779 R20 2.06891 0.00001 0.00006 -0.00001 0.00005 2.06897 R21 2.07044 -0.00001 -0.00037 -0.00005 -0.00041 2.07002 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 1.88606 0.00002 0.00098 0.00013 0.00112 1.88718 A22 1.93311 -0.00001 -0.00053 -0.00008 -0.00062 1.93250 A23 1.79601 0.00000 -0.00040 -0.00005 -0.00045 1.79556 A24 1.93548 0.00000 -0.00012 -0.00001 -0.00013 1.93535 A25 1.95386 -0.00001 -0.00002 0.00000 -0.00002 1.95383 A26 1.95372 -0.00001 0.00010 0.00001 0.00011 1.95383 A27 1.89615 0.00001 0.00307 0.00035 0.00342 1.89957 A28 1.79317 -0.00001 -0.00113 -0.00003 -0.00116 1.79201 A29 1.92724 -0.00002 -0.00208 -0.00041 -0.00249 1.92475 A30 1.95535 0.00001 0.00014 0.00005 0.00019 1.95554 A31 1.93242 -0.00001 -0.00041 -0.00002 -0.00043 1.93198 A32 1.95422 0.00002 0.00041 0.00006 0.00048 1.95470 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 -0.00037 0.00041 -3.10017 D5 1.83661 -0.00003 0.00058 -0.00219 -0.00161 1.83500 D6 -1.34666 0.00000 0.00082 -0.00196 -0.00113 -1.34779 D7 -1.27192 -0.00002 0.00068 -0.00231 -0.00163 -1.27354 D8 1.82800 0.00001 0.00093 -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 -0.13198 -0.00003 0.00848 -0.00020 0.00828 -0.12369 D14 3.01528 -0.00002 0.00861 -0.00067 0.00795 3.02323 D15 3.01635 0.00000 0.00892 -0.00019 0.00873 3.02509 D16 -0.11957 0.00001 0.00905 -0.00066 0.00839 -0.11118 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 0.84922 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 -0.00134 -3.13237 D24 0.01568 0.00002 -0.00123 -0.00041 -0.00164 0.01404 D25 -1.44118 0.00000 0.01189 0.00157 0.01345 -1.42773 D26 0.68212 0.00001 0.01204 0.00159 0.01363 0.69575 D27 2.77279 0.00000 0.01168 0.00153 0.01321 2.78600 D28 1.32194 -0.00002 -0.04243 -0.00625 -0.04868 1.27326 D29 -2.88730 -0.00002 -0.04147 -0.00606 -0.04753 -2.93482 D30 -0.80043 -0.00001 -0.04260 -0.00619 -0.04878 -0.84922 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.083545 0.001800 NO RMS Displacement 0.017009 0.001200 NO Predicted change in Energy=-3.766269D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364399 -1.360452 -0.139674 2 6 0 -0.666045 -0.580501 -0.416588 3 6 0 -0.103961 -1.718318 0.007560 4 6 0 1.274476 -2.113521 -0.309246 5 1 0 3.368778 -1.723949 -0.384674 6 1 0 -0.127760 0.169401 -1.014497 7 1 0 1.364983 -3.136321 -0.701456 8 1 0 -0.667708 -2.445856 0.611265 9 6 0 2.371220 0.009718 0.426507 10 6 0 -2.069618 -0.257824 -0.089342 11 8 0 2.727068 0.373614 1.520237 12 8 0 -2.913857 -0.936097 0.450333 13 8 0 1.934596 0.895395 -0.537124 14 8 0 -2.334753 1.027442 -0.516503 15 6 0 1.878795 2.299431 -0.164036 16 6 0 -3.675023 1.529672 -0.268056 17 1 0 0.946313 2.469550 0.383362 18 1 0 2.745958 2.572930 0.447105 19 1 0 1.883571 2.809748 -1.132801 20 1 0 -3.780891 1.740517 0.800432 21 1 0 -3.705335 2.442385 -0.871989 22 1 0 -4.421444 0.797137 -0.593887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141432 0.000000 3 C 2.498509 1.338083 0.000000 4 C 1.335589 2.475338 1.468551 0.000000 5 H 1.095871 4.193839 3.494824 2.131562 0.000000 6 H 3.052314 1.099818 2.146776 2.770448 4.025820 7 H 2.113798 3.276956 2.161304 1.099154 2.471910 8 H 3.306914 2.129797 1.100719 2.174826 4.219747 9 C 1.482556 3.206890 3.047646 2.500464 2.158410 10 C 4.569335 1.476898 2.450763 3.830788 5.640292 11 O 2.427719 4.021797 3.831332 3.412166 2.905210 12 O 5.328055 2.435294 2.950158 4.416495 6.386662 13 O 2.330567 2.992680 3.359150 3.088894 2.990164 14 O 5.284512 2.319493 3.576348 4.789065 6.333861 15 C 3.692038 3.851494 4.483645 4.456505 4.296081 16 C 6.696559 3.678157 4.835068 6.145901 7.759818 17 H 4.117457 3.541529 4.333883 4.646713 4.903432 18 H 3.995171 4.725660 5.170111 4.969925 4.420738 19 H 4.313706 4.302010 5.074848 5.028700 4.829072 20 H 6.947258 4.070691 5.109990 6.453041 8.032731 21 H 7.199967 4.310744 5.572697 6.772849 8.224286 22 H 7.135065 4.004040 5.032882 6.402847 8.190677 6 7 8 9 10 6 H 0.000000 7 H 3.640615 0.000000 8 H 3.126374 2.516309 0.000000 9 C 2.889099 3.490325 3.911402 0.000000 10 C 2.192999 4.522932 2.691410 4.478696 0.000000 11 O 3.823170 4.371595 4.505569 1.206356 5.098790 12 O 3.336194 4.947331 2.711173 5.369094 1.209976 13 O 2.237915 4.075071 4.388023 1.379728 4.190961 14 O 2.419721 5.573076 4.014312 4.906242 1.380098 15 C 3.047388 5.486367 5.440912 2.415370 4.704796 16 C 3.871767 6.881932 5.061815 6.272936 2.409233 17 H 2.897987 5.725199 5.178632 2.843061 4.093637 18 H 4.021379 5.985134 6.071926 2.590543 5.611659 19 H 3.321277 5.984207 6.096898 3.241822 5.111410 20 H 4.371240 7.247016 5.220481 6.401872 2.777323 21 H 4.240968 7.540502 5.943242 6.672967 3.252574 22 H 4.359666 6.997600 5.104892 6.913864 2.626517 11 12 13 14 15 11 O 0.000000 12 O 5.888980 0.000000 13 O 2.265613 5.276071 0.000000 14 O 5.495256 2.263982 4.271440 0.000000 15 C 2.695388 5.815119 1.453831 4.415448 0.000000 16 C 6.746942 2.678707 5.651771 1.452682 5.607873 17 H 2.975991 5.148187 2.074117 3.695244 1.094581 18 H 2.447235 6.659338 2.107401 5.397286 1.095567 19 H 3.699303 6.289117 2.005537 4.620682 1.094966 20 H 6.688803 2.835239 5.930437 2.081853 5.768417 21 H 7.167871 3.713369 5.857827 2.001732 5.630643 22 H 7.466600 2.523353 6.357052 2.100787 6.491122 16 17 18 19 20 16 C 0.000000 17 H 4.760720 0.000000 18 H 6.544374 1.803738 0.000000 19 H 5.769258 1.814645 1.815460 0.000000 20 H 1.094226 4.801239 6.589197 6.080031 0.000000 21 H 1.094851 4.818140 6.586064 5.607036 1.815301 22 H 1.095408 5.706557 7.457128 6.640350 1.801222 21 22 21 H 0.000000 22 H 1.815763 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 -0.336287 2 6 0 -0.654080 -0.662736 -0.377321 3 6 0 0.027504 -1.759927 -0.027919 4 6 0 1.407022 -2.031525 -0.451954 5 1 0 3.451944 -1.467723 -0.661652 6 1 0 -0.222857 0.143561 -0.988494 7 1 0 1.551660 -3.033455 -0.880156 8 1 0 -0.430427 -2.546198 0.591483 9 6 0 2.378161 0.156936 0.269050 10 6 0 -2.051953 -0.465732 0.056694 11 8 0 2.781218 0.522450 1.345730 12 8 0 -2.797329 -1.224652 0.633320 13 8 0 1.802865 1.026448 -0.634627 14 8 0 -2.450512 0.803080 -0.312004 15 6 0 1.660440 2.411530 -0.216431 16 6 0 -3.805691 1.186133 0.044429 17 1 0 0.759112 2.490309 0.399612 18 1 0 2.544349 2.741151 0.340634 19 1 0 1.554005 2.943856 -1.167353 20 1 0 -3.851037 1.361452 1.123566 21 1 0 -3.953346 2.107574 -0.528146 22 1 0 -4.511794 0.402290 -0.250409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4153164 0.5295248 0.4214494 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 410.4468168697 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.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) = -0.224976681488 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 0.000088888 -0.000133205 -0.000011801 2 6 -0.000027316 0.000009753 -0.000032989 3 6 -0.000043011 -0.000250663 0.000072262 4 6 -0.000023610 0.000346323 0.000073373 5 1 -0.000021118 0.000011971 0.000017921 6 1 0.000013217 0.000007954 -0.000015005 7 1 -0.000008686 -0.000128007 -0.000035855 8 1 0.000016280 0.000055975 -0.000030323 9 6 0.000010960 0.000033742 -0.000057004 10 6 0.000075791 0.000202890 -0.000064140 11 8 -0.000018702 -0.000025702 -0.000000343 12 8 -0.000056478 -0.000092702 0.000032784 13 8 0.000000488 0.000058896 0.000026451 14 8 0.000010222 -0.000109208 0.000023901 15 6 -0.000011523 -0.000035635 0.000007487 16 6 -0.000018311 0.000039068 -0.000002280 17 1 -0.000000869 0.000006219 -0.000005523 18 1 0.000008663 0.000001502 -0.000003889 19 1 -0.000001585 0.000008094 -0.000006909 20 1 -0.000002573 -0.000008151 0.000007830 21 1 0.000000609 0.000004756 0.000004802 22 1 0.000008665 -0.000003870 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346323 RMS 0.000071455 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 0.000158458 RMS 0.000037425 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=-3.77D-08 R= 5.53D+01 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 7.6775D-01 2.6612D-01 Trust test= 5.53D+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 0.02158 Eigenvalues --- 0.02796 0.03117 0.03425 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 0.21868 Eigenvalues --- 0.22018 0.22724 0.24818 0.24908 0.24986 Eigenvalues --- 0.24999 0.25172 0.26621 0.31767 0.33822 Eigenvalues --- 0.33858 0.34110 0.34150 0.34242 0.34252 Eigenvalues --- 0.34268 0.34313 0.34347 0.34832 0.35047 Eigenvalues --- 0.37417 0.37912 0.38967 0.40723 0.49454 Eigenvalues --- 0.50317 0.58588 0.64383 1.01484 1.02396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.01224917D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14993 -1.64657 -0.74154 2.40448 -1.16630 Iteration 1 RMS(Cart)= 0.01278203 RMS(Int)= 0.00018916 Iteration 2 RMS(Cart)= 0.00019434 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 2.06846 0.00000 -0.00002 0.00000 -0.00002 2.06844 R17 2.07032 0.00001 -0.00005 0.00000 -0.00005 2.07028 R18 2.06919 0.00001 0.00007 0.00000 0.00007 2.06926 R19 2.06779 0.00001 0.00007 0.00003 0.00010 2.06789 R20 2.06897 0.00000 0.00004 -0.00002 0.00002 2.06899 R21 2.07002 0.00000 -0.00026 -0.00001 -0.00027 2.06975 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 1.88718 0.00001 0.00076 0.00004 0.00079 1.88797 A22 1.93250 0.00000 -0.00039 -0.00001 -0.00040 1.93210 A23 1.79556 0.00000 -0.00026 -0.00003 -0.00029 1.79527 A24 1.93535 0.00000 -0.00006 0.00001 -0.00005 1.93530 A25 1.95383 -0.00001 -0.00006 -0.00001 -0.00006 1.95377 A26 1.95383 -0.00001 0.00002 0.00000 0.00002 1.95385 A27 1.89957 0.00000 0.00208 0.00016 0.00224 1.90182 A28 1.79201 0.00001 -0.00067 0.00007 -0.00060 1.79141 A29 1.92475 -0.00002 -0.00162 -0.00024 -0.00187 1.92288 A30 1.95554 0.00000 0.00015 0.00002 0.00017 1.95571 A31 1.93198 0.00000 -0.00029 0.00002 -0.00028 1.93170 A32 1.95470 0.00001 0.00036 -0.00002 0.00034 1.95504 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 -0.00287 0.00040 -0.00246 1.83254 D6 -1.34779 0.00000 -0.00225 0.00043 -0.00182 -1.34961 D7 -1.27354 -0.00001 -0.00307 0.00059 -0.00248 -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 -0.12369 -0.00002 0.00353 -0.00108 0.00244 -0.12125 D14 3.02323 -0.00003 0.00300 -0.00115 0.00184 3.02507 D15 3.02509 -0.00001 0.00421 -0.00138 0.00283 3.02792 D16 -0.11118 -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 -0.00086 -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 -1.42773 0.00000 0.00832 0.00094 0.00925 -1.41847 D26 0.69575 0.00001 0.00849 0.00097 0.00946 0.70521 D27 2.78600 0.00000 0.00818 0.00095 0.00913 2.79512 D28 1.27326 -0.00002 -0.03078 -0.00353 -0.03431 1.23895 D29 -2.93482 -0.00001 -0.03002 -0.00340 -0.03343 -2.96825 D30 -0.84922 0.00000 -0.03073 -0.00350 -0.03423 -0.88345 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.060668 0.001800 NO RMS Displacement 0.012787 0.001200 NO Predicted change in Energy=-3.496078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364170 -1.360334 -0.138739 2 6 0 -0.666324 -0.580488 -0.414584 3 6 0 -0.104577 -1.718384 0.010088 4 6 0 1.273925 -2.113238 -0.306700 5 1 0 3.368320 -1.724207 -0.383763 6 1 0 -0.127648 0.169125 -1.012541 7 1 0 1.364202 -3.136841 -0.697687 8 1 0 -0.668363 -2.445371 0.614137 9 6 0 2.371114 0.010585 0.425759 10 6 0 -2.069767 -0.257268 -0.087392 11 8 0 2.725276 0.375346 1.519732 12 8 0 -2.913331 -0.934563 0.454717 13 8 0 1.936293 0.895641 -0.539305 14 8 0 -2.335741 1.026900 -0.517025 15 6 0 1.881254 2.299988 -0.167474 16 6 0 -3.676533 1.528211 -0.269246 17 1 0 0.953026 2.470177 0.387063 18 1 0 2.752972 2.575175 0.436342 19 1 0 1.877841 2.808887 -1.137031 20 1 0 -3.796266 1.708413 0.803432 21 1 0 -3.695205 2.458084 -0.846919 22 1 0 -4.420877 0.808262 -0.625936 --------------------------------------------------------------------- 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 2.113844 3.276907 2.161083 1.099447 2.471957 8 H 3.307625 2.129802 1.100563 2.175026 4.220272 9 C 1.482606 3.206490 3.048140 2.500188 2.158529 10 C 4.569375 1.476881 2.450782 3.830535 5.640261 11 O 2.427655 4.019721 3.830248 3.411059 2.906016 12 O 5.327803 2.435178 2.949774 4.416123 6.386371 13 O 2.330870 2.994684 3.361564 3.089691 2.989733 14 O 5.284992 2.319729 3.576663 4.788987 6.334245 15 C 3.692152 3.853357 4.485796 4.456994 4.295613 16 C 6.697075 3.678192 4.835005 6.145616 7.760238 17 H 4.115897 3.545630 4.336436 4.646717 4.901090 18 H 3.996263 4.730103 5.175126 4.972013 4.419945 19 H 4.314568 4.299136 5.073662 5.028069 4.830930 20 H 6.946644 4.064378 5.099108 6.445483 8.032659 21 H 7.197073 4.312071 5.574043 6.773558 8.221890 22 H 7.139820 4.008736 5.041717 6.408420 8.194122 6 7 8 9 10 6 H 0.000000 7 H 3.640626 0.000000 8 H 3.126346 2.516015 0.000000 9 C 2.887499 3.490313 3.912240 0.000000 10 C 2.193066 4.522891 2.691444 4.478448 0.000000 11 O 3.820224 4.370918 4.504812 1.206342 5.096615 12 O 3.336316 4.947257 2.710689 5.368380 1.210045 13 O 2.238667 4.075940 4.390561 1.379762 4.193083 14 O 2.420122 5.573056 4.014516 4.906753 1.380005 15 C 3.048016 5.487036 5.443334 2.415213 4.707073 16 C 3.872233 6.881517 5.061502 6.273775 2.408880 17 H 2.901997 5.725766 5.181030 2.839378 4.098944 18 H 4.023222 5.986805 6.078078 2.592885 5.617459 19 H 3.317503 5.984022 6.095651 3.242857 5.107510 20 H 4.373320 7.236040 5.203223 6.407951 2.763742 21 H 4.241961 7.544737 5.944773 6.664097 