Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5116. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening prod uct.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 -2.2291 0.60222 -1.17498 H -3.2991 0.60222 -1.17498 C -1.55383 0.60222 0. H -2.08699 0.60222 0.9277 C -0.01383 0.60222 0. H 0.51934 0.60222 0.9277 C 0.66842 0.60222 -1.17094 H 0.14077 0.60222 -2.1018 C -1.46174 0.60222 -2.51018 C 2.20839 0.60222 -1.16179 O -2.08879 0.60222 -3.60123 O -1.10669 1.84205 -3.12797 O 2.84835 0.60222 -2.24532 O 2.91356 0.60222 0.08225 C 4.32163 0.60069 -0.1672 H 4.8488 0.5998 0.76392 H 4.58384 -0.27309 -0.72636 H 4.58584 1.47421 -0.72582 C -1.57053 2.92759 -2.3209 H -0.73796 3.5267 -2.01627 H -2.25291 3.52667 -2.8869 H -2.06778 2.54166 -1.45563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,9) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.3552 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.54 estimate D2E/DX2 ! ! R10 R(9,11) 1.2584 estimate D2E/DX2 ! ! R11 R(9,12) 1.43 estimate D2E/DX2 ! ! R12 R(10,13) 1.2584 estimate D2E/DX2 ! ! R13 R(10,14) 1.43 estimate D2E/DX2 ! ! R14 R(12,19) 1.43 estimate D2E/DX2 ! ! R15 R(14,15) 1.43 estimate D2E/DX2 ! ! R16 R(15,16) 1.07 estimate D2E/DX2 ! ! R17 R(15,17) 1.07 estimate D2E/DX2 ! ! R18 R(15,18) 1.07 estimate D2E/DX2 ! ! R19 R(19,20) 1.07 estimate D2E/DX2 ! ! R20 R(19,21) 1.07 estimate D2E/DX2 ! ! R21 R(19,22) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,9) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(3,5,6) 119.8865 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.2269 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(5,7,8) 120.2269 estimate D2E/DX2 ! ! A11 A(5,7,10) 119.8865 estimate D2E/DX2 ! ! A12 A(8,7,10) 119.8865 estimate D2E/DX2 ! ! A13 A(1,9,11) 120.2269 estimate D2E/DX2 ! ! A14 A(1,9,12) 119.8865 estimate D2E/DX2 ! ! A15 A(11,9,12) 75.4722 estimate D2E/DX2 ! ! A16 A(7,10,13) 120.2269 estimate D2E/DX2 ! ! A17 A(7,10,14) 119.8865 estimate D2E/DX2 ! ! A18 A(13,10,14) 119.8865 estimate D2E/DX2 ! ! A19 A(9,12,19) 109.5 estimate D2E/DX2 ! ! A20 A(10,14,15) 109.5 estimate D2E/DX2 ! ! A21 A(14,15,16) 109.4712 estimate D2E/DX2 ! ! A22 A(14,15,17) 109.4712 estimate D2E/DX2 ! ! A23 A(14,15,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,15,17) 109.4713 estimate D2E/DX2 ! ! A25 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A26 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! A27 A(12,19,20) 109.4712 estimate D2E/DX2 ! ! A28 A(12,19,21) 109.4712 estimate D2E/DX2 ! ! A29 A(12,19,22) 109.4712 estimate D2E/DX2 ! ! A30 A(20,19,21) 109.4713 estimate D2E/DX2 ! ! A31 A(20,19,22) 109.4712 estimate D2E/DX2 ! ! A32 A(21,19,22) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,9,11) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,9,12) 90.0 estimate D2E/DX2 ! ! D7 D(3,1,9,11) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,9,12) -90.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 180.0 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 180.0 estimate D2E/DX2 ! ! D13 D(3,5,7,8) 0.0 estimate D2E/DX2 ! ! D14 D(3,5,7,10) 180.0 estimate D2E/DX2 ! ! D15 D(6,5,7,8) 180.0 estimate D2E/DX2 ! ! D16 D(6,5,7,10) 0.0 estimate D2E/DX2 ! ! D17 D(5,7,10,13) 180.0 estimate D2E/DX2 ! ! D18 D(5,7,10,14) 0.0 estimate D2E/DX2 ! ! D19 D(8,7,10,13) 0.0 estimate D2E/DX2 ! ! D20 D(8,7,10,14) 180.0 estimate D2E/DX2 ! ! D21 D(1,9,12,19) 0.0 estimate D2E/DX2 ! ! D22 D(11,9,12,19) 116.8011 estimate D2E/DX2 ! ! D23 D(7,10,14,15) 179.9349 estimate D2E/DX2 ! ! D24 D(13,10,14,15) -0.0651 estimate D2E/DX2 ! ! D25 D(9,12,19,20) 120.0013 estimate D2E/DX2 ! ! D26 D(9,12,19,21) -119.9987 estimate D2E/DX2 ! ! D27 D(9,12,19,22) 0.0013 estimate D2E/DX2 ! ! D28 D(10,14,15,16) -179.9494 estimate D2E/DX2 ! ! D29 D(10,14,15,17) -59.9493 estimate D2E/DX2 ! ! D30 D(10,14,15,18) 60.0506 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 -2.229102 0.602222 -1.174977 2 1 0 -3.299102 0.602222 -1.174977 3 6 0 -1.553828 0.602222 0.000000 4 1 0 -2.086992 0.602222 0.927705 5 6 0 -0.013828 0.602222 0.000000 6 1 0 0.519336 0.602222 0.927705 7 6 0 0.668416 0.602222 -1.170944 8 1 0 0.140773 0.602222 -2.101801 9 6 0 -1.461745 0.602222 -2.510179 10 6 0 2.208388 0.602222 -1.161795 11 8 0 -2.088785 0.602222 -3.601229 12 8 0 -1.106695 1.842052 -3.127966 13 8 0 2.848349 0.602222 -2.245317 14 8 0 2.913555 0.602222 0.082247 15 6 0 4.321629 0.600690 -0.167203 16 1 0 4.848803 0.599799 0.763919 17 1 0 4.583841 -0.273088 -0.726360 18 1 0 4.585838 1.474214 -0.725818 19 6 0 -1.570529 2.927591 -2.320895 20 1 0 -0.737957 3.526698 -2.016271 21 1 0 -2.252908 3.526673 -2.886898 22 1 0 -2.067785 2.541658 -1.455625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 2.507591 3.489068 1.540000 2.271265 0.000000 6 H 3.460518 4.359099 2.271265 2.606328 1.070000 7 C 2.897521 3.967520 2.511867 3.463611 1.355200 8 H 2.544663 3.562547 2.699859 3.760431 2.107479 9 C 1.540000 2.271265 2.511867 3.494278 2.897837 10 C 4.437510 5.507506 3.937517 4.776641 2.507591 11 O 2.430306 2.711377 3.640746 4.528934 4.156236 12 O 2.571214 3.187161 3.394301 4.352772 3.537755 13 O 5.189040 6.239935 4.941721 5.867338 3.637789 14 O 5.294104 6.338590 4.468140 5.071516 2.928538 15 C 6.627797 7.687078 5.877836 6.501481 4.338681 16 H 7.338669 8.375421 6.448043 6.937729 4.922272 17 H 6.883576 7.944068 6.242175 6.928355 4.736277 18 H 6.885167 7.945715 6.243611 6.929730 4.737521 19 C 2.674731 3.115836 3.285449 4.028335 3.635549 20 H 3.388783 3.977411 3.644661 4.363421 3.625227 21 H 3.388754 3.546492 4.168370 4.809484 4.679752 22 H 1.966266 2.314373 2.478792 3.072791 3.177892 6 7 8 9 10 6 H 0.000000 7 C 2.103938 0.000000 8 H 3.053066 1.070000 0.000000 9 C 3.967836 2.516174 1.653734 0.000000 10 C 2.686802 1.540000 2.271265 3.909990 0.000000 11 O 5.226236 3.675383 2.686860 1.258400 4.941310 12 O 4.541984 2.918583 2.036264 1.430000 4.048800 13 O 3.936035 2.430306 2.711377 4.318224 1.258400 14 O 2.539111 2.571214 3.529644 5.085659 1.430000 15 C 3.956799 3.788598 4.606759 6.239949 2.335595 16 H 4.332565 4.606446 5.511615 7.109341 3.268053 17 H 4.474628 4.036629 4.732743 6.363748 2.568763 18 H 4.475595 4.037908 4.734163 6.365341 2.569574 19 C 4.508689 3.426748 2.895496 2.335595 4.585964 20 H 4.335936 3.353360 3.054839 3.052929 4.238354 21 H 5.548779 4.475605 3.859857 3.052912 5.606386 22 H 4.016823 3.365895 3.009433 2.289275 4.704615 11 12 13 14 15 11 O 0.000000 12 O 1.650957 0.000000 13 O 5.119941 4.237761 0.000000 14 O 6.212198 5.291980 2.328477 0.000000 15 C 7.272273 6.306647 2.547374 1.430000 0.000000 16 H 8.196625 7.222044 3.613492 2.051796 1.070000 17 H 7.318127 6.528685 2.466846 2.051796 1.070000 18 H 7.319765 6.189552 2.467410 2.051796 1.070000 19 C 2.704660 1.430000 4.993950 5.593697 6.691067 20 H 3.590179 2.051796 4.633208 5.127366 6.130252 21 H 3.014899 2.051796 5.914969 6.637814 7.693027 22 H 2.892313 2.051796 5.343538 5.562393 6.800882 16 17 18 19 20 16 H 0.000000 17 H 1.747303 0.000000 18 H 1.747303 1.747303 0.000000 19 C 7.492831 7.117805 6.523605 0.000000 20 H 6.892611 6.665116 5.849851 1.070000 0.000000 21 H 8.504667 8.114631 7.459980 1.070000 1.747303 22 H 7.519068 7.259390 6.778108 1.070000 1.747303 21 22 21 H 0.000000 22 H 1.747303 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 2.236018 1.198331 -0.399613 2 1 0 3.239478 1.565686 -0.454551 3 6 0 1.226308 2.039167 -0.067879 4 1 0 1.429106 3.069144 0.139292 5 6 0 -0.217925 1.510451 0.011191 6 1 0 -1.015143 2.174335 0.273112 7 6 0 -0.482605 0.207231 -0.249822 8 1 0 0.310445 -0.461425 -0.512256 9 6 0 1.944140 -0.284066 -0.697784 10 6 0 -1.929743 -0.313123 -0.168440 11 8 0 2.881728 -1.064842 -1.005823 12 8 0 1.974823 -1.243531 0.362115 13 8 0 -2.182777 -1.522016 -0.409523 14 8 0 -2.989613 0.580501 0.182289 15 6 0 -4.230412 -0.130314 0.190039 16 1 0 -5.023226 0.538942 0.451655 17 1 0 -4.413980 -0.538007 -0.782066 18 1 0 -4.182459 -0.923745 0.906327 19 6 0 2.296358 -0.587014 1.591139 20 1 0 1.498054 -0.726947 2.289729 21 1 0 3.197715 -1.001648 1.991806 22 1 0 2.433895 0.458794 1.411500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7969845 0.4890514 0.4334959 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.225460910939 2.264517563330 -0.755158310124 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 H2 Shell 2 S 6 bf 5 - 5 6.121725822875 2.958717326391 -0.858976554490 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 C3 Shell 3 SP 6 bf 6 - 9 2.317385562979 3.853467677136 -0.128272315659 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 H4 Shell 4 S 6 bf 10 - 10 2.700618549841 5.799842492202 0.263224456450 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 C5 Shell 5 SP 6 bf 11 - 14 -0.411818142050 2.854339046189 0.021148335112 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 H6 Shell 6 S 6 bf 15 - 15 -1.918341625171 4.108896760465 0.516107022146 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 C7 Shell 7 SP 6 bf 16 - 19 -0.911991048204 0.391609418520 -0.472095855257 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 H8 Shell 8 S 6 bf 20 - 20 0.586655448698 -0.871967127096 -0.968024456148 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 3.673891942121 -0.536806928690 -1.318620952634 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 -3.646685974418 -0.591716513728 -0.318306379075 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 5.445676174810 -2.012260612747 -1.900729375026 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 3.731874651458 -2.349933096759 0.684297432260 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 -4.124851488024 -2.876194228805 -0.773885661441 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 -5.649549983137 1.096988582256 0.344476702592 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 -7.994319801544 -0.246257671712 0.359121688628 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -9.492520984481 1.018452095183 0.853504746601 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -8.341214243326 -1.016686698677 -1.477890987126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -7.903701557344 -1.745624394190 1.712709480404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 4.339488361887 -1.109295562296 3.006816452783 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 2.830911696691 -1.373731433589 4.326961261240 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 6.042806176491 -1.892840893529 3.763967187946 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 4.599395004608 0.866994548788 2.667349073257 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 415.9382118693 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) = 0.274702776514E-01 A.U. after 21 cycles NFock= 20 Conv=0.71D-08 -V/T= 1.0007 ********************************************************************** 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 -- -1.20773 -1.16002 -1.11573 -1.10726 -1.07245 Alpha occ. eigenvalues -- -1.01407 -0.94607 -0.91790 -0.88724 -0.82307 Alpha occ. eigenvalues -- -0.75719 -0.74139 -0.68150 -0.65638 -0.62320 Alpha occ. eigenvalues -- -0.61496 -0.61306 -0.59766 -0.59326 -0.56072 Alpha occ. eigenvalues -- -0.54226 -0.52486 -0.51801 -0.50973 -0.49388 Alpha occ. eigenvalues -- -0.48559 -0.47157 -0.45506 -0.43275 -0.42090 Alpha occ. eigenvalues -- -0.40791 -0.40188 -0.31597 Alpha virt. eigenvalues -- -0.06541 -0.04640 -0.00545 0.02401 0.03098 Alpha virt. eigenvalues -- 0.07552 0.07734 0.08924 0.10506 0.11389 Alpha virt. eigenvalues -- 0.11991 0.13352 0.14116 0.15950 0.16820 Alpha virt. eigenvalues -- 0.17268 0.17643 0.18049 0.18921 0.19052 Alpha virt. eigenvalues -- 0.19618 0.19862 0.20376 0.21293 0.22968 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20773 -1.16002 -1.11573 -1.10726 -1.07245 1 1 C 1S 0.14175 -0.00410 -0.03120 -0.31299 -0.23312 2 1PX -0.00474 -0.00056 0.01409 0.11969 0.07358 3 1PY -0.08993 -0.00001 -0.00418 -0.04935 -0.03278 4 1PZ 0.00614 -0.00027 -0.00544 -0.05322 0.01451 5 2 H 1S 0.05394 -0.00207 -0.00871 -0.09871 -0.08096 6 3 C 1S 0.05312 -0.00430 -0.03273 -0.36643 -0.27769 7 1PX 0.01278 -0.00156 -0.00373 -0.01287 0.00650 8 1PY -0.03762 -0.00079 0.01266 0.10533 0.06621 9 1PZ -0.00205 -0.00008 0.00242 0.01612 0.02444 10 4 H 1S 0.01176 -0.00196 -0.00981 -0.12316 -0.09759 11 5 C 1S 0.04481 0.01833 -0.02524 -0.33496 -0.28927 12 1PX 0.01491 -0.01640 -0.00976 -0.06629 -0.03761 13 1PY -0.02113 -0.01742 0.01816 0.07022 0.05341 14 1PZ -0.00434 -0.00176 0.00517 0.02206 0.02129 15 6 H 1S 0.01044 0.01199 -0.00074 -0.11093 -0.10376 16 7 C 1S 0.06583 0.08363 -0.09397 -0.27840 -0.23392 17 1PX 0.02746 -0.06909 0.01590 -0.05950 -0.01951 18 1PY -0.00292 -0.03161 0.04717 -0.09585 -0.08872 19 1PZ -0.00124 0.00221 0.00833 -0.01700 -0.01192 20 8 H 1S 0.08106 0.02869 -0.05606 -0.13869 -0.08499 21 9 C 1S 0.46011 -0.00622 0.00231 -0.01179 -0.14591 22 1PX 0.18110 -0.00962 0.03340 0.16394 -0.07912 23 1PY -0.19861 0.00407 -0.02559 -0.18121 -0.05659 24 1PZ 0.08036 0.00051 -0.01769 -0.13901 0.15907 25 10 C 1S 0.01918 0.44514 -0.16203 -0.04196 -0.07087 26 1PX 0.01216 -0.16576 -0.12130 -0.05200 -0.05608 27 1PY -0.00220 -0.13873 0.32907 -0.09533 -0.04914 28 1PZ -0.00183 -0.00901 0.09203 -0.01504 -0.00267 29 11 O 1S 0.50829 -0.01583 0.06872 0.41230 -0.30571 30 1PX -0.22063 0.00430 -0.01479 -0.09108 0.06929 31 1PY 0.16245 -0.00449 0.01226 0.05928 -0.08430 32 1PZ 0.12384 -0.00250 0.00362 0.00715 0.02507 33 12 O 1S 0.46151 -0.00482 -0.02431 -0.24117 0.57088 34 1PX 0.04992 -0.00346 0.00892 0.02714 0.01533 35 1PY 0.18069 -0.00185 -0.00905 -0.08575 0.08787 36 1PZ -0.12459 0.00214 -0.01682 -0.13537 0.16473 37 13 O 1S 0.01110 0.49321 -0.54699 0.11736 0.03490 38 1PX 0.00498 0.01664 -0.08889 -0.00286 -0.01333 39 1PY 0.00750 0.26263 -0.18547 0.02466 -0.00602 40 1PZ 0.00111 0.05752 -0.02993 0.00586 0.00071 41 14 O 1S -0.00230 0.51278 0.60144 -0.06832 0.00286 42 1PX 0.00352 -0.01304 -0.06743 -0.02978 -0.04539 43 1PY -0.00059 -0.20947 -0.10275 0.00389 -0.00604 44 1PZ -0.00056 -0.04625 -0.01431 0.00492 0.00505 45 15 C 1S -0.00171 0.25076 0.23277 0.00353 0.03947 46 1PX -0.00039 0.14735 0.12462 -0.00875 0.00511 47 1PY -0.00079 0.02836 0.07476 -0.00614 0.00430 48 1PZ -0.00011 -0.01379 -0.00003 -0.00022 0.00033 49 16 H 1S -0.00076 0.07466 0.08511 0.00219 0.01685 50 17 H 1S -0.00042 0.10902 0.08002 0.00353 0.01614 51 18 H 1S -0.00040 0.10894 0.08001 0.00351 0.01619 52 19 C 1S 0.14397 -0.00138 -0.02387 -0.22407 0.27971 53 1PX -0.01365 -0.00070 0.00507 0.03225 -0.03966 54 1PY -0.00446 -0.00004 0.00044 0.00409 -0.08123 55 1PZ -0.11652 0.00141 0.00720 0.07245 -0.12740 56 20 H 1S 0.04083 0.00020 -0.01073 -0.09196 0.10636 57 21 H 1S 0.04567 -0.00066 -0.00769 -0.07732 0.10440 58 22 H 1S 0.08940 -0.00112 -0.01362 -0.13099 0.08236 6 7 8 9 10 O O O O O Eigenvalues -- -1.01407 -0.94607 -0.91790 -0.88724 -0.82307 1 1 C 1S -0.41664 -0.15027 -0.10034 -0.21823 0.10312 2 1PX 0.03475 -0.03934 0.05523 -0.08449 0.03558 3 1PY -0.06885 -0.00719 -0.05437 0.22892 0.23083 4 1PZ -0.02881 -0.00865 0.01094 0.05938 0.03650 5 2 H 1S -0.18512 -0.08880 -0.02674 -0.10385 0.10552 6 3 C 1S -0.28386 0.00528 -0.13005 0.36248 0.14488 7 1PX -0.19100 -0.11588 -0.06156 -0.14729 0.19721 8 1PY 0.03760 0.00116 -0.00209 0.12239 0.08519 9 1PZ 0.03030 0.00993 0.02440 0.04512 -0.01427 10 4 H 1S -0.12609 -0.00630 -0.06414 0.22333 0.13183 11 5 C 1S 0.27918 0.19938 0.09945 0.29927 -0.20360 12 1PX -0.14699 0.01347 -0.06236 0.08150 -0.03485 13 1PY -0.15347 -0.03595 -0.05313 0.18837 0.00244 14 1PZ -0.01599 -0.01209 0.00214 0.03097 0.00303 15 6 H 1S 0.13352 0.06810 0.05097 0.17470 -0.07853 16 7 C 1S 0.43173 0.12289 0.11464 -0.21155 0.06854 17 1PX -0.07176 0.10611 -0.02665 0.00968 -0.25928 18 1PY 0.08107 0.07015 0.05262 0.16462 -0.13745 19 1PZ 0.02749 -0.00015 0.01931 0.03658 0.00273 20 8 H 1S 0.14222 0.08031 -0.00681 -0.19480 -0.05580 21 9 C 1S -0.08233 -0.00563 -0.09390 -0.32721 -0.22868 22 1PX -0.05473 -0.06194 0.10363 0.07945 0.06253 23 1PY -0.14869 -0.07599 0.05012 -0.18916 -0.06739 24 1PZ 0.00591 0.02262 -0.10512 -0.04389 -0.02701 25 10 C 1S 0.22806 -0.18507 0.01527 -0.11350 0.38704 26 1PX 0.12987 0.07933 0.06163 -0.11486 0.10076 27 1PY 0.16128 -0.11452 0.00284 -0.04757 0.13233 28 1PZ 0.01863 -0.03739 -0.00715 0.00517 0.01552 29 11 O 1S 0.00637 -0.04543 0.25412 0.27303 0.16868 30 1PX -0.01873 -0.02698 0.06552 0.05993 0.07835 31 1PY -0.04989 -0.03689 0.04480 -0.09470 -0.06900 32 1PZ 0.00502 0.01274 -0.06141 -0.02390 -0.02648 33 12 O 1S 0.14038 0.11682 -0.33029 0.17392 0.14821 34 1PX -0.02611 -0.03741 0.07874 0.05460 0.03215 35 1PY -0.02042 -0.01636 0.01887 -0.10835 -0.10346 36 1PZ -0.04219 -0.08984 0.26676 0.09864 0.07859 37 13 O 1S -0.14616 0.03538 -0.02917 0.14385 -0.32582 38 1PX 0.03952 -0.00986 0.00793 -0.04060 0.04616 39 1PY 0.02492 -0.04922 0.00066 -0.02894 0.17074 40 1PZ 0.00019 -0.01001 -0.00063 -0.00097 0.03238 41 14 O 1S 0.04676 -0.27139 -0.10604 0.06966 -0.24839 42 1PX 0.18279 -0.32533 -0.05829 0.00529 0.19554 43 1PY 0.00940 -0.00824 -0.00811 0.02298 -0.13600 44 1PZ -0.02311 0.04281 0.00636 0.00460 -0.05840 45 15 C 1S -0.18857 0.55436 0.16417 -0.10820 0.17322 46 1PX 0.00179 -0.10253 -0.04576 0.03662 -0.11806 47 1PY -0.01067 -0.01655 -0.01742 0.01817 -0.13234 48 1PZ -0.00271 0.01024 0.00235 -0.00084 -0.01425 49 16 H 1S -0.08829 0.28719 0.08782 -0.05885 0.08440 50 17 H 1S -0.08135 0.25787 0.08105 -0.05541 0.12654 51 18 H 1S -0.08135 0.25778 0.08108 -0.05537 0.12632 52 19 C 1S -0.08708 -0.17892 0.55850 0.03086 -0.05813 53 1PX -0.01517 -0.01504 0.03043 -0.00197 -0.00399 54 1PY -0.04292 -0.02388 0.03812 -0.08271 -0.06916 55 1PZ -0.01558 -0.02654 0.11531 -0.01502 -0.03854 56 20 H 1S -0.03441 -0.08242 0.28134 0.01504 -0.03524 57 21 H 1S -0.03955 -0.08767 0.28246 0.02701 -0.02256 58 22 H 1S -0.08962 -0.10354 0.26525 -0.04187 -0.05684 11 12 13 14 15 O O O O O Eigenvalues -- -0.75719 -0.74139 -0.68150 -0.65638 -0.62320 1 1 C 1S -0.03522 0.29905 -0.02531 -0.06186 -0.04012 2 1PX -0.08264 0.23749 -0.26867 -0.05166 0.04218 3 1PY 0.20414 0.00772 -0.14055 -0.23180 -0.00532 4 1PZ 0.04174 -0.07221 -0.06511 -0.12051 -0.11271 5 2 H 1S -0.02688 0.27819 -0.19574 -0.10390 0.00786 6 3 C 1S 0.08955 -0.25017 0.01472 0.08814 0.04565 7 1PX 0.16095 0.11289 -0.12034 -0.19380 0.04356 8 1PY 0.00355 -0.13355 -0.24673 0.14143 0.24110 9 1PZ -0.02924 -0.06877 -0.07591 0.01933 -0.01127 10 4 H 1S 0.05616 -0.19514 -0.16798 0.11715 0.18641 11 5 C 1S -0.25315 0.12919 -0.03038 0.00870 -0.08012 12 1PX 0.12436 -0.21575 0.25561 0.05285 -0.08079 13 1PY -0.21357 -0.12607 -0.10283 0.26697 0.03481 14 1PZ -0.06819 -0.00746 -0.07046 0.03903 -0.00401 15 6 H 1S -0.26279 0.10677 -0.18523 0.09313 0.02360 16 7 C 1S 0.30382 0.05643 -0.03696 -0.05187 0.04663 17 1PX 0.14780 -0.05675 0.24690 -0.15737 -0.02263 18 1PY -0.21261 0.21168 0.01933 -0.20891 -0.06416 19 1PZ -0.07128 0.04942 -0.03671 -0.03619 -0.02822 20 8 H 1S 0.28619 -0.13388 0.09907 -0.00603 0.07720 21 9 C 1S -0.17683 -0.16746 0.04207 0.16374 0.14703 22 1PX -0.10206 0.16075 -0.06756 0.08120 -0.03482 23 1PY -0.10904 0.18969 0.17961 0.22204 0.00688 24 1PZ -0.05697 -0.05534 -0.11409 -0.12967 -0.20329 25 10 C 1S -0.13283 -0.11479 -0.00687 0.12499 -0.07862 26 1PX 0.20849 0.04505 -0.26575 0.22910 0.01904 27 1PY -0.07556 -0.00028 0.00862 -0.11249 0.22071 28 1PZ -0.04641 -0.00805 0.03666 -0.06267 0.03021 29 11 O 1S 0.22310 0.17032 0.19320 -0.03110 -0.08728 30 1PX 0.05965 0.20766 0.12643 0.03410 -0.15684 31 1PY -0.13833 0.03710 0.02113 0.23694 0.14979 32 1PZ -0.08564 -0.07468 -0.19487 -0.13077 -0.17802 33 12 O 1S 0.04729 0.17917 0.06005 0.00873 0.03368 34 1PX -0.07442 0.07898 -0.10366 -0.00740 -0.15128 35 1PY -0.09783 -0.12646 -0.05291 0.02722 -0.07675 36 1PZ 0.06474 0.26704 0.28578 0.30072 0.12890 37 13 O 1S 0.07525 0.15181 -0.05097 -0.18530 0.29659 38 1PX 0.11070 -0.00521 -0.15721 0.22236 -0.07249 39 1PY -0.09500 -0.10647 0.06028 0.17372 -0.33948 40 1PZ -0.03716 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0.00000 0.00000 56 57 58 56 20 H 1S 0.85625 57 21 H 1S 0.00000 0.83628 58 22 H 1S 0.00000 0.00000 0.86577 Gross orbital populations: 1 1 1 C 1S 1.13680 2 1PX 1.08026 3 1PY 0.94400 4 1PZ 1.04102 5 2 H 1S 0.80259 6 3 C 1S 1.13005 7 1PX 0.96322 8 1PY 1.05697 9 1PZ 0.94604 10 4 H 1S 0.83462 11 5 C 1S 1.12884 12 1PX 0.99866 13 1PY 1.01117 14 1PZ 0.93221 15 6 H 1S 0.83065 16 7 C 1S 1.14700 17 1PX 1.01002 18 1PY 1.04396 19 1PZ 1.05578 20 8 H 1S 0.79668 21 9 C 1S 1.17839 22 1PX 0.76199 23 1PY 0.83352 24 1PZ 0.73611 25 10 C 1S 1.12674 26 1PX 0.81792 27 1PY 0.78243 28 1PZ 0.67288 29 11 O 1S 1.88368 30 1PX 1.20899 31 1PY 1.49734 32 1PZ 1.79825 33 12 O 1S 1.90054 34 1PX 1.69672 35 1PY 1.47129 36 1PZ 1.23584 37 13 O 1S 1.87941 38 1PX 1.83020 39 1PY 1.27634 40 1PZ 1.50735 41 14 O 1S 1.86468 42 1PX 1.26489 43 1PY 1.45593 44 1PZ 1.81540 45 15 C 1S 1.08284 46 1PX 0.85964 47 1PY 1.08106 48 1PZ 1.17018 49 16 H 1S 0.84395 50 17 H 1S 0.84864 51 18 H 1S 0.84835 52 19 C 1S 1.08730 53 1PX 1.15594 54 1PY 1.09525 55 1PZ 0.98119 56 20 H 1S 0.85625 57 21 H 1S 0.83628 58 22 H 1S 0.86577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.202085 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.802590 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096281 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.834616 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070888 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830653 7 C 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 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0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.388257 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.304386 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 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 6.493304 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.400894 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.193724 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843951 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848637 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848345 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.319666 0.000000 0.000000 0.000000 20 H 0.000000 0.856251 0.000000 0.000000 21 H 0.000000 0.000000 0.836276 0.000000 22 H 0.000000 0.000000 0.000000 0.865769 Mulliken charges: 1 1 C -0.202085 2 H 0.197410 3 C -0.096281 4 H 0.165384 5 C -0.070888 6 H 0.169347 7 C -0.256764 8 H 0.203319 9 C 0.489985 10 C 0.600032 11 O -0.388257 12 O -0.304386 13 O -0.493304 14 O -0.400894 15 C -0.193724 16 H 0.156049 17 H 0.151363 18 H 0.151655 19 C -0.319666 20 H 0.143749 21 H 0.163724 22 H 0.134231 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004675 3 C 0.069103 5 C 0.098459 7 C -0.053445 9 C 0.489985 10 C 0.600032 11 O -0.388257 12 O -0.304386 13 O -0.493304 14 O -0.400894 15 C 0.265343 19 C 0.122038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2141 Y= 6.1958 Z= 1.8061 Tot= 6.5669 N-N= 4.159382118693D+02 E-N=-7.472139384937D+02 KE=-3.926511321637D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.207729 -1.018722 2 O -1.160019 -0.959265 3 O -1.115735 -0.901804 4 O -1.107260 -1.013635 5 O -1.072446 -0.945746 6 O -1.014071 -0.968013 7 O -0.946075 -0.896212 8 O -0.917897 -0.881491 9 O -0.887237 -0.837056 10 O -0.823072 -0.732228 11 O -0.757189 -0.689008 12 O -0.741389 -0.676564 13 O -0.681504 -0.584849 14 O -0.656378 -0.543221 15 O -0.623200 -0.500474 16 O -0.614956 -0.516667 17 O -0.613063 -0.527225 18 O -0.597660 -0.530285 19 O -0.593263 -0.525005 20 O -0.560721 -0.489014 21 O -0.542263 -0.483207 22 O -0.524856 -0.449689 23 O -0.518005 -0.459731 24 O -0.509733 -0.446705 25 O -0.493880 -0.426769 26 O -0.485590 -0.404873 27 O -0.471571 -0.422229 28 O -0.455062 -0.392707 29 O -0.432745 -0.318042 30 O -0.420896 -0.275324 31 O -0.407906 -0.253164 32 O -0.401875 -0.385794 33 O -0.315971 -0.177841 34 V -0.065415 -0.294126 35 V -0.046396 -0.274806 36 V -0.005450 -0.254406 37 V 0.024009 -0.212641 38 V 0.030979 -0.231441 39 V 0.075520 -0.161890 40 V 0.077338 -0.200616 41 V 0.089243 -0.190998 42 V 0.105058 -0.135269 43 V 0.113891 -0.116768 44 V 0.119913 -0.162083 45 V 0.133521 -0.171536 46 V 0.141163 -0.152516 47 V 0.159495 -0.135756 48 V 0.168197 -0.098652 49 V 0.172676 -0.246119 50 V 0.176435 -0.257594 51 V 0.180487 -0.253630 52 V 0.189213 -0.230740 53 V 0.190519 -0.242196 54 V 0.196182 -0.243281 55 V 0.198617 -0.245298 56 V 0.203757 -0.251681 57 V 0.212928 -0.257529 58 V 0.229675 -0.265645 Total kinetic energy from orbitals=-3.926511321637D+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 0.058085108 -0.033108122 0.012235193 2 1 -0.008639488 -0.001576165 -0.013695886 3 6 0.041093708 -0.003580469 -0.026449953 4 1 0.002171564 0.001284785 0.010618148 5 6 -0.033220365 -0.000680994 -0.021970052 6 1 -0.002140666 0.000195738 0.012405330 7 6 0.046238560 -0.003528658 0.064057786 8 1 0.033734371 -0.003120090 -0.015735000 9 6 -0.123761187 0.058834829 -0.040549525 10 6 0.004706027 0.000674193 -0.055707691 11 8 -0.063455199 -0.165091448 -0.036883787 12 8 0.083660351 0.092978822 0.074439332 13 8 -0.033527767 -0.000356772 0.068226301 14 8 -0.040744775 -0.000009833 -0.030666155 15 6 0.012891363 -0.000020068 -0.000661616 16 1 -0.002343290 -0.000002474 0.015783553 17 1 0.005046785 -0.013797496 -0.008784788 18 1 0.005060993 0.013813790 -0.008797259 19 6 0.020391347 0.031534905 -0.000620931 20 1 0.011077376 0.009255293 0.002566737 21 1 -0.007225271 0.004219377 -0.011653682 22 1 -0.009099543 0.012080858 0.011843945 ------------------------------------------------------------------- Cartesian Forces: Max 0.165091448 RMS 0.040030917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165314316 RMS 0.048688559 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00588 0.01295 Eigenvalues --- 0.01295 0.01295 0.01295 0.01459 0.01459 Eigenvalues --- 0.01463 0.01463 0.02681 0.02681 0.06923 Eigenvalues --- 0.10344 0.10344 0.10344 0.10344 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18753 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.40989 0.40989 0.40989 Eigenvalues --- 0.40989 0.53930 0.53930 0.80209 0.80209 RFO step: Lambda=-3.52875590D-01 EMin= 2.36824102D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.22611312 RMS(Int)= 0.01433514 Iteration 2 RMS(Cart)= 0.04770186 RMS(Int)= 0.00075010 Iteration 3 RMS(Cart)= 0.00111199 RMS(Int)= 0.00047436 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00047436 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00864 0.00000 0.00523 0.00523 2.02724 R2 2.56096 0.02143 0.00000 0.01054 0.01054 2.57150 R3 2.91018 -0.04331 0.00000 -0.02979 -0.02979 2.88039 R4 2.02201 0.00812 0.00000 0.00492 0.00492 2.02692 R5 2.91018 -0.00430 0.00000 -0.00296 -0.00296 2.90722 R6 2.02201 0.00969 0.00000 0.00586 0.00586 2.02787 R7 2.56096 -0.00831 0.00000 -0.00409 -0.00409 2.55687 R8 2.02201 -0.00295 0.00000 -0.00178 -0.00178 2.02022 R9 2.91018 -0.04903 0.00000 -0.03373 -0.03373 2.87645 R10 2.37803 0.06360 0.00000 0.02417 0.02417 2.40220 R11 2.70231 0.12156 0.00000 0.06995 0.06995 2.77226 R12 2.37803 -0.07580 0.00000 -0.02880 -0.02880 2.34923 R13 2.70231 -0.03872 0.00000 -0.02228 -0.02228 2.68003 R14 2.70231 0.03963 0.00000 0.02280 0.02280 2.72511 R15 2.70231 0.02077 0.00000 0.01195 0.01195 2.71426 R16 2.02201 0.01258 0.00000 0.00761 0.00761 2.02962 R17 2.02201 0.01709 0.00000 0.01035 0.01035 2.03235 R18 2.02201 0.01712 0.00000 0.01036 0.01036 2.03237 R19 2.02201 0.01453 0.00000 0.00880 0.00880 2.03080 R20 2.02201 0.01313 0.00000 0.00795 0.00795 2.02996 R21 2.02201 0.00945 0.00000 0.00572 0.00572 2.02773 A1 2.09241 -0.03520 0.00000 -0.02573 -0.02573 2.06669 A2 2.09241 -0.06289 0.00000 -0.04943 -0.04943 2.04299 A3 2.09836 0.09809 0.00000 0.07515 0.07515 2.17351 A4 2.09836 -0.06745 0.00000 -0.05103 -0.05103 2.04733 A5 2.09241 0.14940 0.00000 0.11446 0.11446 2.20688 A6 2.09241 -0.08195 0.00000 -0.06344 -0.06344 2.02897 A7 2.09241 -0.06493 0.00000 -0.05047 -0.05048 2.04194 A8 2.09836 0.11360 0.00000 0.08704 0.08704 2.18539 A9 2.09241 -0.04868 0.00000 -0.03657 -0.03657 2.05585 A10 2.09836 0.04428 0.00000 0.03729 0.03729 2.13565 A11 2.09241 -0.01353 0.00000 -0.01037 -0.01037 2.08205 A12 2.09241 -0.03075 0.00000 -0.02692 -0.02692 2.06549 A13 2.09836 -0.04185 0.00000 -0.02004 -0.02255 2.07581 A14 2.09241 -0.00773 0.00000 0.00851 0.00827 2.10069 A15 1.31724 0.16531 0.00000 0.15015 0.14925 1.46649 A16 2.09836 0.01859 0.00000 0.01353 0.01353 2.11189 A17 2.09241 -0.02332 0.00000 -0.01698 -0.01698 2.07544 A18 2.09241 0.00473 0.00000 0.00344 0.00344 2.09586 A19 1.91114 0.15294 0.00000 0.11135 0.11135 2.02248 A20 1.91114 0.02497 0.00000 0.01818 0.01818 1.92931 A21 1.91063 -0.01609 0.00000 -0.01397 -0.01397 1.89666 A22 1.91063 0.00397 0.00000 0.00350 0.00349 1.91412 A23 1.91063 0.00393 0.00000 0.00346 0.00345 1.91409 A24 1.91063 0.00375 0.00000 0.00301 0.00301 1.91364 A25 1.91063 0.00376 0.00000 0.00302 0.00302 1.91365 A26 1.91063 0.00068 0.00000 0.00097 0.00096 1.91160 A27 1.91063 -0.00271 0.00000 -0.00238 -0.00243 1.90820 A28 1.91063 -0.01476 0.00000 -0.01298 -0.01298 1.89765 A29 1.91063 0.02850 0.00000 0.02480 0.02479 1.93542 A30 1.91063 -0.00087 0.00000 -0.00156 -0.00161 1.90903 A31 1.91063 -0.00471 0.00000 -0.00334 -0.00339 1.90724 A32 1.91063 -0.00545 0.00000 -0.00454 -0.00451 1.90612 D1 0.00000 -0.00734 0.00000 -0.00845 -0.00844 -0.00844 D2 3.14159 -0.00948 0.00000 -0.01100 -0.01100 3.13059 D3 3.14159 -0.00729 0.00000 -0.00839 -0.00839 3.13321 D4 0.00000 -0.00943 0.00000 -0.01094 -0.01095 -0.01095 D5 0.00000 -0.09956 0.00000 -0.10241 -0.10220 -0.10220 D6 1.57080 0.08550 0.00000 0.08505 0.08484 1.65563 D7 3.14159 -0.09960 0.00000 -0.10247 -0.10226 3.03934 D8 -1.57080 0.08546 0.00000 0.08499 0.08478 -1.48601 D9 3.14159 -0.00238 0.00000 -0.00305 -0.00306 3.13853 D10 0.00000 -0.00580 0.00000 -0.00713 -0.00713 -0.00713 D11 0.00000 -0.00451 0.00000 -0.00560 -0.00560 -0.00560 D12 3.14159 -0.00793 0.00000 -0.00968 -0.00967 3.13193 D13 0.00000 -0.00053 0.00000 -0.00057 -0.00058 -0.00058 D14 3.14159 0.00082 0.00000 0.00104 0.00106 -3.14053 D15 3.14159 -0.00395 0.00000 -0.00465 -0.00467 3.13692 D16 0.00000 -0.00260 0.00000 -0.00304 -0.00303 -0.00303 D17 3.14159 -0.00097 0.00000 -0.00117 -0.00115 3.14044 D18 0.00000 -0.00074 0.00000 -0.00089 -0.00087 -0.00087 D19 0.00000 0.00038 0.00000 0.00044 0.00042 0.00042 D20 3.14159 0.00061 0.00000 0.00072 0.00070 -3.14089 D21 0.00000 -0.00601 0.00000 -0.01225 -0.01463 -0.01463 D22 2.03856 0.03053 0.00000 0.04166 0.04404 2.08260 D23 3.14046 -0.00009 0.00000 -0.00011 -0.00011 3.14035 D24 -0.00114 0.00014 0.00000 0.00017 0.00017 -0.00097 D25 2.09442 0.00684 0.00000 0.00648 0.00648 2.10089 D26 -2.09437 -0.00492 0.00000 -0.00483 -0.00476 -2.09914 D27 0.00002 -0.00318 0.00000 -0.00316 -0.00323 -0.00321 D28 -3.14071 -0.00001 0.00000 -0.00001 -0.00001 -3.14072 D29 -1.04631 -0.00284 0.00000 -0.00273 -0.00274 -1.04905 D30 1.04808 0.00283 0.00000 0.00272 0.00273 1.05081 Item Value Threshold Converged? Maximum Force 0.165314 0.000450 NO RMS Force 0.048689 0.000300 NO Maximum Displacement 1.158299 0.001800 NO RMS Displacement 0.267721 0.001200 NO Predicted change in Energy=-1.433987D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275272 0.560063 -1.155376 2 1 0 -3.331823 0.538630 -0.970793 3 6 0 -1.430994 0.537419 -0.088418 4 1 0 -1.873174 0.507044 0.888326 5 6 0 0.106565 0.547854 -0.139283 6 1 0 0.625128 0.529517 0.800030 7 6 0 0.849638 0.573670 -1.269718 8 1 0 0.409303 0.588731 -2.243761 9 6 0 -1.826769 0.614198 -2.611125 10 6 0 2.368025 0.579615 -1.162885 11 8 0 -2.701731 0.517858 -3.528231 12 8 0 -1.524459 1.901465 -3.246487 13 8 0 3.081457 0.601865 -2.180706 14 8 0 2.964997 0.558933 0.123393 15 6 0 4.397167 0.566742 0.014515 16 1 0 4.817222 0.549804 1.002849 17 1 0 4.723430 -0.300224 -0.531901 18 1 0 4.716337 1.456298 -0.498794 19 6 0 -1.698642 3.068721 -2.417793 20 1 0 -0.762907 3.591111 -2.337849 21 1 0 -2.427553 3.711222 -2.875834 22 1 0 -2.036273 2.794636 -1.436840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072767 0.000000 3 C 1.360778 2.095648 0.000000 4 H 2.083557 2.363256 1.072602 0.000000 5 C 2.589545 3.537514 1.538435 2.230922 0.000000 6 H 3.498122 4.335130 2.239874 2.499963 1.073103 7 C 3.127031 4.192279 2.568670 3.474953 1.353037 8 H 2.896955 3.952085 2.834577 3.876382 2.126535 9 C 1.524235 2.227461 2.554718 3.501398 3.138819 10 C 4.643344 5.703231 3.948266 4.711741 2.482533 11 O 2.411242 2.633996 3.667079 4.493617 4.401408 12 O 2.595348 3.209777 3.441331 4.377521 3.761279 13 O 5.454136 6.526718 4.974338 5.828921 3.608367 14 O 5.394040 6.391212 4.401143 4.898542 2.870497 15 C 6.774225 7.791592 5.829143 6.331216 4.293399 16 H 7.413603 8.384648 6.342809 6.691513 4.847139 17 H 7.078887 8.110697 6.226978 6.795875 4.710502 18 H 7.079331 8.114047 6.229158 6.800503 4.712166 19 C 2.866979 3.341025 3.450379 4.186057 3.847747 20 H 3.587861 4.217322 3.851145 4.599170 3.853711 21 H 3.593463 3.809491 4.340028 4.974233 4.890539 22 H 2.264876 2.642955 2.698080 3.265896 3.365032 6 7 8 9 10 6 H 0.000000 7 C 2.082357 0.000000 8 H 3.052007 1.069056 0.000000 9 C 4.201778 2.994023 2.266191 0.000000 10 C 2.625497 1.522152 2.237178 4.437893 0.000000 11 O 5.459117 4.209064 3.366514 1.271189 5.594738 12 O 4.783018 3.362587 2.543259 1.467015 4.608700 13 O 3.863104 2.410749 2.672930 4.927078 1.243158 14 O 2.435917 2.532927 3.483659 5.517397 1.418208 15 C 3.853142 3.772832 4.582941 6.755266 2.346029 16 H 4.197047 4.572401 5.474646 7.563569 3.269535 17 H 4.388461 4.039100 4.725717 6.932853 2.592333 18 H 4.391339 4.040385 4.727380 6.926998 2.593098 19 C 4.711884 3.746611 3.259459 2.465457 4.930338 20 H 4.598509 3.584153 3.224471 3.173089 4.500265 21 H 5.740565 4.812881 4.265821 3.165845 5.978188 22 H 4.149386 3.645422 3.390867 2.485387 4.937531 11 12 13 14 15 11 O 0.000000 12 O 1.838401 0.000000 13 O 5.938699 4.902990 0.000000 14 O 6.741502 5.771802 2.307440 0.000000 15 C 7.933964 6.890665 2.559555 1.436324 0.000000 16 H 8.778745 7.752468 3.626378 2.050430 1.074029 17 H 8.048619 7.159087 2.495676 2.063891 1.075475 18 H 8.067582 6.833411 2.496340 2.063873 1.075483 19 C 2.957391 1.442068 5.384324 5.874198 7.023882 20 H 3.823732 2.064094 4.872311 5.398989 6.427035 21 H 3.270836 2.056255 6.364000 6.929062 8.051005 22 H 3.162351 2.081953 5.617183 5.696087 6.961257 16 17 18 19 20 16 H 0.000000 17 H 1.756929 0.000000 18 H 1.756941 1.756847 0.000000 19 C 7.778318 7.493290 6.887265 0.000000 20 H 7.179670 6.964469 6.161303 1.074654 0.000000 21 H 8.804858 8.527737 7.859400 1.074207 1.753540 22 H 7.613262 7.489370 6.947576 1.073026 1.751471 21 22 21 H 0.000000 22 H 1.750409 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 2.200691 1.301513 -0.273595 2 1 0 3.121948 1.850053 -0.238684 3 6 0 1.052929 1.940260 0.081879 4 1 0 1.134699 2.964997 0.387988 5 6 0 -0.363338 1.339475 0.087033 6 1 0 -1.163905 1.982093 0.399580 7 6 0 -0.675042 0.073312 -0.274049 8 1 0 0.063720 -0.626823 -0.601040 9 6 0 2.276429 -0.152905 -0.723285 10 6 0 -2.126778 -0.380936 -0.218645 11 8 0 3.386982 -0.611170 -1.138723 12 8 0 2.376797 -1.230855 0.266707 13 8 0 -2.448975 -1.536605 -0.544313 14 8 0 -3.116908 0.538317 0.212552 15 6 0 -4.415775 -0.074575 0.194257 16 1 0 -5.140644 0.645979 0.524266 17 1 0 -4.651777 -0.393000 -0.805521 18 1 0 -4.424456 -0.924199 0.853595 19 6 0 2.416073 -0.815936 1.647236 20 1 0 1.585141 -1.249705 2.172858 21 1 0 3.334242 -1.161110 2.085118 22 1 0 2.366723 0.252978 1.727073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8433239 0.4185249 0.3842892 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 405.7069844068 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998359 -0.055154 0.003503 -0.014969 Ang= -6.56 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) = -0.751694235498E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9981 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 0.070945354 -0.020252366 0.003073946 2 1 -0.011023943 -0.000562058 -0.010131333 3 6 0.032446796 -0.000149123 -0.034254236 4 1 0.001840070 0.000751840 0.011991649 5 6 -0.036135297 -0.000391622 -0.021563722 6 1 -0.001858168 -0.000123876 0.013763921 7 6 0.015852776 -0.001580602 0.045316708 8 1 0.006872866 0.001148529 -0.013129534 9 6 -0.136339935 0.087724329 -0.049482550 10 6 0.007208594 0.001104711 -0.041919486 11 8 0.008948777 -0.113276593 0.027153204 12 8 0.065668346 0.038826161 0.049553824 13 8 -0.026158649 -0.001143210 0.046594856 14 8 -0.029360269 0.000345766 -0.026147729 15 6 0.010858343 0.000065764 -0.000194149 16 1 -0.004256171 -0.000267115 0.012980228 17 1 0.004094343 -0.010742493 -0.006793734 18 1 0.003995408 0.011019400 -0.006392258 19 6 0.017806555 -0.000632967 0.001026421 20 1 0.010691043 0.004839809 -0.001304011 21 1 -0.007856550 0.001654547 -0.010539817 22 1 -0.004240290 0.001641170 0.010397802 ------------------------------------------------------------------- Cartesian Forces: Max 0.136339935 RMS 0.032761039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119206033 RMS 0.024922340 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.03D-01 DEPred=-1.43D-01 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 5.0454D-01 1.0716D+00 Trust test= 7.16D-01 RLast= 3.57D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.30099931 RMS(Int)= 0.04347384 Iteration 2 RMS(Cart)= 0.23711413 RMS(Int)= 0.01489029 Iteration 3 RMS(Cart)= 0.02270995 RMS(Int)= 0.00315248 Iteration 4 RMS(Cart)= 0.00029167 RMS(Int)= 0.00314921 Iteration 5 RMS(Cart)= 0.00000153 RMS(Int)= 0.00314921 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00314921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02724 0.00913 0.01046 0.00000 0.01046 2.03769 R2 2.57150 -0.02454 0.02108 0.00000 0.02108 2.59258 R3 2.88039 -0.03820 -0.05958 0.00000 -0.05958 2.82080 R4 2.02692 0.01014 0.00983 0.00000 0.00983 2.03676 R5 2.90722 -0.04895 -0.00591 0.00000 -0.00591 2.90131 R6 2.02787 0.01115 0.01173 0.00000 0.01173 2.03960 R7 2.55687 -0.01460 -0.00818 0.00000 -0.00818 2.54869 R8 2.02022 0.00915 -0.00357 0.00000 -0.00357 2.01666 R9 2.87645 -0.03507 -0.06746 0.00000 -0.06746 2.80899 R10 2.40220 -0.01716 0.04834 0.00000 0.04834 2.45054 R11 2.77226 0.03628 0.13990 0.00000 0.13990 2.91216 R12 2.34923 -0.05318 -0.05761 0.00000 -0.05761 2.29162 R13 2.68003 -0.03026 -0.04457 0.00000 -0.04457 2.63546 R14 2.72511 0.00385 0.04561 0.00000 0.04561 2.77072 R15 2.71426 0.01468 0.02390 0.00000 0.02390 2.73816 R16 2.02962 0.01028 0.01523 0.00000 0.01523 2.04485 R17 2.03235 0.01335 0.02069 0.00000 0.02069 2.05305 R18 2.03237 0.01335 0.02072 0.00000 0.02072 2.05309 R19 2.03080 0.01156 0.01759 0.00000 0.01759 2.04839 R20 2.02996 0.01081 0.01590 0.00000 0.01590 2.04586 R21 2.02773 0.01042 0.01144 0.00000 0.01144 2.03916 A1 2.06669 0.00760 -0.05145 0.00000 -0.05145 2.01524 A2 2.04299 -0.01645 -0.09885 0.00000 -0.09885 1.94414 A3 2.17351 0.00885 0.15030 0.00000 0.15030 2.32381 A4 2.04733 0.00337 -0.10205 0.00000 -0.10206 1.94527 A5 2.20688 0.00667 0.22893 0.00000 0.22892 2.43580 A6 2.02897 -0.01004 -0.12688 0.00000 -0.12688 1.90209 A7 2.04194 -0.01029 -0.10095 0.00000 -0.10096 1.94098 A8 2.18539 0.00379 0.17407 0.00000 0.17406 2.35946 A9 2.05585 0.00650 -0.07314 0.00000 -0.07315 1.98270 A10 2.13565 0.00990 0.07458 0.00000 0.07458 2.21022 A11 2.08205 0.00381 -0.02074 0.00000 -0.02074 2.06130 A12 2.06549 -0.01371 -0.05384 0.00000 -0.05384 2.01165 A13 2.07581 -0.02067 -0.04510 0.00000 -0.06071 2.01509 A14 2.10069 -0.01849 0.01655 0.00000 0.01056 2.11125 A15 1.46649 0.11921 0.29850 0.00000 0.29260 1.75908 A16 2.11189 0.01699 0.02707 0.00000 0.02707 2.13896 A17 2.07544 -0.02148 -0.03396 0.00000 -0.03396 2.04148 A18 2.09586 0.00448 0.00689 0.00000 0.00689 2.10275 A19 2.02248 0.04538 0.22269 0.00000 0.22269 2.24517 A20 1.92931 0.02026 0.03635 0.00000 0.03635 1.96567 A21 1.89666 -0.01431 -0.02794 0.00000 -0.02796 1.86871 A22 1.91412 0.00260 0.00698 0.00000 0.00693 1.92105 A23 1.91409 0.00258 0.00691 0.00000 0.00686 1.92095 A24 1.91364 0.00396 0.00602 0.00000 0.00600 1.91965 A25 1.91365 0.00397 0.00604 0.00000 0.00602 1.91967 A26 1.91160 0.00112 0.00192 0.00000 0.00185 1.91345 A27 1.90820 -0.00229 -0.00486 0.00000 -0.00518 1.90302 A28 1.89765 -0.01332 -0.02597 0.00000 -0.02599 1.87166 A29 1.93542 0.01015 0.04957 0.00000 0.04951 1.98493 A30 1.90903 0.00289 -0.00322 0.00000 -0.00352 1.90551 A31 1.90724 0.00098 -0.00678 0.00000 -0.00710 1.90014 A32 1.90612 0.00151 -0.00902 0.00000 -0.00880 1.89732 D1 -0.00844 -0.00072 -0.01688 0.00000 -0.01687 -0.02531 D2 3.13059 -0.00047 -0.02200 0.00000 -0.02202 3.10857 D3 3.13321 -0.00030 -0.01677 0.00000 -0.01676 3.11644 D4 -0.01095 -0.00004 -0.02189 0.00000 -0.02191 -0.03285 D5 -0.10220 -0.06637 -0.20441 0.00000 -0.20162 -0.30382 D6 1.65563 0.06648 0.16967 0.00000 0.16689 1.82252 D7 3.03934 -0.06679 -0.20451 0.00000 -0.20173 2.83761 D8 -1.48601 0.06606 0.16956 0.00000 0.16678 -1.31924 D9 3.13853 0.00007 -0.00613 0.00000 -0.00617 3.13236 D10 -0.00713 0.00032 -0.01426 0.00000 -0.01424 -0.02137 D11 -0.00560 0.00034 -0.01120 0.00000 -0.01122 -0.01682 D12 3.13193 0.00059 -0.01933 0.00000 -0.01929 3.11264 D13 -0.00058 0.00035 -0.00116 0.00000 -0.00121 -0.00179 D14 -3.14053 -0.00005 0.00212 0.00000 0.00224 -3.13829 D15 3.13692 0.00057 -0.00935 0.00000 -0.00947 3.12745 D16 -0.00303 0.00017 -0.00607 0.00000 -0.00601 -0.00905 D17 3.14044 0.00007 -0.00231 0.00000 -0.00221 3.13823 D18 -0.00087 0.00016 -0.00174 0.00000 -0.00164 -0.00251 D19 0.00042 -0.00034 0.00084 0.00000 0.00074 0.00116 D20 -3.14089 -0.00025 0.00141 0.00000 0.00131 -3.13958 D21 -0.01463 -0.00916 -0.02925 0.00000 -0.04469 -0.05932 D22 2.08260 0.03592 0.08808 0.00000 0.10352 2.18612 D23 3.14035 -0.00004 -0.00022 0.00000 -0.00022 3.14013 D24 -0.00097 0.00005 0.00034 0.00000 0.00034 -0.00063 D25 2.10089 0.00387 0.01295 0.00000 0.01295 2.11385 D26 -2.09914 -0.00187 -0.00953 0.00000 -0.00910 -2.10824 D27 -0.00321 -0.00228 -0.00647 0.00000 -0.00689 -0.01011 D28 -3.14072 0.00000 -0.00002 0.00000 -0.00002 -3.14074 D29 -1.04905 -0.00231 -0.00548 0.00000 -0.00553 -1.05458 D30 1.05081 0.00230 0.00546 0.00000 0.00550 1.05631 Item Value Threshold Converged? Maximum Force 0.119206 0.000450 NO RMS Force 0.024922 0.000300 NO Maximum Displacement 1.802577 0.001800 NO RMS Displacement 0.521473 0.001200 NO Predicted change in Energy=-5.781599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290392 0.500661 -1.139340 2 1 0 -3.233580 0.406815 -0.625218 3 6 0 -1.175354 0.436524 -0.342609 4 1 0 -1.439124 0.324284 0.696378 5 6 0 0.354433 0.467392 -0.468949 6 1 0 0.827757 0.388234 0.497802 7 6 0 1.228342 0.557326 -1.492284 8 1 0 0.988851 0.631307 -2.529598 9 6 0 -2.486394 0.677437 -2.608523 10 6 0 2.680655 0.549097 -1.175630 11 8 0 -3.655614 0.343410 -3.059032 12 8 0 -2.304525 2.056163 -3.272497 13 8 0 3.535734 0.622352 -2.032397 14 8 0 3.034050 0.451068 0.169911 15 6 0 4.469050 0.449467 0.370641 16 1 0 4.640636 0.369939 1.436075 17 1 0 4.916205 -0.397764 -0.141777 18 1 0 4.899214 1.372933 -0.006906 19 6 0 -2.006140 3.344765 -2.639864 20 1 0 -1.081477 3.734286 -3.050044 21 1 0 -2.816558 4.018753 -2.886911 22 1 0 -1.916094 3.290724 -1.565907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078301 0.000000 3 C 1.371934 2.077750 0.000000 4 H 2.031164 2.230135 1.077806 0.000000 5 C 2.728668 3.591925 1.535306 2.143668 0.000000 6 H 3.523595 4.213784 2.172804 2.276460 1.079310 7 C 3.536845 4.547880 2.667228 3.458312 1.348710 8 H 3.564172 4.637455 3.082961 4.049228 2.162320 9 C 1.492704 2.136591 2.628922 3.484804 3.562610 10 C 4.971415 5.941496 3.946569 4.530732 2.432567 11 O 2.360885 2.470948 3.679581 4.360768 4.775392 12 O 2.640103 3.254471 3.533059 4.415914 4.177815 13 O 5.895431 6.917386 5.008420 5.681925 3.548106 14 O 5.483273 6.318020 4.240516 4.505832 2.754770 15 C 6.926234 7.766857 5.689305 5.918470 4.199441 16 H 7.395201 8.139629 6.082260 6.124762 4.691497 17 H 7.330575 8.203661 6.151704 6.450896 4.654600 18 H 7.330327 8.213284 6.155480 6.462878 4.657094 19 C 3.228204 3.767886 3.798086 4.536003 4.308649 20 H 3.945706 4.645794 4.267816 5.078553 4.404144 21 H 3.963309 4.281969 4.690350 5.327887 5.339839 22 H 2.847194 3.307205 3.192431 3.761011 3.785475 6 7 8 9 10 6 H 0.000000 7 C 2.037033 0.000000 8 H 3.041412 1.067169 0.000000 9 C 4.551537 3.880681 3.476448 0.000000 10 C 2.501896 1.486455 2.168452 5.363585 0.000000 11 O 5.723084 5.133565 4.683401 1.296768 6.613457 12 O 5.177677 4.230464 3.664484 1.541046 5.614279 13 O 3.713470 2.370655 2.594976 6.049875 1.212673 14 O 2.231410 2.456575 3.391559 6.184354 1.394625 15 C 3.644027 3.739560 4.533898 7.570045 2.366271 16 H 3.926670 4.500460 5.397259 8.200480 3.270264 17 H 4.212156 4.041831 4.710072 7.876507 2.638765 18 H 4.219138 4.043125 4.712209 7.861255 2.639437 19 C 5.159166 4.421384 4.042894 2.710399 5.650291 20 H 5.237217 4.225512 3.766377 3.393090 5.273755 21 H 6.157757 5.503424 5.107210 3.369109 6.722078 22 H 4.495783 4.167057 4.054616 2.870811 5.366464 11 12 13 14 15 11 O 0.000000 12 O 2.191924 0.000000 13 O 7.269613 6.140220 0.000000 14 O 7.428948 6.551862 2.265212 0.000000 15 C 8.819527 7.857178 2.583710 1.448972 0.000000 16 H 9.435806 8.558578 3.648947 2.047161 1.082088 17 H 9.084921 8.243914 2.553581 2.088102 1.086425 18 H 9.141141 7.938813 2.554420 2.088046 1.086449 19 C 3.450304 1.466204 6.204267 6.455373 7.705452 20 H 4.257265 2.088403 5.660245 6.171320 7.300649 21 H 3.773829 2.064609 7.253781 7.503475 8.742512 22 H 3.733901 2.141837 6.087714 5.964951 7.252105 16 17 18 19 20 16 H 0.000000 17 H 1.776210 0.000000 18 H 1.776246 1.775907 0.000000 19 C 8.345208 8.256260 7.648824 0.000000 20 H 8.011658 7.842451 7.113743 1.083963 0.000000 21 H 9.360116 9.318637 8.650313 1.082620 1.765797 22 H 7.780334 7.893884 7.249609 1.079079 1.759544 21 22 21 H 0.000000 22 H 1.756676 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 2.144028 1.312082 0.137772 2 1 0 2.849452 2.043684 0.498147 3 6 0 0.834972 1.535087 0.482508 4 1 0 0.733016 2.416784 1.093966 5 6 0 -0.553157 0.917621 0.261150 6 1 0 -1.317753 1.482311 0.772449 7 6 0 -1.030880 -0.142390 -0.422354 8 1 0 -0.463409 -0.830789 -1.007958 9 6 0 2.823711 0.243492 -0.652361 10 6 0 -2.494027 -0.401168 -0.380102 11 8 0 4.016650 0.532811 -1.070451 12 8 0 3.059587 -1.156775 -0.053661 13 8 0 -3.009883 -1.328483 -0.967089 14 8 0 -3.270443 0.478849 0.373375 15 6 0 -4.679255 0.141034 0.347931 16 1 0 -5.192916 0.875151 0.954676 17 1 0 -5.052476 0.175311 -0.671800 18 1 0 -4.831655 -0.852950 0.759201 19 6 0 2.757741 -1.637109 1.298345 20 1 0 2.077766 -2.478579 1.230974 21 1 0 3.690590 -1.967921 1.737005 22 1 0 2.321298 -0.886116 1.938609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9392735 0.3321193 0.3126854 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 391.5044847363 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982211 -0.187431 -0.000117 -0.011479 Ang= -21.65 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) = -0.114625290895 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9970 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 0.076997762 -0.004259383 -0.007455492 2 1 -0.013394927 -0.000499106 0.000202062 3 6 0.011397066 0.003530259 -0.036159079 4 1 0.001456241 -0.001300557 0.015523943 5 6 -0.038720623 0.000644679 -0.017458132 6 1 -0.001976555 -0.001041196 0.017232195 7 6 -0.016953593 -0.002522383 0.030098676 8 1 -0.002698046 0.001177865 -0.011259599 9 6 -0.147535624 0.078152705 -0.008208384 10 6 0.005431237 0.000921556 -0.014157426 11 8 0.118373421 0.001979286 0.017660850 12 8 0.008430589 -0.037123833 0.017039770 13 8 0.001731432 -0.000198296 0.004364296 14 8 -0.008094983 0.000680370 -0.008953769 15 6 0.007158808 0.000099218 0.000388641 16 1 -0.006293643 -0.000597202 0.006813634 17 1 0.001181405 -0.004965926 -0.003624374 18 1 0.001072806 0.005424919 -0.002822859 19 6 0.006586153 -0.028340618 0.006719618 20 1 0.005071621 -0.003624390 -0.006051111 21 1 -0.008794039 -0.002812352 -0.006234219 22 1 -0.000426508 -0.005325615 0.006340759 ------------------------------------------------------------------- Cartesian Forces: Max 0.147535624 RMS 0.029414135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113375728 RMS 0.021682199 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00579 0.01295 Eigenvalues --- 0.01295 0.01295 0.01298 0.01479 0.01480 Eigenvalues --- 0.01497 0.01605 0.02680 0.02681 0.05603 Eigenvalues --- 0.09912 0.10260 0.10544 0.10563 0.15367 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16101 0.17603 Eigenvalues --- 0.22000 0.22000 0.22004 0.23476 0.24930 Eigenvalues --- 0.25000 0.25000 0.25001 0.27825 0.28379 Eigenvalues --- 0.28519 0.30437 0.37021 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37288 0.40892 0.40989 0.40989 Eigenvalues --- 0.48655 0.53916 0.54563 0.79408 0.87561 RFO step: Lambda=-9.38623240D-02 EMin= 2.36775987D-03 Quartic linear search produced a step of -0.23761. Iteration 1 RMS(Cart)= 0.40670541 RMS(Int)= 0.03537604 Iteration 2 RMS(Cart)= 0.21247977 RMS(Int)= 0.00725465 Iteration 3 RMS(Cart)= 0.01175913 RMS(Int)= 0.00325234 Iteration 4 RMS(Cart)= 0.00013156 RMS(Int)= 0.00325194 Iteration 5 RMS(Cart)= 0.00000156 RMS(Int)= 0.00325194 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00325194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03769 0.01186 -0.00248 0.02101 0.01852 2.05622 R2 2.59258 -0.04853 -0.00501 -0.07129 -0.07630 2.51628 R3 2.82080 -0.02409 0.01416 -0.05903 -0.04487 2.77593 R4 2.03676 0.01474 -0.00234 0.02620 0.02386 2.06062 R5 2.90131 -0.05801 0.00141 -0.14499 -0.14358 2.75772 