3.254546 22 H 4.357726 7.002580 5.119108 6.919067 2.636874 11 12 13 14 15 11 O 0.000000 12 O 5.885916 0.000000 13 O 2.265576 5.277933 0.000000 14 O 5.494251 2.263897 4.274108 0.000000 15 C 2.695047 5.817000 1.453780 4.418822 0.000000 16 C 6.746310 2.678032 5.654812 1.452732 5.612040 17 H 2.968523 5.152237 2.074641 3.703567 1.094570 18 H 2.452295 6.665253 2.107056 5.403801 1.095543 19 H 3.701169 6.285094 2.005293 4.616726 1.095003 20 H 6.694824 2.808291 5.943549 2.083555 5.790238 21 H 7.152721 3.716939 5.852318 2.001315 5.619924 22 H 7.473875 2.545181 6.358361 2.099394 6.492479 16 17 18 19 20 16 C 0.000000 17 H 4.769786 0.000000 18 H 6.552292 1.803680 0.000000 19 H 5.765783 1.814626 1.815483 0.000000 20 H 1.094279 4.827983 6.616537 6.096879 0.000000 21 H 1.094860 4.809253 6.575672 5.591608 1.815455 22 H 1.095264 5.715502 7.464217 6.628542 1.800972 21 22 21 H 0.000000 22 H 1.815859 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 -0.336778 2 6 0 -0.654272 -0.662145 -0.377005 3 6 0 0.026411 -1.760333 -0.028629 4 6 0 1.406004 -2.031482 -0.452580 5 1 0 3.451270 -1.468720 -0.662244 6 1 0 -0.222060 0.144721 -0.986763 7 1 0 1.550284 -3.033613 -0.881182 8 1 0 -0.432152 -2.546893 0.589663 9 6 0 2.377996 0.156058 0.269115 10 6 0 -2.052136 -0.464694 0.056776 11 8 0 2.779087 0.520324 1.346935 12 8 0 -2.797291 -1.223275 0.634278 13 8 0 1.805156 1.026889 -0.634904 14 8 0 -2.450925 0.803804 -0.312405 15 6 0 1.663826 2.411742 -0.215759 16 6 0 -3.806561 1.185919 0.043505 17 1 0 0.767040 2.490132 0.406907 18 1 0 2.551542 2.742299 0.334612 19 1 0 1.549892 2.943623 -1.166102 20 1 0 -3.863240 1.327685 1.127080 21 1 0 -3.941528 2.125750 -0.501674 22 1 0 -4.514060 0.416390 -0.283408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4151127 0.5293840 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 410.4290263594 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000355 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) = -0.224977648137 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 0.000012839 -0.000027248 -0.000006173 2 6 -0.000004524 -0.000015637 0.000008923 3 6 0.000006023 -0.000006305 0.000015009 4 6 -0.000016343 0.000060773 0.000020718 5 1 -0.000004977 0.000001439 0.000007696 6 1 -0.000006946 -0.000012084 -0.000021954 7 1 0.000003723 -0.000022471 -0.000003493 8 1 -0.000000916 0.000003120 -0.000014593 9 6 -0.000010441 0.000019719 -0.000029715 10 6 0.000012475 0.000071152 -0.000010161 11 8 0.000004784 -0.000005678 0.000005269 12 8 -0.000010622 -0.000028940 -0.000008404 13 8 0.000004659 0.000001071 0.000013905 14 8 0.000008948 -0.000040569 0.000020228 15 6 -0.000000164 -0.000002104 0.000004036 16 6 -0.000000286 0.000015337 -0.000000541 17 1 -0.000001950 -0.000000527 -0.000000680 18 1 0.000000713 -0.000002441 -0.000002692 19 1 0.000000047 -0.000000242 -0.000000721 20 1 0.000000742 -0.000000583 0.000005889 21 1 -0.000000750 -0.000005857 0.000004886 22 1 0.000002968 -0.000001926 -0.000007433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071152 RMS 0.000016557 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 0.000040675 RMS 0.000010134 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= -9.67D-07 DEPred=-3.50D-07 R= 2.76D+00 Trust test= 2.76D+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 0.01013 0.01322 Eigenvalues --- 0.01924 0.01963 0.02062 0.02101 0.02243 Eigenvalues --- 0.02803 0.03159 0.03433 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 0.16124 0.18724 Eigenvalues --- 0.22012 0.22095 0.24590 0.24888 0.24927 Eigenvalues --- 0.24991 0.25014 0.25237 0.31372 0.33383 Eigenvalues --- 0.33821 0.33878 0.34114 0.34156 0.34247 Eigenvalues --- 0.34254 0.34284 0.34317 0.34374 0.34916 Eigenvalues --- 0.35055 0.37880 0.37911 0.39614 0.48840 Eigenvalues --- 0.49573 0.58143 0.64324 0.99744 1.02529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.65586023D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70841 -0.90986 -0.06036 0.67153 -0.40973 Iteration 1 RMS(Cart)= 0.00685836 RMS(Int)= 0.00005504 Iteration 2 RMS(Cart)= 0.00005652 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 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R17 2.07028 0.00000 -0.00001 -0.00002 -0.00003 2.07024 R18 2.06926 0.00000 0.00003 -0.00001 0.00002 2.06928 R19 2.06789 0.00001 0.00005 0.00001 0.00007 2.06795 R20 2.06899 -0.00001 0.00000 -0.00003 -0.00003 2.06896 R21 2.06975 0.00000 -0.00010 -0.00001 -0.00011 2.06964 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 0.00010 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 1.88797 0.00000 0.00029 0.00003 0.00032 1.88829 A22 1.93210 0.00000 -0.00014 -0.00007 -0.00021 1.93189 A23 1.79527 0.00000 -0.00011 -0.00003 -0.00014 1.79513 A24 1.93530 0.00000 -0.00001 0.00002 0.00000 1.93531 A25 1.95377 0.00000 -0.00003 0.00002 -0.00001 1.95376 A26 1.95385 0.00000 0.00000 0.00002 0.00002 1.95387 A27 1.90182 0.00000 0.00081 0.00018 0.00098 1.90280 A28 1.79141 0.00000 -0.00015 -0.00009 -0.00025 1.79116 A29 1.92288 -0.00001 -0.00076 -0.00013 -0.00089 1.92200 A30 1.95571 0.00000 0.00007 0.00001 0.00008 1.95580 A31 1.93170 0.00001 -0.00008 0.00003 -0.00005 1.93165 A32 1.95504 0.00000 0.00011 -0.00001 0.00011 1.95515 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 0.00039 -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 0.00007 -0.00165 -0.00157 -0.12282 D14 3.02507 -0.00002 -0.00032 -0.00154 -0.00186 3.02321 D15 3.02792 -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 -1.41847 0.00000 0.00349 0.00056 0.00405 -1.41443 D26 0.70521 0.00000 0.00358 0.00056 0.00413 0.70934 D27 2.79512 0.00000 0.00345 0.00053 0.00398 2.79910 D28 1.23895 -0.00001 -0.01315 -0.00241 -0.01556 1.22340 D29 -2.96825 0.00000 -0.01278 -0.00237 -0.01515 -2.98340 D30 -0.88345 -0.00001 -0.01308 -0.00249 -0.01557 -0.89902 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.031364 0.001800 NO RMS Displacement 0.006860 0.001200 NO Predicted change in Energy=-1.573467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364066 -1.360192 -0.137498 2 6 0 -0.666367 -0.580872 -0.414153 3 6 0 -0.104841 -1.718639 0.011165 4 6 0 1.273871 -2.113293 -0.304771 5 1 0 3.368266 -1.724232 -0.381878 6 1 0 -0.127383 0.168545 -1.012078 7 1 0 1.364440 -3.137441 -0.694594 8 1 0 -0.668955 -2.445459 0.614990 9 6 0 2.370663 0.011355 0.425550 10 6 0 -2.069933 -0.257567 -0.087697 11 8 0 2.723784 0.377101 1.519530 12 8 0 -2.914030 -0.935391 0.452986 13 8 0 1.936768 0.895558 -0.540693 14 8 0 -2.335218 1.027229 -0.515600 15 6 0 1.881640 2.300194 -0.170062 16 6 0 -3.676312 1.528109 -0.268494 17 1 0 0.955058 2.470453 0.387198 18 1 0 2.755079 2.576539 0.430701 19 1 0 1.874871 2.808021 -1.140178 20 1 0 -3.803561 1.691816 0.805996 21 1 0 -3.688727 2.466867 -0.831755 22 1 0 -4.419421 0.815399 -0.641736 --------------------------------------------------------------------- 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 2.113817 3.277021 2.160991 1.099565 2.471896 8 H 3.308059 2.129748 1.100498 2.175056 4.220553 9 C 1.482635 3.206148 3.048395 2.500090 2.158568 10 C 4.569312 1.476855 2.450733 3.830388 5.640183 11 O 2.427618 4.018702 3.829937 3.410629 2.906254 12 O 5.327986 2.435078 2.949614 4.415900 6.386432 13 O 2.331000 2.995357 3.362549 3.090028 2.989600 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 C 6.696687 3.678150 4.834768 6.145359 7.759939 17 H 4.115149 3.547078 4.337427 4.646632 4.900044 18 H 3.996698 4.731734 5.177229 4.972868 4.419606 19 H 4.314937 4.297627 5.073017 5.027767 4.831829 20 H 6.945831 4.061510 5.093475 6.441505 8.032157 21 H 7.194768 4.312513 5.574335 6.773696 8.220028 22 H 7.141649 4.010833 5.046110 6.411268 8.195445 6 7 8 9 10 6 H 0.000000 7 H 3.640861 0.000000 8 H 3.126286 2.515659 0.000000 9 C 2.886471 3.490289 3.912939 0.000000 10 C 2.193069 4.522932 2.691353 4.478240 0.000000 11 O 3.818597 4.370603 4.505076 1.206340 5.095656 12 O 3.336239 4.946844 2.710519 5.368898 1.210075 13 O 2.238631 4.076312 4.391786 1.379748 4.193871 14 O 2.420406 5.573507 4.014253 4.905413 1.379919 15 C 3.047801 5.487304 5.444544 2.415095 4.707851 16 C 3.872497 6.881722 5.061026 6.272810 2.408688 17 H 2.903176 5.725935 5.182228 2.837705 4.100998 18 H 4.023509 5.987464 6.080989 2.593833 5.619753 19 H 3.315459 5.983945 6.095139 3.243248 5.105588 20 H 4.374933 7.230610 5.194159 6.410127 2.757580 21 H 4.242402 7.547289 5.945001 6.657820 3.255251 22 H 4.356279 7.005768 5.126261 6.920320 2.641649 11 12 13 14 15 11 O 0.000000 12 O 5.886009 0.000000 13 O 2.265549 5.279206 0.000000 14 O 5.491623 2.263859 4.274089 0.000000 15 C 2.694850 5.818561 1.453757 4.418340 0.000000 16 C 6.744114 2.677767 5.655164 1.452747 5.612186 17 H 2.965246 5.154992 2.074857 3.704573 1.094569 18 H 2.454395 6.668803 2.106878 5.404347 1.095526 19 H 3.701901 6.283700 2.005176 4.613694 1.095016 20 H 6.696554 2.796086 5.949704 2.084304 5.800373 21 H 7.142546 3.718343 5.848070 2.001125 5.612006 22 H 7.475865 2.555364 6.357497 2.098734 6.490799 16 17 18 19 20 16 C 0.000000 17 H 4.771533 0.000000 18 H 6.553691 1.803669 0.000000 19 H 5.763128 1.814631 1.815492 0.000000 20 H 1.094313 4.840054 6.628675 6.105580 0.000000 21 H 1.094844 4.801104 6.567226 5.582574 1.815522 22 H 1.095206 5.716899 7.464930 6.620959 1.800922 21 22 21 H 0.000000 22 H 1.815866 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 0.025877 -1.760711 -0.028548 4 6 0 1.405701 -2.031813 -0.451641 5 1 0 3.451148 -1.469479 -0.660764 6 1 0 -0.221424 0.144701 -0.986276 7 1 0 1.550169 -3.034288 -0.879677 8 1 0 -0.433341 -2.547351 0.589038 9 6 0 2.377608 0.155881 0.269360 10 6 0 -2.052311 -0.464531 0.055955 11 8 0 2.777553 0.520309 1.347550 12 8 0 -2.798343 -1.223766 0.631524 13 8 0 1.806034 1.026652 -0.635498 14 8 0 -2.449935 0.804928 -0.310849 15 6 0 1.664846 2.411618 -0.216755 16 6 0 -3.805821 1.186787 0.044446 17 1 0 0.769830 2.490035 0.408447 18 1 0 2.553985 2.742982 0.330793 19 1 0 1.547892 2.942747 -1.167166 20 1 0 -3.868613 1.310844 1.129890 21 1 0 -3.933915 2.135954 -0.485984 22 1 0 -4.514035 0.425399 -0.299354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4148449 0.5294882 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 410.4314420628 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.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) = -0.224977973729 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000016972 0.000025664 0.000006638 2 6 0.000003235 0.000001440 0.000001624 3 6 0.000030010 0.000046072 -0.000000590 4 6 -0.000001139 -0.000059563 -0.000009345 5 1 0.000006869 -0.000004002 0.000000702 6 1 -0.000008656 -0.000009904 -0.000019499 7 1 0.000005072 0.000017281 0.000008122 8 1 -0.000007421 -0.000017626 0.000003572 9 6 -0.000007403 -0.000003752 -0.000010920 10 6 -0.000017082 -0.000007489 0.000024957 11 8 0.000011224 0.000001902 0.000007473 12 8 0.000001561 0.000000549 -0.000021971 13 8 0.000000248 -0.000017391 0.000000363 14 8 0.000003439 0.000009265 0.000005545 15 6 0.000002449 0.000014732 -0.000001033 16 6 0.000001405 0.000002926 0.000004190 17 1 -0.000001687 -0.000001420 0.000000880 18 1 -0.000000979 0.000000397 0.000000355 19 1 0.000000121 -0.000001052 0.000001901 20 1 -0.000001176 0.000001130 0.000000811 21 1 -0.000003001 0.000000021 0.000001397 22 1 -0.000000115 0.000000821 -0.000005173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059563 RMS 0.000013268 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 0.000024109 RMS 0.000007951 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 0.25098 0.25304 0.31414 0.33813 Eigenvalues --- 0.33870 0.34110 0.34114 0.34166 0.34248 Eigenvalues --- 0.34263 0.34273 0.34313 0.34446 0.34954 Eigenvalues --- 0.35929 0.37904 0.38295 0.39603 0.49326 Eigenvalues --- 0.49570 0.58309 0.64383 1.00035 1.02889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.80903122D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.87618 -1.93206 -0.48808 1.01609 -0.47213 Iteration 1 RMS(Cart)= 0.00926668 RMS(Int)= 0.00009162 Iteration 2 RMS(Cart)= 0.00009446 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 0.00014 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 2.06844 0.00000 0.00001 0.00000 0.00001 2.06845 R17 2.07024 0.00000 -0.00004 0.00001 -0.00003 2.07021 R18 2.06928 0.00000 0.00001 0.00000 0.00001 2.06929 R19 2.06795 0.00000 0.00009 -0.00002 0.00007 2.06803 R20 2.06896 0.00000 -0.00008 0.00004 -0.00003 2.06892 R21 2.06964 0.00000 -0.00008 -0.00002 -0.00010 2.06954 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 -0.00011 -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 1.88829 0.00000 0.00024 0.00003 0.00027 1.88857 A22 1.93189 0.00000 -0.00021 0.00004 -0.00017 1.93172 A23 1.79513 0.00000 -0.00014 0.00001 -0.00013 1.79501 A24 1.93531 0.00000 0.00003 -0.00003 0.00000 1.93531 A25 1.95376 0.00000 0.00003 -0.00003 -0.00001 1.95376 A26 1.95387 0.00000 0.00004 -0.00001 0.00003 1.95390 A27 1.90280 0.00000 0.00087 0.00016 0.00103 1.90383 A28 1.79116 0.00000 -0.00015 -0.00003 -0.00017 1.79099 A29 1.92200 0.00000 -0.00088 -0.00006 -0.00094 1.92106 A30 1.95580 0.00000 0.00008 -0.00002 0.00005 1.95585 A31 1.93165 0.00000 0.00005 -0.00005 -0.00001 1.93164 A32 1.95515 0.00000 0.00002 0.00001 0.00003 1.95518 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 