R6 2.03960 0.01464 -0.00279 0.02619 0.02340 2.06300 R7 2.54869 -0.01196 0.00194 -0.01804 -0.01609 2.53260 R8 2.01666 0.01163 0.00085 0.02442 0.02527 2.04193 R9 2.80899 -0.00170 0.01603 -0.01276 0.00326 2.81226 R10 2.45054 -0.11338 -0.01149 -0.10791 -0.11939 2.33115 R11 2.91216 -0.07549 -0.03324 -0.12159 -0.15483 2.75733 R12 2.29162 -0.00187 0.01369 -0.00387 0.00982 2.30144 R13 2.63546 -0.00922 0.01059 -0.01896 -0.00837 2.62709 R14 2.77072 -0.03441 -0.01084 -0.05811 -0.06894 2.70178 R15 2.73816 0.00319 -0.00568 0.00680 0.00112 2.73928 R16 2.04485 0.00575 -0.00362 0.01124 0.00762 2.05247 R17 2.05305 0.00607 -0.00492 0.01222 0.00730 2.06035 R18 2.05309 0.00602 -0.00492 0.01213 0.00721 2.06030 R19 2.04839 0.00531 -0.00418 0.01076 0.00658 2.05497 R20 2.04586 0.00625 -0.00378 0.01216 0.00838 2.05423 R21 2.03916 0.00654 -0.00272 0.01353 0.01081 2.04997 A1 2.01524 0.01490 0.01223 0.06056 0.07278 2.08802 A2 1.94414 0.00215 0.02349 0.00955 0.03303 1.97717 A3 2.32381 -0.01705 -0.03571 -0.07010 -0.10582 2.21799 A4 1.94527 0.02287 0.02425 0.08626 0.11051 2.05578 A5 2.43580 -0.03509 -0.05439 -0.13379 -0.18819 2.24761 A6 1.90209 0.01222 0.03015 0.04754 0.07769 1.97978 A7 1.94098 0.00533 0.02399 0.02227 0.04625 1.98723 A8 2.35946 -0.02972 -0.04136 -0.10977 -0.15113 2.20833 A9 1.98270 0.02439 0.01738 0.08754 0.10492 2.08762 A10 2.21022 -0.00726 -0.01772 -0.02428 -0.04200 2.16822 A11 2.06130 0.01434 0.00493 0.04143 0.04636 2.10766 A12 2.01165 -0.00709 0.01279 -0.01714 -0.00435 2.00730 A13 2.01509 0.02840 0.01443 0.13438 0.13522 2.15032 A14 2.11125 -0.00475 -0.00251 0.03883 0.02138 2.13263 A15 1.75908 0.01457 -0.06952 0.16110 0.07322 1.83231 A16 2.13896 0.01309 -0.00643 0.03439 0.02796 2.16692 A17 2.04148 -0.01631 0.00807 -0.04305 -0.03498 2.00650 A18 2.10275 0.00322 -0.00164 0.00866 0.00702 2.10977 A19 2.24517 -0.04467 -0.05291 -0.11183 -0.16475 2.08043 A20 1.96567 0.01234 -0.00864 0.03319 0.02456 1.99022 A21 1.86871 -0.01071 0.00664 -0.04031 -0.03377 1.83494 A22 1.92105 -0.00005 -0.00165 0.00164 -0.00006 1.92099 A23 1.92095 -0.00001 -0.00163 0.00175 0.00006 1.92101 A24 1.91965 0.00426 -0.00143 0.01366 0.01213 1.93177 A25 1.91967 0.00428 -0.00143 0.01375 0.01222 1.93190 A26 1.91345 0.00203 -0.00044 0.00869 0.00822 1.92167 A27 1.90302 -0.00687 0.00123 -0.02013 -0.01914 1.88388 A28 1.87166 -0.01130 0.00618 -0.04127 -0.03548 1.83617 A29 1.98493 -0.00315 -0.01176 -0.00917 -0.02123 1.96370 A30 1.90551 0.00739 0.00084 0.02286 0.02336 1.92886 A31 1.90014 0.00682 0.00169 0.02411 0.02561 1.92576 A32 1.89732 0.00744 0.00209 0.02446 0.02611 1.92343 D1 -0.02531 0.00006 0.00401 0.00290 0.00689 -0.01842 D2 3.10857 0.00030 0.00523 0.00673 0.01198 3.12055 D3 3.11644 -0.00005 0.00398 0.00336 0.00732 3.12377 D4 -0.03285 0.00019 0.00521 0.00719 0.01241 -0.02044 D5 -0.30382 -0.02265 0.04791 -0.19913 -0.15655 -0.46038 D6 1.82252 0.02312 -0.03965 0.21230 0.17798 2.00050 D7 2.83761 -0.02255 0.04793 -0.19956 -0.15696 2.68065 D8 -1.31924 0.02323 -0.03963 0.21186 0.17757 -1.14166 D9 3.13236 -0.00022 0.00147 0.00071 0.00224 3.13460 D10 -0.02137 0.00016 0.00338 0.00596 0.00932 -0.01205 D11 -0.01682 0.00006 0.00267 0.00461 0.00730 -0.00952 D12 3.11264 0.00044 0.00458 0.00986 0.01438 3.12702 D13 -0.00179 0.00010 0.00029 0.00165 0.00188 0.00009 D14 -3.13829 -0.00010 -0.00053 -0.00171 -0.00228 -3.14056 D15 3.12745 0.00039 0.00225 0.00663 0.00892 3.13637 D16 -0.00905 0.00018 0.00143 0.00327 0.00475 -0.00429 D17 3.13823 0.00015 0.00052 0.00168 0.00222 3.14046 D18 -0.00251 0.00004 0.00039 0.00100 0.00140 -0.00110 D19 0.00116 -0.00003 -0.00018 -0.00126 -0.00144 -0.00028 D20 -3.13958 -0.00014 -0.00031 -0.00194 -0.00226 3.14134 D21 -0.05932 -0.01595 0.01062 -0.09474 -0.08108 -0.14040 D22 2.18612 0.03300 -0.02460 0.26616 0.23853 2.42465 D23 3.14013 0.00002 0.00005 0.00011 0.00016 3.14029 D24 -0.00063 -0.00009 -0.00008 -0.00057 -0.00065 -0.00128 D25 2.11385 0.00094 -0.00308 0.00558 0.00235 2.11620 D26 -2.10824 -0.00027 0.00216 -0.00107 0.00102 -2.10722 D27 -0.01011 -0.00068 0.00164 -0.00450 -0.00264 -0.01275 D28 -3.14074 0.00002 0.00000 0.00006 0.00006 -3.14067 D29 -1.05458 -0.00125 0.00131 -0.00653 -0.00515 -1.05973 D30 1.05631 0.00123 -0.00131 0.00647 0.00510 1.06141 Item Value Threshold Converged? Maximum Force 0.113376 0.000450 NO RMS Force 0.021682 0.000300 NO Maximum Displacement 1.740476 0.001800 NO RMS Displacement 0.603850 0.001200 NO Predicted change in Energy=-7.245238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325500 0.508177 -1.113969 2 1 0 -3.383297 0.430716 -0.870997 3 6 0 -1.421355 0.474466 -0.137020 4 1 0 -1.783315 0.386390 0.887807 5 6 0 0.033306 0.537049 -0.235362 6 1 0 0.543273 0.496128 0.729032 7 6 0 0.753395 0.630394 -1.361808 8 1 0 0.327316 0.671224 -2.353955 9 6 0 -2.068848 0.642762 -2.554058 10 6 0 2.239787 0.684367 -1.312699 11 8 0 -2.835322 0.213126 -3.419895 12 8 0 -1.487567 1.850590 -3.130496 13 8 0 2.953811 0.767954 -2.295749 14 8 0 2.786932 0.632086 -0.035772 15 6 0 4.235354 0.684303 -0.011581 16 1 0 4.503415 0.633546 1.039715 17 1 0 4.649407 -0.164766 -0.555984 18 1 0 4.583415 1.618387 -0.453186 19 6 0 -1.314928 3.004482 -2.304161 20 1 0 -0.257936 3.260022 -2.302339 21 1 0 -1.895537 3.788257 -2.784031 22 1 0 -1.666130 2.845509 -1.290172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088104 0.000000 3 C 1.331557 2.095198 0.000000 4 H 2.077475 2.378087 1.090433 0.000000 5 C 2.517291 3.476855 1.459324 2.141103 0.000000 6 H 3.409788 4.240557 2.147155 2.334580 1.091694 7 C 3.091271 4.170490 2.500790 3.399294 1.340194 8 H 2.932846 4.003206 2.830435 3.878778 2.143101 9 C 1.468959 2.146028 2.507917 3.463191 3.131546 10 C 4.573007 5.646107 3.851005 4.595256 2.459861 11 O 2.379972 2.616200 3.583974 4.437684 4.298279 12 O 2.563316 3.273404 3.295300 4.286970 3.524237 13 O 5.416199 6.504044 4.887568 5.720226 3.581600 14 O 5.226359 6.229757 4.212454 4.669103 2.762484 15 C 6.655155 7.671163 5.661989 6.092785 4.210578 16 H 7.161575 8.117400 6.042591 6.293420 4.649409 17 H 7.029476 8.060903 6.118684 6.615755 4.680141 18 H 7.028678 8.065583 6.120929 6.622034 4.681904 19 C 2.944377 3.599498 3.332988 4.154811 3.490830 20 H 3.641386 4.452145 3.715033 4.556487 3.431005 21 H 3.705793 4.140798 4.267637 5.006764 4.559222 22 H 2.434940 2.992590 2.647927 3.287034 3.054455 6 7 8 9 10 6 H 0.000000 7 C 2.105656 0.000000 8 H 3.095498 1.080540 0.000000 9 C 4.198018 3.063767 2.404673 0.000000 10 C 2.661252 1.488183 2.177598 4.484088 0.000000 11 O 5.358039 4.157971 3.368732 1.233589 5.515349 12 O 4.566709 3.104681 2.299504 1.459116 4.307857 13 O 3.877355 2.394369 2.628920 5.030855 1.217868 14 O 2.374324 2.427683 3.380121 5.469961 1.390196 15 C 3.770329 3.734978 4.556276 6.797712 2.382267 16 H 3.974686 4.453086 5.381284 7.490656 3.265034 17 H 4.352974 4.057159 4.755213 7.055448 2.664565 18 H 4.356588 4.058421 4.756514 7.044013 2.665286 19 C 4.352587 3.286683 2.853689 2.491700 4.359121 20 H 4.179743 2.970240 2.654629 3.192619 3.721828 21 H 5.396992 4.360236 3.852523 3.158649 5.375860 22 H 3.805028 3.281153 3.135757 2.571319 4.463993 11 12 13 14 15 11 O 0.000000 12 O 2.140440 0.000000 13 O 5.923309 4.647014 0.000000 14 O 6.575527 5.416033 2.270200 0.000000 15 C 7.863401 6.621154 2.620454 1.449565 0.000000 16 H 8.597786 7.400251 3.680307 2.025583 1.086120 17 H 8.022839 6.953576 2.602268 2.091508 1.090290 18 H 8.112569 6.639182 2.602669 2.091501 1.090264 19 C 3.368698 1.429720 4.819155 5.253485 6.437763 20 H 4.144324 2.045564 4.065188 4.616773 5.663175 21 H 3.750877 2.010231 5.733832 6.280116 7.410050 22 H 3.582201 2.099652 5.164423 5.128598 6.413511 16 17 18 19 20 16 H 0.000000 17 H 1.790215 0.000000 18 H 1.790270 1.787332 0.000000 19 C 7.117300 6.976643 6.335442 0.000000 20 H 6.382645 6.233854 5.436268 1.087445 0.000000 21 H 8.094432 7.964099 7.219280 1.087054 1.786841 22 H 6.955892 7.034685 6.423643 1.084799 1.783063 21 22 21 H 0.000000 22 H 1.781296 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 2.241447 1.285416 -0.094197 2 1 0 3.161034 1.859840 -0.002733 3 6 0 1.076978 1.853494 0.212961 4 1 0 1.092139 2.884781 0.566885 5 6 0 -0.264747 1.283975 0.141908 6 1 0 -1.052633 1.968755 0.461452 7 6 0 -0.586747 0.049941 -0.269912 8 1 0 0.130403 -0.685198 -0.605818 9 6 0 2.459510 -0.088417 -0.566291 10 6 0 -2.005335 -0.399319 -0.291441 11 8 0 3.424198 -0.419098 -1.260386 12 8 0 2.180007 -1.251198 0.269673 13 8 0 -2.367229 -1.504174 -0.654112 14 8 0 -2.927143 0.547113 0.141203 15 6 0 -4.302110 0.089124 0.110360 16 1 0 -4.888921 0.929074 0.470626 17 1 0 -4.587108 -0.170489 -0.909498 18 1 0 -4.423503 -0.774439 0.764729 19 6 0 1.844053 -1.056456 1.645650 20 1 0 0.861880 -1.491266 1.815390 21 1 0 2.602625 -1.599217 2.203919 22 1 0 1.847122 -0.009536 1.929794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8383759 0.4477832 0.4110971 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 410.2825313131 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988538 0.147944 0.014706 0.026242 Ang= 17.37 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) = -0.184352867673 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9953 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 0.018716938 -0.004506796 -0.003850282 2 1 -0.007426337 -0.000709345 -0.002926480 3 6 0.004939227 -0.001088778 0.005063167 4 1 -0.001453009 -0.000915474 0.007066450 5 6 0.000402230 -0.000211227 -0.003386920 6 1 0.003145234 -0.000127318 0.005237851 7 6 0.009309129 -0.001464665 0.018776324 8 1 0.000878575 0.000740229 -0.008764333 9 6 -0.066049124 0.048848593 -0.052299369 10 6 0.005057709 0.000880701 -0.017436739 11 8 0.036258915 -0.015547104 0.024099594 12 8 0.002508379 -0.030613003 0.016715144 13 8 -0.004899330 -0.000748064 0.012610997 14 8 -0.008106455 0.000267497 -0.006985000 15 6 0.005222057 0.000285785 -0.000433137 16 1 -0.003160334 -0.000442453 0.005049664 17 1 0.000194146 -0.002743740 -0.002337467 18 1 -0.000022761 0.002919135 -0.002001056 19 6 0.003923902 -0.000604977 0.006411419 20 1 0.005049205 0.000269951 -0.001240867 21 1 -0.003270641 0.003740374 -0.003936171 22 1 -0.001217654 0.001770678 0.004567210 ------------------------------------------------------------------- Cartesian Forces: Max 0.066049124 RMS 0.014991526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034029348 RMS 0.008366711 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.97D-02 DEPred=-7.25D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 8.4853D-01 1.9481D+00 Trust test= 9.62D-01 RLast= 6.49D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00573 0.01295 Eigenvalues --- 0.01295 0.01295 0.01307 0.01504 0.01521 Eigenvalues --- 0.01526 0.01571 0.02681 0.02682 0.04626 Eigenvalues --- 0.10155 0.10276 0.10757 0.10803 0.15384 Eigenvalues --- 0.15873 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.16122 0.18905 Eigenvalues --- 0.21590 0.22000 0.22015 0.23172 0.24354 Eigenvalues --- 0.24961 0.25000 0.25022 0.27891 0.28488 Eigenvalues --- 0.29084 0.32715 0.36359 0.37196 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37249 0.37292 0.40495 0.40989 0.41672 Eigenvalues --- 0.46608 0.53932 0.58208 0.74977 0.81712 RFO step: Lambda=-2.36077112D-02 EMin= 2.36767042D-03 Quartic linear search produced a step of 0.15833. Iteration 1 RMS(Cart)= 0.05900502 RMS(Int)= 0.00812908 Iteration 2 RMS(Cart)= 0.01588808 RMS(Int)= 0.00379262 Iteration 3 RMS(Cart)= 0.00023291 RMS(Int)= 0.00378833 Iteration 4 RMS(Cart)= 0.00000260 RMS(Int)= 0.00378833 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00378833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 0.00662 0.00293 0.01622 0.01916 2.07537 R2 2.51628 0.01702 -0.01208 0.04323 0.03115 2.54743 R3 2.77593 0.00231 -0.00710 0.02509 0.01799 2.79392 R4 2.06062 0.00720 0.00378 0.01745 0.02122 2.08184 R5 2.75772 0.00794 -0.02273 0.05887 0.03614 2.79386 R6 2.06300 0.00610 0.00371 0.01403 0.01773 2.08074 R7 2.53260 0.00366 -0.00255 0.01099 0.00844 2.54104 R8 2.04193 0.00773 0.00400 0.01733 0.02133 2.06326 R9 2.81226 -0.00607 0.00052 -0.00726 -0.00675 2.80551 R10 2.33115 -0.03403 -0.01890 -0.04148 -0.06038 2.27077 R11 2.75733 -0.02717 -0.02451 -0.07443 -0.09895 2.65838 R12 2.30144 -0.01310 0.00155 -0.01212 -0.01057 2.29087 R13 2.62709 -0.00848 -0.00133 -0.01394 -0.01527 2.61182 R14 2.70178 0.00807 -0.01092 0.02307 0.01216 2.71394 R15 2.73928 0.00224 0.00018 0.00211 0.00229 2.74157 R16 2.05247 0.00413 0.00121 0.00872 0.00993 2.06240 R17 2.06035 0.00338 0.00116 0.00570 0.00686 2.06721 R18 2.06030 0.00330 0.00114 0.00550 0.00664 2.06694 R19 2.05497 0.00497 0.00104 0.01072 0.01176 2.06674 R20 2.05423 0.00618 0.00133 0.01442 0.01574 2.06998 R21 2.04997 0.00440 0.00171 0.00894 0.01065 2.06063 A1 2.08802 0.00091 0.01152 -0.00674 0.00460 2.09262 A2 1.97717 -0.00832 0.00523 -0.04168 -0.03662 1.94055 A3 2.21799 0.00740 -0.01675 0.04841 0.03148 2.24948 A4 2.05578 -0.00129 0.01750 -0.02419 -0.00677 2.04902 A5 2.24761 0.00459 -0.02980 0.04845 0.01858 2.26620 A6 1.97978 -0.00331 0.01230 -0.02432 -0.01209 1.96769 A7 1.98723 -0.00154 0.00732 -0.00958 -0.00227 1.98496 A8 2.20833 0.00377 -0.02393 0.03912 0.01518 2.22350 A9 2.08762 -0.00224 0.01661 -0.02958 -0.01298 2.07463 A10 2.16822 0.00243 -0.00665 0.01664 0.00999 2.17822 A11 2.10766 0.00389 0.00734 0.01221 0.01955 2.12722 A12 2.00730 -0.00632 -0.00069 -0.02886 -0.02955 1.97775 A13 2.15032 0.00523 0.02141 0.07198 0.07422 2.22454 A14 2.13263 -0.00811 0.00338 0.01842 0.00232 2.13495 A15 1.83231 0.01903 0.01159 0.06407 0.05537 1.88768 A16 2.16692 0.00989 0.00443 0.03198 0.03641 2.20332 A17 2.00650 -0.01184 -0.00554 -0.03767 -0.04321 1.96328 A18 2.10977 0.00195 0.00111 0.00568 0.00679 2.11656 A19 2.08043 0.00791 -0.02608 0.02638 0.00030 2.08073 A20 1.99022 0.00656 0.00389 0.01697 0.02085 2.01108 A21 1.83494 -0.00613 -0.00535 -0.02456 -0.03005 1.80489 A22 1.92099 -0.00056 -0.00001 -0.00557 -0.00567 1.91532 A23 1.92101 -0.00050 0.00001 -0.00514 -0.00522 1.91579 A24 1.93177 0.00281 0.00192 0.01363 0.01540 1.94717 A25 1.93190 0.00285 0.00194 0.01403 0.01581 1.94771 A26 1.92167 0.00123 0.00130 0.00624 0.00748 1.92915 A27 1.88388 -0.00281 -0.00303 -0.01613 -0.01924 1.86464 A28 1.83617 -0.00267 -0.00562 -0.00441 -0.01016 1.82601 A29 1.96370 0.00498 -0.00336 0.02699 0.02359 1.98730 A30 1.92886 0.00032 0.00370 -0.00392 -0.00043 1.92843 A31 1.92576 0.00022 0.00406 -0.00046 0.00360 1.92935 A32 1.92343 -0.00019 0.00413 -0.00259 0.00146 1.92489 D1 -0.01842 -0.00095 0.00109 -0.02343 -0.02249 -0.04091 D2 3.12055 -0.00171 0.00190 -0.04927 -0.04753 3.07302 D3 3.12377 0.00044 0.00116 0.01428 0.01561 3.13937 D4 -0.02044 -0.00031 0.00197 -0.01155 -0.00944 -0.02988 D5 -0.46038 -0.01887 -0.02479 -0.20657 -0.23423 -0.69461 D6 2.00050 0.01710 0.02818 0.09595 0.12665 2.12715 D7 2.68065 -0.02019 -0.02485 -0.24226 -0.26964 2.41101 D8 -1.14166 0.01579 0.02812 0.06026 0.09125 -1.05042 D9 3.13460 0.00024 0.00035 -0.00087 -0.00050 3.13410 D10 -0.01205 0.00003 0.00148 -0.01159 -0.01014 -0.02219 D11 -0.00952 -0.00049 0.00116 -0.02579 -0.02460 -0.03412 D12 3.12702 -0.00070 0.00228 -0.03650 -0.03424 3.09277 D13 0.00009 0.00023 0.00030 0.00426 0.00453 0.00463 D14 -3.14056 0.00012 -0.00036 0.00516 0.00479 -3.13578 D15 3.13637 0.00001 0.00141 -0.00694 -0.00551 3.13085 D16 -0.00429 -0.00010 0.00075 -0.00604 -0.00526 -0.00955 D17 3.14046 0.00013 0.00035 0.00339 0.00377 -3.13896 D18 -0.00110 -0.00002 0.00022 -0.00264 -0.00243 -0.00354 D19 -0.00028 0.00002 -0.00023 0.00420 0.00398 0.00370 D20 3.14134 -0.00013 -0.00036 -0.00184 -0.00222 3.13912 D21 -0.14040 -0.00953 -0.01284 -0.09762 -0.10935 -0.24975 D22 2.42465 0.01826 0.03777 0.16476 0.20142 2.62606 D23 3.14029 -0.00002 0.00002 0.00017 0.00015 3.14044 D24 -0.00128 -0.00016 -0.00010 -0.00564 -0.00570 -0.00698 D25 2.11620 0.00095 0.00037 -0.00344 -0.00325 2.11294 D26 -2.10722 -0.00140 0.00016 -0.01797 -0.01769 -2.12490 D27 -0.01275 -0.00057 -0.00042 -0.00900 -0.00935 -0.02209 D28 -3.14067 0.00003 0.00001 0.00033 0.00033 -3.14034 D29 -1.05973 -0.00043 -0.00082 -0.00042 -0.00115 -1.06088 D30 1.06141 0.00041 0.00081 0.00038 0.00111 1.06253 Item Value Threshold Converged? Maximum Force 0.034029 0.000450 NO RMS Force 0.008367 0.000300 NO Maximum Displacement 0.214073 0.001800 NO RMS Displacement 0.065168 0.001200 NO Predicted change in Energy=-1.983544D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347806 0.544105 -1.095185 2 1 0 -3.405676 0.420453 -0.827318 3 6 0 -1.401480 0.492881 -0.136508 4 1 0 -1.740231 0.364855 0.903935 5 6 0 0.071032 0.551890 -0.254952 6 1 0 0.595966 0.493642 0.711188 7 6 0 0.796344 0.649305 -1.383022 8 1 0 0.378070 0.703198 -2.390112 9 6 0 -2.182131 0.709881 -2.554968 10 6 0 2.280153 0.692313 -1.359911 11 8 0 -2.770618 0.130305 -3.427726 12 8 0 -1.567319 1.842825 -3.118354 13 8 0 3.009653 0.781446 -2.324015 14 8 0 2.791022 0.626190 -0.077381 15 6 0 4.238452 0.662240 0.014244 16 1 0 4.425839 0.598636 1.087528 17 1 0 4.663854 -0.192614 -0.519535 18 1 0 4.612355 1.600842 -0.404767 19 6 0 -1.361199 3.006906 -2.302899 20 1 0 -0.285306 3.203208 -2.297202 21 1 0 -1.894469 3.808486 -2.825352 22 1 0 -1.736830 2.904179 -1.284370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098240 0.000000 3 C 1.348043 2.121148 0.000000 4 H 2.097083 2.402923 1.101664 0.000000 5 C 2.560631 3.525958 1.478446 2.158396 0.000000 6 H 3.454175 4.287832 2.169880 2.347670 1.101079 7 C 3.159050 4.244779 2.531540 3.427141 1.344660 8 H 3.022010 4.103536 2.879195 3.930957 2.162424 9 C 1.478477 2.136728 2.550579 3.504044 3.223628 10 C 4.637893 5.717186 3.884702 4.625550 2.474039 11 O 2.406397 2.692509 3.583032 4.458699 4.280094 12 O 2.527656 3.263670 3.277386 4.288718 3.542567 13 O 5.501702 6.597489 4.932196 5.758003 3.601279 14 O 5.239296 6.245303 4.195038 4.643655 2.726793 15 C 6.680089 7.694114 5.644488 6.051830 4.177564 16 H 7.116845 8.064181 5.955426 6.173231 4.557278 17 H 7.073719 8.098636 6.115954 6.584021 4.660290 18 H 7.073699 8.115461 6.120928 6.602705 4.663300 19 C 2.915022 3.612058 3.318915 4.172275 3.503210 20 H 3.573454 4.431816 3.641472 4.518886 3.365598 21 H 3.722254 4.213627 4.297227 5.078382 4.590814 22 H 2.445205 3.027017 2.691543 3.352141 3.140275 6 7 8 9 10 6 H 0.000000 7 C 2.109526 0.000000 8 H 3.116000 1.091828 0.000000 9 C 4.293292 3.201318 2.565511 0.000000 10 C 2.676827 1.484612 2.163181 4.619572 0.000000 11 O 5.347571 4.144079 3.364385 1.201637 5.486529 12 O 4.600597 3.165876 2.369309 1.406755 4.383930 13 O 3.888595 2.408665 2.633576 5.197411 1.212275 14 O 2.336168 2.384109 3.343202 5.556770 1.382115 15 C 3.712393 3.714920 4.548094 6.915707 2.392518 16 H 3.849751 4.390834 5.337542 7.546219 3.256179 17 H 4.305036 4.051182 4.761248 7.198958 2.677939 18 H 4.313077 4.052697 4.761989 7.182076 2.678973 19 C 4.385397 3.325574 2.887859 2.452303 4.416561 20 H 4.143524 2.920292 2.588194 3.143416 3.710079 21 H 5.449548 4.393314 3.872554 3.123654 5.411610 22 H 3.903188 3.392809 3.246503 2.574423 4.586306 11 12 13 14 15 11 O 0.000000 12 O 2.115742 0.000000 13 O 5.920616 4.765100 0.000000 14 O 6.511725 5.451868 2.262580 0.000000 15 C 7.826697 6.701786 2.644166 1.450775 0.000000 16 H 8.508575 7.426668 3.698328 2.007585 1.091374 17 H 7.989570 7.051553 2.634639 2.091277 1.093920 18 H 8.112279 6.753554 2.631270 2.091502 1.093776 19 C 3.395075 1.436154 4.904841 5.278416 6.497900 20 H 4.110668 2.041688 4.089303 4.586112 5.680114 21 H 3.828774 2.014125 5.784870 6.295410 7.454857 22 H 3.654732 2.125724 5.302448 5.210326 6.512809 16 17 18 19 20 16 H 0.000000 17 H 1.807036 0.000000 18 H 1.807249 1.797862 0.000000 19 C 7.126329 7.051140 6.423650 0.000000 20 H 6.358858 6.259863 5.489624 1.093669 0.000000 21 H 8.096917 8.021047 7.285032 1.095384 1.798530 22 H 6.994278 7.151493 6.540990 1.090437 1.795040 21 22 21 H 0.000000 22 H 1.793669 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 2.262879 1.291564 -0.088936 2 1 0 3.173816 1.903588 -0.047067 3 6 0 1.066082 1.848396 0.184622 4 1 0 1.056635 2.908799 0.483151 5 6 0 -0.289046 1.260840 0.119772 6 1 0 -1.089135 1.959065 0.410830 7 6 0 -0.621460 0.014490 -0.259997 8 1 0 0.089787 -0.751191 -0.576141 9 6 0 2.568627 -0.093813 -0.505043 10 6 0 -2.032176 -0.447340 -0.285800 11 8 0 3.351121 -0.448707 -1.345094 12 8 0 2.246535 -1.207123 0.292300 13 8 0 -2.419753 -1.549159 -0.610441 14 8 0 -2.917085 0.533644 0.120216 15 6 0 -4.314967 0.145498 0.116134 16 1 0 -4.828452 1.044928 0.460312 17 1 0 -4.619499 -0.128043 -0.898311 18 1 0 -4.468101 -0.692792 0.801820 19 6 0 1.889217 -1.003990 1.668381 20 1 0 0.882435 -1.411162 1.797653 21 1 0 2.617589 -1.595623 2.233456 22 1 0 1.923441 0.039312 1.983665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8240504 0.4415436 0.4068977 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 409.3568834148 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010767 -0.002529 -0.000327 Ang= 1.27 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) = -0.202955947980 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9948 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 0.019337797 -0.002142584 0.006707884 2 1 -0.000963602 0.000691034 -0.000130102 3 6 0.000894145 -0.001201404 -0.010362210 4 1 0.000585566 -0.000298656 0.000010096 5 6 -0.007337903 0.000420554 -0.006246383 6 1 -0.000521495 0.000209432 0.001022194 7 6 -0.001476582 -0.001098451 0.012717786 8 1 -0.001185206 0.000251486 -0.002547726 9 6 -0.015416579 0.025867713 -0.008987383 10 6 0.000182037 0.000642060 -0.009607735 11 8 -0.001773940 -0.026772256 -0.002716838 12 8 0.005650340 -0.002052319 0.014036266 13 8 -0.002268299 -0.000396230 0.005354619 14 8 -0.002761700 0.000028261 -0.001249266 15 6 0.003037615 0.000062381 0.000521466 16 1 -0.001015851 -0.000174345 0.001895079 17 1 0.000075744 -0.000681819 -0.000765136 18 1 0.000016884 0.000731756 -0.000679855 19 6 0.004313723 0.004740816 0.002339566 20 1 0.001847163 0.000029108 -0.000441589 21 1 -0.000762836 0.001188607 -0.001319031 22 1 -0.000457021 -0.000045144 0.000448297 ------------------------------------------------------------------- Cartesian Forces: Max 0.026772256 RMS 0.006693456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023681949 RMS 0.005301408 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.86D-02 DEPred=-1.98D-02 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 1.4270D+00 1.4952D+00 Trust test= 9.38D-01 RLast= 4.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.00563 0.01288 Eigenvalues --- 0.01295 0.01295 0.01295 0.01510 0.01515 Eigenvalues --- 0.01552 0.01595 0.02680 0.02681 0.04030 Eigenvalues --- 0.10053 0.10352 0.10872 0.10932 0.13304 Eigenvalues --- 0.15820 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16054 0.16148 0.18118 Eigenvalues --- 0.19587 0.22002 0.22037 0.22352 0.24912 Eigenvalues --- 0.24954 0.25000 0.25033 0.27504 0.28473 Eigenvalues --- 0.28606 0.32864 0.36797 0.37189 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.37248 0.37305 0.40726 0.41029 0.41461 Eigenvalues --- 0.48166 0.53959 0.61520 0.78649 0.87057 RFO step: Lambda=-9.86120743D-03 EMin= 2.36771366D-03 Quartic linear search produced a step of 0.35292. Iteration 1 RMS(Cart)= 0.12427091 RMS(Int)= 0.00917777 Iteration 2 RMS(Cart)= 0.02006798 RMS(Int)= 0.00277257 Iteration 3 RMS(Cart)= 0.00031139 RMS(Int)= 0.00276168 Iteration 4 RMS(Cart)= 0.00000258 RMS(Int)= 0.00276168 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00276168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07537 0.00082 0.00676 0.00128 0.00804 2.08341 R2 2.54743 -0.01528 0.01099 -0.03469 -0.02370 2.52374 R3 2.79392 -0.00372 0.00635 -0.00434 0.00201 2.79593 R4 2.08184 -0.00014 0.00749 -0.00199 0.00550 2.08734 R5 2.79386 -0.01324 0.01275 -0.04577 -0.03301 2.76085 R6 2.08074 0.00064 0.00626 0.00036 0.00662 2.08735 R7 2.54104 -0.00769 0.00298 -0.01611 -0.01313 2.52791 R8 2.06326 0.00282 0.00753 0.00755 0.01508 2.07833 R9 2.80551 -0.00280 -0.00238 0.00247 0.00009 2.80560 R10 2.27077 0.01575 -0.02131 0.02148 0.00017 2.27093 R11 2.65838 0.00171 -0.03492 -0.01205 -0.04697 2.61141 R12 2.29087 -0.00565 -0.00373 -0.00173 -0.00546 2.28541 R13 2.61182 -0.00050 -0.00539 0.00628 0.00089 2.61271 R14 2.71394 0.00609 0.00429 0.01438 0.01867 2.73261 R15 2.74157 0.00217 0.00081 0.00292 0.00373 2.74529 R16 2.06240 0.00170 0.00350 0.00319 0.00669 2.06909 R17 2.06721 0.00094 0.00242 -0.00034 0.00209 2.06930 R18 2.06694 0.00089 0.00234 -0.00048 0.00186 2.06880 R19 2.06674 0.00182 0.00415 0.00311 0.00726 2.07400 R20 2.06998 0.00187 0.00556 0.00362 0.00917 2.07915 R21 2.06063 0.00058 0.00376 -0.00073 0.00304 2.06366 A1 2.09262 0.00197 0.00162 0.00560 0.00699 2.09961 A2 1.94055 0.00109 -0.01293 0.01584 0.00269 1.94324 A3 2.24948 -0.00308 0.01111 -0.02209 -0.01121 2.23827 A4 2.04902 0.00344 -0.00239 0.01874 0.01633 2.06534 A5 2.26620 -0.00573 0.00656 -0.03642 -0.02989 2.23631 A6 1.96769 0.00229 -0.00427 0.01781 0.01351 1.98120 A7 1.98496 0.00139 -0.00080 0.01135 0.01055 1.99551 A8 2.22350 -0.00470 0.00536 -0.02958 -0.02423 2.19927 A9 2.07463 0.00332 -0.00458 0.01828 0.01369 2.08833 A10 2.17822 -0.00149 0.00353 -0.01698 -0.01345 2.16476 A11 2.12722 0.00275 0.00690 0.01530 0.02220 2.14942 A12 1.97775 -0.00126 -0.01043 0.00168 -0.00875 1.96900 A13 2.22454 -0.00863 0.02620 -0.01224 -0.00047 2.22407 A14 2.13495 -0.01182 0.00082 -0.03569 -0.04923 2.08572 A15 1.88768 0.02368 0.01954 0.07984 0.08505 1.97272 A16 2.20332 0.00395 0.01285 0.01335 0.02619 2.22952 A17 1.96328 -0.00465 -0.01525 -0.01509 -0.03034 1.93294 A18 2.11656 0.00070 0.00240 0.00177 0.00416 2.12072 A19 2.08073 0.01201 0.00011 0.03377 0.03387 2.11460 A20 2.01108 0.00404 0.00736 0.01235 0.01971 2.03079 A21 1.80489 -0.00188 -0.01060 -0.00456 -0.01525 1.78964 A22 1.91532 -0.00018 -0.00200 -0.00350 -0.00557 1.90974 A23 1.91579 -0.00017 -0.00184 -0.00341 -0.00532 1.91047 A24 1.94717 0.00090 0.00543 0.00505 0.01038 1.95755 A25 1.94771 0.00094 0.00558 0.00542 0.01091 1.95862 A26 1.92915 0.00024 0.00264 0.00040 0.00299 1.93214 A27 1.86464 -0.00071 -0.00679 -0.00529 -0.01210 1.85254 A28 1.82601 -0.00057 -0.00359 0.00389 0.00027 1.82628 A29 1.98730 0.00023 0.00833 -0.00701 0.00132 1.98861 A30 1.92843 0.00010 -0.00015 0.00089 0.00067 1.92910 A31 1.92935 0.00055 0.00127 0.00408 0.00535 1.93471 A32 1.92489 0.00031 0.00052 0.00322 0.00373 1.92862 D1 -0.04091 -0.00006 -0.00794 -0.00157 -0.00958 -0.05050 D2 3.07302 -0.00002 -0.01678 0.00551 -0.01135 3.06167 D3 3.13937 0.00062 0.00551 0.02149 0.02708 -3.11673 D4 -0.02988 0.00067 -0.00333 0.02857 0.02531 -0.00457 D5 -0.69461 -0.00975 -0.08266 -0.14561 -0.22760 -0.92221 D6 2.12715 0.00825 0.04470 0.00603 0.04988 2.17703 D7 2.41101 -0.01036 -0.09516 -0.16715 -0.26146 2.14955 D8 -1.05042 0.00764 0.03220 -0.01551 0.01601 -1.03440 D9 3.13410 -0.00016 -0.00018 -0.01270 -0.01287 3.12123 D10 -0.02219 -0.00007 -0.00358 -0.00833 -0.01192 -0.03411 D11 -0.03412 -0.00009 -0.00868 -0.00582 -0.01449 -0.04861 D12 3.09277 -0.00001 -0.01209 -0.00145 -0.01353 3.07924 D13 0.00463 0.00009 0.00160 -0.00017 0.00142 0.00605 D14 -3.13578 0.00006 0.00169 0.00087 0.00255 -3.13323 D15 3.13085 0.00016 -0.00195 0.00431 0.00237 3.13323 D16 -0.00955 0.00012 -0.00186 0.00535 0.00350 -0.00605 D17 -3.13896 0.00003 0.00133 0.00196 0.00329 -3.13567 D18 -0.00354 0.00008 -0.00086 0.00738 0.00652 0.00299 D19 0.00370 0.00000 0.00141 0.00290 0.00431 0.00801 D20 3.13912 0.00005 -0.00078 0.00833 0.00754 -3.13652 D21 -0.24975 -0.00248 -0.03859 0.01710 -0.02379 -0.27354 D22 2.62606 0.00840 0.07108 0.13206 0.20544 2.83150 D23 3.14044 -0.00011 0.00005 -0.00677 -0.00672 3.13372 D24 -0.00698 -0.00005 -0.00201 -0.00160 -0.00361 -0.01059 D25 2.11294 0.00002 -0.00115 -0.01222 -0.01344 2.09951 D26 -2.12490 -0.00045 -0.00624 -0.01174 -0.01793 -2.14283 D27 -0.02209 -0.00031 -0.00330 -0.00913 -0.01241 -0.03451 D28 -3.14034 0.00001 0.00012 0.00010 0.00021 -3.14013 D29 -1.06088 -0.00005 -0.00040 0.00183 0.00147 -1.05940 D30 1.06253 0.00003 0.00039 -0.00211 -0.00176 1.06076 Item Value Threshold Converged? Maximum Force 0.023682 0.000450 NO RMS Force 0.005301 0.000300 NO Maximum Displacement 0.540603 0.001800 NO RMS Displacement 0.122393 0.001200 NO Predicted change in Energy=-6.909880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343005 0.561967 -1.100576 2 1 0 -3.413314 0.426246 -0.873610 3 6 0 -1.435247 0.512559 -0.122259 4 1 0 -1.789708 0.382103 0.915731 5 6 0 0.019749 0.576841 -0.237613 6 1 0 0.555140 0.535196 0.727644 7 6 0 0.715300 0.662917 -1.377032 8 1 0 0.257443 0.701069 -2.376274 9 6 0 -2.114508 0.699875 -2.555846 10 6 0 2.198419 0.714265 -1.421005 11 8 0 -2.484544 -0.040924 -3.426729 12 8 0 -1.444642 1.808447 -3.037500 13 8 0 2.907643 0.797418 -2.397073 14 8 0 2.728549 0.657193 -0.145366 15 6 0 4.177626 0.688851 -0.047148 16 1 0 4.343935 0.631695 1.033555 17 1 0 4.597306 -0.173404 -0.575790 18 1 0 4.551834 1.624625 -0.474698 19 6 0 -1.257184 2.984305 -2.216993 20 1 0 -0.172386 3.128849 -2.134208 21 1 0 -1.712410 3.802246 -2.795148 22 1 0 -1.716324 2.912835 -1.228742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102495 0.000000 3 C 1.335504 2.117718 0.000000 4 H 2.098567 2.416565 1.104574 0.000000 5 C 2.515459 3.494724 1.460976 2.154591 0.000000 6 H 3.426711 4.280713 2.164367 2.357356 1.104580 7 C 3.072434 4.165921 2.494376 3.407445 1.337713 8 H 2.899842 3.975926 2.825123 3.889713 2.155412 9 C 1.479540 2.142822 2.533540 3.501188 3.153473 10 C 4.555261 5.645719 3.864059 4.634202 2.483124 11 O 2.407177 2.756679 3.510967 4.417998 4.101656 12 O 2.472336 3.235517 3.190305 4.216819 3.391263 13 O 5.413469 6.512542 4.910867 5.763008 3.612734 14 O 5.161604 6.189197 4.166371 4.649328 2.711561 15 C 6.606394 7.640312 5.616143 6.052298 4.163744 16 H 7.019583 7.990895 5.894832 6.139850 4.507489 17 H 6.998864 8.038552 6.088344 6.582338 4.650942 18 H 7.004268 8.064665 6.099675 6.610016 4.657666 19 C 2.879777 3.605169 3.244865 4.107188 3.368143 20 H 3.516940 4.404178 3.533799 4.411629 3.185394 21 H 3.710611 4.240608 4.247728 5.047175 4.465937 22 H 2.436337 3.031339 2.657938 3.317944 3.074598 6 7 8 9 10 6 H 0.000000 7 C 2.114622 0.000000 8 H 3.122570 1.099806 0.000000 9 C 4.235025 3.065743 2.378739 0.000000 10 C 2.710928 1.484659 2.163354 4.459754 0.000000 11 O 5.179808 3.864667 3.028613 1.201727 5.150085 12 O 4.449337 2.955460 2.135556 1.381899 4.133059 13 O 3.920062 2.421764 2.652032 5.025607 1.209388 14 O 2.345365 2.360128 3.329451 5.409938 1.382588 15 C 3.707603 3.709038 4.559914 6.773820 2.409438 16 H 3.802350 4.356477 5.322703 7.389177 3.261123 17 H 4.305829 4.051098 4.779211 7.052070 2.693883 18 H 4.313473 4.056856 4.786516 7.044604 2.694960 19 C 4.237162 3.159917 2.744565 2.463422 4.210448 20 H 3.930207 2.728026 2.477391 3.138397 3.458264 21 H 5.312764 4.214287 3.697712 3.137460 5.168991 22 H 3.826246 3.316160 3.178758 2.610929 4.493984 11 12 13 14 15 11 O 0.000000 12 O 2.157097 0.000000 13 O 5.553259 4.513835 0.000000 14 O 6.199278 5.206279 2.263166 0.000000 15 C 7.505907 6.465725 2.673348 1.452747 0.000000 16 H 8.183806 7.173971 3.722849 1.999994 1.094917 17 H 7.635313 6.818569 2.667307 2.089835 1.095024 18 H 7.810195 6.523761 2.661420 2.090156 1.094762 19 C 3.481650 1.446034 4.707514 5.058968 6.286056 20 H 4.130878 2.044024 3.871853 4.298837 5.406664 21 H 3.970521 2.026244 5.525607 6.052670 7.206750 22 H 3.761117 2.136607 5.217380 5.100835 6.409440 16 17 18 19 20 16 H 0.000000 17 H 1.817243 0.000000 18 H 1.817680 1.801442 0.000000 19 C 6.890092 6.851258 6.215224 0.000000 20 H 6.055382 6.006955 5.228280 1.097513 0.000000 21 H 7.835220 7.780993 7.026184 1.100237 1.806095 22 H 6.859179 7.057843 6.443436 1.092043 1.802853 21 22 21 H 0.000000 22 H 1.801304 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 2.294003 1.238629 -0.123405 2 1 0 3.238309 1.807525 -0.135134 3 6 0 1.135817 1.860224 0.112806 4 1 0 1.157826 2.940531 0.342013 5 6 0 -0.212639 1.299045 0.078174 6 1 0 -1.011594 2.018225 0.332239 7 6 0 -0.532412 0.039573 -0.239553 8 1 0 0.202508 -0.732271 -0.511074 9 6 0 2.516195 -0.180851 -0.476596 10 6 0 -1.929633 -0.461802 -0.264250 11 8 0 3.080879 -0.612682 -1.445514 12 8 0 2.089578 -1.171814 0.386905 13 8 0 -2.311040 -1.577795 -0.532032 14 8 0 -2.816539 0.542564 0.076630 15 6 0 -4.224691 0.185406 0.081036 16 1 0 -4.707088 1.124049 0.372732 17 1 0 -4.521635 -0.137162 -0.922384 18 1 0 -4.396332 -0.612493 0.810693 19 6 0 1.740912 -0.870659 1.757581 20 1 0 0.691529 -1.168685 1.878041 21 1 0 2.397050 -1.516707 2.359765 22 1 0 1.881099 0.177411 2.030444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7762423 0.4722234 0.4356022 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 413.5060737443 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999510 0.030285 0.000455 0.007887 Ang= 3.59 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) = -0.208959019905 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9947 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 -0.006027850 -0.002763467 -0.000773521 2 1 0.000756780 0.001549264 0.000116284 3 6 -0.000725485 -0.002481363 0.002864265 4 1 0.000466257 -0.000140850 -0.001220598 5 6 0.002721716 0.000237999 0.002979868 6 1 -0.000359156 0.000184033 -0.000788901 7 6 0.006368504 -0.000773750 0.000483703 8 1 0.002768811 -0.000961586 -0.000908615 9 6 -0.002287192 0.005157529 0.001795523 10 6 -0.001300563 -0.000370145 -0.003180457 11 8 -0.002429874 -0.011166334 -0.002739691 12 8 0.000869079 0.010143955 0.000468018 13 8 -0.001689023 -0.000000216 0.003223558 14 8 -0.000410853 0.000123484 -0.000264459 15 6 -0.000160952 0.000036176 -0.000079820 16 1 0.000151895 -0.000006314 -0.000156029 17 1 0.000241134 0.000049118 0.000098439 18 1 0.000253052 -0.000081377 0.000086988 19 6 0.000842483 0.003361226 -0.000394099 20 1 -0.000222876 -0.000358922 -0.000554048 21 1 0.000359943 -0.001429267 -0.000181201 22 1 -0.000185828 -0.000309193 -0.000875208 ------------------------------------------------------------------- Cartesian Forces: Max 0.011166334 RMS 0.002612775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016227263 RMS 0.004182391 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.00D-03 DEPred=-6.91D-03 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 2.4000D+00 1.3095D+00 Trust test= 8.69D-01 RLast= 4.37D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00237 0.00238 0.00555 0.01277 Eigenvalues --- 0.01295 0.01295 0.01295 0.01513 0.01516 Eigenvalues --- 0.01566 0.01588 0.02662 0.02681 0.04016 Eigenvalues --- 0.10055 0.10290 0.10456 0.11023 0.11075 Eigenvalues --- 0.15982 0.15993 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16049 0.16073 0.16268 0.17431 Eigenvalues --- 0.22002 0.22012 0.22233 0.24597 0.24948 Eigenvalues --- 0.25001 0.25066 0.25933 0.27494 0.28460 Eigenvalues --- 0.28623 0.36749 0.37124 0.37222 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37246 Eigenvalues --- 0.37279 0.38162 0.40727 0.41062 0.41509 Eigenvalues --- 0.46801 0.53982 0.67797 0.79366 0.84339 RFO step: Lambda=-8.72436288D-03 EMin= 1.93180515D-03 Quartic linear search produced a step of -0.05081. Iteration 1 RMS(Cart)= 0.30541041 RMS(Int)= 0.02863002 Iteration 2 RMS(Cart)= 0.08946365 RMS(Int)= 0.00215936 Iteration 3 RMS(Cart)= 0.00366546 RMS(Int)= 0.00033104 Iteration 4 RMS(Cart)= 0.00000685 RMS(Int)= 0.00033101 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08341 -0.00090 -0.00041 0.00433 0.00392 2.08734 R2 2.52374 0.00811 0.00120 -0.01504 -0.01384 2.50990 R3 2.79593 0.00247 -0.00010 -0.00565 -0.00575 2.79018 R4 2.08734 -0.00128 -0.00028 0.00230 0.00202 2.08937 R5 2.76085 0.00836 0.00168 -0.02195 -0.02027 2.74057 R6 2.08735 -0.00087 -0.00034 0.00455 0.00421 2.09157 R7 2.52791 0.00370 0.00067 -0.00683 -0.00617 2.52174 R8 2.07833 -0.00036 -0.00077 0.00752 0.00676 2.08509 R9 2.80560 -0.00291 0.00000 -0.00793 -0.00793 2.79767 R10 2.27093 0.00962 -0.00001 0.00896 0.00895 2.27988 R11 2.61141 0.01049 0.00239 -0.00678 -0.00439 2.60702 R12 2.28541 -0.00359 0.00028 -0.00887 -0.00859 2.27682 R13 2.61271 -0.00027 -0.00005 -0.00119 -0.00123 2.61148 R14 2.73261 -0.00001 -0.00095 0.00405 0.00310 2.73571 R15 2.74529 0.00048 -0.00019 0.00480 0.00461 2.74991 R16 2.06909 -0.00013 -0.00034 0.00473 0.00439 2.07349 R17 2.06930 0.00001 -0.00011 0.00277 0.00267 2.07196 R18 2.06880 -0.00002 -0.00009 0.00260 0.00251 2.07131 R19 2.07400 -0.00031 -0.00037 0.00430 0.00393 2.07793 R20 2.07915 -0.00112 -0.00047 0.00343 0.00296 2.08211 R21 2.06366 -0.00069 -0.00015 0.00067 0.00051 2.06418 A1 2.09961 -0.00538 -0.00036 -0.01609 -0.01643 2.08317 A2 1.94324 -0.00464 -0.00014 -0.01553 -0.01566 1.92758 A3 2.23827 0.01003 0.00057 0.03127 0.03185 2.27012 A4 2.06534 -0.00802 -0.00083 -0.01753 -0.01842 2.04693 A5 2.23631 0.01623 0.00152 0.04377 0.04524 2.28155 A6 1.98120 -0.00822 -0.00069 -0.02674 -0.02748 1.95372 A7 1.99551 -0.00591 -0.00054 -0.02344 -0.02412 1.97139 A8 2.19927 0.01199 0.00123 0.02926 0.03035 2.22961 A9 2.08833 -0.00610 -0.00070 -0.00620 -0.00704 2.08129 A10 2.16476 0.00384 0.00068 0.00821 0.00885 2.17362 A11 2.14942 -0.00178 -0.00113 0.00999 0.00882 2.15824 A12 1.96900 -0.00206 0.00044 -0.01824 -0.01783 1.95117 A13 2.22407 -0.00882 0.00002 -0.03625 -0.03704 2.18703 A14 2.08572 0.00462 0.00250 -0.02205 -0.02043 2.06529 A15 1.97272 0.00418 -0.00432 0.06198 0.05674 2.02946 A16 2.22952 0.00063 -0.00133 0.01928 0.01793 2.24745 A17 1.93294 -0.00006 0.00154 -0.02056 -0.01903 1.91391 A18 2.12072 -0.00057 -0.00021 0.00125 0.00102 2.12174 A19 2.11460 0.00749 -0.00172 0.03834 0.03661 2.15121 A20 2.03079 0.00000 -0.00100 0.01567 0.01467 2.04546 A21 1.78964 0.00013 0.00077 -0.01159 -0.01083 1.77881 A22 1.90974 0.00031 0.00028 -0.00132 -0.00105 1.90870 A23 1.91047 0.00036 0.00027 -0.00096 -0.00070 1.90977 A24 1.95755 -0.00026 -0.00053 0.00543 0.00489 1.96244 A25 1.95862 -0.00023 -0.00055 0.00593 0.00536 1.96398 A26 1.93214 -0.00025 -0.00015 0.00133 0.00118 1.93331 A27 1.85254 -0.00047 0.00061 -0.01274 -0.01219 1.84035 A28 1.82628 -0.00145 -0.00001 -0.01381 -0.01390 1.81238 A29 1.98861 -0.00033 -0.00007 -0.00553 -0.00564 1.98297 A30 1.92910 0.00047 -0.00003 0.00770 0.00757 1.93667 A31 1.93471 0.00094 -0.00027 0.01284 0.01253 1.94723 A32 1.92862 0.00069 -0.00019 0.00969 0.00944 1.93806 D1 -0.05050 -0.00183 0.00049 -0.03776 -0.03726 -0.08776 D2 3.06167 -0.00264 0.00058 -0.06063 -0.06006 3.00162 D3 -3.11673 -0.00188 -0.00138 -0.03074 -0.03212 3.13433 D4 -0.00457 -0.00270 -0.00129 -0.05361 -0.05491 -0.05947 D5 -0.92221 -0.00374 0.01156 -0.35564 -0.34336 -1.26557 D6 2.17703 -0.00422 -0.00253 -0.23863 -0.24187 1.93516 D7 2.14955 -0.00378 0.01329 -0.36238 -0.34839 1.80116 D8 -1.03440 -0.00426 -0.00081 -0.24537 -0.24690 -1.28130 D9 3.12123 -0.00079 0.00065 -0.09979 -0.09920 3.02203 D10 -0.03411 -0.00184 0.00061 -0.13232 -0.13167 -0.16578 D11 -0.04861 -0.00159 0.00074 -0.12168 -0.12099 -0.16960 D12 3.07924 -0.00265 0.00069 -0.15421 -0.15345 2.92579 D13 0.00605 -0.00014 -0.00007 -0.00070 -0.00078 0.00527 D14 -3.13323 0.00040 -0.00013 0.01777 0.01775 -3.11548 D15 3.13323 -0.00124 -0.00012 -0.03492 -0.03514 3.09809 D16 -0.00605 -0.00070 -0.00018 -0.01644 -0.01662 -0.02266 D17 -3.13567 -0.00008 -0.00017 0.00324 0.00316 -3.13251 D18 0.00299 -0.00029 -0.00033 -0.00775 -0.00804 -0.00505 D19 0.00801 0.00040 -0.00022 0.01982 0.01957 0.02758 D20 -3.13652 0.00018 -0.00038 0.00883 0.00837 -3.12815 D21 -0.27354 -0.00075 0.00121 -0.02470 -0.02501 -0.29855 D22 2.83150 -0.00148 -0.01044 0.07427 0.06535 2.89686 D23 3.13372 0.00006 0.00034 0.00134 0.00163 3.13535 D24 -0.01059 -0.00014 0.00018 -0.00882 -0.00858 -0.01918 D25 2.09951 0.00017 0.00068 -0.00806 -0.00743 2.09208 D26 -2.14283 -0.00017 0.00091 -0.01128 -0.01033 -2.15317 D27 -0.03451 -0.00048 0.00063 -0.01177 -0.01113 -0.04564 D28 -3.14013 0.00002 -0.00001 0.00019 0.00018 -3.13996 D29 -1.05940 -0.00007 -0.00007 -0.00027 -0.00034 -1.05974 D30 1.06076 0.00005 0.00009 -0.00007 0.00001 1.06078 Item Value Threshold Converged? Maximum Force 0.016227 0.000450 NO RMS Force 0.004182 0.000300 NO Maximum Displacement 1.418409 0.001800 NO RMS Displacement 0.376597 0.001200 NO Predicted change in Energy=-6.402460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207845 0.641074 -1.127572 2 1 0 -3.265327 0.487890 -0.847673 3 6 0 -1.268955 0.565859 -0.191145 4 1 0 -1.604977 0.434626 0.853994 5 6 0 0.177280 0.569849 -0.298898 6 1 0 0.683243 0.614236 0.684495 7 6 0 0.914111 0.478719 -1.407739 8 1 0 0.501766 0.389549 -2.427284 9 6 0 -2.081701 0.820938 -2.587635 10 6 0 2.394454 0.460055 -1.409972 11 8 0 -2.208499 -0.051524 -3.411213 12 8 0 -1.726101 2.065208 -3.065727 13 8 0 3.146669 0.389872 -2.348532 14 8 0 2.862574 0.556598 -0.113326 15 6 0 4.305423 0.545382 0.075435 16 1 0 4.391959 0.630459 1.165946 17 1 0 4.714377 -0.398325 -0.304495 18 1 0 4.748254 1.399994 -0.448919 19 6 0 -1.816697 3.274877 -2.275627 20 1 0 -0.791361 3.668830 -2.224685 21 1 0 -2.462999 3.934477 -2.876618 22 1 0 -2.235974 3.116528 -1.279492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104571 0.000000 3 C 1.328182 2.103000 0.000000 4 H 2.081508 2.378081 1.105645 0.000000 5 C 2.525984 3.487035 1.450249 2.126943 0.000000 6 H 3.412139 4.237300 2.140131 2.301509 1.106811 7 C 3.138704 4.216807 2.500694 3.385733 1.334449 8 H 3.015709 4.086053 2.857770 3.899639 2.160515 9 C 1.476498 2.130577 2.543381 3.495900 3.225579 10 C 4.614507 5.687713 3.862292 4.595829 2.482419 11 O 2.386359 2.824816 3.410680 4.335040 3.970460 12 O 2.452892 3.126805 3.274179 4.247079 3.676180 13 O 5.497697 6.586037 4.917624 5.730299 3.612570 14 O 5.171555 6.172128 4.132272 4.572702 2.691731 15 C 6.624126 7.627037 5.580786 5.962488 4.145153 16 H 6.986970 7.918903 5.821668 6.008237 4.462395 17 H 7.048046 8.047117 6.061580 6.478437 4.639250 18 H 7.030209 8.075173 6.080216 6.556910 4.648166 19 C 2.899645 3.450344 3.461771 4.231592 3.898792 20 H 3.518152 4.258527 3.740563 4.538757 3.774998 21 H 3.737749 4.079131 4.470469 5.186774 4.993640 22 H 2.480271 2.855832 2.936926 3.484611 3.642929 6 7 8 9 10 6 H 0.000000 7 C 2.109291 0.000000 8 H 3.125153 1.103381 0.000000 9 C 4.288878 3.237925 2.624140 0.000000 10 C 2.709024 1.480462 2.149922 4.642531 0.000000 11 O 5.057690 3.747767 2.916881 1.206462 5.045181 12 O 4.687688 3.498084 2.859866 1.379576 4.721971 13 O 3.913830 2.424315 2.646076 5.251557 1.204843 14 O 2.321492 2.340530 3.309943 5.535155 1.381937 15 C 3.673675 3.702060 4.555842 6.925549 2.421884 16 H 3.739871 4.329239 5.301221 7.485582 3.264111 17 H 4.272402 4.053193 4.782580 7.272276 2.709416 18 H 4.292593 4.058169 4.792451 7.180369 2.710624 19 C 4.700109 4.003628 3.704508 2.487848 5.138712 20 H 4.468594 3.708483 3.530851 3.147570 4.594498 21 H 5.796927 5.050222 4.643086 3.150083 6.149594 22 H 4.317468 4.110659 4.031012 2.646653 5.339919 11 12 13 14 15 11 O 0.000000 12 O 2.198323 0.000000 13 O 5.477404 5.202405 0.000000 14 O 6.079610 5.661141 2.259348 0.000000 15 C 7.412435 6.968218 2.691191 1.455187 0.000000 16 H 8.061113 7.576030 3.736333 1.995247 1.097242 17 H 7.595931 7.427863 2.693890 2.092271 1.096436 18 H 7.699253 7.014804 2.682154 2.092780 1.096087 19 C 3.536666 1.447675 5.741391 5.827534 7.103379 20 H 4.154175 2.037817 5.125914 5.243574 6.404974 21 H 4.029736 2.018155 6.656687 6.885316 8.124785 22 H 3.818579 2.134451 6.127834 5.823090 7.157967 16 17 18 19 20 16 H 0.000000 17 H 1.823334 0.000000 18 H 1.823984 1.804427 0.000000 19 C 7.575274 7.748076 7.067576 0.000000 20 H 6.898905 7.109292 6.244061 1.099594 0.000000 21 H 8.616804 8.769476 8.019944 1.101803 1.813824 22 H 7.489339 7.849343 7.239874 1.092316 1.812549 21 22 21 H 0.000000 22 H 1.808699 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 2.169823 1.205321 -0.397912 2 1 0 3.055128 1.841529 -0.575536 3 6 0 0.992928 1.776575 -0.168445 4 1 0 0.972831 2.878642 -0.081872 5 6 0 -0.333504 1.200275 -0.060388 6 1 0 -1.098514 1.934422 0.257131 7 6 0 -0.706432 -0.049834 -0.341293 8 1 0 -0.025669 -0.839601 -0.702234 9 6 0 2.520052 -0.220640 -0.552908 10 6 0 -2.100349 -0.535447 -0.227518 11 8 0 2.748453 -0.772617 -1.601100 12 8 0 2.528223 -1.018864 0.572258 13 8 0 -2.535733 -1.637213 -0.447060 14 8 0 -2.915902 0.490740 0.210163 15 6 0 -4.330962 0.192613 0.372330 16 1 0 -4.727489 1.155992 0.716723 17 1 0 -4.751296 -0.111802 -0.593497 18 1 0 -4.452958 -0.602180 1.117198 19 6 0 2.568028 -0.491125 1.919727 20 1 0 1.651587 -0.857167 2.404759 21 1 0 3.461903 -0.960881 2.360505 22 1 0 2.636645 0.598246 1.961173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7147710 0.4241685 0.4067353 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 406.3700408691 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997228 0.063213 -0.036890 -0.013421 Ang= 8.53 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) = -0.208713696796 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9947 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 -0.016421967 0.000381732 -0.002839339 2 1 0.000149932 0.002477754 0.000727226 3 6 -0.002224147 -0.004068089 0.008253190 4 1 -0.000729361 -0.000763482 0.000344829 5 6 0.008371047 0.001966085 0.005068680 6 1 0.001202636 0.001378560 -0.000932211 7 6 0.000169197 -0.001703211 -0.010954130 8 1 -0.001095759 0.001043578 0.002465099 9 6 0.011314088 -0.001166133 0.002708748 10 6 -0.001176502 0.001466439 0.003724828 11 8 -0.000114734 0.003770155 -0.001775850 12 8 -0.002910035 0.000923466 -0.006376461 13 8 0.001672273 -0.000616600 -0.002666700 14 8 0.002848775 -0.000238211 0.002167602 15 6 -0.002375562 -0.000092433 -0.000644380 16 1 0.000958237 -0.000103513 -0.001395375 17 1 -0.000145491 0.000962679 0.000585601 18 1 -0.000180226 -0.000772020 0.000686685 19 6 0.000165347 -0.002327849 0.000635471 20 1 -0.001403337 -0.001096422 0.000102341 21 1 0.001227318 -0.000971886 0.001051631 22 1 0.000698271 -0.000450599 -0.000937484 ------------------------------------------------------------------- Cartesian Forces: Max 0.016421967 RMS 0.003652910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011135074 RMS 0.003403689 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 2.45D-04 DEPred=-6.40D-03 R=-3.83D-02 Trust test=-3.83D-02 RLast= 6.76D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61407. Iteration 1 RMS(Cart)= 0.21861109 RMS(Int)= 0.00673504 Iteration 2 RMS(Cart)= 0.01838074 RMS(Int)= 0.00011818 Iteration 3 RMS(Cart)= 0.00014684 RMS(Int)= 0.00009663 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08734 -0.00030 -0.00241 0.00000 -0.00241 2.08493 R2 2.50990 0.00997 0.00850 0.00000 0.00850 2.51840 R3 2.79018 0.00515 0.00353 0.00000 0.00353 2.79371 R4 2.08937 0.00064 -0.00124 0.00000 -0.00124 2.08812 R5 2.74057 0.01037 0.01245 0.00000 0.01245 2.75302 R6 2.09157 -0.00022 -0.00259 0.00000 -0.00259 2.08898 R7 2.52174 0.00539 0.00379 0.00000 0.00379 2.52553 R8 2.08509 -0.00195 -0.00415 0.00000 -0.00415 2.08094 R9 2.79767 0.00159 0.00487 0.00000 0.00487 2.80254 R10 2.27988 -0.00150 -0.00549 0.00000 -0.00549 2.27439 R11 2.60702 -0.00220 0.00270 0.00000 0.00270 2.60972 R12 2.27682 0.00316 0.00527 0.00000 0.00527 2.28210 R13 2.61148 0.00167 0.00076 0.00000 0.00076 2.61224 R14 2.73571 -0.00363 -0.00190 0.00000 -0.00190 2.73381 R15 2.74991 -0.00183 -0.00283 0.00000 -0.00283 2.74707 R16 2.07349 -0.00132 -0.00270 0.00000 -0.00270 2.07079 R17 2.07196 -0.00109 -0.00164 0.00000 -0.00164 2.07033 R18 2.07131 -0.00100 -0.00154 0.00000 -0.00154 2.06977 R19 2.07793 -0.00170 -0.00242 0.00000 -0.00242 2.07552 R20 2.08211 -0.00188 -0.00182 0.00000 -0.00182 2.08029 R21 2.06418 -0.00106 -0.00032 0.00000 -0.00032 2.06386 A1 2.08317 0.00517 0.01009 0.00000 0.01009 2.09327 A2 1.92758 0.00597 0.00961 0.00000 0.00961 1.93720 A3 2.27012 -0.01114 -0.01956 0.00000 -0.01956 2.25056 A4 2.04693 0.00459 0.01131 0.00000 0.01132 2.05825 A5 2.28155 -0.01043 -0.02778 0.00000 -0.02777 2.25378 A6 1.95372 0.00588 0.01688 0.00000 0.01689 1.97061 A7 1.97139 0.00514 0.01481 0.00000 0.01484 1.98624 A8 2.22961 -0.00724 -0.01863 0.00000 -0.01860 2.21101 A9 2.08129 0.00213 0.00432 0.00000 0.00436 2.08564 A10 2.17362 -0.00217 -0.00544 0.00000 -0.00543 2.16819 A11 2.15824 0.00024 -0.00542 0.00000 -0.00541 2.15283 A12 1.95117 0.00194 0.01095 0.00000 0.01096 1.96213 A13 2.18703 0.00335 0.02275 0.00000 0.02306 2.21010 A14 2.06529 0.00209 0.01254 0.00000 0.01286 2.07815 A15 2.02946 -0.00532 -0.03484 0.00000 -0.03453 1.99494 A16 2.24745 -0.00205 -0.01101 0.00000 -0.01101 2.23644 A17 1.91391 0.00325 0.01169 0.00000 0.01169 1.92560 A18 2.12174 -0.00119 -0.00063 0.00000 -0.00062 2.12112 A19 2.15121 -0.00930 -0.02248 0.00000 -0.02248 2.12873 A20 2.04546 -0.00293 -0.00901 0.00000 -0.00901 2.03645 A21 1.77881 0.00157 0.00665 0.00000 0.00665 1.78547 A22 1.90870 0.00021 0.00064 0.00000 0.00064 1.90934 A23 1.90977 0.00012 0.00043 0.00000 0.00043 1.91020 A24 1.96244 -0.00069 -0.00301 0.00000 -0.00300 1.95944 A25 1.96398 -0.00072 -0.00329 0.00000 -0.00329 1.96069 A26 1.93331 -0.00030 -0.00072 0.00000 -0.00072 1.93259 A27 1.84035 -0.00056 0.00748 0.00000 0.00750 1.84785 A28 1.81238 0.00067 0.00853 0.00000 0.00855 1.82094 A29 1.98297 -0.00092 0.00346 0.00000 0.00348 1.98645 A30 1.93667 0.00032 -0.00465 0.00000 -0.00462 1.93204 A31 1.94723 0.00001 -0.00769 0.00000 -0.00768 1.93955 A32 1.93806 0.00048 -0.00580 0.00000 -0.00578 1.93227 D1 -0.08776 0.00155 0.02288 0.00000 0.02288 -0.06488 D2 3.00162 0.00280 0.03688 0.00000 0.03688 3.03850 D3 3.13433 0.00105 0.01972 0.00000 0.01972 -3.12913 D4 -0.05947 0.00230 0.03372 0.00000 0.03372 -0.02575 D5 -1.26557 0.00123 0.21085 0.00000 0.21067 -1.05490 D6 1.93516 -0.00116 0.14853 0.00000 0.14870 2.08386 D7 1.80116 0.00175 0.21394 0.00000 0.21376 2.01491 D8 -1.28130 -0.00064 0.15161 