0.00004 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 -0.00479 -0.00146 -0.00625 3.01696 D15 3.02639 -0.00002 -0.00464 -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 -1.41443 0.00000 0.00363 0.00031 0.00394 -1.41049 D26 0.70934 0.00000 0.00369 0.00032 0.00401 0.71335 D27 2.79910 0.00000 0.00356 0.00033 0.00389 2.80299 D28 1.22340 0.00000 -0.01451 -0.00183 -0.01635 1.20705 D29 -2.98340 0.00000 -0.01411 -0.00180 -0.01591 -2.99932 D30 -0.89902 0.00000 -0.01458 -0.00183 -0.01641 -0.91543 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.040563 0.001800 NO RMS Displacement 0.009271 0.001200 NO Predicted change in Energy=-9.769712D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364130 -1.360029 -0.134906 2 6 0 -0.666240 -0.581906 -0.414619 3 6 0 -0.104879 -1.719233 0.012179 4 6 0 1.274314 -2.113785 -0.301624 5 1 0 3.368637 -1.724262 -0.377637 6 1 0 -0.126834 0.167148 -1.012622 7 1 0 1.365758 -3.138721 -0.689294 8 1 0 -0.669644 -2.445860 0.615627 9 6 0 2.369884 0.012570 0.425589 10 6 0 -2.070279 -0.258674 -0.089902 11 8 0 2.722137 0.380302 1.519194 12 8 0 -2.916281 -0.938399 0.445433 13 8 0 1.936411 0.894961 -0.542466 14 8 0 -2.333230 1.028550 -0.511716 15 6 0 1.880501 2.300206 -0.174161 16 6 0 -3.674717 1.529091 -0.265855 17 1 0 0.955452 2.470492 0.385646 18 1 0 2.755474 2.578636 0.423367 19 1 0 1.870152 2.806176 -1.145220 20 1 0 -3.811706 1.671622 0.810494 21 1 0 -3.679055 2.478942 -0.810290 22 1 0 -4.416223 0.826274 -0.660291 --------------------------------------------------------------------- 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 2.113726 3.277463 2.160968 1.099611 2.471709 8 H 3.308492 2.129728 1.100498 2.174993 4.220781 9 C 1.482638 3.205838 3.048689 2.500099 2.158533 10 C 4.569353 1.476903 2.450805 3.830478 5.640260 11 O 2.427544 4.018280 3.830296 3.410577 2.906049 12 O 5.328912 2.435048 2.949812 4.415961 6.387113 13 O 2.331100 2.995209 3.362812 3.090134 2.989777 14 O 5.283227 2.319881 3.576356 4.788818 6.333027 15 C 3.692256 3.853606 4.486909 4.457244 4.295613 16 C 6.695658 3.678229 4.834527 6.145301 7.759228 17 H 4.114394 3.547879 4.337924 4.646462 4.899186 18 H 3.997237 4.732798 5.179032 4.973757 4.419560 19 H 4.315323 4.294900 5.071455 5.027195 4.833168 20 H 6.944468 4.058724 5.086823 6.436902 8.031251 21 H 7.191240 4.313050 5.574573 6.774049 8.217303 22 H 7.143468 4.013190 5.051684 6.415200 8.196899 6 7 8 9 10 6 H 0.000000 7 H 3.641585 0.000000 8 H 3.126283 2.515102 0.000000 9 C 2.885472 3.490253 3.913914 0.000000 10 C 2.193106 4.523305 2.691343 4.478208 0.000000 11 O 3.817350 4.370436 4.506418 1.206350 5.095559 12 O 3.336041 4.946199 2.710864 5.371059 1.210095 13 O 2.237798 4.076492 4.392469 1.379725 4.193954 14 O 2.420971 5.574961 4.013720 4.902044 1.379861 15 C 3.046695 5.487463 5.445378 2.415051 4.707826 16 C 3.872986 6.882888 5.060406 6.270177 2.408586 17 H 2.903772 5.726004 5.183083 2.836123 4.102383 18 H 4.023064 5.988113 6.083910 2.594875 5.621535 19 H 3.312100 5.983651 6.093852 3.243672 5.102352 20 H 4.377839 7.224603 5.183067 6.411915 2.751241 21 H 4.243065 7.551352 5.945037 6.648311 3.256020 22 H 4.354014 7.010943 5.135336 6.920440 2.646868 11 12 13 14 15 11 O 0.000000 12 O 5.889286 0.000000 13 O 2.265542 5.280698 0.000000 14 O 5.486488 2.263840 4.271841 0.000000 15 C 2.694778 5.820788 1.453784 4.414361 0.000000 16 C 6.739870 2.677622 5.653617 1.452782 5.609231 17 H 2.962263 5.158918 2.075083 3.701336 1.094575 18 H 2.456546 6.673741 2.106766 5.401116 1.095509 19 H 3.702681 6.281876 2.005105 4.607570 1.095020 20 H 6.697825 2.783391 5.956052 2.085108 5.810841 21 H 7.127835 3.719796 5.840735 2.001007 5.598684 22 H 7.476979 2.566422 6.354097 2.098058 6.485177 16 17 18 19 20 16 C 0.000000 17 H 4.769607 0.000000 18 H 6.551635 1.803661 0.000000 19 H 5.757586 1.814637 1.815499 0.000000 20 H 1.094353 4.852266 6.640812 6.115189 0.000000 21 H 1.094827 4.786334 6.552481 5.568928 1.815572 22 H 1.095154 5.714221 7.461790 6.608606 1.800906 21 22 21 H 0.000000 22 H 1.815827 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 -0.333313 2 6 0 -0.654071 -0.662957 -0.377450 3 6 0 0.025658 -1.761351 -0.027742 4 6 0 1.406032 -2.032649 -0.448787 5 1 0 3.451613 -1.470422 -0.656614 6 1 0 -0.220545 0.143681 -0.986579 7 1 0 1.551307 -3.035821 -0.875033 8 1 0 -0.434488 -2.547876 0.589300 9 6 0 2.376982 0.156255 0.269861 10 6 0 -2.052655 -0.465046 0.053872 11 8 0 2.775964 0.522192 1.347907 12 8 0 -2.801039 -1.226129 0.623961 13 8 0 1.806108 1.025711 -0.636666 14 8 0 -2.447347 0.807075 -0.306607 15 6 0 1.664319 2.411209 -0.219795 16 6 0 -3.803582 1.188889 0.047544 17 1 0 0.771019 2.489800 0.407846 18 1 0 2.554670 2.744461 0.324593 19 1 0 1.544055 2.940510 -1.170819 20 1 0 -3.874211 1.290724 1.134857 21 1 0 -3.922906 2.149447 -0.464058 22 1 0 -4.512723 0.438356 -0.317394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4143714 0.5298056 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 410.4433793255 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000094 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) = -0.224978360098 A.U. after 11 cycles NFock= 10 Conv=0.76D-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 -0.000023212 0.000053414 0.000017924 2 6 -0.000001777 -0.000013916 0.000004181 3 6 0.000001645 0.000079761 -0.000013257 4 6 0.000000071 -0.000101913 -0.000033651 5 1 0.000016535 -0.000007989 -0.000005094 6 1 -0.000006906 -0.000005048 -0.000002701 7 1 -0.000002019 0.000029641 0.000008947 8 1 -0.000005172 -0.000011855 0.000013257 9 6 0.000004726 -0.000009663 0.000012212 10 6 -0.000012570 -0.000078557 0.000042838 11 8 0.000006066 0.000007981 -0.000001101 12 8 0.000019073 0.000031682 -0.000029906 13 8 -0.000005499 -0.000001040 -0.000004725 14 8 -0.000005263 0.000046914 -0.000012402 15 6 0.000005048 0.000005461 -0.000003968 16 6 0.000008871 -0.000021512 0.000009454 17 1 -0.000000426 -0.000003439 0.000000377 18 1 -0.000002941 -0.000002810 0.000001125 19 1 0.000000782 -0.000003931 0.000002813 20 1 -0.000002091 0.000000069 -0.000005772 21 1 0.000003270 0.000004370 -0.000002113 22 1 0.000001790 0.000002381 0.000001560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101913 RMS 0.000023933 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 0.000044360 RMS 0.000012419 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=-9.77D-08 R= 3.95D+00 Trust test= 3.95D+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 0.21902 Eigenvalues --- 0.22027 0.22228 0.24807 0.24888 0.24971 Eigenvalues --- 0.25064 0.25297 0.25683 0.31592 0.33813 Eigenvalues --- 0.33939 0.34095 0.34132 0.34155 0.34247 Eigenvalues --- 0.34254 0.34288 0.34349 0.34551 0.35397 Eigenvalues --- 0.36261 0.38028 0.38084 0.39774 0.49564 Eigenvalues --- 0.50092 0.58824 0.64303 1.00931 1.02900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.13736091D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55672 -0.26180 -0.79242 0.64474 -0.14724 Iteration 1 RMS(Cart)= 0.00392159 RMS(Int)= 0.00001296 Iteration 2 RMS(Cart)= 0.00001369 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 0.00007 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 2.06845 0.00000 0.00001 0.00000 0.00001 2.06845 R17 2.07021 0.00000 -0.00002 0.00000 -0.00002 2.07019 R18 2.06929 0.00000 -0.00002 0.00000 -0.00002 2.06927 R19 2.06803 -0.00001 0.00002 -0.00002 0.00000 2.06803 R20 2.06892 0.00000 -0.00003 0.00003 0.00001 2.06893 R21 2.06954 0.00000 -0.00001 -0.00002 -0.00003 2.06951 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 1.88857 -0.00001 0.00002 -0.00002 0.00000 1.88857 A22 1.93172 0.00000 -0.00005 -0.00001 -0.00006 1.93166 A23 1.79501 0.00000 -0.00003 -0.00001 -0.00004 1.79497 A24 1.93531 0.00000 0.00001 0.00000 0.00001 1.93532 A25 1.95376 0.00000 0.00002 0.00001 0.00003 1.95379 A26 1.95390 0.00000 0.00003 0.00002 0.00005 1.95395 A27 1.90383 0.00001 0.00025 0.00004 0.00030 1.90413 A28 1.79099 -0.00001 -0.00004 -0.00003 -0.00007 1.79092 A29 1.92106 0.00000 -0.00022 -0.00002 -0.00024 1.92082 A30 1.95585 0.00000 0.00000 0.00000 0.00000 1.95585 A31 1.93164 0.00000 0.00006 -0.00004 0.00001 1.93166 A32 1.95518 0.00000 -0.00005 0.00004 -0.00001 1.95517 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 3.01247 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 -1.41049 0.00000 0.00076 -0.00014 0.00062 -1.40987 D26 0.71335 0.00000 0.00075 -0.00015 0.00060 0.71395 D27 2.80299 0.00000 0.00074 -0.00014 0.00060 2.80359 D28 1.20705 0.00000 -0.00379 -0.00050 -0.00429 1.20276 D29 -2.99932 0.00000 -0.00370 -0.00050 -0.00420 -3.00351 D30 -0.91543 0.00000 -0.00388 -0.00047 -0.00435 -0.91978 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.016799 0.001800 NO RMS Displacement 0.003922 0.001200 NO Predicted change in Energy=-5.805130D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364206 -1.359948 -0.133457 2 6 0 -0.666149 -0.582627 -0.415438 3 6 0 -0.104761 -1.719490 0.012454 4 6 0 1.274673 -2.114187 -0.300149 5 1 0 3.368958 -1.724248 -0.375249 6 1 0 -0.126639 0.166132 -1.013704 7 1 0 1.366602 -3.139428 -0.686730 8 1 0 -0.669798 -2.445859 0.616048 9 6 0 2.369527 0.013176 0.425736 10 6 0 -2.070423 -0.259474 -0.091703 11 8 0 2.721949 0.382087 1.518897 12 8 0 -2.917797 -0.940360 0.439912 13 8 0 1.935561 0.894493 -0.543061 14 8 0 -2.331678 1.029471 -0.509387 15 6 0 1.879057 2.300032 -0.175946 16 6 0 -3.673260 1.529968 -0.264059 17 1 0 0.954292 2.470251 0.384356 18 1 0 2.754280 2.579446 0.420738 19 1 0 1.867747 2.805106 -1.147451 20 1 0 -3.813832 1.664638 0.812841 21 1 0 -3.674525 2.483863 -0.801400 22 1 0 -4.414230 0.831059 -0.666319 --------------------------------------------------------------------- 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 2.113735 3.277638 2.161016 1.099553 2.471677 8 H 3.308495 2.129698 1.100547 2.174945 4.220775 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 5.329575 2.435060 2.950074 4.416148 6.387665 13 O 2.331098 2.994506 3.362205 3.089974 2.990083 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 C 6.694750 3.678137 4.834214 6.145178 7.758552 17 H 4.114172 3.547613 4.337491 4.646316 4.899125 18 H 3.997264 4.732571 5.178963 4.973842 4.419639 19 H 4.315360 4.293390 5.070318 5.026837 4.833733 20 H 6.943469 4.057928 5.084304 6.435149 8.030479 21 H 7.189389 4.313079 5.574384 6.774059 8.215867 22 H 7.143645 4.013672 5.053470 6.416554 8.197093 6 7 8 9 10 6 H 0.000000 7 H 3.641896 0.000000 8 H 3.126277 2.514993 0.000000 9 C 2.885521 3.490322 3.914149 0.000000 10 C 2.193062 4.523420 2.691272 4.478307 0.000000 11 O 3.817743 4.370678 4.507367 1.206357 5.096318 12 O 3.335848 4.945836 2.711283 5.372637 1.210068 13 O 2.237116 4.076381 4.391968 1.379716 4.193241 14 O 2.421133 5.575701 4.013274 4.899861 1.379888 15 C 3.046012 5.487371 5.444943 2.415015 4.707076 16 C 3.873053 6.883467 5.059899 6.268313 2.408505 17 H 2.903782 5.725882 5.182614 2.835810 4.102064 18 H 4.022612 5.988126 6.084089 2.594957 5.621371 19 H 3.310536 5.983385 6.092757 3.243697 5.100532 20 H 4.379176 7.222511 5.178790 6.411795 2.749524 21 H 4.243165 7.552981 5.944721 6.643849 3.256181 22 H 4.352728 7.013074 5.138427 6.919601 2.648184 11 12 13 14 15 11 O 0.000000 12 O 5.892352 0.000000 13 O 2.265533 5.280910 0.000000 14 O 5.483811 2.263832 4.269506 0.000000 15 C 2.694713 5.821446 1.453790 4.410873 0.000000 16 C 6.737601 2.677465 5.651597 1.452765 5.606157 17 H 2.961794 5.160274 2.075091 3.697597 1.094579 18 H 2.456702 6.675467 2.106721 5.397640 1.095499 19 H 3.702714 6.280897 2.005075 4.603822 1.095010 20 H 6.697753 2.779922 5.957107 2.085307 5.812953 21 H 7.121526 3.720053 5.836601 2.000942 5.591714 22 H 7.476750 2.569238 6.351304 2.097860 6.481035 16 17 18 19 20 16 C 0.000000 17 H 4.766426 0.000000 18 H 6.548558 1.803663 0.000000 19 H 5.754052 1.814651 1.815510 0.000000 20 H 1.094354 4.854650 6.643095 6.117496 0.000000 21 H 1.094830 4.778301 6.544638 5.562349 1.815575 22 H 1.095136 5.710683 7.458289 6.602392 1.800901 21 22 21 H 0.000000 22 H 1.815811 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 -0.331617 2 6 0 -0.653977 -0.663640 -0.377856 3 6 0 0.025771 -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 -0.220338 0.142586 -0.987437 7 1 0 1.552171 -3.036765 -0.871917 8 1 0 -0.434657 -2.547748 0.590466 9 6 0 2.376712 0.156716 0.270084 10 6 0 -2.052805 -0.465626 0.052593 11 8 0 2.775859 0.524005 1.347618 12 8 0 -2.802732 -1.227730 0.619225 13 8 0 1.805363 1.024974 -0.637277 14 8 0 -2.445593 0.808206 -0.304005 15 6 0 1.663013 2.410827 -0.221762 16 6 0 -3.801897 1.190142 0.049676 17 1 0 0.770099 2.489530 0.406420 18 1 0 2.553547 2.745127 0.321664 19 1 0 1.541787 2.939017 -1.173269 20 1 0 -3.875315 1.284023 1.137521 21 1 0 -3.917957 2.154715 -0.455084 22 1 0 -4.511466 0.443746 -0.322784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4142047 0.5300392 0.4214663 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 410.4574437551 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.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) = -0.224978483269 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 -0.000026853 0.000011099 0.000007860 2 6 -0.000000234 -0.000000077 -0.000008786 3 6 -0.000001622 0.000005927 0.000008829 4 6 0.000023569 -0.000012935 -0.000016183 5 1 0.000003479 -0.000003759 -0.000000432 6 1 0.000001726 0.000002729 0.000000787 7 1 -0.000003881 0.000011201 0.000000819 8 1 0.000004025 0.000002207 0.000005929 9 6 0.000007669 -0.000019606 0.000009325 10 6 0.000001432 -0.000050335 0.000020797 11 8 -0.000000667 0.000002553 -0.000003913 12 8 0.000003141 0.000015380 -0.000009659 13 8 -0.000008221 0.000002730 -0.000004438 14 8 -0.000005522 0.000031819 -0.000011326 15 6 0.000002970 -0.000000164 -0.000004246 16 6 0.000002677 -0.000008384 0.000002411 17 1 -0.000001263 0.000000062 -0.000000597 18 1 -0.000000341 0.000002089 0.000002451 19 1 0.000000738 0.000001141 0.000000824 20 1 -0.000003478 -0.000000230 -0.000002657 21 1 0.000001035 0.000005232 -0.000001105 22 1 -0.000000380 0.000001319 0.000003308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050335 RMS 0.000010753 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 0.000031704 RMS 0.000006255 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=-5.81D-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 0.01957 0.02055 0.02110 0.02138 Eigenvalues --- 0.02816 0.03244 0.03652 0.05035 0.05404 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 0.19164 Eigenvalues --- 0.22034 0.22114 0.24644 0.24836 0.24940 Eigenvalues --- 0.24990 0.25141 0.25366 0.31466 0.33272 Eigenvalues --- 0.33869 0.33951 0.34116 0.34155 0.34247 Eigenvalues --- 0.34256 0.34280 0.34322 0.34398 0.34983 Eigenvalues --- 0.35481 0.37904 0.38149 0.39545 0.49151 Eigenvalues --- 0.49823 0.59224 0.64765 0.99770 1.02645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.57827808D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27771 -0.23301 -0.35461 0.37772 -0.06780 Iteration 1 RMS(Cart)= 0.00057231 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 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 2.06845 0.00000 0.00000 0.00000 0.00000 2.06846 R17 2.07019 0.00000 0.00000 0.00000 0.00001 2.07020 R18 2.06927 0.00000 -0.00001 0.00000 -0.00001 2.06926 R19 2.06803 0.00000 -0.00001 0.00000 -0.00001 2.06802 R20 2.06893 0.00001 0.00001 0.00001 0.00002 2.06895 R21 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 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 -0.00003 -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 1.88857 0.00000 -0.00003 -0.00001 -0.00005 1.88852 A22 1.93166 0.00000 0.00001 0.00002 0.00003 1.93169 A23 1.79497 0.00000 0.00001 0.00001 0.00002 1.79499 A24 1.93532 0.00000 0.00000 0.00000 -0.00001 1.93532 A25 1.95379 0.00000 0.00001 -0.00001 0.00000 1.95378 A26 1.95395 0.00000 0.00001 -0.00001 0.00000 1.95395 A27 1.90413 0.00000 -0.00002 0.00001 -0.00001 1.90412 A28 1.79092 0.00000 0.00001 0.00000 0.00001 1.79093 A29 1.92082 0.00000 0.00004 0.00001 0.00005 1.92088 A30 1.95585 0.00000 -0.00001 -0.00001 -0.00002 1.95582 A31 1.93166 0.00000 0.00000 -0.00002 -0.00002 1.93164 A32 1.95517 0.00000 -0.00001 0.00001 0.00000 1.95517 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 3.01247 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 -1.40987 0.00000 -0.00028 -0.00030 -0.00058 -1.41045 D26 0.71395 0.00000 -0.00029 -0.00030 -0.00060 0.71335 D27 2.80359 0.00000 -0.00027 -0.00029 -0.00057 2.80303 D28 1.20276 0.00000 0.00057 0.00003 0.00060 1.20336 D29 -3.00351 0.00000 0.00055 0.00002 0.00058 -3.00293 D30 -0.91978 0.00000 0.00056 0.00004 0.00060 -0.91917 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002233 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-1.276390D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364243 -1.359938 -0.133300 2 6 0 -0.666137 -0.582881 -0.415790 3 6 0 -0.104634 -1.719519 0.012523 4 6 0 1.274797 -2.114265 -0.300040 5 1 0 3.369043 -1.724229 -0.374979 6 1 0 -0.126695 0.165715 -1.014327 7 1 0 1.366762 -3.139508 -0.686511 8 1 0 -0.669557 -2.445703 0.616462 9 6 0 2.369485 0.013209 0.425776 10 6 0 -2.070424 -0.259697 -0.092152 11 8 0 2.722066 0.382284 1.518830 12 8 0 -2.918119 -0.940729 0.438730 13 8 0 1.935232 0.894380 -0.543039 14 8 0 -2.331286 1.029639 -0.509023 15 6 0 1.878517 2.299951 -0.176056 16 6 0 -3.672818 1.530257 -0.263691 17 1 0 0.953490 2.470130 0.383829 18 1 0 2.753452 2.579474 0.421002 19 1 0 1.867592 2.804968 -1.147591 20 1 0 -3.813413 1.664787 0.813218 21 1 0 -3.673944 2.484251 -0.800878 22 1 0 -4.413892 0.831526 -0.666066 --------------------------------------------------------------------- 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 2.113736 3.277546 2.161024 1.099519 2.471679 8 H 3.308318 2.129710 1.100556 2.174934 4.220636 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 5.329757 2.435094 2.950232 4.416278 6.387832 13 O 2.331070 2.994264 3.361871 3.089849 2.990179 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 C 6.694500 3.678127 4.834178 6.145140 7.758342 17 H 4.114252 3.547317 4.337125 4.646245 4.899320 18 H 3.997213 4.732262 5.178500 4.973682 4.419774 19 H 4.315309 4.293348 5.070160 5.026788 4.833726 20 H 6.943219 4.058056 5.084258 6.435095 8.030249 21 H 7.189099 4.313061 5.574341 6.774010 8.215616 22 H 7.143492 4.013584 5.053516 6.416607 8.196993 6 7 8 9 10 6 H 0.000000 7 H 3.641755 0.000000 8 H 3.126288 2.515094 0.000000 9 C 2.885840 3.490310 3.913871 0.000000 10 C 2.193049 4.523365 2.691317 4.478339 0.000000 11 O 3.818276 4.370743 4.507204 1.206356 5.096603 12 O 3.335812 4.945807 2.711562 5.372981 1.210053 13 O 2.237099 4.076273 4.391529 1.379726 4.192908 14 O 2.421140 5.575738 4.013236 4.899411 1.379934 15 C 3.046069 5.487274 5.444446 2.415045 4.706694 16 C 3.873037 6.883520 5.059892 6.267872 2.408532 17 H 2.903786 5.725772 5.182067 2.836065 4.101532 18 H 4.022643 5.988010 6.083388 2.594836 5.620854 19 H 3.310679 5.983328 6.092500 3.243655 5.100401 20 H 4.379386 7.222510 5.178675 6.411400 2.749790 21 H 4.243129 7.553043 5.944715 6.643325 3.256196 22 H 4.352545 7.013237 5.138595 6.919246 2.648016 11 12 13 14 15 11 O 0.000000 12 O 5.893104 0.000000 13 O 2.265536 5.280769 0.000000 14 O 5.483395 2.263838 4.268797 0.000000 15 C 2.694747 5.821313 1.453796 4.409875 0.000000 16 C 6.737193 2.677450 5.650894 1.452761 5.605125 17 H 2.962295 5.160071 2.075064 3.696207 1.094581 18 H 2.456391 6.675243 2.106752 5.396434 1.095502 19 H 3.702610 6.280899 2.005094 4.603275 1.095007 20 H 6.697402 2.780379 5.956499 2.085290 5.812070 21 H 7.120973 3.719998 5.835840 2.000951 5.590545 22 H 7.476462 2.568813 6.350628 2.097894 6.480030 16 17 18 19 20 16 C 0.000000 17 H 4.765015 0.000000 18 H 6.547260 1.803664 0.000000 19 H 5.753461 1.814648 1.815511 0.000000 20 H 1.094348 4.853484 6.641852 6.117074 0.000000 21 H 1.094840 4.776701 6.543201 5.561627 1.815565 22 H 1.095136 5.709299 7.457068 6.601771 1.800883 21 22 21 H 0.000000 22 H 1.815818 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 1.552433 -3.036853 -0.871358 8 1 0 -0.434282 -2.547508 0.591244 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 -2.803035 -1.228097 0.618378 13 8 0 1.804992 1.024852 -0.637342 14 8 0 -2.445225 0.808302 -0.303582 15 6 0 1.662386 2.410764 -0.222091 16 6 0 -3.801488 1.190353 0.050113 17 1 0 0.769205 2.489456 0.405718 18 1 0 2.552662 2.745232 0.321660 19 1 0 1.541491 2.938821 -1.173711 20 1 0 -3.874879 1.284211 1.137956 21 1 0 -3.917461 2.154971 -0.454602 22 1 0 -4.511172 0.444062 -0.322338 --------------------------------------------------------------------- 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 410.4618506392 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.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) = -0.224978503520 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 0.000006377 0.000001153 0.000003458 2 6 -0.000003573 0.000003488 -0.000006617 3 6 -0.000012451 -0.000010928 0.000009505 4 6 0.000005051 -0.000000085 -0.000004467 5 1 0.000000963 -0.000000392 0.000000069 6 1 0.000002220 0.000002238 0.000000880 7 1 -0.000003255 -0.000000877 -0.000005327 8 1 0.000004558 0.000005135 0.000001990 9 6 0.000003939 -0.000001355 0.000003504 10 6 0.000002767 -0.000014414 0.000005022 11 8 -0.000000891 0.000001343 -0.000001343 12 8 -0.000000085 0.000005254 -0.000002029 13 8 -0.000006812 0.000004709 0.000000601 14 8 -0.000004550 0.000009402 -0.000004047 15 6 0.000002842 -0.000003944 -0.000002338 16 6 0.000003031 -0.000002560 -0.000000514 17 1 -0.000001151 -0.000000768 -0.000001453 18 1 -0.000000107 0.000001075 0.000001455 19 1 0.000001010 0.000001051 0.000000163 20 1 -0.000001449 -0.000000588 -0.000000219 21 1 0.000001120 0.000001011 0.000000314 22 1 0.000000445 0.000000050 0.000001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014414 RMS 0.000004260 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 0.000008860 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 0.03545 0.05033 0.05404 Eigenvalues --- 0.10247 0.10264 0.10860 0.10907 0.15275 Eigenvalues --- 0.15515 0.15851 0.15985 0.16000 0.16003 Eigenvalues --- 0.16025 0.16046 0.16072 0.16156 0.18065 Eigenvalues --- 0.21755 0.22058 0.23531 0.24790 0.24902 Eigenvalues --- 0.24965 0.25155 0.25378 0.30936 0.33298 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 0.38407 0.39487 0.48250 Eigenvalues --- 0.49534 0.59414 0.66988 0.99072 1.02575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.60768277D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.58574 -0.52391 -0.17813 0.20712 -0.09083 Iteration 1 RMS(Cart)= 0.00039595 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 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R17 2.07020 0.00000 0.00000 0.00000 0.00001 2.07020 R18 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R19 2.06802 0.00000 -0.00001 0.00000 -0.00001 2.06801 R20 2.06895 0.00000 0.00001 0.00000 0.00001 2.06896 R21 2.06951 0.00000 0.00000 0.00000 0.00000 2.06950 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 0.00001 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 1.88852 0.00000 -0.00003 -0.00002 -0.00005 1.88847 A22 1.93169 0.00000 0.00002 0.00002 0.00004 1.93173 A23 1.79499 0.00000 0.00001 0.00001 0.00002 1.79502 A24 1.93532 0.00000 0.00000 0.00000 0.00000 1.93532 A25 1.95378 0.00000 0.00000 -0.00001 -0.00001 1.95378 A26 1.95395 0.00000 0.00000 -0.00001 0.00000 1.95394 A27 1.90412 0.00000 -0.00002 0.00002 0.00000 1.90411 A28 1.79093 0.00000 0.00000 0.00000 0.00000 1.79092 A29 1.92088 0.00000 0.00004 -0.00001 0.00003 1.92091 A30 1.95582 0.00000 -0.00001 0.00000 -0.00001 1.95581 A31 1.93164 0.00000 -0.00002 -0.00001 -0.00002 1.93161 A32 1.95517 0.00000 0.00001 0.00001 0.00001 1.95518 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 3.13355 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 -1.41045 0.00000 -0.00039 -0.00028 -0.00067 -1.41112 D26 0.71335 0.00000 -0.00040 -0.00027 -0.00068 0.71267 D27 2.80303 0.00000 -0.00039 -0.00027 -0.00065 2.80238 D28 1.20336 0.00000 0.00058 -0.00023 0.00034 1.20371 D29 -3.00293 0.00000 0.00055 -0.00023 0.00033 -3.00261 D30 -0.91917 0.00000 0.00058 -0.00022 0.00035 -0.91882 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=-6.877953D-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(3,8) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0995 -DE/DX = 0.0 ! ! R10 R(9,11) 1.2064 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3797 -DE/DX = 0.0 ! ! R12 R(10,12) 1.2101 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3799 -DE/DX = 0.0 ! ! R14 R(13,15) 1.4538 -DE/DX = 0.0 ! ! R15 R(14,16) 1.4528 -DE/DX = 0.0 ! ! R16 R(15,17) 1.0946 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0955 -DE/DX = 0.0 ! ! R18 R(15,19) 1.095 -DE/DX = 0.0 ! ! R19 R(16,20) 1.0943 -DE/DX = 0.0 ! ! R20 R(16,21) 1.0948 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0951 -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(2,3,8) 121.3806 -DE/DX = 0.0 ! ! A9 A(4,3,8) 114.9368 -DE/DX = 0.0 ! ! A10 A(1,4,3) 126.0061 -DE/DX = 0.0 ! ! A11 A(1,4,7) 120.1526 -DE/DX = 0.0 ! ! A12 A(3,4,7) 113.8313 -DE/DX = 0.0 ! ! A13 A(1,9,11) 128.7601 -DE/DX = 0.0 ! ! A14 A(1,9,13) 109.0024 -DE/DX = 0.0 ! ! A15 A(11,9,13) 122.1966 -DE/DX = 0.0 ! ! A16 A(2,10,12) 129.7237 -DE/DX = 0.0 ! ! A17 A(2,10,14) 108.5424 -DE/DX = 0.0 ! ! A18 A(12,10,14) 121.7334 -DE/DX = 0.0 ! ! A19 A(9,13,15) 116.9041 -DE/DX = 0.0 ! ! A20 A(10,14,16) 116.4568 -DE/DX = 0.0 ! ! A21 A(13,15,17) 108.2043 -DE/DX = 0.0 ! ! A22 A(13,15,18) 110.6778 -DE/DX = 0.0 ! ! A23 A(13,15,19) 102.8455 -DE/DX = 0.0 ! ! A24 A(17,15,18) 110.8854 -DE/DX = 0.0 ! ! A25 A(17,15,19) 111.9436 -DE/DX = 0.0 ! ! A26 A(18,15,19) 111.9529 -DE/DX = 0.0 ! ! A27 A(14,16,20) 109.0978 -DE/DX = 0.0 ! ! A28 A(14,16,21) 102.6126 -DE/DX = 0.0 ! ! A29 A(14,16,22) 110.0582 -DE/DX = 0.0 ! ! A30 A(20,16,21) 112.0605 -DE/DX = 0.0 ! ! A31 A(20,16,22) 110.6747 -DE/DX = 0.0 ! ! A32 A(21,16,22) 112.0231 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 179.0966 -DE/DX = 0.0 ! ! D2 D(5,1,4,7) 0.3205 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 1.1786 -DE/DX = 0.0 ! ! D4 D(9,1,4,7) -177.5976 -DE/DX = 0.0 ! ! D5 D(4,1,9,11) 105.015 -DE/DX = 0.0 ! ! D6 D(4,1,9,13) -77.3048 -DE/DX = 0.0 ! ! D7 D(5,1,9,11) -73.0734 -DE/DX = 0.0 ! ! D8 D(5,1,9,13) 104.6067 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -1.9304 -DE/DX = 0.0 ! ! D10 D(6,2,3,8) 179.5483 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 