0.00000 0.15179 -1.12951 D9 3.02203 -0.00109 0.06092 0.00000 0.06093 3.08296 D10 -0.16578 -0.00017 0.08085 0.00000 0.08084 -0.08494 D11 -0.16960 0.00010 0.07429 0.00000 0.07431 -0.09529 D12 2.92579 0.00103 0.09423 0.00000 0.09422 3.02000 D13 0.00527 0.00001 0.00048 0.00000 0.00048 0.00575 D14 -3.11548 -0.00050 -0.01090 0.00000 -0.01092 -3.12640 D15 3.09809 0.00104 0.02158 0.00000 0.02160 3.11969 D16 -0.02266 0.00052 0.01020 0.00000 0.01020 -0.01246 D17 -3.13251 -0.00004 -0.00194 0.00000 -0.00196 -3.13447 D18 -0.00505 0.00048 0.00494 0.00000 0.00493 -0.00012 D19 0.02758 -0.00046 -0.01202 0.00000 -0.01201 0.01557 D20 -3.12815 0.00006 -0.00514 0.00000 -0.00512 -3.13327 D21 -0.29855 0.00347 0.01536 0.00000 0.01577 -0.28278 D22 2.89686 0.00102 -0.04013 0.00000 -0.04054 2.85632 D23 3.13535 -0.00017 -0.00100 0.00000 -0.00099 3.13436 D24 -0.01918 0.00029 0.00527 0.00000 0.00526 -0.01392 D25 2.09208 -0.00060 0.00456 0.00000 0.00458 2.09665 D26 -2.15317 -0.00019 0.00635 0.00000 0.00634 -2.14683 D27 -0.04564 0.00033 0.00683 0.00000 0.00683 -0.03881 D28 -3.13996 -0.00003 -0.00011 0.00000 -0.00011 -3.14006 D29 -1.05974 0.00008 0.00021 0.00000 0.00021 -1.05954 D30 1.06078 -0.00008 -0.00001 0.00000 -0.00001 1.06077 Item Value Threshold Converged? Maximum Force 0.011135 0.000450 NO RMS Force 0.003404 0.000300 NO Maximum Displacement 0.859641 0.001800 NO RMS Displacement 0.229578 0.001200 NO Predicted change in Energy=-9.429843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292203 0.585923 -1.107426 2 1 0 -3.357523 0.441597 -0.859381 3 6 0 -1.371621 0.527729 -0.145567 4 1 0 -1.718276 0.395814 0.895311 5 6 0 0.080178 0.571158 -0.258551 6 1 0 0.603899 0.562182 0.714915 7 6 0 0.792753 0.590388 -1.389026 8 1 0 0.353100 0.580445 -2.398589 9 6 0 -2.104203 0.741008 -2.565565 10 6 0 2.275288 0.616080 -1.417906 11 8 0 -2.387537 -0.062548 -3.415602 12 8 0 -1.553798 1.911101 -3.050440 13 8 0 3.002119 0.641298 -2.381992 14 8 0 2.780730 0.617011 -0.131289 15 6 0 4.228283 0.631735 0.001316 16 1 0 4.363127 0.627819 1.088796 17 1 0 4.646151 -0.263576 -0.472051 18 1 0 4.627914 1.538911 -0.464465 19 6 0 -1.471896 3.110201 -2.245270 20 1 0 -0.403165 3.354193 -2.177588 21 1 0 -2.008097 3.870620 -2.833573 22 1 0 -1.915549 3.006082 -1.252738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103296 0.000000 3 C 1.332678 2.112050 0.000000 4 H 2.092006 2.401702 1.104987 0.000000 5 C 2.519722 3.492216 1.456836 2.143963 0.000000 6 H 3.421827 4.264483 2.155063 2.335106 1.105441 7 C 3.097785 4.186580 2.496925 3.400194 1.336453 8 H 2.943596 4.019597 2.837878 3.895441 2.157391 9 C 1.478366 2.138112 2.537432 3.499395 3.181617 10 C 4.578131 5.663123 3.863496 4.620394 2.482868 11 O 2.399434 2.780162 3.474715 4.386568 4.056867 12 O 2.465085 3.195873 3.222607 4.229906 3.501424 13 O 5.445864 6.542421 4.913665 5.751791 3.612708 14 O 5.166088 6.183772 4.153336 4.619945 2.703938 15 C 6.614239 7.636846 5.602796 6.018011 4.156679 16 H 7.008464 7.964830 5.866942 6.088902 4.490235 17 H 7.018982 8.044010 6.078350 6.542966 4.646555 18 H 7.014956 8.070146 6.092504 6.590128 4.654122 19 C 2.887831 3.549327 3.329860 4.158347 3.578089 20 H 3.518100 4.353058 3.613297 4.463656 3.414910 21 H 3.721497 4.180501 4.336520 5.105179 4.677402 22 H 2.453600 2.968266 2.768379 3.386227 3.301543 6 7 8 9 10 6 H 0.000000 7 C 2.112588 0.000000 8 H 3.123642 1.101186 0.000000 9 C 4.257622 3.130381 2.468198 0.000000 10 C 2.710234 1.483039 2.158198 4.529092 0.000000 11 O 5.138108 3.827216 2.993133 1.203554 5.117936 12 O 4.544573 3.163998 2.414915 1.381002 4.359375 13 O 3.917722 2.422782 2.649770 5.110594 1.207634 14 O 2.336163 2.352587 3.321954 5.459272 1.382337 15 C 3.694620 3.706431 4.558423 6.833828 2.414255 16 H 3.778345 4.346099 5.314548 7.429235 3.262324 17 H 4.293083 4.052009 4.780608 7.138577 2.699894 18 H 4.305534 4.057458 4.788896 7.097371 2.701021 19 C 4.423123 3.494459 3.123104 2.472949 4.576741 20 H 4.144403 3.112984 2.883480 3.142100 3.904932 21 H 5.509996 4.548780 4.073048 3.142537 5.562692 22 H 4.023919 3.631673 3.513325 2.624817 4.827267 11 12 13 14 15 11 O 0.000000 12 O 2.173420 0.000000 13 O 5.532824 4.776568 0.000000 14 O 6.161128 5.383702 2.261696 0.000000 15 C 7.478398 6.662016 2.680248 1.453689 0.000000 16 H 8.144794 7.334173 3.728121 1.998175 1.095814 17 H 7.627429 7.058093 2.677595 2.090777 1.095569 18 H 7.777559 6.711137 2.669424 2.091170 1.095273 19 C 3.503485 1.446668 5.111847 5.363743 6.609235 20 H 4.140595 2.041652 4.358617 4.670834 5.797389 21 H 3.994064 2.023150 5.977852 6.389146 7.577560 22 H 3.783813 2.135786 5.572331 5.387053 6.704987 16 17 18 19 20 16 H 0.000000 17 H 1.819596 0.000000 18 H 1.820115 1.802595 0.000000 19 C 7.164196 7.208132 6.545830 0.000000 20 H 6.389047 6.441483 5.616208 1.098316 0.000000 21 H 8.154339 8.182139 7.422007 1.100841 1.809094 22 H 7.110604 7.372655 6.752101 1.092148 1.806608 21 22 21 H 0.000000 22 H 1.804170 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 2.244033 1.247408 -0.188461 2 1 0 3.165993 1.851084 -0.241650 3 6 0 1.076464 1.837522 0.065661 4 1 0 1.080149 2.921679 0.279171 5 6 0 -0.262742 1.264023 0.066097 6 1 0 -1.052346 1.974773 0.371645 7 6 0 -0.597999 0.018594 -0.284068 8 1 0 0.120775 -0.745275 -0.619446 9 6 0 2.518273 -0.168160 -0.514842 10 6 0 -1.993351 -0.483683 -0.273239 11 8 0 2.961623 -0.593597 -1.549728 12 8 0 2.258330 -1.137902 0.433418 13 8 0 -2.391414 -1.586166 -0.563854 14 8 0 -2.858497 0.510771 0.143222 15 6 0 -4.270163 0.167826 0.196108 16 1 0 -4.724488 1.102192 0.544473 17 1 0 -4.614172 -0.112907 -0.805451 18 1 0 -4.419050 -0.656081 0.902249 19 6 0 2.059061 -0.811030 1.828514 20 1 0 1.049176 -1.163219 2.078303 21 1 0 2.820123 -1.403926 2.358711 22 1 0 2.172044 0.251827 2.052920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7348638 0.4528592 0.4250226 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 410.4085060331 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 Lowest energy guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.005253 -0.013816 -0.006858 Ang= 1.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998017 -0.058186 0.022881 0.007337 Ang= -7.22 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) = -0.210271337317 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9947 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 -0.009708533 -0.001284640 -0.001597191 2 1 0.000515075 0.001899166 0.000322862 3 6 -0.001308469 -0.002950756 0.004921266 4 1 0.000007564 -0.000396243 -0.000650104 5 6 0.004721788 0.000973984 0.003581318 6 1 0.000227738 0.000661260 -0.000831909 7 6 0.002905029 -0.000374184 -0.004947900 8 1 0.000525598 0.000501782 0.000859493 9 6 0.003117435 0.002731868 0.001984902 10 6 -0.001116891 0.000208976 -0.000558595 11 8 -0.000417262 -0.005413824 -0.002089851 12 8 -0.000487047 0.005979369 -0.001665716 13 8 -0.000486241 -0.000058745 0.000929192 14 8 0.000812075 -0.000064210 0.000630084 15 6 -0.001015988 -0.000021371 -0.000290617 16 1 0.000434462 0.000005237 -0.000647533 17 1 0.000090205 0.000379601 0.000320558 18 1 0.000101186 -0.000368342 0.000298532 19 6 0.000869911 0.000471902 0.000243638 20 1 -0.000709068 -0.000995660 -0.000263693 21 1 0.000727921 -0.001312382 0.000312979 22 1 0.000193511 -0.000572788 -0.000861717 ------------------------------------------------------------------- Cartesian Forces: Max 0.009708533 RMS 0.002184691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007280022 RMS 0.001700981 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00478 0.00556 0.01277 Eigenvalues --- 0.01295 0.01295 0.01295 0.01515 0.01563 Eigenvalues --- 0.01570 0.01621 0.02681 0.03017 0.04054 Eigenvalues --- 0.10106 0.10426 0.10959 0.11045 0.12945 Eigenvalues --- 0.15933 0.15990 0.15993 0.15996 0.16000 Eigenvalues --- 0.16001 0.16035 0.16094 0.16204 0.18258 Eigenvalues --- 0.21782 0.22010 0.22295 0.24688 0.24858 Eigenvalues --- 0.25000 0.25024 0.26902 0.28449 0.28582 Eigenvalues --- 0.30688 0.36487 0.37134 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37240 Eigenvalues --- 0.37304 0.40318 0.40960 0.41056 0.44611 Eigenvalues --- 0.47459 0.54034 0.63485 0.78957 0.84193 RFO step: Lambda=-1.50759069D-03 EMin= 2.36829844D-03 Quartic linear search produced a step of -0.03736. Iteration 1 RMS(Cart)= 0.04035846 RMS(Int)= 0.00095747 Iteration 2 RMS(Cart)= 0.00182581 RMS(Int)= 0.00005861 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00005860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08493 -0.00067 -0.00006 -0.00424 -0.00430 2.08063 R2 2.51840 0.00675 0.00020 0.01099 0.01118 2.52958 R3 2.79371 0.00282 0.00008 0.01353 0.01362 2.80732 R4 2.08812 -0.00057 -0.00003 -0.00454 -0.00457 2.08356 R5 2.75302 0.00728 0.00029 0.02742 0.02771 2.78073 R6 2.08898 -0.00063 -0.00006 -0.00427 -0.00434 2.08465 R7 2.52553 0.00408 0.00009 0.00750 0.00759 2.53312 R8 2.08094 -0.00100 -0.00010 -0.00455 -0.00464 2.07630 R9 2.80254 -0.00119 0.00011 0.00014 0.00025 2.80279 R10 2.27439 0.00519 -0.00013 0.01426 0.01414 2.28852 R11 2.60972 0.00405 0.00006 0.01464 0.01470 2.62442 R12 2.28210 -0.00104 0.00012 0.00185 0.00198 2.28407 R13 2.61224 0.00044 0.00002 0.00540 0.00542 2.61766 R14 2.73381 -0.00225 -0.00004 -0.00585 -0.00590 2.72791 R15 2.74707 -0.00042 -0.00007 -0.00227 -0.00233 2.74474 R16 2.07079 -0.00059 -0.00006 -0.00314 -0.00320 2.06758 R17 2.07033 -0.00041 -0.00004 -0.00298 -0.00302 2.06731 R18 2.06977 -0.00040 -0.00004 -0.00293 -0.00297 2.06680 R19 2.07552 -0.00093 -0.00006 -0.00433 -0.00439 2.07113 R20 2.08029 -0.00143 -0.00004 -0.00603 -0.00608 2.07421 R21 2.06386 -0.00081 -0.00001 -0.00414 -0.00415 2.05971 A1 2.09327 0.00150 0.00024 0.00262 0.00284 2.09611 A2 1.93720 0.00197 0.00023 0.01374 0.01395 1.95115 A3 2.25056 -0.00347 -0.00046 -0.01572 -0.01619 2.23437 A4 2.05825 0.00007 0.00027 -0.00156 -0.00152 2.05673 A5 2.25378 -0.00057 -0.00065 -0.00056 -0.00144 2.25234 A6 1.97061 0.00053 0.00040 0.00334 0.00350 1.97411 A7 1.98624 0.00056 0.00035 0.00369 0.00398 1.99021 A8 2.21101 0.00015 -0.00044 0.00171 0.00121 2.21223 A9 2.08564 -0.00071 0.00010 -0.00495 -0.00491 2.08073 A10 2.16819 0.00032 -0.00013 -0.00019 -0.00034 2.16785 A11 2.15283 -0.00032 -0.00013 -0.00289 -0.00304 2.14979 A12 1.96213 0.00000 0.00026 0.00317 0.00341 1.96554 A13 2.21010 -0.00329 0.00052 -0.01221 -0.01185 2.19824 A14 2.07815 0.00188 0.00028 0.01718 0.01729 2.09544 A15 1.99494 0.00141 -0.00083 -0.00489 -0.00589 1.98905 A16 2.23644 -0.00038 -0.00026 -0.00521 -0.00548 2.23096 A17 1.92560 0.00114 0.00027 0.00939 0.00965 1.93525 A18 2.12112 -0.00077 -0.00001 -0.00412 -0.00415 2.11697 A19 2.12873 -0.00074 -0.00053 -0.00571 -0.00624 2.12249 A20 2.03645 -0.00118 -0.00021 -0.00801 -0.00822 2.02823 A21 1.78547 0.00068 0.00016 0.00844 0.00858 1.79405 A22 1.90934 0.00027 0.00002 0.00151 0.00152 1.91086 A23 1.91020 0.00026 0.00001 0.00149 0.00150 1.91170 A24 1.95944 -0.00042 -0.00007 -0.00403 -0.00411 1.95533 A25 1.96069 -0.00041 -0.00008 -0.00394 -0.00403 1.95666 A26 1.93259 -0.00027 -0.00002 -0.00239 -0.00242 1.93018 A27 1.84785 -0.00102 0.00018 -0.00537 -0.00521 1.84264 A28 1.82094 -0.00042 0.00020 -0.00001 0.00019 1.82112 A29 1.98645 -0.00074 0.00008 -0.00944 -0.00938 1.97706 A30 1.93204 0.00069 -0.00011 0.00488 0.00476 1.93681 A31 1.93955 0.00062 -0.00018 0.00374 0.00352 1.94307 A32 1.93227 0.00076 -0.00014 0.00571 0.00557 1.93784 D1 -0.06488 0.00089 0.00054 0.01988 0.02043 -0.04445 D2 3.03850 0.00167 0.00087 0.06289 0.06372 3.10222 D3 -3.12913 0.00076 0.00046 0.00762 0.00812 -3.12101 D4 -0.02575 0.00153 0.00079 0.05063 0.05141 0.02565 D5 -1.05490 -0.00068 0.00496 -0.12373 -0.11875 -1.17365 D6 2.08386 -0.00008 0.00348 -0.08510 -0.08165 2.00221 D7 2.01491 -0.00054 0.00503 -0.11263 -0.10756 1.90736 D8 -1.12951 0.00006 0.00355 -0.07399 -0.07046 -1.19997 D9 3.08296 -0.00054 0.00143 -0.03456 -0.03318 3.04977 D10 -0.08494 -0.00013 0.00190 -0.01431 -0.01241 -0.09735 D11 -0.09529 0.00020 0.00174 0.00661 0.00835 -0.08694 D12 3.02000 0.00061 0.00221 0.02686 0.02912 3.04912 D13 0.00575 0.00010 0.00001 0.00064 0.00067 0.00642 D14 -3.12640 -0.00018 -0.00025 -0.01198 -0.01221 -3.13861 D15 3.11969 0.00056 0.00051 0.02205 0.02253 -3.14096 D16 -0.01246 0.00028 0.00024 0.00943 0.00965 -0.00281 D17 -3.13447 0.00011 -0.00004 0.00738 0.00734 -3.12713 D18 -0.00012 0.00020 0.00012 0.01816 0.01828 0.01816 D19 0.01557 -0.00015 -0.00028 -0.00390 -0.00419 0.01138 D20 -3.13327 -0.00006 -0.00012 0.00688 0.00675 -3.12652 D21 -0.28278 0.00147 0.00035 0.08999 0.09028 -0.19251 D22 2.85632 0.00199 -0.00093 0.12399 0.12312 2.97944 D23 3.13436 -0.00005 -0.00002 -0.00536 -0.00539 3.12897 D24 -0.01392 0.00004 0.00012 0.00457 0.00470 -0.00921 D25 2.09665 -0.00045 0.00011 -0.02054 -0.02041 2.07624 D26 -2.14683 -0.00030 0.00015 -0.01736 -0.01721 -2.16404 D27 -0.03881 -0.00006 0.00016 -0.01564 -0.01550 -0.05431 D28 -3.14006 0.00000 0.00000 -0.00033 -0.00034 -3.14040 D29 -1.05954 -0.00001 0.00000 0.00014 0.00015 -1.05938 D30 1.06077 0.00000 0.00000 -0.00092 -0.00092 1.05985 Item Value Threshold Converged? Maximum Force 0.007280 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.128886 0.001800 NO RMS Displacement 0.040946 0.001200 NO Predicted change in Energy=-8.599514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321535 0.593187 -1.098530 2 1 0 -3.389920 0.500007 -0.849294 3 6 0 -1.397065 0.503651 -0.134592 4 1 0 -1.746231 0.378986 0.903775 5 6 0 0.069157 0.553154 -0.248838 6 1 0 0.595768 0.546205 0.720474 7 6 0 0.784327 0.597716 -1.381711 8 1 0 0.345760 0.608487 -2.389059 9 6 0 -2.107107 0.738742 -2.561321 10 6 0 2.266655 0.642306 -1.404465 11 8 0 -2.319334 -0.109790 -3.398912 12 8 0 -1.582356 1.918147 -3.073527 13 8 0 2.991812 0.697545 -2.369867 14 8 0 2.781448 0.607705 -0.118936 15 6 0 4.229415 0.629596 -0.006972 16 1 0 4.389286 0.594352 1.074830 17 1 0 4.647755 -0.245816 -0.512366 18 1 0 4.616571 1.551335 -0.450473 19 6 0 -1.451262 3.103797 -2.260586 20 1 0 -0.378995 3.329720 -2.240444 21 1 0 -2.004789 3.874419 -2.812429 22 1 0 -1.849689 2.981721 -1.253438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101021 0.000000 3 C 1.338597 2.117141 0.000000 4 H 2.094297 2.406161 1.102571 0.000000 5 C 2.537517 3.511209 1.471499 2.157425 0.000000 6 H 3.438262 4.283926 2.168947 2.355105 1.103147 7 C 3.118749 4.209199 2.514483 3.416872 1.340469 8 H 2.963134 4.042023 2.851500 3.907921 2.158730 9 C 1.485572 2.152589 2.539379 3.502363 3.180904 10 C 4.598641 5.685535 3.880032 4.636870 2.484435 11 O 2.405397 2.831706 3.447126 4.368118 4.008410 12 O 2.490485 3.197752 3.266875 4.267880 3.545359 13 O 5.464325 6.563359 4.929127 5.767778 3.614073 14 O 5.196177 6.215369 4.179838 4.647379 2.715948 15 C 6.641368 7.666849 5.629336 6.049843 4.167983 16 H 7.053979 8.014188 5.912088 6.141678 4.518551 17 H 7.044042 8.079233 6.102807 6.578669 4.655251 18 H 7.033872 8.085064 6.112384 6.610116 4.660043 19 C 2.900157 3.539755 3.359100 4.186260 3.586724 20 H 3.544861 4.359845 3.668480 4.523524 3.446252 21 H 3.715408 4.142360 4.347668 5.108333 4.680177 22 H 2.439617 2.948652 2.756360 3.382085 3.254095 6 7 8 9 10 6 H 0.000000 7 C 2.111253 0.000000 8 H 3.120188 1.098729 0.000000 9 C 4.255912 3.125982 2.462357 0.000000 10 C 2.704896 1.483173 2.158797 4.525198 0.000000 11 O 5.088958 3.768604 2.939124 1.211034 5.057149 12 O 4.584855 3.194834 2.429267 1.388781 4.385023 13 O 3.913328 2.420621 2.647620 5.102679 1.208679 14 O 2.342133 2.362878 3.329569 5.466296 1.385205 15 C 3.706686 3.709387 4.556046 6.832871 2.409476 16 H 3.810336 4.362377 5.324361 7.446178 3.264163 17 H 4.308803 4.048874 4.770636 7.127113 2.693369 18 H 4.306769 4.057424 4.784026 7.093930 2.694168 19 C 4.429258 3.471415 3.077721 2.472663 4.540351 20 H 4.179133 3.091049 2.820012 3.130894 3.862709 21 H 5.506479 4.534634 4.046064 3.147379 5.538425 22 H 3.975969 3.554993 3.426642 2.609172 4.737084 11 12 13 14 15 11 O 0.000000 12 O 2.182095 0.000000 13 O 5.469826 4.786232 0.000000 14 O 6.106637 5.430437 2.262524 0.000000 15 C 7.412021 6.696327 2.668248 1.452454 0.000000 16 H 8.094180 7.390656 3.718806 2.002598 1.094119 17 H 7.542611 7.075066 2.661275 2.089590 1.093973 18 H 7.717474 6.741043 2.655724 2.089984 1.093703 19 C 3.518022 1.443547 5.053999 5.360315 6.593219 20 H 4.115482 2.033383 4.278719 4.679590 5.789344 21 H 4.039408 2.018322 5.937543 6.390179 7.567348 22 H 3.792237 2.124943 5.468456 5.326395 6.636391 16 17 18 19 20 16 H 0.000000 17 H 1.814353 0.000000 18 H 1.814945 1.798487 0.000000 19 C 7.178740 7.174551 6.519605 0.000000 20 H 6.419484 6.406163 5.596635 1.095994 0.000000 21 H 8.170301 8.156161 7.403915 1.097625 1.807504 22 H 7.074262 7.292665 6.671078 1.089951 1.805056 21 22 21 H 0.000000 22 H 1.803169 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 2.271941 1.260850 -0.133899 2 1 0 3.202356 1.849324 -0.117387 3 6 0 1.097037 1.855761 0.105941 4 1 0 1.105343 2.928976 0.358531 5 6 0 -0.255652 1.276728 0.089735 6 1 0 -1.046553 1.973630 0.414905 7 6 0 -0.590782 0.031604 -0.276612 8 1 0 0.128314 -0.728018 -0.612887 9 6 0 2.520691 -0.153665 -0.513627 10 6 0 -1.986642 -0.469649 -0.265596 11 8 0 2.891110 -0.543966 -1.598551 12 8 0 2.289956 -1.170962 0.403205 13 8 0 -2.380391 -1.572909 -0.563397 14 8 0 -2.863729 0.520890 0.144702 15 6 0 -4.269525 0.157638 0.182211 16 1 0 -4.748759 1.079200 0.525946 17 1 0 -4.599736 -0.127063 -0.821125 18 1 0 -4.415124 -0.668525 0.883953 19 6 0 2.036485 -0.890739 1.796422 20 1 0 1.034504 -1.286176 1.998577 21 1 0 2.801619 -1.466330 2.333122 22 1 0 2.101151 0.169389 2.041250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7164583 0.4546117 0.4253754 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 410.1434203395 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.014114 -0.000672 0.000926 Ang= -1.62 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) = -0.210922842024 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9946 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 -0.001319645 0.001649334 -0.001478021 2 1 0.000710764 0.000634331 -0.000469697 3 6 0.003499553 0.000491678 -0.002209196 4 1 0.000683353 -0.001140136 -0.000412772 5 6 -0.002961762 0.000546616 -0.001042235 6 1 -0.000584651 -0.000214187 -0.000053932 7 6 0.000026440 0.000708608 0.001604314 8 1 0.000354748 -0.000324747 -0.000037067 9 6 0.005316892 -0.004343528 -0.004221771 10 6 -0.000399708 -0.001116731 -0.001129447 11 8 0.000376657 0.005338626 0.006513313 12 8 -0.004123262 -0.003496028 0.000910541 13 8 -0.001294457 0.000344603 0.002143757 14 8 -0.001077287 0.000234864 -0.001141075 15 6 -0.000084877 0.000071211 -0.000050575 16 1 -0.000227509 -0.000023624 0.000258659 17 1 0.000309000 -0.000497649 -0.000223525 18 1 0.000312663 0.000490055 -0.000179868 19 6 -0.000019583 -0.000237824 0.000580207 20 1 0.000529963 0.000011545 0.000072852 21 1 0.000097617 0.000291759 -0.000098018 22 1 -0.000124908 0.000581225 0.000663556 ------------------------------------------------------------------- Cartesian Forces: Max 0.006513313 RMS 0.001830222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008311424 RMS 0.001565782 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 9 DE= -6.52D-04 DEPred=-8.60D-04 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 1.2000D+00 8.2458D-01 Trust test= 7.58D-01 RLast= 2.75D-01 DXMaxT set to 8.25D-01 ITU= 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00320 0.00557 0.01057 Eigenvalues --- 0.01295 0.01295 0.01295 0.01515 0.01547 Eigenvalues --- 0.01587 0.01644 0.02671 0.02694 0.05168 Eigenvalues --- 0.10179 0.10409 0.10997 0.11020 0.14460 Eigenvalues --- 0.15857 0.15995 0.15996 0.16000 0.16000 Eigenvalues --- 0.16034 0.16046 0.16163 0.16432 0.19012 Eigenvalues --- 0.21044 0.22003 0.22527 0.24215 0.24872 Eigenvalues --- 0.25000 0.25046 0.27056 0.28395 0.28549 Eigenvalues --- 0.34354 0.36515 0.37139 0.37219 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37235 0.37246 Eigenvalues --- 0.38091 0.40931 0.40982 0.41741 0.42843 Eigenvalues --- 0.49989 0.54205 0.71474 0.79104 0.90397 RFO step: Lambda=-1.03180557D-03 EMin= 2.31168622D-03 Quartic linear search produced a step of -0.13766. Iteration 1 RMS(Cart)= 0.05488608 RMS(Int)= 0.00174385 Iteration 2 RMS(Cart)= 0.00530313 RMS(Int)= 0.00011560 Iteration 3 RMS(Cart)= 0.00001726 RMS(Int)= 0.00011509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08063 -0.00085 0.00059 -0.00116 -0.00057 2.08006 R2 2.52958 -0.00275 -0.00154 0.00327 0.00173 2.53131 R3 2.80732 -0.00424 -0.00187 -0.00735 -0.00922 2.79810 R4 2.08356 -0.00048 0.00063 0.00002 0.00065 2.08421 R5 2.78073 -0.00561 -0.00381 -0.00255 -0.00637 2.77436 R6 2.08465 -0.00033 0.00060 0.00012 0.00071 2.08536 R7 2.53312 -0.00217 -0.00104 0.00124 0.00019 2.53331 R8 2.07630 -0.00011 0.00064 0.00016 0.00080 2.07710 R9 2.80279 -0.00247 -0.00003 -0.01236 -0.01240 2.79040 R10 2.28852 -0.00831 -0.00195 -0.00933 -0.01128 2.27724 R11 2.62442 -0.00458 -0.00202 -0.00908 -0.01111 2.61331 R12 2.28407 -0.00247 -0.00027 -0.00523 -0.00550 2.27857 R13 2.61766 -0.00153 -0.00075 -0.00457 -0.00532 2.61234 R14 2.72791 0.00126 0.00081 -0.00108 -0.00027 2.72764 R15 2.74474 0.00029 0.00032 0.00078 0.00110 2.74584 R16 2.06758 0.00022 0.00044 0.00070 0.00114 2.06872 R17 2.06731 0.00062 0.00042 0.00176 0.00218 2.06949 R18 2.06680 0.00060 0.00041 0.00173 0.00214 2.06894 R19 2.07113 0.00052 0.00060 0.00087 0.00148 2.07261 R20 2.07421 0.00020 0.00084 -0.00049 0.00035 2.07456 R21 2.05971 0.00059 0.00057 0.00111 0.00168 2.06139 A1 2.09611 0.00169 -0.00039 0.01331 0.01283 2.10894 A2 1.95115 0.00094 -0.00192 0.00637 0.00436 1.95551 A3 2.23437 -0.00266 0.00223 -0.02087 -0.01872 2.21565 A4 2.05673 0.00128 0.00021 0.00774 0.00798 2.06471 A5 2.25234 -0.00145 0.00020 -0.00979 -0.00956 2.24278 A6 1.97411 0.00017 -0.00048 0.00202 0.00157 1.97568 A7 1.99021 -0.00010 -0.00055 0.00161 0.00107 1.99128 A8 2.21223 -0.00083 -0.00017 -0.00468 -0.00484 2.20739 A9 2.08073 0.00093 0.00068 0.00311 0.00378 2.08452 A10 2.16785 0.00057 0.00005 0.00422 0.00427 2.17212 A11 2.14979 -0.00045 0.00042 -0.00016 0.00026 2.15006 A12 1.96554 -0.00011 -0.00047 -0.00407 -0.00453 1.96100 A13 2.19824 -0.00108 0.00163 -0.01352 -0.01215 2.18610 A14 2.09544 -0.00050 -0.00238 -0.00460 -0.00724 2.08820 A15 1.98905 0.00163 0.00081 0.01922 0.01977 2.00882 A16 2.23096 0.00063 0.00075 0.00510 0.00539 2.23635 A17 1.93525 -0.00068 -0.00133 -0.00391 -0.00569 1.92955 A18 2.11697 0.00005 0.00057 -0.00101 -0.00089 2.11608 A19 2.12249 0.00005 0.00086 -0.00010 0.00076 2.12325 A20 2.02823 0.00019 0.00113 0.00066 0.00179 2.03003 A21 1.79405 -0.00051 -0.00118 -0.00374 -0.00492 1.78913 A22 1.91086 0.00018 -0.00021 0.00200 0.00179 1.91265 A23 1.91170 0.00025 -0.00021 0.00236 0.00215 1.91385 A24 1.95533 0.00004 0.00057 -0.00043 0.00014 1.95547 A25 1.95666 0.00004 0.00055 -0.00024 0.00032 1.95698 A26 1.93018 -0.00001 0.00033 0.00001 0.00034 1.93051 A27 1.84264 -0.00033 0.00072 -0.00824 -0.00752 1.83512 A28 1.82112 0.00007 -0.00003 -0.00334 -0.00337 1.81775 A29 1.97706 0.00108 0.00129 0.00457 0.00586 1.98293 A30 1.93681 -0.00019 -0.00066 0.00192 0.00125 1.93805 A31 1.94307 -0.00031 -0.00049 0.00124 0.00076 1.94384 A32 1.93784 -0.00029 -0.00077 0.00316 0.00239 1.94024 D1 -0.04445 0.00060 -0.00281 0.03231 0.02946 -0.01499 D2 3.10222 0.00017 -0.00877 0.04001 0.03121 3.13343 D3 -3.12101 0.00115 -0.00112 0.05677 0.05569 -3.06532 D4 0.02565 0.00072 -0.00708 0.06447 0.05743 0.08309 D5 -1.17365 0.00087 0.01635 -0.10893 -0.09274 -1.26640 D6 2.00221 -0.00100 0.01124 -0.15147 -0.14014 1.86207 D7 1.90736 0.00039 0.01481 -0.13140 -0.11668 1.79068 D8 -1.19997 -0.00147 0.00970 -0.17394 -0.16408 -1.36405 D9 3.04977 0.00027 0.00457 -0.01503 -0.01045 3.03932 D10 -0.09735 0.00011 0.00171 -0.00622 -0.00451 -0.10186 D11 -0.08694 -0.00015 -0.00115 -0.00765 -0.00879 -0.09573 D12 3.04912 -0.00031 -0.00401 0.00117 -0.00285 3.04627 D13 0.00642 -0.00006 -0.00009 -0.00038 -0.00048 0.00594 D14 -3.13861 0.00015 0.00168 -0.00138 0.00029 -3.13832 D15 -3.14096 -0.00023 -0.00310 0.00884 0.00575 -3.13522 D16 -0.00281 -0.00002 -0.00133 0.00784 0.00652 0.00370 D17 -3.12713 0.00021 -0.00101 0.04474 0.04376 -3.08337 D18 0.01816 -0.00029 -0.00252 -0.01008 -0.01262 0.00553 D19 0.01138 0.00041 0.00058 0.04385 0.04446 0.05584 D20 -3.12652 -0.00010 -0.00093 -0.01096 -0.01192 -3.13844 D21 -0.19251 0.00146 -0.01243 0.14779 0.13563 -0.05688 D22 2.97944 -0.00014 -0.01695 0.11066 0.09344 3.07288 D23 3.12897 0.00024 0.00074 0.02525 0.02590 -3.12832 D24 -0.00921 -0.00023 -0.00065 -0.02543 -0.02599 -0.03520 D25 2.07624 -0.00014 0.00281 -0.02845 -0.02566 2.05058 D26 -2.16404 -0.00047 0.00237 -0.03131 -0.02893 -2.19297 D27 -0.05431 -0.00017 0.00213 -0.02710 -0.02496 -0.07927 D28 -3.14040 0.00001 0.00005 -0.00004 0.00000 -3.14039 D29 -1.05938 -0.00013 -0.00002 -0.00161 -0.00164 -1.06102 D30 1.05985 0.00012 0.00013 0.00115 0.00128 1.06113 Item Value Threshold Converged? Maximum Force 0.008311 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.252576 0.001800 NO RMS Displacement 0.055640 0.001200 NO Predicted change in Energy=-6.040476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301093 0.629625 -1.096763 2 1 0 -3.376576 0.578228 -0.868125 3 6 0 -1.386203 0.506836 -0.126101 4 1 0 -1.738366 0.367379 0.909736 5 6 0 0.077146 0.539111 -0.240017 6 1 0 0.605009 0.515992 0.728793 7 6 0 0.787060 0.592412 -1.375936 8 1 0 0.347639 0.624378 -2.382925 9 6 0 -2.046616 0.733036 -2.551751 10 6 0 2.263143 0.617971 -1.406163 11 8 0 -2.185676 -0.161197 -3.347485 12 8 0 -1.628219 1.936606 -3.089139 13 8 0 2.986555 0.720269 -2.365377 14 8 0 2.775753 0.572380 -0.123134 15 6 0 4.223639 0.608592 -0.006371 16 1 0 4.375455 0.560732 1.076715 17 1 0 4.655168 -0.256736 -0.520464 18 1 0 4.604482 1.541114 -0.435357 19 6 0 -1.496950 3.123402 -2.278149 20 1 0 -0.432597 3.384390 -2.322378 21 1 0 -2.108426 3.872545 -2.797833 22 1 0 -1.830652 2.988106 -1.248456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100718 0.000000 3 C 1.339510 2.125390 0.000000 4 H 2.100350 2.426722 1.102917 0.000000 5 C 2.529472 3.510590 1.468130 2.155808 0.000000 6 H 3.433802 4.290343 2.166991 2.355044 1.103525 7 C 3.100970 4.194513 2.508483 3.413608 1.340571 8 H 2.944490 4.020762 2.848381 3.906287 2.161594 9 C 1.480690 2.151129 2.524102 3.494369 3.145169 10 C 4.574726 5.665465 3.868932 4.630147 2.478850 11 O 2.388403 2.848195 3.385667 4.313167 3.907320 12 O 2.475989 3.136056 3.298850 4.297163 3.602604 13 O 5.438457 6.538453 4.917410 5.759841 3.607580 14 O 5.169680 6.197273 4.162472 4.635312 2.701342 15 C 6.615249 7.648974 5.612042 6.036799 4.153652 16 H 7.021755 7.992289 5.886116 6.119156 4.495521 17 H 7.036145 8.082509 6.102191 6.581206 4.655139 18 H 6.996803 8.050573 6.087173 6.589283 4.641007 19 C 2.874238 3.463968 3.389689 4.220966 3.648330 20 H 3.547132 4.319307 3.743436 4.610200 3.562537 21 H 3.667055 4.022997 4.357494 5.115584 4.736129 22 H 2.409722 2.888261 2.759333 3.396251 3.264079 6 7 8 9 10 6 H 0.000000 7 C 2.113970 0.000000 8 H 3.124224 1.099153 0.000000 9 C 4.223766 3.071162 2.402658 0.000000 10 C 2.705152 1.476613 2.150177 4.460901 0.000000 11 O 4.986236 3.645832 2.822267 1.205065 4.916078 12 O 4.645650 3.251999 2.474812 1.382904 4.440034 13 O 3.909908 2.415184 2.640716 5.036637 1.205770 14 O 2.332614 2.350492 3.317393 5.401781 1.382393 15 C 3.693714 3.699465 4.546607 6.768349 2.408952 16 H 3.786729 4.346617 5.310034 7.378242 3.260340 17 H 4.308311 4.051561 4.774927 7.072460 2.696546 18 H 4.289745 4.044433 4.770130 7.026324 2.697504 19 C 4.500946 3.526556 3.107829 2.467963 4.601721 20 H 4.314392 3.190369 2.868815 3.112451 3.969828 21 H 5.573712 4.600532 4.093285 3.149745 5.624909 22 H 3.994159 3.550777 3.408692 2.613535 4.733029 11 12 13 14 15 11 O 0.000000 12 O 2.185927 0.000000 13 O 5.337930 4.826950 0.000000 14 O 5.962411 5.482086 2.256980 0.000000 15 C 7.268764 6.746208 2.666037 1.453038 0.000000 16 H 7.946267 7.435823 3.715170 1.999705 1.094721 17 H 7.402589 7.133708 2.672548 2.092250 1.095127 18 H 7.581860 6.785687 2.648859 2.092888 1.094837 19 C 3.522274 1.443406 5.087678 5.422895 6.649088 20 H 4.085991 2.028180 4.334741 4.799747 5.894868 21 H 4.071751 2.015767 6.006886 6.473044 7.651189 22 H 3.801326 2.129495 5.440228 5.321752 6.622635 16 17 18 19 20 16 H 0.000000 17 H 1.815895 0.000000 18 H 1.816580 1.800577 0.000000 19 C 7.232394 7.236252 6.567114 0.000000 20 H 6.530255 6.510763 5.686007 1.096777 0.000000 21 H 8.247480 8.245215 7.488658 1.097811 1.809076 22 H 7.057926 7.288678 6.645740 1.090839 1.806905 21 22 21 H 0.000000 22 H 1.805536 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 2.259341 1.251848 -0.103491 2 1 0 3.205016 1.813224 -0.057282 3 6 0 1.088217 1.859463 0.127936 4 1 0 1.097054 2.933143 0.380045 5 6 0 -0.261578 1.282582 0.102056 6 1 0 -1.054498 1.976783 0.429361 7 6 0 -0.588898 0.037055 -0.270311 8 1 0 0.132552 -0.722003 -0.604196 9 6 0 2.464701 -0.147636 -0.541345 10 6 0 -1.976538 -0.467761 -0.271989 11 8 0 2.738551 -0.492423 -1.663089 12 8 0 2.358312 -1.174756 0.378507 13 8 0 -2.364276 -1.578942 -0.534316 14 8 0 -2.851464 0.516098 0.149358 15 6 0 -4.255223 0.146084 0.211578 16 1 0 -4.728488 1.069198 0.561284 17 1 0 -4.603526 -0.141946 -0.785932 18 1 0 -4.387604 -0.678864 0.919112 19 6 0 2.118744 -0.916247 1.778222 20 1 0 1.150963 -1.384760 1.994590 21 1 0 2.934582 -1.441621 2.291623 22 1 0 2.112364 0.144696 2.031778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7036721 0.4588714 0.4298073 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 410.7234199158 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.006955 -0.006268 -0.001844 Ang= -1.09 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) = -0.211340292644 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9946 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 0.000056269 -0.000973009 0.004392935 2 1 0.001208209 0.000339782 0.000047133 3 6 -0.000064672 0.000755744 -0.001351685 4 1 0.000291364 -0.000066761 -0.000863863 5 6 -0.001513400 0.000254767 -0.001041016 6 1 -0.000364234 -0.000479209 -0.000385806 7 6 -0.003446250 -0.001165674 0.000601164 8 1 0.000222116 -0.000547886 0.000315021 9 6 0.001108104 0.001718741 0.000945538 10 6 0.000048480 0.004418992 0.001633245 11 8 0.000130412 -0.000956443 -0.002443487 12 8 -0.001502209 -0.002298267 -0.001532281 13 8 0.001997908 -0.001415719 -0.002955599 14 8 0.001387802 -0.001247049 0.001480965 15 6 -0.000037657 -0.000196168 0.000325318 16 1 0.000133623 -0.000000210 -0.000002457 17 1 -0.000108360 0.000089559 0.000039926 18 1 -0.000169466 -0.000058528 -0.000039025 19 6 0.000213498 0.000486025 0.000170486 20 1 0.000301892 0.000410689 0.000373382 21 1 0.000143537 0.000423274 0.000226384 22 1 -0.000036966 0.000507349 0.000063721 ------------------------------------------------------------------- Cartesian Forces: Max 0.004418992 RMS 0.001284934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003429790 RMS 0.001012070 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.17D-04 DEPred=-6.04D-04 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 1.3868D+00 1.0141D+00 Trust test= 6.91D-01 RLast= 3.38D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00237 0.00241 0.00602 0.01211 Eigenvalues --- 0.01295 0.01295 0.01345 0.01518 0.01574 Eigenvalues --- 0.01621 0.01655 0.02396 0.02749 0.05283 Eigenvalues --- 0.10156 0.10393 0.11016 0.11056 0.14004 Eigenvalues --- 0.15873 0.15988 0.15998 0.16000 0.16006 Eigenvalues --- 0.16036 0.16048 0.16129 0.16398 0.18173 Eigenvalues --- 0.20944 0.21969 0.22507 0.24451 0.24600 Eigenvalues --- 0.25011 0.25041 0.27124 0.28005 0.28659 Eigenvalues --- 0.32026 0.36375 0.37125 0.37217 0.37226 Eigenvalues --- 0.37230 0.37230 0.37232 0.37238 0.37248 Eigenvalues --- 0.37825 0.39008 0.40997 0.42284 0.44280 Eigenvalues --- 0.47297 0.54158 0.71138 0.81319 0.91022 RFO step: Lambda=-7.96396363D-04 EMin= 1.69683502D-03 Quartic linear search produced a step of -0.18739. Iteration 1 RMS(Cart)= 0.11146228 RMS(Int)= 0.00437485 Iteration 2 RMS(Cart)= 0.00881265 RMS(Int)= 0.00128333 Iteration 3 RMS(Cart)= 0.00003017 RMS(Int)= 0.00128326 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00128326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08006 -0.00119 0.00011 -0.00485 -0.00474 2.07531 R2 2.53131 -0.00277 -0.00032 0.00213 0.00180 2.53311 R3 2.79810 0.00224 0.00173 0.00073 0.00246 2.80056 R4 2.08421 -0.00090 -0.00012 -0.00301 -0.00313 2.08108 R5 2.77436 -0.00185 0.00119 -0.00176 -0.00056 2.77380 R6 2.08536 -0.00050 -0.00013 -0.00232 -0.00246 2.08290 R7 2.53331 -0.00118 -0.00004 0.00106 0.00103 2.53434 R8 2.07710 -0.00039 -0.00015 -0.00232 -0.00247 2.07463 R9 2.79040 0.00327 0.00232 -0.00263 -0.00031 2.79008 R10 2.27724 0.00231 0.00211 -0.00496 -0.00285 2.27439 R11 2.61331 -0.00040 0.00208 -0.00626 -0.00418 2.60913 R12 2.27857 0.00343 0.00103 -0.00050 0.00053 2.27910 R13 2.61234 0.00217 0.00100 0.00065 0.00164 2.61399 R14 2.72764 0.00203 0.00005 0.00175 0.00179 2.72944 R15 2.74584 -0.00016 -0.00021 -0.00048 -0.00069 2.74516 R16 2.06872 0.00002 -0.00021 -0.00042 -0.00063 2.06809 R17 2.06949 -0.00013 -0.00041 0.00056 0.00015 2.06964 R18 2.06894 -0.00009 -0.00040 0.00063 0.00022 2.06917 R19 2.07261 0.00038 -0.00028 0.00034 0.00006 2.07267 R20 2.07456 0.00010 -0.00007 -0.00168 -0.00174 2.07282 R21 2.06139 0.00001 -0.00031 0.00026 -0.00006 2.06133 A1 2.10894 -0.00064 -0.00240 0.01245 0.01004 2.11898 A2 1.95551 -0.00007 -0.00082 0.01060 0.00978 1.96529 A3 2.21565 0.00072 0.00351 -0.02424 -0.02073 2.19492 A4 2.06471 -0.00077 -0.00150 0.00692 0.00542 2.07013 A5 2.24278 0.00154 0.00179 -0.01005 -0.00826 2.23451 A6 1.97568 -0.00078 -0.00029 0.00309 0.00279 1.97848 A7 1.99128 -0.00101 -0.00020 0.00136 0.00116 1.99244 A8 2.20739 0.00171 0.00091 -0.00255 -0.00164 2.20574 A9 2.08452 -0.00070 -0.00071 0.00119 0.00047 2.08499 A10 2.17212 0.00020 -0.00080 0.00348 0.00268 2.17480 A11 2.15006 -0.00027 -0.00005 -0.00275 -0.00280 2.14726 A12 1.96100 0.00007 0.00085 -0.00073 0.00012 1.96112 A13 2.18610 0.00082 0.00228 -0.00886 -0.00664 2.17945 A14 2.08820 0.00121 0.00136 0.00415 0.00544 2.09365 A15 2.00882 -0.00204 -0.00370 0.00431 0.00054 2.00936 A16 2.23635 -0.00038 -0.00101 0.00346 -0.00428 2.23207 A17 1.92955 0.00055 0.00107 0.00485 -0.00080 1.92876 A18 2.11608 -0.00007 0.00017 0.00113 -0.00546 2.11062 A19 2.12325 0.00120 -0.00014 -0.00154 -0.00169 2.12156 A20 2.03003 0.00042 -0.00034 -0.00133 -0.00167 2.02836 A21 1.78913 0.00029 0.00092 0.00061 0.00154 1.79066 A22 1.91265 -0.00010 -0.00033 0.00175 0.00141 1.91406 A23 1.91385 -0.00027 -0.00040 0.00131 0.00091 1.91476 A24 1.95547 -0.00001 -0.00003 -0.00159 -0.00162 1.95385 A25 1.95698 0.00004 -0.00006 -0.00129 -0.00135 1.95564 A26 1.93051 0.00005 -0.00006 -0.00054 -0.00061 1.92991 A27 1.83512 0.00057 0.00141 -0.00443 -0.00302 1.83209 A28 1.81775 0.00053 0.00063 0.00111 0.00174 1.81949 A29 1.98293 0.00051 -0.00110 0.00588 0.00477 1.98770 A30 1.93805 -0.00045 -0.00023 -0.00064 -0.00087 1.93718 A31 1.94384 -0.00052 -0.00014 -0.00208 -0.00222 1.94162 A32 1.94024 -0.00054 -0.00045 0.00017 -0.00028 1.93995 D1 -0.01499 0.00014 -0.00552 0.04361 0.03809 0.02310 D2 3.13343 -0.00001 -0.00585 0.05056 0.04472 -3.10504 D3 -3.06532 0.00001 -0.01044 0.06053 0.05009 -3.01523 D4 0.08309 -0.00014 -0.01076 0.06749 0.05672 0.13981 D5 -1.26640 -0.00009 0.01738 -0.10585 -0.08847 -1.35487 D6 1.86207 -0.00041 0.02626 -0.14475 -0.11849 1.74358 D7 1.79068 0.00000 0.02187 -0.12125 -0.09939 1.69129 D8 -1.36405 -0.00032 0.03075 -0.16015 -0.12941 -1.49346 D9 3.03932 0.00013 0.00196 -0.00304 -0.00108 3.03824 D10 -0.10186 -0.00004 0.00084 0.00318 0.00403 -0.09783 D11 -0.09573 -0.00001 0.00165 0.00361 0.00525 -0.09048 D12 3.04627 -0.00019 0.00053 0.00983 0.01036 3.05663 D13 0.00594 -0.00027 0.00009 -0.00692 -0.00684 -0.00089 D14 -3.13832 -0.00014 -0.00006 -0.00495 -0.00501 3.13986 D15 -3.13522 -0.00045 -0.00108 -0.00041 -0.00148 -3.13670 D16 0.00370 -0.00032 -0.00122 0.00157 0.00034 0.00405 D17 -3.08337 -0.00117 -0.00820 -0.07949 -0.08738 3.11244 D18 0.00553 0.00115 0.00237 0.12821 0.13026 0.13580 D19 0.05584 -0.00105 -0.00833 -0.07772 -0.08575 -0.02990 D20 -3.13844 0.00127 0.00223 0.12997 0.13190 -3.00655 D21 -0.05688 0.00026 -0.02542 0.15875 0.13333 0.07645 D22 3.07288 -0.00001 -0.01751 0.12357 0.10607 -3.10424 D23 -3.12832 -0.00119 -0.00485 -0.10182 -0.10631 3.04856 D24 -0.03520 0.00093 0.00487 0.08932 0.09382 0.05862 D25 2.05058 -0.00022 0.00481 -0.04156 -0.03675 2.01383 D26 -2.19297 -0.00026 0.00542 -0.04365 -0.03824 -2.23121 D27 -0.07927 -0.00028 0.00468 -0.03942 -0.03474 -0.11401 D28 -3.14039 -0.00003 0.00000 -0.00131 -0.00131 3.14148 D29 -1.06102 0.00007 0.00031 -0.00202 -0.00172 -1.06274 D30 1.06113 -0.00010 -0.00024 -0.00075 -0.00099 1.06014 Item Value Threshold Converged? Maximum Force 0.003430 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.440335 0.001800 NO RMS Displacement 0.112194 0.001200 NO Predicted change in Energy=-4.978892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284475 0.629333 -1.081745 2 1 0 -3.361176 0.582548 -0.870590 3 6 0 -1.375225 0.519576 -0.102938 4 1 0 -1.727113 0.357689 0.927956 5 6 0 0.086123 0.602878 -0.212729 6 1 0 0.613096 0.582536 0.755148 7 6 0 0.794152 0.703289 -1.347277 8 1 0 0.357442 0.735315 -2.354017 9 6 0 -1.991020 0.696836 -2.532822 10 6 0 2.268158 0.784658 -1.371478 11 8 0 -2.027562 -0.240702 -3.286639 12 8 0 -1.695114 1.910592 -3.120656 13 8 0 2.990693 0.848691 -2.335011 14 8 0 2.786328 0.567851 -0.107394 15 6 0 4.234199 0.500975 -0.010132 16 1 0 4.393883 0.327717 1.058590 17 1 0 4.606615 -0.329319 -0.619552 18 1 0 4.670767 1.448468 -0.342687 19 6 0 -1.570713 3.118719 -2.338916 20 1 0 -0.521513 3.419476 -2.447168 21 1 0 -2.237620 3.832761 -2.837460 22 1 0 -1.840249 2.995286 -1.289164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098208 0.000000 3 C 1.340464 2.130083 0.000000 4 H 2.103174 2.440387 1.101261 0.000000 5 C 2.525000 3.509567 1.467832 2.156178 0.000000 6 H 3.431076 4.293933 2.166494 2.357328 1.102225 7 C 3.090942 4.184323 2.507653 3.413635 1.341115 8 H 2.934218 4.006497 2.848866 3.906318 2.162469 9 C 1.481991 2.157176 2.512958 3.487356 3.115475 10 C 4.564487 5.655187 3.867002 4.629459 2.477301 11 O 2.384223 2.879854 3.337591 4.267452 3.824684 12 O 2.479139 3.098752 3.338244 4.336334 3.652254 13 O 5.426434 6.523925 4.914438 5.757232 3.605694 14 O 5.163931 6.194715 4.161836 4.635436 2.702486 15 C 6.607416 7.644395 5.610223 6.036372 4.154271 16 H 7.019436 7.995475 5.888002 6.122464 4.499863 17 H 6.972787 8.023728 6.063821 6.556132 4.633502 18 H 7.042200 8.095715 6.121629 6.613410 4.663783 19 C 2.878712 3.434226 3.434146 4.280210 3.687172 20 H 3.571738 4.312476 3.825396 4.713753 3.646254 21 H 3.653311 3.961672 4.381612 5.149281 4.766669 22 H 2.416215 2.882660 2.784334 3.447511 3.254725 6 7 8 9 10 6 H 0.000000 7 C 2.113659 0.000000 8 H 3.123397 1.097846 0.000000 9 C 4.195859 3.027002 2.355574 0.000000 10 C 2.702337 1.476449 2.149105 4.415544 0.000000 11 O 4.897635 3.551663 2.740554 1.203557 4.813773 12 O 4.702491 3.286167 2.486362 1.380693 4.476033 13 O 3.908054 2.412789 2.635758 4.987950 1.206048 14 O 2.338190 2.350409 3.312830 5.359328 1.383263 15 C 3.701986 3.696325 4.536294 6.719798 2.408124 16 H 3.801495 4.345955 5.301403 7.334949 3.260788 17 H 4.320819 4.016309 4.711399 6.945673 2.697169 18 H 4.291826 4.073406 4.812359 7.052733 2.696588 19 C 4.557903 3.522817 3.065718 2.465721 4.595727 20 H 4.426104 3.212228 2.825944 3.095086 3.985177 21 H 5.621154 4.604984 4.069673 3.160323 5.634009 22 H 4.002433 3.492376 3.327345 2.617688 4.666118 11 12 13 14 15 11 O 0.000000 12 O 2.183148 0.000000 13 O 5.222571 4.868434 0.000000 14 O 5.825366 5.564712 2.254532 0.000000 15 C 7.106000 6.842451 2.659376 1.452675 0.000000 16 H 7.774257 7.552978 3.709028 2.000354 1.094387 17 H 7.150769 7.140343 2.634713 2.093003 1.095205 18 H 7.509178 6.960970 2.674273 2.093313 1.094956 19 C 3.520312 1.444356 5.095043 5.520003 6.780327 20 H 4.045960 2.026735 4.353976 4.954606 6.088809 21 H 4.103533 2.017238 6.040892 6.584296 7.808907 22 H 3.807441 2.133539 5.388846 5.356700 6.690025 16 17 18 19 20 16 H 0.000000 17 H 1.814693 0.000000 18 H 1.815578 1.800360 0.000000 19 C 7.410071 7.280423 6.762451 0.000000 20 H 6.783099 6.609943 5.939148 1.096811 0.000000 21 H 8.452300 8.311773 7.722341 1.096889 1.807804 22 H 7.175812 7.284465 6.758830 1.090809 1.805540 21 22 21 H 0.000000 22 H 1.804574 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 2.245942 1.269917 -0.077036 2 1 0 3.196580 1.816478 -0.016871 3 6 0 1.077368 1.869231 0.191482 4 1 0 1.081501 2.938267 0.455904 5 6 0 -0.264057 1.273354 0.197761 6 1 0 -1.057458 1.951972 0.551161 7 6 0 -0.580939 0.023359 -0.170596 8 1 0 0.140012 -0.722389 -0.530257 9 6 0 2.413532 -0.109268 -0.592846 10 6 0 -1.960399 -0.501564 -0.132563 11 8 0 2.571976 -0.396366 -1.750870 12 8 0 2.445012 -1.174565 0.284916 13 8 0 -2.346661 -1.593996 -0.467147 14 8 0 -2.856603 0.511444 0.157350 15 6 0 -4.264375 0.156528 0.107583 16 1 0 -4.757335 1.098522 0.367049 17 1 0 -4.524904 -0.177155 -0.902493 18 1 0 -4.472593 -0.631411 0.838832 19 6 0 2.224873 -0.994010 1.700932 20 1 0 1.297305 -1.538714 1.915198 21 1 0 3.085838 -1.483360 2.172569 22 1 0 2.149586 0.050386 2.006603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6991594 0.4617345 0.4306852 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 410.9568715461 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.015850 -0.006983 -0.002835 Ang= -2.01 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) = -0.210215625507 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9947 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 0.003180188 -0.001106220 0.004707950 2 1 0.000812976 -0.000289762 -0.000012051 3 6 -0.001107404 0.000917195 -0.001998721 4 1 -0.000063426 0.000760990 -0.000302008 5 6 -0.001384435 -0.000116689 -0.001845614 6 1 -0.000071582 -0.000421376 0.000116127 7 6 -0.003541059 0.006106707 0.002800395 8 1 0.000615148 -0.000832032 -0.000139808 9 6 -0.002773394 0.003066398 0.002368230 10 6 0.001023758 -0.016801594 -0.000586823 11 8 0.000196911 -0.003512212 -0.004558057 12 8 0.000078823 -0.000553339 -0.000582578 13 8 0.002014314 0.006999535 -0.002639764 14 8 0.000967577 0.003880330 0.002064919 15 6 0.000441703 0.000778994 0.000480725 16 1 -0.000021968 -0.000056101 0.000193310 17 1 -0.000387996 -0.000020088 -0.000206455 18 1 -0.000141002 -0.000218518 0.000039202 19 6 0.000207556 0.000362260 -0.000154839 20 1 0.000396820 0.000629525 0.000354791 21 1 -0.000182689 0.000507165 -0.000021433 22 1 -0.000260819 -0.000081170 -0.000077498 ------------------------------------------------------------------- Cartesian Forces: Max 0.016801594 RMS 0.002829321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005584754 RMS 0.001868681 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 11 10 DE= 1.12D-03 DEPred=-4.98D-04 R=-2.26D+00 Trust test=-2.26D+00 RLast= 4.02D-01 DXMaxT set to 5.07D-01 ITU= -1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78284. Iteration 1 RMS(Cart)= 0.08811491 RMS(Int)= 0.00269435 Iteration 2 RMS(Cart)= 0.00545988 RMS(Int)= 0.00022016 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00022011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07531 -0.00079 0.00371 0.00000 0.00371 2.07903 R2 2.53311 -0.00268 -0.00141 0.00000 -0.00141 2.53170 R3 2.80056 0.00217 -0.00192 0.00000 -0.00192 2.79863 R4 2.08108 -0.00037 0.00245 0.00000 0.00245 2.08353 R5 2.77380 -0.00054 0.00044 0.00000 0.00044 2.77424 R6 2.08290 0.00008 0.00192 0.00000 0.00192 2.08483 R7 2.53434 -0.00120 -0.00080 0.00000 -0.00080 2.53354 R8 2.07463 -0.00014 0.00193 0.00000 0.00193 2.07656 R9 2.79008 0.00360 0.00024 0.00000 0.00024 2.79033 R10 2.27439 0.00558 0.00223 0.00000 0.00223 2.27662 R11 2.60913 0.00102 0.00327 0.00000 0.00327 2.61240 R12 2.27910 0.00369 -0.00041 0.00000 -0.00041 2.27869 R13 2.61399 0.00199 -0.00129 0.00000 -0.00129 2.61270 R14 2.72944 0.00125 -0.00141 0.00000 -0.00141 2.72803 R15 2.74516 -0.00010 0.00054 0.00000 0.00054 2.74569 R16 2.06809 0.00019 0.00049 0.00000 0.00049 2.06859 R17 2.06964 0.00000 -0.00012 0.00000 -0.00012 2.06952 R18 2.06917 -0.00026 -0.00018 0.00000 -0.00018 2.06899 R19 2.07267 0.00052 -0.00005 0.00000 -0.00005 2.07262 R20 2.07282 0.00045 0.00136 0.00000 0.00136 2.07418 R21 2.06133 0.00000 0.00004 0.00000 0.00004 2.06138 A1 2.11898 -0.00246 -0.00786 0.00000 -0.00786 2.11113 A2 1.96529 -0.00201 -0.00765 0.00000 -0.00765 1.95764 A3 2.19492 0.00452 0.01623 0.00000 0.01623 2.21115 A4 2.07013 -0.00259 -0.00424 0.00000 -0.00424 2.06588 A5 2.23451 0.00484 0.00647 0.00000 0.00647 2.24098 A6 1.97848 -0.00224 -0.00219 0.00000 -0.00219 1.97629 A7 1.99244 -0.00213 -0.00091 0.00000 -0.00091 1.99153 A8 2.20574 0.00396 0.00129 0.00000 0.00129 2.20703 A9 2.08499 -0.00182 -0.00037 0.00000 -0.00037 2.08462 A10 2.17480 0.00072 -0.00210 0.00000 -0.00210 2.17271 A11 2.14726 -0.00028 0.00219 0.00000 0.00219 2.14945 A12 1.96112 -0.00044 -0.00009 0.00000 -0.00009 1.96103 A13 2.17945 0.00188 0.00520 0.00000 0.00522 2.18467 A14 2.09365 -0.00054 -0.00426 0.00000 -0.00424 2.08941 A15 2.00936 -0.00133 -0.00042 0.00000 -0.00040 2.00895 A16 2.23207 0.00026 0.00335 0.00000 0.00451 2.23658 A17 1.92876 0.00047 0.00062 0.00000 0.00178 1.93054 A18 2.11062 0.00050 0.00428 0.00000 0.00543 2.11606 A19 2.12156 0.00064 0.00132 0.00000 0.00132 2.12288 A20 2.02836 0.00073 0.00131 0.00000 0.00131 2.02966 A21 1.79066 0.00007 -0.00120 0.00000 -0.00120 1.78946 A22 1.91406 -0.00070 -0.00110 0.00000 -0.00110 1.91296 A23 1.91476 0.00005 -0.00071 0.00000 -0.00071 1.91404 A24 1.95385 0.00024 0.00127 0.00000 0.00127 1.95512 A25 1.95564 0.00014 0.00105 0.00000 0.00105 1.95669 A26 1.92991 0.00016 0.00048 0.00000 0.00048 1.93038 A27 1.83209 0.00109 0.00237 0.00000 0.00237 1.83446 A28 1.81949 0.00033 -0.00136 0.00000 -0.00136 1.81813 A29 1.98770 -0.00052 -0.00374 0.00000 -0.00374 1.98397 A30 1.93718 -0.00033 0.00068 0.00000 0.00068 1.93787 A31 1.94162 -0.00020 0.00174 0.00000 0.00174 1.94336 A32 1.93995 -0.00028 0.00022 0.00000 0.00022 1.94017 D1 0.02310 -0.00050 -0.02981 0.00000 -0.02981 -0.00672 D2 -3.10504 -0.00058 -0.03501 0.00000 -0.03501 -3.14005 D3 -3.01523 -0.00099 -0.03921 0.00000 -0.03921 -3.05445 D4 0.13981 -0.00106 -0.04441 0.00000 -0.04441 0.09541 D5 -1.35487 -0.00046 0.06926 0.00000 0.06926 -1.28560 D6 1.74358 -0.00030 0.09276 0.00000 0.09276 1.83633 D7 1.69129 -0.00007 0.07781 0.00000 0.07781 1.76910 D8 -1.49346 0.00008 0.10131 0.00000 0.10130 -1.39215 D9 3.03824 0.00016 0.00085 0.00000 0.00085 3.03909 D10 -0.09783 -0.00025 -0.00315 0.00000 -0.00315 -0.10098 D11 -0.09048 0.00009 -0.00411 0.00000 -0.00411 -0.09459 D12 3.05663 -0.00032 -0.00811 0.00000 -0.00811 3.04852 D13 -0.00089 -0.00013 0.00535 0.00000 0.00535 0.00446 D14 3.13986 0.00046 0.00392 0.00000 0.00392 -3.13941 D15 -3.13670 -0.00055 0.00116 0.00000 0.00116 -3.13554 D16 0.00405 0.00004 -0.00027 0.00000 -0.00027 0.00378 D17 3.11244 0.00423 0.06840 0.00000 0.06841 -3.10234 D18 0.13580 -0.00438 -0.10198 0.00000 -0.10198 0.03381 D19 -0.02990 0.00476 0.06713 0.00000 0.06713 0.03723 D20 -3.00655 -0.00385 -0.10325 0.00000 -0.10326 -3.10981 D21 0.07645 -0.00076 -0.10437 0.00000 -0.10438 -0.02793 D22 -3.10424 -0.00054 -0.08303 0.00000 -0.08302 3.09592 D23 3.04856 0.00438 0.08322 0.00000 0.08322 3.13178 D24 0.05862 -0.00352 -0.07345 0.00000 -0.07344 -0.01482 D25 2.01383 -0.00021 0.02877 0.00000 0.02877 2.04260 D26 -2.23121 0.00002 0.02994 0.00000 0.02994 -2.20128 D27 -0.11401 -0.00040 0.02720 0.00000 0.02720 -0.08681 D28 3.14148 0.00015 0.00102 0.00000 0.00102 -3.14068 D29 -1.06274 0.00015 0.00134 0.00000 0.00134 -1.06139 D30 1.06014 -0.00007 0.00077 0.00000 0.00077 1.06091 Item Value Threshold Converged? Maximum Force 0.005585 0.000450 NO RMS Force 0.001869 0.000300 NO Maximum Displacement 0.344998 0.001800 NO RMS Displacement 0.087949 0.001200 NO Predicted change in Energy=-1.008452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297850 0.629784 -1.093674 2 1 0 -3.373564 0.579626 -0.868500 3 6 0 -1.383914 0.510258 -0.121420 4 1 0 -1.735826 0.366475 0.913527 5 6 0 0.079124 0.553408 -0.234895 6 1 0 0.607042 0.531303 0.733588 7 6 0 0.788503 0.616313 -1.370796 8 1 0 0.349419 0.647835 -2.377635 9 6 0 -2.035295 0.724644 -2.548097 10 6 0 2.264312 0.653831 -1.400185 11 8 0 -2.152461 -0.180120 -3.334906 12 8 0 -1.643521 1.931702 -3.096385 13 8 0 2.988018 0.747309 -2.360153 14 8 0 2.778874 0.571480 -0.119570 15 6 0 4.227317 0.584939 -0.005894 16 1 0 4.381358 0.510282 1.075287 17 1 0 4.645854 -0.274295 -0.540575 18 1 0 4.620298 1.521629 -0.414431 19 6 0 -1.513920 3.122651 -2.290867 20 1 0 -0.452512 3.392818 -2.348802 21 1 0 -2.137890 3.864502 -2.805715 22 1 0 -1.833692 2.988798 -1.256582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100173 0.000000 3 C 1.339717 2.126417 0.000000 4 H 2.100966 2.429658 1.102557 0.000000 5 C 2.528505 3.510441 1.468066 2.155890 0.000000 6 H 3.433217 4.291182 2.166884 2.355542 1.103243 7 C 3.098799 4.192428 2.508303 3.413618 1.340689 8 H 2.942263 4.017803 2.848486 3.906297 2.161784 9 C 1.480973 2.152450 2.521709 3.492965 3.138629 10 C 4.572510 5.663377 3.868514 4.630005 2.478514 11 O 2.387509 2.855077 3.375466 4.303665 3.889485 12 O 2.476689 3.128040 3.307312 4.305560 3.613215 13 O 5.436744 6.536274 4.917510 5.759923 3.607767 14 O 5.169662 6.197859 4.163238 4.635928 2.702273 15 C 6.615367 7.649674 5.612917 6.037560 4.154629 16 H 7.023567 7.995120 5.888164 6.121012 4.497517 17 H 7.024123 8.071418 6.095024 6.576537 4.651189 18 H 7.008390 8.061971 6.095841 6.595314 4.646714 19 C 2.874405 3.456643 3.398235 4.232480 3.655930 20 H 3.551757 4.317163 3.760039 4.631246 3.579593 21 H 3.663342 4.008754 4.361751 5.121583 4.742111 22 H 2.409757 2.885468 2.762979 3.405220 3.260956 6 7 8 9 10 6 H 0.000000 7 C 2.113903 0.000000 8 H 3.124045 1.098870 0.000000 9 C 4.217675 3.061309 2.392032 0.000000 10 C 2.704541 1.476578 2.149944 4.450768 0.000000 11 O 4.967254 3.625093 2.803797 1.204738 4.893516 12 O 4.657772 3.259240 2.477241 1.382424 4.447607 13 O 3.909851 2.415337 2.640532 5.026879 1.205830 14 O 2.333741 2.351415 3.317671 5.394203 1.382581 15 C 3.695416 3.699916 4.546120 6.760372 2.408772 16 H 3.789811 4.347778 5.310191 7.372131 3.260438 17 H 4.310972 4.044948 4.762822 7.047395 2.696681 18 H 4.290095 4.051775 4.781014 7.034532 2.697305 19 C 4.512304 3.525538 3.099076 2.467476 4.600373 20 H 4.337285 3.194619 2.859869 3.108709 3.972789 21 H 5.583147 4.601468 4.088631 3.152079 5.627016 22 H 3.994651 3.538027 3.391583 2.614392 4.718721 11 12 13 14 15 11 O 0.000000 12 O 2.185338 0.000000 13 O 5.313642 4.836939 0.000000 14 O 5.934758 5.501746 2.257181 0.000000 15 C 7.236656 6.769907 2.665476 1.452959 0.000000 16 H 7.913106 7.464747 3.714812 1.999846 1.094648 17 H 7.350799 7.138265 2.665138 2.092413 1.095144 18 H 7.569371 6.826160 2.655135 2.092981 1.094863 19 C 3.522222 1.443613 5.090629 5.445281 6.680037 20 H 4.077758 2.027867 4.340056 4.834385 5.939208 21 H 4.079120 2.016087 6.015842 6.498765 7.688328 22 H 3.803036 2.130374 5.430564 5.330289 6.639170 16 17 18 19 20 16 H 0.000000 17 H 1.815634 0.000000 18 H 1.816363 1.800530 0.000000 19 C 7.273911 7.248833 6.611574 0.000000 20 H 6.587845 6.535345 5.742520 1.096784 0.000000 21 H 8.295395 8.263152 7.541909 1.097611 1.808800 22 H 7.085725 7.290058 6.672015 1.090833 1.806609 21 22 21 H 0.000000 22 H 1.805328 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 2.256772 1.255687 -0.098762 2 1 0 3.203439 1.814071 -0.049677 3 6 0 1.086065 1.861575 0.140379 4 1 0 1.093761 2.934403 0.394568 5 6 0 -0.261971 1.280482 0.121817 6 1 0 -1.055127 1.971451 0.454401 7 6 0 -0.586968 0.033745 -0.248956 8 1 0 0.134507 -0.722578 -0.588020 9 6 0 2.454254 -0.140034 -0.552901 10 6 0 -1.972930 -0.475507 -0.241717 11 8 0 2.703362 -0.473277 -1.683515 12 8 0 2.377860 -1.175069 0.360314 13 8 0 -2.360949 -1.583011 -0.519029 14 8 0 -2.853529 0.515456 0.150800 15 6 0 -4.259051 0.149211 0.189051 16 1 0 -4.737305 1.076983 0.518849 17 1 0 -4.588376 -0.149212 -0.811862 18 1 0 -4.407733 -0.667434 0.902991 19 6 0 2.142309 -0.930889 1.763492 20 1 0 1.182853 -1.415779 1.980888 21 1 0 2.968338 -1.447905 2.268587 22 1 0 2.120812 0.127596 2.026292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7028341 0.4592983 0.4298371 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 410.7508698598 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 Lowest energy guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002955 -0.001497 -0.000598 Ang= -0.