178.5345 -DE/DX = 0.0 ! ! D12 D(10,2,3,8) 0.0132 -DE/DX = 0.0 ! ! D13 D(3,2,10,12) -7.7082 -DE/DX = 0.0 ! ! D14 D(3,2,10,14) 172.5355 -DE/DX = 0.0 ! ! D15 D(6,2,10,12) 172.7245 -DE/DX = 0.0 ! ! D16 D(6,2,10,14) -7.0318 -DE/DX = 0.0 ! ! D17 D(2,3,4,1) 51.0326 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -130.1242 -DE/DX = 0.0 ! ! D19 D(8,3,4,1) -130.3596 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) 48.4836 -DE/DX = 0.0 ! ! D21 D(1,9,13,15) -179.7671 -DE/DX = 0.0 ! ! D22 D(11,9,13,15) -1.9047 -DE/DX = 0.0 ! ! D23 D(2,10,14,16) -179.5825 -DE/DX = 0.0 ! ! D24 D(12,10,14,16) 0.6379 -DE/DX = 0.0 ! ! D25 D(9,13,15,17) -80.8128 -DE/DX = 0.0 ! ! D26 D(9,13,15,18) 40.872 -DE/DX = 0.0 ! ! D27 D(9,13,15,19) 160.6016 -DE/DX = 0.0 ! ! D28 D(10,14,16,20) 68.9476 -DE/DX = 0.0 ! ! D29 D(10,14,16,21) -172.0555 -DE/DX = 0.0 ! ! D30 D(10,14,16,22) -52.6647 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364243 -1.359938 -0.133300 2 6 0 -0.666137 -0.582881 -0.415790 3 6 0 -0.104634 -1.719519 0.012523 4 6 0 1.274797 -2.114265 -0.300040 5 1 0 3.369043 -1.724229 -0.374979 6 1 0 -0.126695 0.165715 -1.014327 7 1 0 1.366762 -3.139508 -0.686511 8 1 0 -0.669557 -2.445703 0.616462 9 6 0 2.369485 0.013209 0.425776 10 6 0 -2.070424 -0.259697 -0.092152 11 8 0 2.722066 0.382284 1.518830 12 8 0 -2.918119 -0.940729 0.438730 13 8 0 1.935232 0.894380 -0.543039 14 8 0 -2.331286 1.029639 -0.509023 15 6 0 1.878517 2.299951 -0.176056 16 6 0 -3.672818 1.530257 -0.263691 17 1 0 0.953490 2.470130 0.383829 18 1 0 2.753452 2.579474 0.421002 19 1 0 1.867592 2.804968 -1.147591 20 1 0 -3.813413 1.664787 0.813218 21 1 0 -3.673944 2.484251 -0.800878 22 1 0 -4.413892 0.831526 -0.666066 --------------------------------------------------------------------- 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 2.113736 3.277546 2.161024 1.099519 2.471679 8 H 3.308318 2.129710 1.100556 2.174934 4.220636 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 5.329757 2.435094 2.950232 4.416278 6.387832 13 O 2.331070 2.994264 3.361871 3.089849 2.990179 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 C 6.694500 3.678127 4.834178 6.145140 7.758342 17 H 4.114252 3.547317 4.337125 4.646245 4.899320 18 H 3.997213 4.732262 5.178500 4.973682 4.419774 19 H 4.315309 4.293348 5.070160 5.026788 4.833726 20 H 6.943219 4.058056 5.084258 6.435095 8.030249 21 H 7.189099 4.313061 5.574341 6.774010 8.215616 22 H 7.143492 4.013584 5.053516 6.416607 8.196993 6 7 8 9 10 6 H 0.000000 7 H 3.641755 0.000000 8 H 3.126288 2.515094 0.000000 9 C 2.885840 3.490310 3.913871 0.000000 10 C 2.193049 4.523365 2.691317 4.478339 0.000000 11 O 3.818276 4.370743 4.507204 1.206356 5.096603 12 O 3.335812 4.945807 2.711562 5.372981 1.210053 13 O 2.237099 4.076273 4.391529 1.379726 4.192908 14 O 2.421140 5.575738 4.013236 4.899411 1.379934 15 C 3.046069 5.487274 5.444446 2.415045 4.706694 16 C 3.873037 6.883520 5.059892 6.267872 2.408532 17 H 2.903786 5.725772 5.182067 2.836065 4.101532 18 H 4.022643 5.988010 6.083388 2.594836 5.620854 19 H 3.310679 5.983328 6.092500 3.243655 5.100401 20 H 4.379386 7.222510 5.178675 6.411400 2.749790 21 H 4.243129 7.553043 5.944715 6.643325 3.256196 22 H 4.352545 7.013237 5.138595 6.919246 2.648016 11 12 13 14 15 11 O 0.000000 12 O 5.893104 0.000000 13 O 2.265536 5.280769 0.000000 14 O 5.483395 2.263838 4.268797 0.000000 15 C 2.694747 5.821313 1.453796 4.409875 0.000000 16 C 6.737193 2.677450 5.650894 1.452761 5.605125 17 H 2.962295 5.160071 2.075064 3.696207 1.094581 18 H 2.456391 6.675243 2.106752 5.396434 1.095502 19 H 3.702610 6.280899 2.005094 4.603275 1.095007 20 H 6.697402 2.780379 5.956499 2.085290 5.812070 21 H 7.120973 3.719998 5.835840 2.000951 5.590545 22 H 7.476462 2.568813 6.350628 2.097894 6.480030 16 17 18 19 20 16 C 0.000000 17 H 4.765015 0.000000 18 H 6.547260 1.803664 0.000000 19 H 5.753461 1.814648 1.815511 0.000000 20 H 1.094348 4.853484 6.641852 6.117074 0.000000 21 H 1.094840 4.776701 6.543201 5.561627 1.815565 22 H 1.095136 5.709299 7.457068 6.601771 1.800883 21 22 21 H 0.000000 22 H 1.815818 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 1.552433 -3.036853 -0.871358 8 1 0 -0.434282 -2.547508 0.591244 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 -2.803035 -1.228097 0.618378 13 8 0 1.804992 1.024852 -0.637342 14 8 0 -2.445225 0.808302 -0.303582 15 6 0 1.662386 2.410764 -0.222091 16 6 0 -3.801488 1.190353 0.050113 17 1 0 0.769205 2.489456 0.405718 18 1 0 2.552662 2.745232 0.321660 19 1 0 1.541491 2.938821 -1.173711 20 1 0 -3.874879 1.284211 1.137956 21 1 0 -3.917461 2.154971 -0.454602 22 1 0 -4.511172 0.444062 -0.322338 --------------------------------------------------------------------- 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 0.00288 0.00093 0.02114 -0.01288 0.16584 20 8 H 1S 0.00372 0.02983 0.01844 -0.02904 0.15132 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 -0.00369 0.64421 -0.02502 -0.33667 -0.11924 34 1PX -0.00033 0.19882 -0.00115 -0.09453 0.01235 35 1PY -0.00107 0.22275 -0.00430 -0.00591 -0.02063 36 1PZ 0.00066 -0.15805 0.00232 0.03583 0.00475 37 13 O 1S 0.24067 0.00385 0.75544 -0.00989 -0.15420 38 1PX 0.06480 -0.00042 0.05380 -0.00253 -0.00108 39 1PY -0.01708 0.00003 0.02477 0.00403 -0.11833 40 1PZ 0.14452 0.00087 0.15418 -0.00250 -0.02588 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 C 1S -0.00091 0.10291 -0.00121 0.25178 -0.03289 50 1PX -0.00034 0.05887 0.00158 0.15977 -0.00204 51 1PY 0.00026 -0.05242 -0.00035 -0.06140 0.00103 52 1PZ 0.00006 -0.00178 -0.00036 -0.03510 0.00064 53 17 H 1S 0.03897 0.00098 0.08622 0.00109 -0.04752 54 18 H 1S 0.05234 0.00053 0.08560 0.00024 -0.05254 55 19 H 1S 0.02307 0.00059 0.08215 0.00054 -0.05178 56 20 H 1S -0.00035 0.04556 -0.00064 0.09086 -0.01370 57 21 H 1S -0.00028 0.02464 -0.00054 0.08737 -0.01356 58 22 H 1S -0.00041 0.05129 -0.00081 0.09090 -0.01439 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 -0.07297 0.10649 0.10297 -0.14884 -0.15160 20 8 H 1S 0.10060 0.10221 -0.08310 -0.10537 0.11572 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 -0.18428 0.08146 0.00868 -0.12715 0.18481 34 1PX 0.05376 -0.03501 -0.00286 0.06207 -0.07128 35 1PY -0.01343 -0.02972 0.03720 0.00887 -0.07911 36 1PZ -0.01316 0.02484 -0.01439 -0.02662 0.06134 37 13 O 1S 0.01194 -0.05685 -0.12467 -0.20594 -0.23050 38 1PX -0.05217 -0.08224 -0.06403 0.00425 0.07426 39 1PY 0.15988 0.28400 0.24087 0.02409 -0.10755 40 1PZ -0.01271 -0.03233 -0.03199 0.01893 0.10577 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 C 1S -0.20851 0.37177 -0.38928 0.28807 -0.20731 50 1PX -0.03196 0.01307 0.02296 -0.10238 0.15769 51 1PY 0.00138 0.02121 -0.03357 0.03412 -0.00972 52 1PZ 0.01181 -0.01315 0.00450 0.02525 -0.05442 53 17 H 1S 0.07157 0.16271 0.18297 0.14889 0.11985 54 18 H 1S 0.06557 0.15656 0.17601 0.14413 0.13351 55 19 H 1S 0.07449 0.17757 0.19840 0.14643 0.09365 56 20 H 1S -0.08492 0.15907 -0.17404 0.15006 -0.13282 57 21 H 1S -0.09179 0.17728 -0.19241 0.14867 -0.09851 58 22 H 1S -0.08472 0.15570 -0.17000 0.14856 -0.13803 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 -0.11685 -0.08553 0.18637 -0.01253 -0.21859 20 8 H 1S -0.11131 0.29258 0.10325 0.00215 -0.02002 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 0.21806 -0.18824 -0.07233 0.08804 -0.25623 34 1PX -0.04232 0.09103 0.21702 -0.22321 0.19433 35 1PY -0.16001 0.09036 -0.11928 0.05218 0.20104 36 1PZ 0.07768 -0.05197 -0.03030 0.04800 -0.05668 37 13 O 1S 0.19062 0.14929 -0.10095 -0.03205 0.00409 38 1PX -0.13285 -0.00218 0.21857 0.27504 -0.10853 39 1PY 0.16481 0.21060 -0.07207 -0.15721 -0.21449 40 1PZ -0.19768 -0.21638 0.16312 -0.00043 0.07999 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 0.06729 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 C 1S -0.09173 -0.00831 -0.02849 0.00457 -0.05171 50 1PX 0.16052 -0.00316 0.15989 -0.10704 0.17451 51 1PY 0.05125 -0.04187 0.11971 -0.14674 -0.05958 52 1PZ -0.08060 0.02392 -0.10561 0.08764 0.03171 53 17 H 1S -0.06993 -0.09225 -0.01043 -0.02841 0.11953 54 18 H 1S -0.11246 -0.07848 0.10875 0.16705 0.03787 55 19 H 1S -0.00681 0.03798 -0.05985 -0.00452 -0.02095 56 20 H 1S -0.09383 0.00706 -0.08006 0.05486 -0.01966 57 21 H 1S -0.00713 -0.03354 0.06988 -0.09971 -0.08415 58 22 H 1S -0.10767 0.00762 -0.10831 0.09309 -0.08320 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 -0.01306 0.00709 -0.09727 -0.26620 -0.14317 20 8 H 1S -0.01413 0.12191 0.20503 -0.02762 -0.04959 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 0.20931 -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 0.03442 0.18774 0.19317 0.07552 -0.10855 34 1PX 0.00670 0.01975 -0.20316 -0.01548 0.13273 35 1PY 0.11747 -0.12258 -0.20144 -0.11029 0.14661 36 1PZ 0.29356 0.29290 0.00957 0.01813 -0.10976 37 13 O 1S -0.09182 0.07927 -0.05374 -0.05090 -0.07270 38 1PX -0.01198 -0.02052 -0.23373 0.31336 -0.01838 39 1PY 0.25108 -0.25082 0.01336 0.19904 0.17582 40 1PZ 0.20018 -0.14295 0.26637 -0.02312 0.20985 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 C 1S -0.00332 0.05314 0.04084 0.02806 0.00056 50 1PX 0.08149 -0.07394 -0.24071 -0.14156 0.00289 51 1PY 0.03153 0.24712 -0.02684 0.09413 0.27809 52 1PZ 0.32551 0.20999 -0.08976 -0.06382 -0.08058 53 17 H 1S -0.04663 0.07587 0.15588 -0.26658 0.09562 54 18 H 1S -0.04149 0.03219 -0.07017 0.15739 0.04161 55 19 H 1S -0.13684 0.09970 -0.16576 0.00597 -0.28033 56 20 H 1S 0.20767 0.18388 -0.02616 -0.01421 -0.03732 57 21 H 1S -0.08820 0.11533 0.05167 0.10289 0.20237 58 22 H 1S -0.12304 -0.09631 0.15877 0.04900 -0.11188 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 0.01489 -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 0.14671 -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 0.02748 0.00634 -0.05229 -0.21967 0.09431 20 8 H 1S -0.14292 0.04976 -0.07475 0.23294 0.15433 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 -0.09202 0.01680 0.05594 -0.02368 0.00065 34 1PX 0.09202 0.14187 0.01007 -0.05010 -0.21841 35 1PY 0.22805 0.17441 -0.17697 0.05432 0.17253 36 1PZ 0.02434 0.49453 0.03265 -0.11506 -0.04865 37 13 O 1S 0.02227 0.00194 0.00345 -0.01844 0.11918 38 1PX -0.04571 0.00699 -0.00027 -0.00819 -0.02038 39 1PY -0.10289 -0.00206 0.01104 -0.09663 -0.07075 40 1PZ -0.08062 -0.00301 -0.01288 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0.00000 0.84862 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 0.83475 20 8 H 1S 0.82616 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 1.85246 34 1PX 1.60078 35 1PY 1.58190 36 1PZ 1.47633 37 13 O 1S 1.85081 38 1PX 1.75145 39 1PY 1.29172 40 1PZ 1.54098 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 C 1S 1.10444 50 1PX 0.82514 51 1PY 1.11114 52 1PZ 1.13630 53 17 H 1S 0.85053 54 18 H 1S 0.84483 55 19 H 1S 0.84225 56 20 H 1S 0.85271 57 21 H 1S 0.84371 58 22 H 1S 0.84862 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 C 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 H 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 0.834746 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826159 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 6.511471 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 C 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 H 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 6.434962 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 C 0.000000 0.000000 0.000000 4.177023 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 H 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 C 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 H 0.842248 0.000000 0.000000 0.000000 20 H 0.000000 0.852709 0.000000 0.000000 21 H 0.000000 0.000000 0.843707 0.000000 22 H 0.000000 0.000000 0.000000 0.848622 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 0.165254 8 H 0.173841 9 C 0.635234 10 C 0.630872 11 O -0.491093 12 O -0.511471 13 O -0.434962 14 O -0.430308 15 C -0.183006 16 C -0.177023 17 H 0.149469 18 H 0.155172 19 H 0.157752 20 H 0.147291 21 H 0.156293 22 H 0.151378 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 -0.511471 13 O -0.434962 14 O -0.430308 15 C 0.279387 16 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= 4.104618506392D+02 E-N=-7.365172941198D+02 KE=-3.930878807977D+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=-3.930878807977D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H10O4|LEM215|30-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.3642429739,-1.3599384407,-0.133 3000425|C,-0.6661369629,-0.5828811927,-0.4157903999|C,-0.1046338146,-1 .7195191877,0.0125230451|C,1.274796613,-2.1142648492,-0.3000397965|H,3 .3690426656,-1.7242287921,-0.3749785521|H,-0.1266951766,0.1657149963,- 1.0143274383|H,1.3667621582,-3.1395083197,-0.6865108242|H,-0.669556727 6,-2.4457032145,0.6164623537|C,2.3694849821,0.0132087019,0.4257764203| C,-2.0704240447,-0.2596965809,-0.0921522757|O,2.722066145,0.3822839282 ,1.5188298287|O,-2.9181192439,-0.9407289504,0.4387301593|O,1.935232445 2,0.8943802681,-0.5430393967|O,-2.3312857934,1.0296393341,-0.509023075 6|C,1.8785169771,2.2999507845,-0.1760562268|C,-3.6728177593,1.53025732 78,-0.2636911124|H,0.9534896759,2.4701300739,0.3838294554|H,2.75345237 74,2.5794743762,0.4210023165|H,1.86759234,2.80496762,-1.1475906578|H,- 3.81341271,1.6647873043,0.8132177126|H,-3.6739439026,2.4842506886,-0.8 008778959|H,-4.4138922176,0.8315261238,-0.6660655975||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.2249785|RMSD=5.491e-009|RMSF=4.260e-006|Dipol e=0.1339258,0.2279003,-0.9002028|PG=C01 [X(C8H10O4)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 18:58:52 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3642429739,-1.3599384407,-0.1333000425 C,0,-0.6661369629,-0.5828811927,-0.4157903999 C,0,-0.1046338146,-1.7195191877,0.0125230451 C,0,1.274796613,-2.1142648492,-0.3000397965 H,0,3.3690426656,-1.7242287921,-0.3749785521 H,0,-0.1266951766,0.1657149963,-1.0143274383 H,0,1.3667621582,-3.1395083197,-0.6865108242 H,0,-0.6695567276,-2.4457032145,0.6164623537 C,0,2.3694849821,0.0132087019,0.4257764203 C,0,-2.0704240447,-0.2596965809,-0.0921522757 O,0,2.722066145,0.3822839282,1.5188298287 O,0,-2.9181192439,-0.9407289504,0.4387301593 O,0,1.9352324452,0.8943802681,-0.5430393967 O,0,-2.3312857934,1.0296393341,-0.5090230756 C,0,1.8785169771,2.2999507845,-0.1760562268 C,0,-3.6728177593,1.5302573278,-0.2636911124 H,0,0.9534896759,2.4701300739,0.3838294554 H,0,2.7534523774,2.5794743762,0.4210023165 H,0,1.86759234,2.80496762,-1.1475906578 H,0,-3.81341271,1.6647873043,0.8132177126 H,0,-3.6739439026,2.4842506886,-0.8008778959 H,0,-4.4138922176,0.8315261238,-0.6660655975 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(3,8) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0995 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2064 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.3797 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.2101 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3799 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.4538 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.4528 calculate D2E/DX2 analytically ! ! R16 R(15,17) 1.0946 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.095 calculate D2E/DX2 analytically ! ! R19 R(16,20) 1.0943 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.0948 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.0951 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(2,3,8) 121.3806 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 114.9368 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 126.0061 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 120.1526 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 113.8313 calculate D2E/DX2 analytically ! ! A13 A(1,9,11) 128.7601 calculate D2E/DX2 analytically ! ! A14 A(1,9,13) 109.0024 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 122.1966 calculate D2E/DX2 analytically ! ! A16 A(2,10,12) 129.7237 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 108.5424 calculate D2E/DX2 analytically ! ! A18 A(12,10,14) 121.7334 calculate D2E/DX2 analytically ! ! A19 A(9,13,15) 116.9041 calculate D2E/DX2 analytically ! ! A20 A(10,14,16) 116.4568 calculate D2E/DX2 analytically ! ! A21 A(13,15,17) 108.2043 calculate D2E/DX2 analytically ! ! A22 A(13,15,18) 110.6778 calculate D2E/DX2 analytically ! ! A23 A(13,15,19) 102.8455 calculate D2E/DX2 analytically ! ! A24 A(17,15,18) 110.8854 calculate D2E/DX2 analytically ! ! A25 A(17,15,19) 111.9436 calculate D2E/DX2 analytically ! ! A26 A(18,15,19) 111.9529 calculate D2E/DX2 analytically ! ! A27 A(14,16,20) 109.0978 calculate D2E/DX2 analytically ! ! A28 A(14,16,21) 102.6126 calculate D2E/DX2 analytically ! ! A29 A(14,16,22) 110.0582 calculate D2E/DX2 analytically ! ! A30 A(20,16,21) 112.0605 calculate D2E/DX2 analytically ! ! A31 A(20,16,22) 110.6747 calculate D2E/DX2 analytically ! ! A32 A(21,16,22) 112.0231 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 179.0966 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,7) 0.3205 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 1.1786 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,7) -177.5976 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,11) 105.015 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,13) -77.3048 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,11) -73.0734 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,13) 104.6067 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) -1.9304 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,8) 179.5483 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) 178.5345 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,8) 0.0132 calculate D2E/DX2 analytically ! ! D13 D(3,2,10,12) -7.7082 calculate D2E/DX2 analytically ! ! D14 D(3,2,10,14) 172.5355 calculate D2E/DX2 analytically ! ! D15 D(6,2,10,12) 172.7245 calculate D2E/DX2 analytically ! ! D16 D(6,2,10,14) -7.0318 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,1) 51.0326 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) -130.1242 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,1) -130.3596 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,7) 48.4836 calculate D2E/DX2 analytically ! ! D21 D(1,9,13,15) -179.7671 calculate D2E/DX2 analytically ! ! D22 D(11,9,13,15) -1.9047 calculate D2E/DX2 analytically ! ! D23 D(2,10,14,16) -179.5825 calculate D2E/DX2 analytically ! ! D24 D(12,10,14,16) 0.6379 calculate D2E/DX2 analytically ! ! D25 D(9,13,15,17) -80.8128 calculate D2E/DX2 analytically ! ! D26 D(9,13,15,18) 40.872 calculate D2E/DX2 analytically ! ! D27 D(9,13,15,19) 160.6016 calculate D2E/DX2 analytically ! ! D28 D(10,14,16,20) 68.9476 calculate D2E/DX2 analytically ! ! D29 D(10,14,16,21) -172.0555 calculate D2E/DX2 analytically ! ! D30 D(10,14,16,22) -52.6647 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 2.364243 -1.359938 -0.133300 2 6 0 -0.666137 -0.582881 -0.415790 3 6 0 -0.104634 -1.719519 0.012523 4 6 0 1.274797 -2.114265 -0.300040 5 1 0 3.369043 -1.724229 -0.374979 6 1 0 -0.126695 0.165715 -1.014327 7 1 0 1.366762 -3.139508 -0.686511 8 1 0 -0.669557 -2.445703 0.616462 9 6 0 2.369485 0.013209 0.425776 10 6 0 -2.070424 -0.259697 -0.092152 11 8 0 2.722066 0.382284 1.518830 12 8 0 -2.918119 -0.940729 0.438730 13 8 0 1.935232 0.894380 -0.543039 14 8 0 -2.331286 1.029639 -0.509023 15 6 0 1.878517 2.299951 -0.176056 16 6 0 -3.672818 1.530257 -0.263691 17 1 0 0.953490 2.470130 0.383829 18 1 0 2.753452 2.579474 0.421002 19 1 0 1.867592 2.804968 -1.147591 20 1 0 -3.813413 1.664787 0.813218 21 1 0 -3.673944 2.484251 -0.800878 22 1 0 -4.413892 0.831526 -0.666066 --------------------------------------------------------------------- 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 2.113736 3.277546 2.161024 1.099519 2.471679 8 H 3.308318 2.129710 1.100556 2.174934 4.220636 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 5.329757 2.435094 2.950232 4.416278 6.387832 13 O 2.331070 2.994264 3.361871 3.089849 2.990179 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 C 6.694500 3.678127 4.834178 6.145140 7.758342 17 H 4.114252 3.547317 4.337125 4.646245 4.899320 18 H 3.997213 4.732262 5.178500 4.973682 4.419774 19 H 4.315309 4.293348 5.070160 5.026788 4.833726 20 H 6.943219 4.058056 5.084258 6.435095 8.030249 21 H 7.189099 4.313061 5.574341 6.774010 8.215616 22 H 7.143492 4.013584 5.053516 6.416607 8.196993 6 7 8 9 10 6 H 0.000000 7 H 3.641755 0.000000 8 H 3.126288 2.515094 0.000000 9 C 2.885840 3.490310 3.913871 0.000000 10 C 2.193049 4.523365 2.691317 4.478339 0.000000 11 O 3.818276 4.370743 4.507204 1.206356 5.096603 12 O 3.335812 4.945807 2.711562 5.372981 1.210053 13 O 2.237099 4.076273 4.391529 1.379726 4.192908 14 O 2.421140 5.575738 4.013236 4.899411 1.379934 15 C 3.046069 5.487274 5.444446 2.415045 4.706694 16 C 3.873037 6.883520 5.059892 6.267872 2.408532 17 H 2.903786 5.725772 5.182067 2.836065 4.101532 18 H 4.022643 5.988010 6.083388 2.594836 5.620854 19 H 3.310679 5.983328 6.092500 3.243655 5.100401 20 H 4.379386 7.222510 5.178675 6.411400 2.749790 21 H 4.243129 7.553043 5.944715 6.643325 3.256196 22 H 4.352545 7.013237 5.138595 6.919246 2.648016 11 12 13 14 15 11 O 0.000000 12 O 5.893104 0.000000 13 O 2.265536 5.280769 0.000000 14 O 5.483395 2.263838 4.268797 0.000000 15 C 2.694747 5.821313 1.453796 4.409875 0.000000 16 C 6.737193 2.677450 5.650894 1.452761 5.605125 17 H 2.962295 5.160071 2.075064 3.696207 1.094581 18 H 2.456391 6.675243 2.106752 5.396434 1.095502 19 H 3.702610 6.280899 2.005094 4.603275 1.095007 20 H 6.697402 2.780379 5.956499 2.085290 5.812070 21 H 7.120973 3.719998 5.835840 2.000951 5.590545 22 H 7.476462 2.568813 6.350628 2.097894 6.480030 16 17 18 19 20 16 C 0.000000 17 H 4.765015 0.000000 18 H 6.547260 1.803664 0.000000 19 H 5.753461 1.814648 1.815511 0.000000 20 H 1.094348 4.853484 6.641852 6.117074 0.000000 21 H 1.094840 4.776701 6.543201 5.561627 1.815565 22 H 1.095136 5.709299 7.457068 6.601771 1.800883 21 22 21 H 0.000000 22 H 1.815818 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 1.552433 -3.036853 -0.871358 8 1 0 -0.434282 -2.547508 0.591244 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 -2.803035 -1.228097 0.618378 13 8 0 1.804992 1.024852 -0.637342 14 8 0 -2.445225 0.808302 -0.303582 15 6 0 1.662386 2.410764 -0.222091 16 6 0 -3.801488 1.190353 0.050113 17 1 0 0.769205 2.489456 0.405718 18 1 0 2.552662 2.745232 0.321660 19 1 0 1.541491 2.938821 -1.173711 20 1 0 -3.874879 1.284211 1.137956 21 1 0 -3.917461 2.154971 -0.454602 22 1 0 -4.511172 0.444062 -0.322338 --------------------------------------------------------------------- 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 4.613441720787 -2.261451474656 -0.626156114795 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 -1.235796419983 -1.254631487180 -0.714392104733 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 0.049078036813 -3.328916455710 -0.050247055596 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 2.658129799870 -3.842307448062 -0.843806788001 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 6.523631722352 -2.779207838736 -1.235267882923 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 -0.416576607306 0.268513616622 -1.867046341892 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 2.933672377412 -5.738820723653 -1.646628604752 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 -0.820674227205 -4.814092794126 1.117289275976 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 4.491275540592 0.296467519349 0.510408924304 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 -3.879224224125 -0.880380520383 0.098919438491 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 5.245868313874 0.991134769414 2.546331977189 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 -5.296967774658 -2.320767714794 1.168565423778 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 3.410939642077 1.936689940947 -1.204401921683 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 -4.620805573146 1.527469212374 -0.573687395497 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 3.141455005166 4.555684044681 -0.419691003320 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 C16 Shell 16 SP 6 bf 49 - 52 -7.183771929970 2.249441743192 0.094700274687 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 H17 Shell 17 S 6 bf 53 - 53 1.453587361282 4.704390890378 0.766695174614 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 54 - 54 4.823831701413 5.187736278532 0.607849909471 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 H19 Shell 19 S 6 bf 55 - 55 2.912994945141 5.553567092638 -2.217992097248 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 H20 Shell 20 S 6 bf 56 - 56 -7.322460331786 2.426807431653 2.150425600276 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 -7.402928797406 4.072305215660 -0.859072489436 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 -8.524880183972 0.839155640122 -0.609130640609 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 410.4618506392 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: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\product_opt_pm6_lem215.