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.012882 0.005485 0.002233 Ang= 1.62 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) = -0.211432912629 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9946 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 0.000747447 -0.001027769 0.004470580 2 1 0.001122275 0.000200891 0.000031807 3 6 -0.000301904 0.000782052 -0.001496041 4 1 0.000218313 0.000115105 -0.000744275 5 6 -0.001477327 0.000170931 -0.001224326 6 1 -0.000297258 -0.000466736 -0.000274623 7 6 -0.003296332 0.000425502 0.001013526 8 1 0.000293763 -0.000616860 0.000219767 9 6 0.000285614 0.002062429 0.001267370 10 6 0.000357545 -0.000190789 0.001328567 11 8 0.000108230 -0.001486581 -0.002924208 12 8 -0.001153731 -0.001981079 -0.001297552 13 8 0.001846023 0.000386175 -0.002733517 14 8 0.001184519 -0.000126017 0.001366972 15 6 0.000055229 0.000024116 0.000322064 16 1 0.000098950 -0.000010324 0.000041461 17 1 -0.000166513 0.000058742 -0.000011092 18 1 -0.000160633 -0.000090975 -0.000018238 19 6 0.000223025 0.000472146 0.000089886 20 1 0.000322677 0.000457777 0.000372374 21 1 0.000075863 0.000443778 0.000170092 22 1 -0.000085775 0.000397483 0.000029406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004470580 RMS 0.001130528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003314036 RMS 0.001012201 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 9 11 10 12 ITU= 0 -1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00230 0.00242 0.00828 0.01292 Eigenvalues --- 0.01295 0.01300 0.01518 0.01546 0.01600 Eigenvalues --- 0.01644 0.02338 0.02682 0.04681 0.05327 Eigenvalues --- 0.10153 0.10389 0.11014 0.11061 0.14633 Eigenvalues --- 0.15894 0.15989 0.15998 0.16003 0.16014 Eigenvalues --- 0.16029 0.16056 0.16132 0.16345 0.18577 Eigenvalues --- 0.20930 0.21954 0.22561 0.24334 0.24748 Eigenvalues --- 0.25017 0.25039 0.27296 0.28003 0.28757 Eigenvalues --- 0.30207 0.36261 0.37116 0.37214 0.37217 Eigenvalues --- 0.37230 0.37230 0.37232 0.37234 0.37248 Eigenvalues --- 0.37480 0.39449 0.41004 0.41867 0.42664 Eigenvalues --- 0.47251 0.54159 0.70158 0.80866 0.92331 RFO step: Lambda=-2.88660320D-04 EMin= 1.99470048D-03 Quartic linear search produced a step of -0.00147. Iteration 1 RMS(Cart)= 0.05367264 RMS(Int)= 0.00052407 Iteration 2 RMS(Cart)= 0.00089504 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07903 -0.00110 0.00000 -0.00394 -0.00394 2.07509 R2 2.53170 -0.00277 0.00000 -0.00548 -0.00548 2.52622 R3 2.79863 0.00224 0.00000 0.00687 0.00687 2.80550 R4 2.08353 -0.00078 0.00000 -0.00280 -0.00280 2.08073 R5 2.77424 -0.00157 0.00000 -0.00715 -0.00715 2.76710 R6 2.08483 -0.00037 0.00000 -0.00168 -0.00168 2.08315 R7 2.53354 -0.00119 0.00000 -0.00254 -0.00254 2.53100 R8 2.07656 -0.00034 0.00000 -0.00158 -0.00158 2.07498 R9 2.79033 0.00321 0.00000 0.01039 0.01039 2.80072 R10 2.27662 0.00302 0.00000 0.00382 0.00382 2.28044 R11 2.61240 -0.00011 0.00000 -0.00140 -0.00140 2.61101 R12 2.27869 0.00331 0.00000 0.00413 0.00413 2.28282 R13 2.61270 0.00196 0.00000 0.00516 0.00516 2.61786 R14 2.72803 0.00188 0.00000 0.00508 0.00508 2.73311 R15 2.74569 -0.00015 0.00000 -0.00062 -0.00062 2.74508 R16 2.06859 0.00006 0.00000 -0.00016 -0.00016 2.06843 R17 2.06952 -0.00010 0.00000 -0.00041 -0.00041 2.06911 R18 2.06899 -0.00013 0.00000 -0.00046 -0.00046 2.06853 R19 2.07262 0.00041 0.00000 0.00084 0.00084 2.07346 R20 2.07418 0.00018 0.00000 -0.00009 -0.00009 2.07409 R21 2.06138 0.00000 0.00000 -0.00019 -0.00019 2.06118 A1 2.11113 -0.00102 0.00000 -0.00121 -0.00122 2.10991 A2 1.95764 -0.00048 0.00000 0.00266 0.00265 1.96029 A3 2.21115 0.00151 0.00001 -0.00097 -0.00097 2.21018 A4 2.06588 -0.00115 0.00000 -0.00179 -0.00180 2.06409 A5 2.24098 0.00222 0.00000 0.00378 0.00377 2.24476 A6 1.97629 -0.00108 0.00000 -0.00194 -0.00195 1.97434 A7 1.99153 -0.00124 0.00000 -0.00362 -0.00364 1.98790 A8 2.20703 0.00218 0.00000 0.00561 0.00559 2.21262 A9 2.08462 -0.00093 0.00000 -0.00197 -0.00199 2.08263 A10 2.17271 0.00031 0.00000 0.00072 0.00069 2.17340 A11 2.14945 -0.00029 0.00000 -0.00157 -0.00159 2.14786 A12 1.96103 -0.00002 0.00000 0.00087 0.00084 1.96187 A13 2.18467 0.00103 0.00000 0.00254 0.00254 2.18721 A14 2.08941 0.00089 0.00000 0.00369 0.00369 2.09309 A15 2.00895 -0.00192 0.00000 -0.00615 -0.00615 2.00280 A16 2.23658 -0.00038 0.00000 -0.00189 -0.00189 2.23469 A17 1.93054 0.00036 0.00000 0.00239 0.00239 1.93293 A18 2.11606 0.00002 0.00000 -0.00051 -0.00051 2.11555 A19 2.12288 0.00117 0.00000 0.00306 0.00306 2.12594 A20 2.02966 0.00045 0.00000 0.00094 0.00094 2.03061 A21 1.78946 0.00024 0.00000 0.00222 0.00222 1.79168 A22 1.91296 -0.00023 0.00000 -0.00118 -0.00118 1.91177 A23 1.91404 -0.00020 0.00000 -0.00099 -0.00099 1.91306 A24 1.95512 0.00005 0.00000 -0.00003 -0.00003 1.95509 A25 1.95669 0.00006 0.00000 0.00013 0.00013 1.95682 A26 1.93038 0.00008 0.00000 -0.00009 -0.00009 1.93029 A27 1.83446 0.00068 0.00000 0.00365 0.00365 1.83811 A28 1.81813 0.00048 0.00000 0.00370 0.00370 1.82183 A29 1.98397 0.00031 0.00000 0.00237 0.00236 1.98633 A30 1.93787 -0.00043 0.00000 -0.00286 -0.00287 1.93500 A31 1.94336 -0.00045 0.00000 -0.00308 -0.00309 1.94027 A32 1.94017 -0.00049 0.00000 -0.00310 -0.00310 1.93707 D1 -0.00672 -0.00001 -0.00001 0.01188 0.01187 0.00515 D2 -3.14005 -0.00015 -0.00001 0.00487 0.00486 -3.13519 D3 -3.05445 -0.00021 -0.00002 0.00479 0.00477 -3.04968 D4 0.09541 -0.00035 -0.00002 -0.00222 -0.00224 0.09317 D5 -1.28560 -0.00018 0.00003 -0.06441 -0.06439 -1.34999 D6 1.83633 -0.00039 0.00004 -0.05881 -0.05878 1.77756 D7 1.76910 -0.00003 0.00003 -0.05800 -0.05797 1.71113 D8 -1.39215 -0.00024 0.00004 -0.05240 -0.05236 -1.44451 D9 3.03909 0.00013 0.00000 0.00219 0.00219 3.04127 D10 -0.10098 -0.00009 0.00000 -0.00876 -0.00876 -0.10975 D11 -0.09459 0.00000 0.00000 -0.00452 -0.00453 -0.09912 D12 3.04852 -0.00022 0.00000 -0.01547 -0.01548 3.03304 D13 0.00446 -0.00024 0.00000 -0.00995 -0.00995 -0.00549 D14 -3.13941 0.00000 0.00000 0.00434 0.00434 -3.13507 D15 -3.13554 -0.00048 0.00000 -0.02143 -0.02143 3.12622 D16 0.00378 -0.00024 0.00000 -0.00714 -0.00714 -0.00336 D17 -3.10234 -0.00001 0.00003 0.02713 0.02716 -3.07518 D18 0.03381 -0.00005 -0.00004 0.02486 0.02482 0.05863 D19 0.03723 0.00021 0.00003 0.03987 0.03989 0.07712 D20 -3.10981 0.00017 -0.00004 0.03759 0.03755 -3.07225 D21 -0.02793 0.00004 -0.00004 0.02748 0.02745 -0.00048 D22 3.09592 -0.00012 -0.00003 0.03262 0.03258 3.12849 D23 3.13178 0.00001 0.00003 0.00059 0.00062 3.13240 D24 -0.01482 -0.00003 -0.00003 -0.00151 -0.00154 -0.01636 D25 2.04260 -0.00022 0.00001 -0.02366 -0.02365 2.01896 D26 -2.20128 -0.00020 0.00001 -0.02373 -0.02371 -2.22499 D27 -0.08681 -0.00031 0.00001 -0.02374 -0.02372 -0.11054 D28 -3.14068 0.00001 0.00000 -0.00017 -0.00017 -3.14085 D29 -1.06139 0.00008 0.00000 0.00044 0.00044 -1.06096 D30 1.06091 -0.00010 0.00000 -0.00106 -0.00105 1.05986 Item Value Threshold Converged? Maximum Force 0.003314 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.197004 0.001800 NO RMS Displacement 0.053702 0.001200 NO Predicted change in Energy=-1.477183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281204 0.637669 -1.086479 2 1 0 -3.353419 0.592563 -0.853839 3 6 0 -1.363966 0.521019 -0.121003 4 1 0 -1.711540 0.373527 0.913311 5 6 0 0.095127 0.563025 -0.236804 6 1 0 0.620811 0.540848 0.731880 7 6 0 0.808466 0.613164 -1.369270 8 1 0 0.374808 0.624411 -2.377979 9 6 0 -2.024415 0.731410 -2.545701 10 6 0 2.290040 0.645064 -1.390892 11 8 0 -2.088020 -0.187198 -3.325687 12 8 0 -1.697371 1.948906 -3.111210 13 8 0 3.018349 0.753288 -2.348577 14 8 0 2.801959 0.540123 -0.107918 15 6 0 4.249698 0.546689 0.011026 16 1 0 4.402011 0.454315 1.090998 17 1 0 4.665941 -0.305209 -0.536584 18 1 0 4.646342 1.488137 -0.382087 19 6 0 -1.595346 3.154597 -2.318947 20 1 0 -0.542593 3.456661 -2.385135 21 1 0 -2.242140 3.875580 -2.835164 22 1 0 -1.903864 3.026585 -1.280620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098090 0.000000 3 C 1.336816 2.121342 0.000000 4 H 2.096055 2.422099 1.101075 0.000000 5 C 2.524771 3.503437 1.464284 2.150051 0.000000 6 H 3.426002 4.279215 2.160357 2.345373 1.102354 7 C 3.102682 4.193732 2.507215 3.408524 1.339346 8 H 2.953397 4.027865 2.850960 3.904918 2.160236 9 C 1.484607 2.155906 2.521828 3.491523 3.138760 10 C 4.581375 5.669199 3.870371 4.625551 2.481188 11 O 2.394113 2.884319 3.360926 4.292465 3.856185 12 O 2.481882 3.110930 3.330370 4.321896 3.660045 13 O 5.448993 6.546717 4.921456 5.758123 3.611234 14 O 5.177416 6.200631 4.165989 4.630586 2.709995 15 C 6.623102 7.652286 5.615275 6.031622 4.161989 16 H 7.031386 7.996762 5.892358 6.116666 4.508229 17 H 7.032370 8.075690 6.100421 6.575343 4.662192 18 H 7.015009 8.063546 6.093216 6.583545 4.646557 19 C 2.885187 3.435314 3.438056 4.265600 3.729512 20 H 3.557526 4.295191 3.797228 4.663893 3.659937 21 H 3.680149 3.992341 4.403515 5.157225 4.815321 22 H 2.426314 2.864928 2.813195 3.448049 3.339858 6 7 8 9 10 6 H 0.000000 7 C 2.110752 0.000000 8 H 3.120693 1.098034 0.000000 9 C 4.216167 3.069721 2.407457 0.000000 10 C 2.702470 1.482075 2.154735 4.467165 0.000000 11 O 4.932714 3.585774 2.760866 1.206758 4.858344 12 O 4.703821 3.331334 2.566290 1.381685 4.534198 13 O 3.909288 2.421210 2.646844 5.046663 1.208018 14 O 2.337235 2.360160 3.324356 5.410477 1.385314 15 C 3.699795 3.708330 4.552819 6.777571 2.411495 16 H 3.799201 4.357949 5.317998 7.389270 3.264442 17 H 4.322949 4.051775 4.761171 7.062010 2.697733 18 H 4.282893 4.058250 4.793288 7.053570 2.698261 19 C 4.588090 3.624787 3.207309 2.471306 4.717549 20 H 4.423941 3.307993 2.977132 3.106215 4.113078 21 H 5.660453 4.700894 4.198516 3.164964 5.750028 22 H 4.074682 3.631694 3.488121 2.623508 4.824173 11 12 13 14 15 11 O 0.000000 12 O 2.182097 0.000000 13 O 5.283396 4.924341 0.000000 14 O 5.898723 5.590027 2.261154 0.000000 15 C 7.199925 6.861648 2.669575 1.452632 0.000000 16 H 7.876494 7.556112 3.719486 2.001232 1.094565 17 H 7.308147 7.225059 2.668013 2.091117 1.094927 18 H 7.538114 6.921208 2.656585 2.091805 1.094618 19 C 3.524748 1.446299 5.201283 5.573187 6.811351 20 H 4.068254 2.033230 4.471003 4.987779 6.097178 21 H 4.095184 2.021150 6.136630 6.633708 7.831110 22 H 3.813740 2.134266 5.525993 5.450000 6.759036 16 17 18 19 20 16 H 0.000000 17 H 1.815367 0.000000 18 H 1.816168 1.800095 0.000000 19 C 7.408612 7.372298 6.744418 0.000000 20 H 6.748829 6.685628 5.900197 1.097229 0.000000 21 H 8.441833 8.395478 7.692116 1.097561 1.807341 22 H 7.211464 7.403836 6.788180 1.090731 1.804987 21 22 21 H 0.000000 22 H 1.803283 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 2.237920 1.270441 -0.108358 2 1 0 3.176285 1.838687 -0.059690 3 6 0 1.065041 1.859276 0.146015 4 1 0 1.063822 2.930449 0.400872 5 6 0 -0.274834 1.268691 0.137667 6 1 0 -1.066987 1.953773 0.481673 7 6 0 -0.601648 0.027566 -0.245279 8 1 0 0.114235 -0.718550 -0.614741 9 6 0 2.446741 -0.123958 -0.573225 10 6 0 -1.992425 -0.484263 -0.227473 11 8 0 2.631480 -0.457354 -1.718207 12 8 0 2.454960 -1.160980 0.339777 13 8 0 -2.379135 -1.598037 -0.490667 14 8 0 -2.876389 0.510040 0.158616 15 6 0 -4.280643 0.141323 0.206127 16 1 0 -4.761744 1.070287 0.528058 17 1 0 -4.611785 -0.168466 -0.790487 18 1 0 -4.423568 -0.668616 0.928456 19 6 0 2.264809 -0.932058 1.755128 20 1 0 1.325611 -1.440222 2.007296 21 1 0 3.119240 -1.431767 2.229342 22 1 0 2.227794 0.122966 2.029444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6960067 0.4532810 0.4250277 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 409.7331310795 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001328 -0.005590 -0.003091 Ang= -0.75 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) = -0.211544177030 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9946 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 -0.000819467 0.000412300 -0.001191581 2 1 0.000077870 -0.000056405 -0.000245100 3 6 -0.000153186 0.000112115 0.000216786 4 1 -0.000202319 0.000269242 0.000431814 5 6 0.000723532 -0.000332814 -0.000287628 6 1 0.000292827 0.000102661 0.000418835 7 6 0.001204931 -0.000374807 -0.000275982 8 1 0.000318463 0.000000772 0.000060214 9 6 0.000989400 0.000139537 0.001066392 10 6 0.000294891 0.000502345 0.000069330 11 8 -0.000314272 0.000410293 -0.000347186 12 8 -0.000948634 0.000072136 0.000412816 13 8 -0.000847143 -0.000130650 0.000978019 14 8 -0.000630067 -0.000083466 -0.000893783 15 6 -0.000043968 0.000042380 -0.000191803 16 1 -0.000102803 -0.000010997 0.000043110 17 1 0.000000058 -0.000053904 -0.000030376 18 1 -0.000004922 0.000042440 -0.000025678 19 6 0.000278538 -0.000543819 -0.000004417 20 1 0.000092502 -0.000070087 0.000096462 21 1 -0.000008583 -0.000126688 -0.000205341 22 1 -0.000197648 -0.000322584 -0.000094906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204931 RMS 0.000443449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001411283 RMS 0.000463015 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 Update second derivatives using D2CorX and points 7 9 11 10 12 13 DE= -1.11D-04 DEPred=-1.48D-04 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.5279D-01 4.5801D-01 Trust test= 7.53D-01 RLast= 1.53D-01 DXMaxT set to 5.07D-01 ITU= 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00228 0.00278 0.00694 0.01286 Eigenvalues --- 0.01292 0.01295 0.01520 0.01548 0.01599 Eigenvalues --- 0.01767 0.02424 0.02645 0.04803 0.05256 Eigenvalues --- 0.10124 0.10401 0.11006 0.11038 0.15188 Eigenvalues --- 0.15882 0.15984 0.15991 0.16008 0.16008 Eigenvalues --- 0.16018 0.16142 0.16168 0.16485 0.18930 Eigenvalues --- 0.20877 0.21938 0.22634 0.24235 0.24567 Eigenvalues --- 0.25025 0.25077 0.27204 0.28259 0.28951 Eigenvalues --- 0.33273 0.36215 0.36906 0.37172 0.37218 Eigenvalues --- 0.37229 0.37230 0.37231 0.37233 0.37248 Eigenvalues --- 0.37619 0.39289 0.41019 0.42292 0.44414 Eigenvalues --- 0.48726 0.54167 0.73581 0.83077 0.93249 RFO step: Lambda=-7.72462893D-05 EMin= 1.87464354D-03 Quartic linear search produced a step of -0.17866. Iteration 1 RMS(Cart)= 0.02714116 RMS(Int)= 0.00027478 Iteration 2 RMS(Cart)= 0.00045079 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07509 -0.00013 0.00070 -0.00192 -0.00121 2.07388 R2 2.52622 0.00095 0.00098 -0.00077 0.00021 2.52643 R3 2.80550 -0.00095 -0.00123 -0.00078 -0.00201 2.80349 R4 2.08073 0.00043 0.00050 -0.00006 0.00044 2.08117 R5 2.76710 0.00120 0.00128 -0.00059 0.00069 2.76779 R6 2.08315 0.00051 0.00030 0.00062 0.00092 2.08407 R7 2.53100 0.00032 0.00045 -0.00058 -0.00012 2.53087 R8 2.07498 -0.00018 0.00028 -0.00109 -0.00081 2.07417 R9 2.80072 -0.00133 -0.00186 -0.00029 -0.00214 2.79857 R10 2.28044 -0.00007 -0.00068 0.00073 0.00005 2.28049 R11 2.61101 -0.00114 0.00025 -0.00207 -0.00182 2.60918 R12 2.28282 -0.00130 -0.00074 -0.00024 -0.00098 2.28184 R13 2.61786 -0.00130 -0.00092 -0.00110 -0.00203 2.61584 R14 2.73311 -0.00099 -0.00091 0.00022 -0.00069 2.73242 R15 2.74508 -0.00017 0.00011 -0.00027 -0.00016 2.74492 R16 2.06843 0.00003 0.00003 0.00025 0.00027 2.06870 R17 2.06911 0.00006 0.00007 0.00038 0.00045 2.06956 R18 2.06853 0.00004 0.00008 0.00032 0.00040 2.06893 R19 2.07346 0.00006 -0.00015 0.00082 0.00067 2.07414 R20 2.07409 0.00002 0.00002 0.00021 0.00022 2.07431 R21 2.06118 0.00000 0.00003 0.00024 0.00027 2.06146 A1 2.10991 0.00016 0.00022 0.00103 0.00124 2.11115 A2 1.96029 -0.00028 -0.00047 -0.00100 -0.00148 1.95881 A3 2.21018 0.00014 0.00017 0.00075 0.00091 2.21109 A4 2.06409 -0.00025 0.00032 -0.00224 -0.00192 2.06216 A5 2.24476 0.00037 -0.00067 0.00474 0.00406 2.24882 A6 1.97434 -0.00012 0.00035 -0.00250 -0.00216 1.97218 A7 1.98790 -0.00014 0.00065 -0.00325 -0.00260 1.98529 A8 2.21262 0.00042 -0.00100 0.00556 0.00456 2.21718 A9 2.08263 -0.00027 0.00036 -0.00227 -0.00192 2.08071 A10 2.17340 0.00040 -0.00012 0.00337 0.00325 2.17665 A11 2.14786 -0.00024 0.00028 -0.00178 -0.00150 2.14636 A12 1.96187 -0.00016 -0.00015 -0.00156 -0.00171 1.96017 A13 2.18721 0.00096 -0.00045 0.00242 0.00192 2.18913 A14 2.09309 -0.00093 -0.00066 -0.00222 -0.00292 2.09017 A15 2.00280 -0.00003 0.00110 -0.00039 0.00066 2.00346 A16 2.23469 0.00004 0.00034 -0.00016 0.00017 2.23486 A17 1.93293 -0.00027 -0.00043 -0.00041 -0.00084 1.93208 A18 2.11555 0.00023 0.00009 0.00061 0.00069 2.11624 A19 2.12594 -0.00141 -0.00055 -0.00170 -0.00225 2.12369 A20 2.03061 -0.00035 -0.00017 -0.00011 -0.00027 2.03033 A21 1.79168 -0.00017 -0.00040 -0.00061 -0.00101 1.79067 A22 1.91177 -0.00001 0.00021 -0.00034 -0.00013 1.91164 A23 1.91306 0.00000 0.00018 -0.00016 0.00001 1.91307 A24 1.95509 0.00005 0.00001 0.00028 0.00028 1.95537 A25 1.95682 0.00007 -0.00002 0.00043 0.00041 1.95723 A26 1.93029 0.00004 0.00002 0.00031 0.00032 1.93062 A27 1.83811 0.00015 -0.00065 0.00210 0.00145 1.83956 A28 1.82183 -0.00027 -0.00066 -0.00056 -0.00122 1.82061 A29 1.98633 -0.00055 -0.00042 -0.00082 -0.00124 1.98509 A30 1.93500 0.00019 0.00051 0.00008 0.00060 1.93559 A31 1.94027 0.00020 0.00055 -0.00032 0.00023 1.94050 A32 1.93707 0.00025 0.00055 -0.00038 0.00017 1.93725 D1 0.00515 -0.00017 -0.00212 0.00284 0.00072 0.00587 D2 -3.13519 -0.00002 -0.00087 0.00871 0.00784 -3.12735 D3 -3.04968 -0.00035 -0.00085 -0.00932 -0.01018 -3.05986 D4 0.09317 -0.00021 0.00040 -0.00345 -0.00306 0.09011 D5 -1.34999 0.00022 0.01150 0.00662 0.01813 -1.33186 D6 1.77756 -0.00028 0.01050 -0.01138 -0.00087 1.77669 D7 1.71113 0.00040 0.01036 0.01798 0.02833 1.73946 D8 -1.44451 -0.00009 0.00935 -0.00002 0.00933 -1.43518 D9 3.04127 -0.00019 -0.00039 -0.00732 -0.00771 3.03356 D10 -0.10975 0.00000 0.00157 -0.00137 0.00019 -0.10956 D11 -0.09912 -0.00005 0.00081 -0.00170 -0.00089 -0.10001 D12 3.03304 0.00014 0.00276 0.00425 0.00701 3.04006 D13 -0.00549 -0.00012 0.00178 -0.00825 -0.00647 -0.01196 D14 -3.13507 -0.00032 -0.00078 -0.01211 -0.01289 3.13523 D15 3.12622 0.00008 0.00383 -0.00201 0.00182 3.12804 D16 -0.00336 -0.00012 0.00128 -0.00588 -0.00460 -0.00796 D17 -3.07518 0.00011 -0.00485 0.03999 0.03513 -3.04004 D18 0.05863 0.00024 -0.00443 0.04479 0.04035 0.09898 D19 0.07712 -0.00008 -0.00713 0.03651 0.02939 0.10652 D20 -3.07225 0.00005 -0.00671 0.04132 0.03461 -3.03764 D21 -0.00048 0.00021 -0.00490 0.03123 0.02632 0.02584 D22 3.12849 -0.00022 -0.00582 0.01509 0.00927 3.13777 D23 3.13240 -0.00006 -0.00011 -0.00219 -0.00230 3.13010 D24 -0.01636 0.00006 0.00028 0.00223 0.00251 -0.01386 D25 2.01896 -0.00026 0.00422 -0.02575 -0.02153 1.99743 D26 -2.22499 -0.00011 0.00424 -0.02501 -0.02077 -2.24576 D27 -0.11054 -0.00029 0.00424 -0.02631 -0.02207 -0.13261 D28 -3.14085 0.00000 0.00003 -0.00018 -0.00014 -3.14100 D29 -1.06096 -0.00003 -0.00008 -0.00034 -0.00041 -1.06137 D30 1.05986 0.00002 0.00019 -0.00027 -0.00009 1.05977 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.094094 0.001800 NO RMS Displacement 0.027166 0.001200 NO Predicted change in Energy=-4.502655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289245 0.634081 -1.086193 2 1 0 -3.359633 0.595397 -0.847101 3 6 0 -1.365626 0.525533 -0.125712 4 1 0 -1.708559 0.390475 0.912091 5 6 0 0.093489 0.569510 -0.245079 6 1 0 0.618875 0.561845 0.724544 7 6 0 0.809318 0.614344 -1.376118 8 1 0 0.381627 0.613342 -2.386967 9 6 0 -2.043158 0.723078 -2.546474 10 6 0 2.289322 0.664581 -1.391937 11 8 0 -2.134237 -0.191710 -3.328264 12 8 0 -1.715310 1.938621 -3.113361 13 8 0 3.019124 0.803081 -2.343913 14 8 0 2.797177 0.530250 -0.111248 15 6 0 4.244289 0.547820 0.013089 16 1 0 4.392786 0.428002 1.091041 17 1 0 4.670733 -0.285371 -0.555526 18 1 0 4.633004 1.503504 -0.353274 19 6 0 -1.572223 3.135198 -2.314323 20 1 0 -0.512617 3.411234 -2.390035 21 1 0 -2.206763 3.875593 -2.818381 22 1 0 -1.872699 3.006762 -1.273540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097448 0.000000 3 C 1.336929 2.121637 0.000000 4 H 2.095156 2.421321 1.101308 0.000000 5 C 2.527659 3.505303 1.464650 2.149063 0.000000 6 H 3.426536 4.277817 2.159282 2.341258 1.102841 7 C 3.112160 4.202424 2.510335 3.409651 1.339279 8 H 2.970858 4.045804 2.858999 3.911819 2.161626 9 C 1.483543 2.153434 2.521539 3.490595 3.144083 10 C 4.588865 5.675590 3.870569 4.622416 2.479114 11 O 2.394335 2.877030 3.370688 4.301250 3.879207 12 O 2.478031 3.105477 3.323423 4.312895 3.656946 13 O 5.457948 6.555312 4.921735 5.755240 3.608185 14 O 5.180057 6.200971 4.162831 4.622599 2.707284 15 C 6.625928 7.652569 5.611676 6.022405 4.158878 16 H 7.030815 7.992773 5.886367 6.104084 4.504354 17 H 7.040476 8.083783 6.105730 6.580732 4.666730 18 H 7.015027 8.059204 6.082087 6.561662 4.635866 19 C 2.877153 3.434846 3.412191 4.238141 3.693118 20 H 3.545277 4.291280 3.765906 4.632418 3.611591 21 H 3.676232 3.996841 4.379598 5.129393 4.779459 22 H 2.416242 2.864874 2.780490 3.413045 3.296031 6 7 8 9 10 6 H 0.000000 7 C 2.109930 0.000000 8 H 3.120967 1.097605 0.000000 9 C 4.220423 3.085154 2.432502 0.000000 10 C 2.698229 1.480941 2.152211 4.484057 0.000000 11 O 4.957088 3.622860 2.804233 1.206784 4.904128 12 O 4.698238 3.338483 2.584794 1.380721 4.541316 13 O 3.903180 2.419812 2.644664 5.066965 1.207498 14 O 2.333355 2.357659 3.319742 5.421841 1.384242 15 C 3.694589 3.705853 4.548046 6.790734 2.410317 16 H 3.794027 4.354635 5.312277 7.398647 3.262777 17 H 4.332887 4.048875 4.749557 7.075110 2.696871 18 H 4.261649 4.056771 4.796093 7.070384 2.697306 19 C 4.545082 3.592585 3.191014 2.468602 4.676139 20 H 4.370342 3.255477 2.937325 3.097291 4.048600 21 H 5.614043 4.670397 4.186665 3.168446 5.706148 22 H 4.022175 3.595469 3.471334 2.620043 4.777263 11 12 13 14 15 11 O 0.000000 12 O 2.181741 0.000000 13 O 5.340008 4.929134 0.000000 14 O 5.932055 5.599887 2.260197 0.000000 15 C 7.238587 6.872106 2.668641 1.452549 0.000000 16 H 7.906728 7.567550 3.718406 2.000480 1.094709 17 H 7.348774 7.229814 2.666621 2.091132 1.095164 18 H 7.584186 6.936029 2.656660 2.091903 1.094831 