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) = -0.224978503522 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 0.00288 0.00093 0.02114 -0.01288 0.16584 20 8 H 1S 0.00372 0.02983 0.01844 -0.02904 0.15132 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 -0.00369 0.64421 -0.02502 -0.33667 -0.11924 34 1PX -0.00033 0.19882 -0.00115 -0.09453 0.01235 35 1PY -0.00107 0.22275 -0.00430 -0.00591 -0.02063 36 1PZ 0.00066 -0.15805 0.00232 0.03583 0.00475 37 13 O 1S 0.24067 0.00385 0.75544 -0.00989 -0.15420 38 1PX 0.06480 -0.00042 0.05380 -0.00253 -0.00108 39 1PY -0.01708 0.00003 0.02477 0.00403 -0.11833 40 1PZ 0.14452 0.00087 0.15418 -0.00250 -0.02588 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 C 1S -0.00091 0.10291 -0.00121 0.25178 -0.03289 50 1PX -0.00034 0.05887 0.00158 0.15977 -0.00204 51 1PY 0.00026 -0.05242 -0.00035 -0.06140 0.00103 52 1PZ 0.00006 -0.00178 -0.00036 -0.03510 0.00064 53 17 H 1S 0.03897 0.00098 0.08622 0.00109 -0.04752 54 18 H 1S 0.05234 0.00053 0.08560 0.00024 -0.05254 55 19 H 1S 0.02307 0.00059 0.08215 0.00054 -0.05178 56 20 H 1S -0.00035 0.04556 -0.00064 0.09086 -0.01370 57 21 H 1S -0.00028 0.02464 -0.00054 0.08737 -0.01356 58 22 H 1S -0.00041 0.05129 -0.00081 0.09090 -0.01439 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 -0.07297 0.10649 0.10297 -0.14884 -0.15160 20 8 H 1S 0.10060 0.10221 -0.08310 -0.10537 0.11572 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 -0.18428 0.08146 0.00868 -0.12715 0.18481 34 1PX 0.05376 -0.03501 -0.00286 0.06207 -0.07128 35 1PY -0.01343 -0.02972 0.03720 0.00887 -0.07911 36 1PZ -0.01316 0.02484 -0.01439 -0.02662 0.06134 37 13 O 1S 0.01194 -0.05685 -0.12467 -0.20594 -0.23050 38 1PX -0.05217 -0.08224 -0.06403 0.00425 0.07426 39 1PY 0.15988 0.28400 0.24087 0.02409 -0.10755 40 1PZ -0.01271 -0.03233 -0.03199 0.01893 0.10577 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 C 1S -0.20851 0.37177 -0.38928 0.28807 -0.20731 50 1PX -0.03196 0.01307 0.02296 -0.10238 0.15769 51 1PY 0.00138 0.02121 -0.03357 0.03412 -0.00972 52 1PZ 0.01181 -0.01315 0.00450 0.02525 -0.05442 53 17 H 1S 0.07157 0.16271 0.18297 0.14889 0.11985 54 18 H 1S 0.06557 0.15656 0.17601 0.14413 0.13351 55 19 H 1S 0.07449 0.17757 0.19840 0.14643 0.09365 56 20 H 1S -0.08492 0.15907 -0.17404 0.15006 -0.13282 57 21 H 1S -0.09179 0.17728 -0.19241 0.14867 -0.09851 58 22 H 1S -0.08472 0.15570 -0.17000 0.14856 -0.13803 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 -0.11685 -0.08553 0.18637 -0.01253 -0.21859 20 8 H 1S -0.11131 0.29258 0.10325 0.00215 -0.02002 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 0.21806 -0.18824 -0.07233 0.08804 -0.25623 34 1PX -0.04232 0.09103 0.21702 -0.22321 0.19433 35 1PY -0.16001 0.09036 -0.11928 0.05218 0.20104 36 1PZ 0.07768 -0.05197 -0.03030 0.04800 -0.05668 37 13 O 1S 0.19062 0.14929 -0.10095 -0.03205 0.00409 38 1PX -0.13285 -0.00218 0.21857 0.27504 -0.10853 39 1PY 0.16481 0.21060 -0.07207 -0.15721 -0.21449 40 1PZ -0.19768 -0.21638 0.16312 -0.00043 0.07999 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 0.06729 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 C 1S -0.09173 -0.00831 -0.02849 0.00457 -0.05171 50 1PX 0.16052 -0.00316 0.15989 -0.10704 0.17451 51 1PY 0.05125 -0.04187 0.11971 -0.14674 -0.05958 52 1PZ -0.08060 0.02392 -0.10561 0.08764 0.03171 53 17 H 1S -0.06993 -0.09225 -0.01043 -0.02841 0.11953 54 18 H 1S -0.11246 -0.07848 0.10875 0.16705 0.03787 55 19 H 1S -0.00681 0.03798 -0.05985 -0.00452 -0.02095 56 20 H 1S -0.09383 0.00706 -0.08006 0.05486 -0.01966 57 21 H 1S -0.00713 -0.03354 0.06988 -0.09971 -0.08415 58 22 H 1S -0.10767 0.00762 -0.10831 0.09309 -0.08320 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 0.10553 -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 -0.01306 0.00709 -0.09727 -0.26620 -0.14317 20 8 H 1S -0.01413 0.12191 0.20503 -0.02762 -0.04959 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 0.03442 0.18774 0.19317 0.07552 -0.10855 34 1PX 0.00670 0.01975 -0.20316 -0.01548 0.13273 35 1PY 0.11747 -0.12258 -0.20144 -0.11029 0.14661 36 1PZ 0.29356 0.29290 0.00957 0.01813 -0.10976 37 13 O 1S -0.09182 0.07927 -0.05374 -0.05090 -0.07270 38 1PX -0.01198 -0.02052 -0.23373 0.31336 -0.01838 39 1PY 0.25108 -0.25082 0.01336 0.19904 0.17582 40 1PZ 0.20018 -0.14295 0.26637 -0.02312 0.20985 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 C 1S -0.00332 0.05314 0.04084 0.02806 0.00056 50 1PX 0.08149 -0.07394 -0.24071 -0.14156 0.00289 51 1PY 0.03153 0.24712 -0.02684 0.09413 0.27809 52 1PZ 0.32551 0.20999 -0.08976 -0.06382 -0.08058 53 17 H 1S -0.04663 0.07587 0.15588 -0.26658 0.09562 54 18 H 1S -0.04149 0.03219 -0.07017 0.15739 0.04161 55 19 H 1S -0.13684 0.09970 -0.16576 0.00597 -0.28033 56 20 H 1S 0.20767 0.18388 -0.02616 -0.01421 -0.03732 57 21 H 1S -0.08820 0.11533 0.05167 0.10289 0.20237 58 22 H 1S -0.12304 -0.09631 0.15877 0.04900 -0.11188 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 0.01489 -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 0.14671 -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 0.12691 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 0.02748 0.00634 -0.05229 -0.21967 0.09431 20 8 H 1S -0.14292 0.04976 -0.07475 0.23294 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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 C 1S 0.00000 0.00000 0.00000 1.10444 50 1PX 0.00000 0.00000 0.00000 0.00000 0.82514 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 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 1PY 1.11114 52 1PZ 0.00000 1.13630 53 17 H 1S 0.00000 0.00000 0.85053 54 18 H 1S 0.00000 0.00000 0.00000 0.84483 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.84225 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 0.85271 57 21 H 1S 0.00000 0.84371 58 22 H 1S 0.00000 0.00000 0.84862 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 0.83475 20 8 H 1S 0.82616 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 1.85246 34 1PX 1.60078 35 1PY 1.58190 36 1PZ 1.47633 37 13 O 1S 1.85081 38 1PX 1.75145 39 1PY 1.29172 40 1PZ 1.54098 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 C 1S 1.10444 50 1PX 0.82514 51 1PY 1.11114 52 1PZ 1.13630 53 17 H 1S 0.85053 54 18 H 1S 0.84483 55 19 H 1S 0.84225 56 20 H 1S 0.85271 57 21 H 1S 0.84371 58 22 H 1S 0.84862 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 C 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 H 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 0.834746 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826159 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 6.511471 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 C 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 H 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 6.434962 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 C 0.000000 0.000000 0.000000 4.177023 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 H 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 C 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 H 0.842248 0.000000 0.000000 0.000000 20 H 0.000000 0.852709 0.000000 0.000000 21 H 0.000000 0.000000 0.843707 0.000000 22 H 0.000000 0.000000 0.000000 0.848622 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 0.165254 8 H 0.173841 9 C 0.635234 10 C 0.630872 11 O -0.491093 12 O -0.511471 13 O -0.434962 14 O -0.430308 15 C -0.183006 16 C -0.177023 17 H 0.149469 18 H 0.155172 19 H 0.157752 20 H 0.147291 21 H 0.156293 22 H 0.151378 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 -0.511471 13 O -0.434962 14 O -0.430308 15 C 0.279387 16 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 0.189598 8 H 0.181927 9 C 1.388496 10 C 1.612240 11 O -0.805347 12 O -0.840239 13 O -0.781744 14 O -0.856016 15 C -0.117338 16 C -0.100654 17 H 0.131860 18 H 0.158087 19 H 0.154699 20 H 0.138014 21 H 0.154219 22 H 0.149210 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 -0.840239 13 O -0.781744 14 O -0.856016 15 C 0.327308 16 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= 4.104618506392D+02 E-N=-7.365172941190D+02 KE=-3.930878807921D+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=-3.930878807921D+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 24.9692 35.2513 Diagonal vibrational polarizability: 111.9184992 33.7341084 101.7878218 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 24.9691 35.2513 Red. masses -- 3.4999 1.1579 5.8517 Frc consts -- 0.0010 0.0004 0.0043 IR Inten -- 1.7287 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 0.05 -0.03 0.09 -0.02 0.00 0.00 0.01 -0.04 0.15 8 1 -0.01 -0.04 -0.02 0.00 0.01 0.02 0.01 0.04 0.11 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 -0.06 -0.08 -0.19 0.01 0.02 0.04 -0.08 -0.03 -0.20 13 8 0.04 -0.01 -0.08 -0.01 0.00 0.01 -0.21 -0.08 0.09 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 6 0.09 0.05 0.15 -0.03 -0.03 -0.05 0.08 0.09 0.04 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 1 0.18 -0.02 -0.18 -0.06 -0.01 0.02 -0.56 -0.13 0.08 20 1 -0.03 -0.33 0.18 -0.24 -0.56 -0.02 0.10 0.15 0.03 21 1 0.24 0.25 0.48 0.16 0.23 0.40 0.09 0.08 -0.01 22 1 0.06 0.26 -0.20 -0.03 0.22 -0.56 0.05 0.10 0.08 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 0.00 0.00 0.01 -0.08 0.02 0.06 -0.01 0.02 -0.01 8 1 -0.02 -0.01 -0.03 -0.07 0.03 -0.01 -0.04 0.15 -0.05 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 -0.02 -0.03 -0.04 -0.08 -0.09 -0.13 0.12 0.03 0.05 13 8 0.03 0.01 -0.01 0.06 0.01 0.02 0.00 -0.10 0.04 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 6 -0.03 -0.02 0.01 -0.15 -0.09 0.00 -0.05 -0.03 0.23 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 1 -0.46 -0.07 0.00 0.60 0.07 -0.07 0.01 -0.15 -0.14 20 1 -0.02 0.01 0.01 -0.18 -0.03 -0.01 0.20 -0.17 0.26 21 1 -0.05 -0.04 -0.02 -0.22 -0.14 -0.06 -0.15 0.03 0.38 22 1 -0.01 -0.04 0.04 -0.08 -0.18 0.03 -0.13 0.02 0.30 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 -0.01 0.00 -0.05 -0.12 0.00 0.12 0.05 0.10 -0.14 8 1 -0.11 -0.04 -0.29 0.15 0.32 0.50 -0.03 -0.23 -0.32 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 0.08 0.02 -0.04 0.00 0.00 -0.06 -0.15 -0.03 0.05 13 8 0.05 -0.10 -0.04 0.17 0.02 -0.08 0.24 0.02 -0.06 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 6 -0.12 -0.10 -0.08 -0.05 -0.03 0.05 0.04 0.14 0.02 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 1 -0.24 -0.15 -0.07 -0.22 0.03 0.15 -0.23 -0.04 0.01 20 1 -0.26 -0.03 -0.09 -0.01 -0.05 0.05 0.13 0.13 0.03 21 1 -0.22 -0.15 -0.16 -0.10 -0.02 0.07 0.19 0.18 0.06 22 1 0.05 -0.24 -0.11 -0.04 -0.04 0.06 -0.13 0.29 0.04 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 0.05 -0.18 0.36 -0.08 0.11 -0.19 0.09 0.02 -0.09 8 1 -0.27 -0.17 -0.29 0.11 0.04 0.09 0.03 -0.19 -0.01 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 0.07 0.02 -0.05 -0.02 -0.02 -0.09 -0.16 0.24 -0.03 13 8 0.02 0.08 -0.07 -0.13 -0.08 0.09 0.07 0.04 0.05 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 6 0.01 -0.04 0.11 0.03 0.03 0.09 -0.01 -0.22 0.08 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 1 0.00 0.16 0.20 0.04 -0.16 -0.23 -0.12 -0.06 -0.15 20 1 0.19 -0.14 0.13 0.23 -0.06 0.11 0.05 -0.32 0.10 21 1 -0.07 0.00 0.21 0.03 0.09 0.20 -0.30 -0.23 0.14 22 1 -0.04 -0.02 0.16 -0.10 0.13 0.14 0.14 -0.39 0.11 13 14 15 A A A Frequencies -- 284.0144 342.9703 412.6591 Red. masses -- 5.0055 4.0328 4.6643 Frc consts -- 0.2379 0.2795 0.4680 IR Inten -- 21.6383 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 0.07 0.05 -0.16 -0.28 0.20 -0.60 0.19 -0.02 -0.07 8 1 0.25 -0.01 0.04 -0.01 0.05 0.28 0.09 -0.27 0.02 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 -0.20 0.14 -0.01 0.09 -0.05 -0.04 0.15 -0.01 -0.04 13 8 -0.10 -0.11 -0.08 0.08 -0.05 -0.03 0.02 -0.04 0.02 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 6 -0.03 -0.06 0.04 0.07 -0.06 0.00 -0.22 0.19 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 1 0.22 0.08 0.28 0.01 -0.01 0.10 0.02 -0.04 0.01 20 1 0.02 -0.11 0.05 0.11 -0.09 0.01 -0.24 0.24 0.00 21 1 -0.12 -0.06 0.08 0.00 -0.05 0.04 -0.08 0.19 -0.03 22 1 0.00 -0.11 0.07 0.09 -0.08 0.01 -0.26 0.25 -0.02 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 -0.02 -0.03 -0.31 -0.12 0.35 -0.26 -0.24 -0.13 -0.04 8 1 0.28 0.10 0.31 -0.03 -0.28 -0.07 -0.09 0.03 0.03 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 0.00 0.00 -0.05 0.12 -0.06 0.01 0.00 -0.01 0.01 13 8 0.02 0.10 -0.02 -0.09 0.00 -0.05 0.03 0.06 0.24 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 6 -0.05 0.04 0.01 0.03 -0.02 0.00 0.01 -0.01 0.00 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 1 -0.06 0.08 -0.04 0.02 0.08 0.04 -0.04 -0.17 -0.21 20 1 -0.03 0.04 0.01 0.04 -0.07 0.00 0.01 -0.01 0.00 21 1 -0.01 0.05 0.01 -0.12 -0.02 0.04 0.00 -0.01 0.00 22 1 -0.08 0.07 0.01 0.09 -0.09 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 0.17 -0.10 0.35 -0.06 0.16 -0.19 0.23 -0.34 0.36 8 1 0.05 0.06 0.10 -0.17 0.01 0.04 0.23 0.22 0.33 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 -0.01 -0.11 -0.11 -0.08 0.18 -0.07 0.01 -0.02 0.04 13 8 -0.02 -0.02 0.01 -0.06 -0.01 -0.04 -0.06 -0.02 -0.03 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 6 0.03 -0.02 0.00 -0.05 0.02 0.01 0.00 0.01 0.00 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 1 0.01 -0.01 0.01 0.02 0.08 0.05 0.02 0.10 0.07 20 1 0.10 -0.08 0.01 -0.14 0.19 -0.01 0.02 -0.03 0.00 21 1 -0.10 0.00 0.07 0.42 0.01 -0.15 -0.10 0.01 0.03 22 1 0.05 -0.05 0.01 -0.24 0.22 0.00 0.04 -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 26.8546 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 0.13 -0.14 0.58 -0.10 -0.23 0.49 0.20 0.07 0.03 8 1 0.11 -0.02 0.11 0.06 0.08 0.21 0.22 0.26 0.50 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 0.02 0.03 -0.01 0.02 0.03 -0.01 0.01 0.01 0.01 13 8 0.05 -0.02 0.08 -0.05 0.00 -0.14 0.01 0.00 0.04 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 6 0.00 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.02 0.00 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 1 0.01 -0.21 -0.09 -0.02 0.51 0.22 0.00 -0.16 -0.08 20 1 -0.01 0.03 0.00 0.00 0.03 -0.01 0.02 0.01 0.00 21 1 0.09 -0.01 -0.03 0.17 -0.03 -0.05 0.07 -0.01 -0.02 22 1 -0.03 0.03 0.00 -0.04 0.04 0.00 -0.02 0.02 0.01 25 26 27 A A A Frequencies -- 962.3501 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 0.10 -0.16 0.42 0.11 -0.08 0.34 -0.05 0.13 -0.36 8 1 0.19 -0.04 0.01 0.11 0.18 0.37 0.15 0.31 0.54 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 0.05 0.04 -0.04 -0.06 -0.06 0.04 0.01 0.01 -0.01 13 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 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 6 0.05 -0.05 0.01 -0.10 0.09 0.00 0.03 -0.02 0.00 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 1 0.00 -0.07 -0.04 0.00 0.03 0.01 0.01 0.01 0.01 20 1 -0.04 0.06 -0.01 0.01 -0.09 0.02 -0.01 0.02 -0.01 21 1 0.28 -0.05 -0.09 -0.47 0.08 0.14 0.12 -0.02 -0.04 22 1 -0.06 0.06 -0.02 0.11 -0.11 0.01 -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 11.0803 7.1399 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 0.05 -0.07 0.05 -0.14 0.10 -0.09 0.02 -0.02 0.01 8 1 -0.19 0.04 0.00 0.35 -0.08 -0.03 -0.06 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 -0.01 -0.01 0.01 0.03 0.03 -0.02 0.00 0.00 0.00 13 8 0.03 0.07 -0.03 0.04 -0.02 -0.03 -0.01 0.01 0.01 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 6 0.04 -0.02 -0.01 -0.09 0.02 -0.01 -0.04 -0.05 -0.12 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 1 0.26 -0.32 -0.16 0.17 -0.03 -0.04 -0.03 0.00 0.00 20 1 0.01 0.00 -0.01 0.15 -0.03 0.01 0.71 -0.14 -0.01 21 1 0.04 -0.01 -0.01 -0.07 0.06 0.08 -0.01 0.13 0.24 22 1 0.01 0.00 0.00 -0.14 0.05 0.08 -0.47 0.21 0.32 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 75.2060 105.1376 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 -0.58 -0.13 0.05 0.11 0.05 -0.01 0.16 0.00 -0.01 8 1 0.09 0.00 0.02 0.08 -0.04 -0.01 -0.24 0.11 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 0.03 0.04 -0.03 -0.01 -0.02 0.01 -0.01 -0.02 0.01 13 8 -0.07 0.24 0.01 0.02 0.13 0.11 0.02 -0.04 0.02 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 6 -0.15 0.06 0.04 0.04 -0.03 0.00 -0.21 -0.05 0.10 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 1 -0.06 -0.29 -0.09 0.03 0.62 0.28 0.02 0.13 0.05 20 1 -0.07 0.01 0.03 0.00 0.03 -0.01 -0.19 0.27 0.03 21 1 -0.09 0.02 0.01 0.07 -0.01 -0.01 0.57 -0.07 -0.17 22 1 0.00 -0.03 -0.01 -0.03 0.03 0.00 -0.36 0.24 -0.04 34 35 36 A A A Frequencies -- 1130.8946 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 -0.06 0.03 0.02 0.70 0.14 -0.10 -0.41 -0.06 0.03 8 1 0.18 -0.06 0.00 -0.10 0.04 -0.03 0.38 -0.18 -0.04 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 -0.05 -0.06 0.04 0.01 0.00 0.00 -0.02 -0.02 0.01 13 8 -0.04 0.04 -0.05 -0.05 0.08 -0.07 0.01 -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 6 0.04 -0.12 0.02 -0.04 0.04 0.00 -0.02 0.02 0.00 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 1 -0.04 -0.22 -0.09 -0.07 -0.07 -0.01 0.02 -0.01 -0.01 20 1 -0.10 0.25 -0.02 0.05 -0.14 0.02 0.03 -0.11 0.02 21 1 0.48 -0.07 -0.11 -0.05 0.00 -0.01 0.02 -0.01 -0.03 22 1 -0.30 0.26 -0.02 0.12 -0.13 0.02 0.07 -0.08 0.03 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 38.3351 28.5495 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 -0.17 -0.02 0.04 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.24 -0.15 -0.02 0.01 0.00 0.00 0.02 -0.02 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.04 0.06 -0.05 0.00 0.00 0.00 -0.01 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 6 0.01 -0.02 0.00 -0.02 -0.02 -0.05 0.01 0.01 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 1 -0.21 0.09 0.10 0.26 0.05 0.00 0.63 0.16 0.02 20 1 0.00 0.14 -0.01 -0.17 0.36 -0.07 0.08 -0.12 0.03 21 1 -0.04 0.03 0.07 0.26 0.32 0.55 -0.11 -0.12 -0.21 22 1 -0.02 0.05 -0.06 0.20 -0.35 0.25 -0.08 0.14 -0.12 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 -- 10.6172 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 0.06 0.01 -0.01 0.03 0.00 -0.01 0.41 0.06 -0.09 8 1 0.10 -0.06 -0.01 -0.07 0.05 0.00 0.69 -0.50 -0.06 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.01 -0.02 0.02 -0.02 0.03 0.01 -0.01 0.01 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 6 -0.01 -0.04 0.02 -0.01 -0.03 0.02 -0.01 0.00 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 1 0.13 -0.15 -0.12 -0.17 0.16 0.13 -0.02 -0.01 0.00 20 1 0.27 0.45 -0.01 0.23 0.37 -0.01 -0.07 -0.04 0.00 21 1 -0.23 0.01 0.14 -0.17 0.02 0.13 0.02 -0.01 -0.02 22 1 0.09 0.14 -0.47 0.09 0.09 -0.38 -0.05 0.02 0.07 43 44 45 A A A Frequencies -- 1292.3552 1332.6723 1335.4784 Red. masses -- 1.6768 1.2610 1.2455 Frc consts -- 1.6500 1.3195 1.3088 IR Inten -- 202.9766 26.8926 39.4555 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 0.27 0.05 -0.07 0.23 0.07 -0.03 -0.16 -0.04 0.03 8 1 -0.20 0.17 -0.03 -0.03 0.04 -0.01 0.02 -0.03 0.01 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 0.00 -0.01 0.00 0.01 0.01 -0.01 13 8 0.00 0.01 0.00 -0.02 0.05 -0.01 -0.01 0.03 -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 6 0.03 0.00 -0.01 -0.03 0.01 0.01 0.06 -0.02 -0.01 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 1 0.03 -0.02 -0.02 0.04 -0.38 -0.25 0.03 -0.27 -0.18 20 1 -0.25 0.02 -0.03 0.24 -0.08 0.03 -0.42 0.14 -0.06 21 1 -0.16 0.01 0.05 0.23 0.00 -0.10 -0.41 0.01 0.18 22 1 -0.20 0.14 0.14 0.19 -0.15 -0.09 -0.33 0.26 0.15 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 -0.50 -0.16 0.08 -0.18 0.03 0.08 0.02 0.20 0.07 8 1 0.02 -0.06 0.01 -0.22 -0.07 0.16 -0.04 0.16 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 8 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 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 6 -0.04 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 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 1 0.02 -0.15 -0.11 0.00 0.01 0.00 0.00 0.05 0.02 20 1 0.27 -0.10 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.29 0.00 -0.13 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.21 -0.17 -0.09 -0.01 0.01 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 -- 442.6833 382.0941 66.3135 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 0.01 0.01 0.04 0.09 0.08 0.00 0.00 0.00 8 1 0.02 -0.02 0.00 -0.04 0.09 -0.02 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 -0.31 -0.31 0.23 0.05 0.05 -0.04 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 0.00 -0.03 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 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 -0.01 -0.01 0.01 -0.09 -0.04 -0.04 -0.04 0.06 20 1 -0.02 0.05 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.05 21 1 -0.11 0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.05 -0.03 0.01 -0.01 0.00 0.04 0.04 0.02 52 53 54 A A A Frequencies -- 2673.5128 2687.3991 2690.2701 Red. masses -- 1.0907 1.0917 1.0919 Frc consts -- 4.5932 4.6453 4.6561 IR Inten -- 57.9538 62.4811 65.3537 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 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 6 0.03 0.04 0.07 0.00 0.00 0.00 0.02 0.07 -0.05 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 1 0.00 -0.01 0.01 -0.09 0.39 -0.64 0.00 -0.02 0.03 20 1 0.07 -0.04 -0.66 0.00 0.00 0.01 -0.03 0.08 0.49 21 1 0.02 -0.01 0.05 0.01 -0.03 0.02 0.11 -0.67 0.34 22 1 -0.50 -0.50 -0.23 -0.02 -0.02 -0.01 -0.27 -0.25 -0.17 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 -- 14.6282 49.2019 260.8829 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 -0.01 0.09 0.04 -0.09 0.63 0.26 -0.06 0.46 0.19 8 1 -0.23 -0.41 0.32 -0.20 -0.36 0.28 0.26 0.46 -0.36 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.01 -0.01 20 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.02 0.01 0.01 0.00 0.00 0.00 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 -0.47 -0.20 0.00 -0.03 -0.01 0.00 -0.01 -0.01 8 1 -0.06 -0.10 0.08 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 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 1 0.00 -0.01 0.02 -0.07 0.32 -0.55 -0.01 0.03 -0.05 20 1 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.04 0.05 0.55 21 1 0.00 -0.01 0.01 0.01 -0.05 0.02 -0.08 0.56 -0.29 22 1 0.01 0.01 0.00 0.03 0.03 0.02 -0.34 -0.36 -0.18 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1276.163773404.539174281.87909 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 35.92 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 0.550451D-51 -51.259281 -118.028856 Total V=0 0.570839D+21 20.756514 47.793639 Vib (Bot) 0.408999D-65 -65.388277 -150.562073 Vib (Bot) 1 0.921963D+01 0.964713 2.221335 Vib (Bot) 2 0.829423D+01 0.918776 2.115560 Vib (Bot) 3 0.587142D+01 0.768743 1.770097 Vib (Bot) 4 0.526296D+01 0.721230 1.660693 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 -0.308557 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) 0.424148D+07 6.627517 15.260423 Vib (V=0) 1 0.973318D+01 0.988255 2.275540 Vib (V=0) 2 0.880928D+01 0.944941 2.175806 Vib (V=0) 3 0.639267D+01 0.805683 1.855153 Vib (V=0) 4 0.578665D+01 0.762428 1.755554 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 0.000006377 0.000001155 0.000003458 2 6 -0.000003570 0.000003488 -0.000006617 3 6 -0.000012451 -0.000010928 0.000009504 4 6 0.000005051 -0.000000086 -0.000004466 5 1 0.000000963 -0.000000391 0.000000069 6 1 0.000002220 0.000002238 0.000000880 7 1 -0.000003255 -0.000000877 -0.000005327 8 1 0.000004558 0.000005135 0.000001990 9 6 0.000003941 -0.000001357 0.000003504 10 6 0.000002764 -0.000014414 0.000005022 11 8 -0.000000891 0.000001343 -0.000001344 12 8 -0.000000085 0.000005254 -0.000002029 13 8 -0.000006812 0.000004710 0.000000602 14 8 -0.000004549 0.000009401 -0.000004047 15 6 0.000002842 -0.000003944 -0.000002338 16 6 0.000003030 -0.000002560 -0.000000515 17 1 -0.000001152 -0.000000767 -0.000001453 18 1 -0.000000107 0.000001075 0.000001455 19 1 0.000001010 0.000001051 0.000000163 20 1 -0.000001449 -0.000000588 -0.000000219 21 1 0.000001120 0.000001011 0.000000314 22 1 0.000000445 0.000000050 0.000001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014414 RMS 0.000004260 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 0.000008858 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)= 0.00470253 RMS(Int)= 0.00002098 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 2.06846 0.00000 0.00000 0.00001 0.00001 2.06847 R17 2.07020 0.00000 0.00000 0.00009 0.00009 2.07029 R18 2.06926 0.00000 0.00000 -0.00002 -0.00002 2.06925 R19 2.06802 0.00000 0.00000 0.00002 0.00002 2.06804 R20 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R21 2.06951 0.00000 0.00000 -0.00005 -0.00005 2.06946 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 1.88852 0.00000 0.00000 -0.00083 -0.00083 1.88769 A22 1.93169 0.00000 0.00000 0.00053 0.00053 1.93222 A23 1.79499 0.00000 0.00000 0.00037 0.00037 1.79536 A24 1.93532 0.00000 0.00000 0.00009 0.00009 1.93540 A25 1.95378 0.00000 0.00000 -0.00002 -0.00002 1.95376 A26 1.95395 0.00000 0.00000 -0.00013 -0.00013 1.95382 A27 1.90412 0.00000 0.00000 0.00046 0.00046 1.90457 A28 1.79093 0.00000 0.00000 -0.00009 -0.00009 1.79084 A29 1.92088 0.00000 0.00000 -0.00037 -0.00037 1.92051 A30 1.95582 0.00000 0.00000 0.00002 0.00002 1.95584 A31 1.93164 0.00000 0.00000 -0.00005 -0.00005 1.93158 A32 1.95517 0.00000 0.00000 0.00004 0.00004 1.95521 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 -1.41045 0.00000 0.00000 -0.01110 -0.01110 -1.42155 D26 0.71335 0.00000 0.00000 -0.01120 -0.01120 0.70215 D27 2.80303 0.00000 0.00000 -0.01089 -0.01089 2.79214 D28 1.20336 0.00000 0.00000 -0.00681 -0.00681 1.19656 D29 -3.00293 0.00000 0.00000 -0.00663 -0.00663 -3.00956 D30 -0.91917 0.00000 0.00000 -0.00680 -0.00680 -0.92597 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.020095 0.001800 NO RMS Displacement 0.004703 0.001200 NO Predicted change in Energy=-5.975325D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H10O4|LEM215|30-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,2.3642429739,-1.3599384407,-0.1333000425|C,-0 .6661369629,-0.5828811927,-0.4157903999|C,-0.1046338146,-1.7195191877, 0.0125230451|C,1.274796613,-2.1142648492,-0.3000397965|H,3.3690426656, -1.7242287921,-0.3749785521|H,-0.1266951766,0.1657149963,-1.0143274383 |H,1.3667621582,-3.1395083197,-0.6865108242|H,-0.6695567276,-2.4457032 145,0.6164623537|C,2.3694849821,0.0132087019,0.4257764203|C,-2.0704240 447,-0.2596965809,-0.0921522757|O,2.722066145,0.3822839282,1.518829828 7|O,-2.9181192439,-0.9407289504,0.4387301593|O,1.9352324452,0.89438026 81,-0.5430393967|O,-2.3312857934,1.0296393341,-0.5090230756|C,1.878516 9771,2.2999507845,-0.1760562268|C,-3.6728177593,1.5302573278,-0.263691 1124|H,0.9534896759,2.4701300739,0.3838294554|H,2.7534523774,2.5794743 762,0.4210023165|H,1.86759234,2.80496762,-1.1475906578|H,-3.81341271,1 .6647873043,0.8132177126|H,-3.6739439026,2.4842506886,-0.8008778959|H, -4.4138922176,0.8315261238,-0.6660655975||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-0.2249785|RMSD=8.610e-010|RMSF=4.260e-006|ZeroPoint=0.15656 73|Thermal=0.1708037|Dipole=0.1339257,0.2279003,-0.9002028|DipoleDeriv =-0.65066,0.1295303,-0.0011651,-0.2722602,-0.477613,-0.033824,-0.13726 2,0.0161889,-0.4512207,-0.9880776,0.21042,-0.0863037,0.3385066,-0.5835 565,0.0605521,0.0080972,0.0479565,-0.4000358,0.0830408,-0.0745758,0.03 73024,-0.2749495,-0.0350895,0.0169269,0.0982704,-0.0111557,-0.048349,0 .224467,0.0107893,0.0081343,0.0679574,-0.2453656,-0.0500094,0.0343496, -0.0193044,-0.075292,0.3920362,-0.1006482,-0.0414044,-0.1218329,0.1325 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OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 18:58:56 2018.