19 C 3.523103 1.445936 5.149769 5.543551 6.778140 20 H 4.060927 2.034271 4.390647 4.944459 6.049983 21 H 4.099780 2.020000 6.080736 6.599948 7.791494 22 H 3.810579 2.133222 5.471000 5.412188 6.717094 16 17 18 19 20 16 H 0.000000 17 H 1.815858 0.000000 18 H 1.816716 1.800667 0.000000 19 C 7.382869 7.332678 6.709172 0.000000 20 H 6.714205 6.625513 5.853652 1.097586 0.000000 21 H 8.409728 8.350694 7.647613 1.097680 1.808105 22 H 7.176180 7.360040 6.740241 1.090876 1.805543 21 22 21 H 0.000000 22 H 1.803608 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 2.242109 1.270483 -0.087245 2 1 0 3.178443 1.838829 -0.019035 3 6 0 1.065432 1.849899 0.171763 4 1 0 1.060997 2.915426 0.450172 5 6 0 -0.274348 1.258526 0.150162 6 1 0 -1.065360 1.937424 0.510239 7 6 0 -0.604977 0.024433 -0.251546 8 1 0 0.105040 -0.718780 -0.636573 9 6 0 2.460553 -0.115339 -0.569612 10 6 0 -1.995091 -0.485670 -0.227768 11 8 0 2.678199 -0.431689 -1.713675 12 8 0 2.460695 -1.162270 0.330570 13 8 0 -2.382315 -1.602510 -0.474296 14 8 0 -2.877985 0.516745 0.135261 15 6 0 -4.283050 0.151511 0.183173 16 1 0 -4.762947 1.087789 0.485613 17 1 0 -4.610235 -0.175980 -0.809342 18 1 0 -4.430838 -0.644692 0.919972 19 6 0 2.220878 -0.951208 1.740773 20 1 0 1.272563 -1.460784 1.954605 21 1 0 3.058428 -1.458027 2.237306 22 1 0 2.176121 0.100777 2.025965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7058101 0.4525587 0.4239752 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 409.7955262775 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004072 0.002401 0.000408 Ang= -0.54 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) = -0.211586002898 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9946 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 0.000391035 0.000423835 -0.000440510 2 1 -0.000263454 -0.000338985 -0.000067593 3 6 -0.000146416 0.000060799 0.000410059 4 1 -0.000186065 -0.000001797 0.000415752 5 6 0.000279064 0.000070245 -0.000138068 6 1 0.000244727 -0.000064652 0.000344159 7 6 0.000138886 -0.000015898 -0.000406949 8 1 -0.000309176 -0.000102101 0.000050186 9 6 -0.000197952 -0.000340392 0.000285398 10 6 0.000268952 -0.000252754 0.000229908 11 8 0.000220662 0.000171920 -0.000234558 12 8 -0.000306077 0.000499431 0.000009113 13 8 -0.000173605 0.000188012 0.000053662 14 8 -0.000245537 -0.000011532 -0.000259402 15 6 0.000103225 0.000070243 -0.000051453 16 1 0.000002464 -0.000011172 -0.000014840 17 1 -0.000024508 0.000043597 0.000034262 18 1 -0.000017836 -0.000078657 0.000023213 19 6 0.000473883 -0.000112296 -0.000045538 20 1 -0.000095537 -0.000051955 0.000111178 21 1 0.000055419 -0.000125008 -0.000179272 22 1 -0.000212156 -0.000020883 -0.000128707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499431 RMS 0.000220125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325229 RMS 0.000303293 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 9 11 10 12 13 14 DE= -4.18D-05 DEPred=-4.50D-05 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 9.46D-02 DXNew= 8.5279D-01 2.8394D-01 Trust test= 9.29D-01 RLast= 9.46D-02 DXMaxT set to 5.07D-01 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00105 0.00229 0.00270 0.00732 0.01241 Eigenvalues --- 0.01292 0.01295 0.01518 0.01548 0.01628 Eigenvalues --- 0.02069 0.02343 0.02630 0.05040 0.05397 Eigenvalues --- 0.10132 0.10403 0.11011 0.11031 0.15176 Eigenvalues --- 0.15778 0.15985 0.15996 0.16007 0.16015 Eigenvalues --- 0.16092 0.16140 0.16228 0.16453 0.18954 Eigenvalues --- 0.21451 0.21924 0.23217 0.23799 0.25026 Eigenvalues --- 0.25045 0.26106 0.27946 0.28617 0.32494 Eigenvalues --- 0.34505 0.36566 0.37023 0.37197 0.37218 Eigenvalues --- 0.37228 0.37230 0.37231 0.37233 0.37261 Eigenvalues --- 0.38931 0.40652 0.41335 0.43748 0.46979 Eigenvalues --- 0.49652 0.54162 0.72806 0.82860 0.93030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.55040591D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94705 0.05295 Iteration 1 RMS(Cart)= 0.05444182 RMS(Int)= 0.00099955 Iteration 2 RMS(Cart)= 0.00151952 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07388 0.00025 0.00006 -0.00223 -0.00216 2.07171 R2 2.52643 0.00046 -0.00001 -0.00119 -0.00120 2.52523 R3 2.80349 0.00017 0.00011 0.00034 0.00045 2.80394 R4 2.08117 0.00045 -0.00002 0.00051 0.00048 2.08165 R5 2.76779 0.00027 -0.00004 -0.00105 -0.00109 2.76670 R6 2.08407 0.00042 -0.00005 0.00138 0.00133 2.08540 R7 2.53087 0.00015 0.00001 -0.00089 -0.00089 2.52998 R8 2.07417 0.00007 0.00004 -0.00104 -0.00099 2.07318 R9 2.79857 -0.00009 0.00011 0.00011 0.00022 2.79880 R10 2.28049 0.00000 0.00000 0.00103 0.00103 2.28152 R11 2.60918 0.00024 0.00010 -0.00361 -0.00351 2.60567 R12 2.28184 -0.00013 0.00005 0.00016 0.00021 2.28205 R13 2.61584 -0.00032 0.00011 -0.00133 -0.00123 2.61461 R14 2.73242 -0.00037 0.00004 0.00018 0.00022 2.73264 R15 2.74492 0.00006 0.00001 -0.00036 -0.00035 2.74457 R16 2.06870 -0.00001 -0.00001 0.00018 0.00016 2.06887 R17 2.06956 -0.00006 -0.00002 0.00010 0.00008 2.06964 R18 2.06893 -0.00008 -0.00002 -0.00002 -0.00005 2.06888 R19 2.07414 -0.00011 -0.00004 0.00072 0.00069 2.07482 R20 2.07431 -0.00003 -0.00001 0.00009 0.00008 2.07439 R21 2.06146 -0.00006 -0.00001 0.00005 0.00004 2.06149 A1 2.11115 0.00026 -0.00007 0.00304 0.00298 2.11413 A2 1.95881 0.00008 0.00008 0.00034 0.00042 1.95923 A3 2.21109 -0.00035 -0.00005 -0.00321 -0.00326 2.20783 A4 2.06216 0.00061 0.00010 0.00112 0.00123 2.06339 A5 2.24882 -0.00133 -0.00022 -0.00267 -0.00289 2.24593 A6 1.97218 0.00071 0.00011 0.00156 0.00168 1.97386 A7 1.98529 0.00064 0.00014 -0.00007 0.00007 1.98536 A8 2.21718 -0.00117 -0.00024 -0.00004 -0.00028 2.21689 A9 2.08071 0.00053 0.00010 0.00011 0.00021 2.08092 A10 2.17665 -0.00044 -0.00017 0.00106 0.00088 2.17753 A11 2.14636 0.00024 0.00008 -0.00102 -0.00095 2.14541 A12 1.96017 0.00020 0.00009 -0.00001 0.00008 1.96024 A13 2.18913 0.00031 -0.00010 0.00431 0.00420 2.19333 A14 2.09017 0.00016 0.00015 -0.00231 -0.00215 2.08801 A15 2.00346 -0.00046 -0.00003 -0.00219 -0.00222 2.00124 A16 2.23486 -0.00013 -0.00001 -0.00070 -0.00071 2.23415 A17 1.93208 -0.00001 0.00004 -0.00044 -0.00040 1.93168 A18 2.11624 0.00013 -0.00004 0.00115 0.00112 2.11736 A19 2.12369 0.00028 0.00012 -0.00120 -0.00108 2.12262 A20 2.03033 -0.00005 0.00001 -0.00040 -0.00039 2.02995 A21 1.79067 0.00000 0.00005 -0.00040 -0.00035 1.79032 A22 1.91164 -0.00001 0.00001 -0.00060 -0.00059 1.91105 A23 1.91307 0.00002 0.00000 -0.00020 -0.00020 1.91287 A24 1.95537 -0.00001 -0.00001 0.00022 0.00021 1.95558 A25 1.95723 0.00000 -0.00002 0.00060 0.00058 1.95781 A26 1.93062 -0.00001 -0.00002 0.00028 0.00026 1.93088 A27 1.83956 0.00017 -0.00008 0.00391 0.00383 1.84339 A28 1.82061 -0.00033 0.00006 -0.00197 -0.00191 1.81870 A29 1.98509 -0.00010 0.00007 -0.00147 -0.00141 1.98368 A30 1.93559 0.00007 -0.00003 0.00005 0.00002 1.93562 A31 1.94050 0.00010 -0.00001 0.00028 0.00026 1.94076 A32 1.93725 0.00008 -0.00001 -0.00071 -0.00072 1.93652 D1 0.00587 -0.00020 -0.00004 -0.00177 -0.00181 0.00407 D2 -3.12735 -0.00033 -0.00042 -0.00418 -0.00459 -3.13194 D3 -3.05986 -0.00003 0.00054 -0.00476 -0.00422 -3.06408 D4 0.09011 -0.00016 0.00016 -0.00717 -0.00700 0.08311 D5 -1.33186 -0.00008 -0.00096 -0.03333 -0.03428 -1.36614 D6 1.77669 0.00018 0.00005 -0.04051 -0.04046 1.73622 D7 1.73946 -0.00023 -0.00150 -0.03044 -0.03194 1.70752 D8 -1.43518 0.00003 -0.00049 -0.03762 -0.03812 -1.47330 D9 3.03356 0.00008 0.00041 -0.01187 -0.01146 3.02210 D10 -0.10956 0.00003 -0.00001 -0.00857 -0.00858 -0.11814 D11 -0.10001 -0.00005 0.00005 -0.01417 -0.01412 -0.11414 D12 3.04006 -0.00009 -0.00037 -0.01088 -0.01125 3.02881 D13 -0.01196 0.00002 0.00034 -0.00878 -0.00844 -0.02039 D14 3.13523 -0.00001 0.00068 -0.01435 -0.01367 3.12156 D15 3.12804 -0.00003 -0.00010 -0.00532 -0.00542 3.12262 D16 -0.00796 -0.00006 0.00024 -0.01089 -0.01065 -0.01861 D17 -3.04004 0.00017 -0.00186 0.09106 0.08920 -2.95085 D18 0.09898 0.00005 -0.00214 0.09422 0.09209 0.19107 D19 0.10652 0.00014 -0.00156 0.08611 0.08455 0.19107 D20 -3.03764 0.00002 -0.00183 0.08927 0.08744 -2.95020 D21 0.02584 -0.00029 -0.00139 0.02266 0.02126 0.04710 D22 3.13777 -0.00004 -0.00049 0.01634 0.01586 -3.12956 D23 3.13010 0.00007 0.00012 -0.00118 -0.00106 3.12904 D24 -0.01386 -0.00004 -0.00013 0.00173 0.00160 -0.01226 D25 1.99743 -0.00022 0.00114 -0.05368 -0.05254 1.94489 D26 -2.24576 -0.00022 0.00110 -0.05282 -0.05172 -2.29748 D27 -0.13261 -0.00040 0.00117 -0.05584 -0.05467 -0.18728 D28 -3.14100 0.00001 0.00001 -0.00011 -0.00011 -3.14110 D29 -1.06137 0.00000 0.00002 -0.00034 -0.00032 -1.06169 D30 1.05977 -0.00001 0.00000 -0.00050 -0.00050 1.05927 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.204758 0.001800 NO RMS Displacement 0.054543 0.001200 NO Predicted change in Energy=-4.380531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274147 0.642749 -1.081558 2 1 0 -3.344910 0.603043 -0.849675 3 6 0 -1.354404 0.549579 -0.116638 4 1 0 -1.699790 0.427396 0.922219 5 6 0 0.104183 0.593228 -0.235497 6 1 0 0.628877 0.612548 0.735141 7 6 0 0.820556 0.612285 -1.366363 8 1 0 0.395077 0.578845 -2.377022 9 6 0 -2.017633 0.717704 -2.541074 10 6 0 2.299915 0.681706 -1.381053 11 8 0 -2.066306 -0.209390 -3.312937 12 8 0 -1.737307 1.936221 -3.122361 13 8 0 3.025492 0.884234 -2.324896 14 8 0 2.811277 0.476087 -0.111974 15 6 0 4.258175 0.502599 0.011057 16 1 0 4.409966 0.319649 1.079732 17 1 0 4.692173 -0.290221 -0.607458 18 1 0 4.635121 1.482914 -0.297967 19 6 0 -1.629019 3.144549 -2.335415 20 1 0 -0.569421 3.429407 -2.375429 21 1 0 -2.250811 3.872443 -2.872572 22 1 0 -1.967389 3.027597 -1.304940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096303 0.000000 3 C 1.336293 2.121866 0.000000 4 H 2.095563 2.424228 1.101564 0.000000 5 C 2.524822 3.503364 1.464074 2.149914 0.000000 6 H 3.424742 4.278168 2.159374 2.343496 1.103547 7 C 3.107930 4.197400 2.509223 3.409390 1.338810 8 H 2.967670 4.039911 2.858475 3.911061 2.161239 9 C 1.483780 2.153054 2.519133 3.489943 3.135807 10 C 4.584021 5.670326 3.869141 4.622486 2.478177 11 O 2.397580 2.891805 3.361423 4.298415 3.850436 12 O 2.475105 3.086561 3.332231 4.317012 3.678138 13 O 5.448887 6.545026 4.916492 5.751587 3.603376 14 O 5.179710 6.201529 4.166332 4.628353 2.712441 15 C 6.624551 7.652311 5.614229 6.027705 4.162289 16 H 7.032278 7.996314 5.891700 6.112736 4.510481 17 H 7.044488 8.090197 6.124317 6.611511 4.687055 18 H 7.004132 8.047326 6.064520 6.537130 4.617882 19 C 2.871820 3.407486 3.425238 4.242654 3.731338 20 H 3.513638 4.244950 3.743227 4.600466 3.616208 21 H 3.693129 3.997267 4.409098 5.154844 4.822179 22 H 2.414850 2.825473 2.815739 3.434078 3.370649 6 7 8 9 10 6 H 0.000000 7 C 2.110228 0.000000 8 H 3.121115 1.097078 0.000000 9 C 4.212916 3.073496 2.422265 0.000000 10 C 2.697300 1.481059 2.151962 4.470813 0.000000 11 O 4.932193 3.577467 2.748756 1.207330 4.856965 12 O 4.715004 3.373277 2.635349 1.378862 4.572212 13 O 3.896332 2.419604 2.648596 5.050503 1.207609 14 O 2.345015 2.356907 3.313460 5.410848 1.383593 15 C 3.702458 3.704935 4.542275 6.778305 2.409322 16 H 3.808040 4.353491 5.304306 7.388012 3.261728 17 H 4.373549 4.047205 4.727755 7.055231 2.695550 18 H 4.227865 4.055905 4.808095 7.062309 2.695959 19 C 4.575745 3.654017 3.268261 2.466352 4.734228 20 H 4.364203 3.299459 3.009313 3.078650 4.095331 21 H 5.651117 4.725526 4.253714 3.180667 5.754523 22 H 4.090843 3.689194 3.567492 2.620336 4.870203 11 12 13 14 15 11 O 0.000000 12 O 2.179039 0.000000 13 O 5.300815 4.942356 0.000000 14 O 5.874253 5.646595 2.260419 0.000000 15 C 7.180176 6.915156 2.668676 1.452362 0.000000 16 H 7.843311 7.619702 3.718470 2.000111 1.094796 17 H 7.280329 7.253964 2.665852 2.090574 1.095206 18 H 7.540760 6.985021 2.656645 2.091579 1.094807 19 C 3.520750 1.446052 5.174321 5.637428 6.866213 20 H 4.044803 2.037515 4.404981 5.027370 6.129210 21 H 4.109663 2.018672 6.088408 6.691851 7.876425 22 H 3.810502 2.132384 5.528398 5.546983 6.845810 16 17 18 19 20 16 H 0.000000 17 H 1.816093 0.000000 18 H 1.817123 1.800846 0.000000 19 C 7.490836 7.398712 6.793502 0.000000 20 H 6.811977 6.681746 5.932280 1.097949 0.000000 21 H 8.521092 8.406161 7.730103 1.097722 1.808453 22 H 7.327367 7.472895 6.855157 1.090895 1.806021 21 22 21 H 0.000000 22 H 1.803209 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 2.230124 1.275804 -0.079977 2 1 0 3.167238 1.840997 -0.014745 3 6 0 1.057228 1.847108 0.209171 4 1 0 1.054297 2.906101 0.512433 5 6 0 -0.280225 1.251858 0.188919 6 1 0 -1.067742 1.914466 0.587142 7 6 0 -0.612660 0.031099 -0.248855 8 1 0 0.091473 -0.693212 -0.676815 9 6 0 2.438686 -0.100854 -0.592733 10 6 0 -1.998152 -0.490401 -0.204297 11 8 0 2.605626 -0.403465 -1.749541 12 8 0 2.497934 -1.156423 0.292435 13 8 0 -2.373597 -1.621438 -0.399534 14 8 0 -2.890793 0.520152 0.106034 15 6 0 -4.292522 0.144788 0.166157 16 1 0 -4.781837 1.090412 0.421000 17 1 0 -4.611930 -0.233125 -0.810898 18 1 0 -4.436017 -0.616371 0.939880 19 6 0 2.304285 -0.966459 1.712815 20 1 0 1.349453 -1.454393 1.948838 21 1 0 3.143230 -1.504141 2.173319 22 1 0 2.297897 0.081007 2.017490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7051838 0.4517350 0.4229064 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 409.6153853741 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003764 -0.004192 -0.001898 Ang= -0.68 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) = -0.211662429695 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9946 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 0.000283474 0.000301902 -0.001343094 2 1 -0.000698858 -0.000310492 0.000135456 3 6 -0.000090657 -0.000554729 0.001059565 4 1 -0.000093375 0.000043514 0.000270713 5 6 0.000621381 0.000595725 0.000798655 6 1 0.000114557 -0.000022392 0.000011222 7 6 0.000524231 0.000064135 -0.000561945 8 1 -0.000331449 -0.000080854 -0.000162733 9 6 -0.000788112 -0.001418689 -0.000076880 10 6 0.000191583 -0.000548015 -0.000205264 11 8 0.000173302 0.000069182 0.000446813 12 8 -0.000061434 0.001951728 -0.000343295 13 8 -0.000161234 0.000246681 0.000179439 14 8 -0.000386399 -0.000000054 -0.000110438 15 6 0.000210644 0.000082958 0.000026998 16 1 0.000057318 -0.000010050 -0.000052688 17 1 0.000037939 0.000044906 0.000065939 18 1 0.000044714 -0.000094166 0.000045285 19 6 0.000865465 -0.000022862 0.000121475 20 1 -0.000323278 -0.000111414 0.000105311 21 1 0.000079971 -0.000227135 -0.000284355 22 1 -0.000269783 0.000000120 -0.000126180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951728 RMS 0.000475056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001686823 RMS 0.000373081 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 11 10 12 13 14 15 DE= -7.64D-05 DEPred=-4.38D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 8.5279D-01 6.4889D-01 Trust test= 1.74D+00 RLast= 2.16D-01 DXMaxT set to 6.49D-01 ITU= 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00233 0.00333 0.00678 0.01086 Eigenvalues --- 0.01292 0.01295 0.01547 0.01578 0.01732 Eigenvalues --- 0.02032 0.02334 0.02897 0.04962 0.05624 Eigenvalues --- 0.10112 0.10413 0.11014 0.11068 0.15298 Eigenvalues --- 0.15749 0.15995 0.16004 0.16013 0.16030 Eigenvalues --- 0.16123 0.16198 0.16374 0.16604 0.19173 Eigenvalues --- 0.21360 0.22052 0.23233 0.24731 0.25035 Eigenvalues --- 0.25388 0.26039 0.28349 0.28784 0.32180 Eigenvalues --- 0.35058 0.36589 0.37198 0.37217 0.37223 Eigenvalues --- 0.37230 0.37231 0.37232 0.37262 0.37934 Eigenvalues --- 0.38830 0.41035 0.41538 0.43625 0.45352 Eigenvalues --- 0.54151 0.64514 0.82742 0.90760 0.98519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.50016567D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.10487 -2.03491 -1.06996 Iteration 1 RMS(Cart)= 0.17684434 RMS(Int)= 0.16595989 Iteration 2 RMS(Cart)= 0.14533429 RMS(Int)= 0.11307658 Iteration 3 RMS(Cart)= 0.13224077 RMS(Int)= 0.06626773 Iteration 4 RMS(Cart)= 0.11996061 RMS(Int)= 0.02305419 Iteration 5 RMS(Cart)= 0.06174611 RMS(Int)= 0.00194756 Iteration 6 RMS(Cart)= 0.00280157 RMS(Int)= 0.00024722 Iteration 7 RMS(Cart)= 0.00000486 RMS(Int)= 0.00024721 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07171 0.00072 -0.00801 -0.00960 -0.01761 2.05410 R2 2.52523 0.00151 -0.00350 -0.00290 -0.00641 2.51882 R3 2.80394 0.00011 -0.00076 0.00236 0.00160 2.80554 R4 2.08165 0.00028 0.00197 0.00141 0.00339 2.08504 R5 2.76670 0.00093 -0.00264 -0.00359 -0.00623 2.76047 R6 2.08540 0.00006 0.00513 0.00521 0.01034 2.09574 R7 2.52998 0.00075 -0.00289 -0.00290 -0.00579 2.52420 R8 2.07318 0.00028 -0.00396 -0.00480 -0.00876 2.06442 R9 2.79880 -0.00002 -0.00160 0.00500 0.00340 2.80220 R10 2.28152 -0.00035 0.00326 0.00485 0.00810 2.28963 R11 2.60567 0.00169 -0.01286 -0.01049 -0.02335 2.58232 R12 2.28205 -0.00020 -0.00040 0.00174 0.00134 2.28339 R13 2.61461 -0.00004 -0.00597 -0.00432 -0.01029 2.60432 R14 2.73264 -0.00038 -0.00006 0.00213 0.00207 2.73471 R15 2.74457 0.00036 -0.00127 0.00019 -0.00107 2.74349 R16 2.06887 -0.00004 0.00080 0.00076 0.00157 2.07043 R17 2.06964 -0.00005 0.00073 0.00054 0.00126 2.07090 R18 2.06888 -0.00008 0.00029 -0.00026 0.00003 2.06891 R19 2.07482 -0.00034 0.00285 0.00234 0.00519 2.08001 R20 2.07439 -0.00006 0.00049 0.00028 0.00077 2.07516 R21 2.06149 -0.00004 0.00041 0.00041 0.00082 2.06231 A1 2.11413 -0.00003 0.01057 0.01186 0.02222 2.13634 A2 1.95923 -0.00002 -0.00029 0.00127 0.00076 1.95998 A3 2.20783 0.00005 -0.00916 -0.01202 -0.02139 2.18643 A4 2.06339 0.00032 0.00174 0.00264 0.00438 2.06777 A5 2.24593 -0.00065 -0.00463 -0.00536 -0.00999 2.23594 A6 1.97386 0.00033 0.00290 0.00272 0.00561 1.97947 A7 1.98536 0.00050 -0.00257 -0.00326 -0.00585 1.97951 A8 2.21689 -0.00080 0.00400 0.00528 0.00926 2.22615 A9 2.08092 0.00030 -0.00140 -0.00199 -0.00341 2.07752 A10 2.17753 -0.00031 0.00621 0.00692 0.01301 2.19054 A11 2.14541 0.00012 -0.00454 -0.00752 -0.01219 2.13322 A12 1.96024 0.00019 -0.00159 0.00060 -0.00112 1.95912 A13 2.19333 -0.00035 0.01511 0.01845 0.03265 2.22598 A14 2.08801 0.00013 -0.00982 -0.00997 -0.02062 2.06739 A15 2.00124 0.00023 -0.00620 -0.00962 -0.01662 1.98462 A16 2.23415 0.00002 -0.00203 -0.00316 -0.00535 2.22880 A17 1.93168 -0.00012 -0.00215 -0.00327 -0.00558 1.92610 A18 2.11736 0.00011 0.00421 0.00642 0.01046 2.12782 A19 2.12262 0.00041 -0.00575 -0.00332 -0.00907 2.11355 A20 2.02995 0.00017 -0.00149 0.00091 -0.00058 2.02937 A21 1.79032 0.00006 -0.00217 -0.00072 -0.00290 1.78742 A22 1.91105 0.00007 -0.00198 -0.00217 -0.00415 1.90689 A23 1.91287 0.00010 -0.00061 0.00027 -0.00035 1.91253 A24 1.95558 -0.00009 0.00095 -0.00044 0.00051 1.95609 A25 1.95781 -0.00006 0.00225 0.00216 0.00441 1.96222 A26 1.93088 -0.00007 0.00116 0.00068 0.00184 1.93272 A27 1.84339 0.00019 0.01346 0.02481 0.03824 1.88163 A28 1.81870 -0.00058 -0.00724 -0.01723 -0.02460 1.79409 A29 1.98368 -0.00003 -0.00570 -0.00600 -0.01189 1.97179 A30 1.93562 0.00010 0.00071 -0.00024 0.00056 1.93618 A31 1.94076 0.00015 0.00106 0.00311 0.00407 1.94483 A32 1.93652 0.00013 -0.00206 -0.00437 -0.00676 1.92976 D1 0.00407 -0.00016 -0.00484 -0.01204 -0.01675 -0.01269 D2 -3.13194 -0.00015 -0.00586 -0.01120 -0.01693 3.13432 D3 -3.06408 -0.00005 -0.02400 -0.03229 -0.05641 -3.12049 D4 0.08311 -0.00004 -0.02502 -0.03144 -0.05659 0.02652 D5 -1.36614 -0.00013 -0.08705 -0.11889 -0.20545 -1.57160 D6 1.73622 0.00034 -0.12657 -0.15619 -0.28296 1.45326 D7 1.70752 -0.00024 -0.06885 -0.09972 -0.16836 1.53917 D8 -1.47330 0.00024 -0.10837 -0.13702 -0.24587 -1.71917 D9 3.02210 0.00003 -0.04383 -0.11976 -0.16359 2.85851 D10 -0.11814 -0.00015 -0.02644 -0.13845 -0.16489 -0.28303 D11 -0.11414 0.00005 -0.04481 -0.11895 -0.16376 -0.27789 D12 3.02881 -0.00013 -0.02742 -0.13764 -0.16506 2.86375 D13 -0.02039 0.00017 -0.03311 -0.03293 -0.06597 -0.08637 D14 3.12156 0.00024 -0.05623 -0.03857 -0.09487 3.02669 D15 3.12262 -0.00002 -0.01488 -0.05253 -0.06734 3.05528 D16 -0.01861 0.00005 -0.03800 -0.05817 -0.09624 -0.11485 D17 -2.95085 0.00019 0.31454 0.57212 0.88664 -2.06421 D18 0.19107 -0.00002 0.32909 0.59024 0.91919 1.11026 D19 0.19107 0.00025 0.29396 0.56711 0.86121 1.05228 D20 -2.95020 0.00005 0.30851 0.58524 0.89377 -2.05643 D21 0.04710 -0.00036 0.09417 0.12494 0.21823 0.26533 D22 -3.12956 0.00005 0.05915 0.09222 0.15225 -2.97731 D23 3.12904 0.00011 -0.00576 -0.00568 -0.01156 3.11748 D24 -0.01226 -0.00007 0.00764 0.01103 0.01879 0.00654 D25 1.94489 -0.00022 -0.18616 -0.34086 -0.52686 1.41803 D26 -2.29748 -0.00028 -0.18281 -0.33819 -0.52136 -2.81884 D27 -0.18728 -0.00052 -0.19336 -0.35830 -0.55147 -0.73875 D28 -3.14110 0.00002 -0.00048 0.00037 -0.00012 -3.14122 D29 -1.06169 -0.00002 -0.00144 -0.00149 -0.00292 -1.06461 D30 1.05927 0.00001 -0.00164 -0.00186 -0.00350 1.05577 Item Value Threshold Converged? Maximum Force 0.001687 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 1.658335 0.001800 NO RMS Displacement 0.464142 0.001200 NO Predicted change in Energy=-3.996783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210150 0.705956 -1.064366 2 1 0 -3.283224 0.638500 -0.904690 3 6 0 -1.339354 0.749761 -0.056186 4 1 0 -1.728265 0.728274 0.976134 5 6 0 0.117452 0.831554 -0.126104 6 1 0 0.588109 1.137933 0.830209 7 6 0 0.896942 0.584043 -1.182208 8 1 0 0.555353 0.204118 -2.147819 9 6 0 -1.853645 0.700686 -2.505543 10 6 0 2.357260 0.841011 -1.164690 11 8 0 -1.612529 -0.260350 -3.202889 12 8 0 -1.912124 1.879062 -3.194999 13 8 0 2.982039 1.602264 -1.864819 14 8 0 2.974206 0.037833 -0.230037 15 6 0 4.416918 0.163091 -0.127099 16 1 0 4.660245 -0.557904 0.661160 17 1 0 4.872481 -0.106391 -1.086674 18 1 0 4.677166 1.189553 0.150895 19 6 0 -1.988405 3.147354 -2.502285 20 1 0 -0.969118 3.423050 -2.191519 21 1 0 -2.358812 3.827672 -3.280649 22 1 0 -2.672871 3.128103 -1.652502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086984 0.000000 3 C 1.332903 2.123903 0.000000 4 H 2.096748 2.442018 1.103357 0.000000 5 C 2.512737 3.494004 1.460776 2.152271 0.000000 6 H 3.406798 4.271595 2.156731 2.356842 1.109017 7 C 3.111715 4.189721 2.509265 3.401611 1.335748 8 H 3.012262 4.058168 2.874469 3.904963 2.161658 9 C 1.484626 2.147159 2.503248 3.484043 3.092585 10 C 4.570508 5.650104 3.860320 4.613822 2.468905 11 O 2.421608 2.980080 3.316126 4.295930 3.694821 12 O 2.450427 2.943540 3.384603 4.330874 3.825516 13 O 5.329440 6.411257 4.761550 5.569726 3.438457 14 O 5.293396 6.322293 4.375371 4.903549 2.966789 15 C 6.714998 7.753892 5.786526 6.268958 4.351120 16 H 7.195632 8.184251 6.182214 6.524303 4.815324 17 H 7.129100 8.191673 6.354668 6.965752 4.940924 18 H 7.010410 8.048958 6.036126 6.474825 4.582126 19 C 2.842042 3.243950 3.486132 4.244881 3.929860 20 H 3.192684 3.842491 3.441395 4.227546 3.487467 21 H 3.831334 4.082957 4.572745 5.303212 5.005973 22 H 2.535115 2.670183 3.159589 3.682551 3.923000 6 7 8 9 10 6 H 0.000000 7 C 2.109975 0.000000 8 H 3.121175 1.092442 0.000000 9 C 4.156992 3.054595 2.485522 0.000000 10 C 2.682849 1.482858 2.149196 4.421459 0.000000 11 O 4.802487 3.330705 2.455324 1.211619 4.596355 12 O 4.796117 3.690427 3.160770 1.366506 4.840180 13 O 3.634513 2.418753 2.814908 4.960566 1.208320 14 O 2.833337 2.349469 3.091341 5.378238 1.378149 15 C 4.065284 3.698741 4.358517 6.727998 2.403822 16 H 4.414378 4.343328 5.032015 7.351382 3.254909 17 H 4.855782 4.036179 4.456460 6.921368 2.688865 18 H 4.145422 4.053875 4.821256 7.067330 2.689649 19 C 4.667088 4.079018 3.906275 2.450378 5.098351 20 H 4.096042 3.544129 3.561944 2.879629 4.334293 21 H 5.728717 5.052179 4.786001 3.260985 5.969821 22 H 4.556162 4.408739 4.383658 2.700215 5.547158 11 12 13 14 15 11 O 0.000000 12 O 2.160302 0.000000 13 O 5.135156 5.079255 0.000000 14 O 5.474021 6.004777 2.262746 0.000000 15 C 6.781889 7.239705 2.673904 1.451793 0.000000 16 H 7.373405 8.000300 3.723341 1.997964 1.095625 17 H 6.823300 7.376851 2.664354 2.087600 1.095875 18 H 7.273950 7.422208 2.665875 2.090847 1.094821 19 C 3.499225 1.447148 5.243947 6.281699 7.454897 20 H 3.873537 2.068848 4.362756 5.554900 6.625598 21 H 4.156310 2.000987 5.956653 7.218739 8.323734 22 H 3.874228 2.125591 5.860996 6.592621 7.834746 16 17 18 19 20 16 H 0.000000 17 H 1.817644 0.000000 18 H 1.820512 1.802552 0.000000 19 C 8.242625 7.724155 7.436544 0.000000 20 H 7.461602 6.913893 6.508144 1.100695 0.000000 21 H 9.167240 8.519506 8.260760 1.098128 1.811401 22 H 8.527266 8.228879 7.812378 1.091327 1.811161 21 22 21 H 0.000000 22 H 1.799693 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 2.193008 1.280940 0.055735 2 1 0 3.139997 1.811368 0.113976 3 6 0 1.076130 1.750171 0.611646 4 1 0 1.122979 2.706624 1.159735 5 6 0 -0.255851 1.150486 0.603380 6 1 0 -0.938356 1.582293 1.363412 7 6 0 -0.706115 0.178606 -0.194702 8 1 0 -0.153958 -0.267304 -1.025195 9 6 0 2.296714 0.028121 -0.734077 10 6 0 -2.039223 -0.443487 -0.008444 11 8 0 2.124920 -0.109844 -1.925493 12 8 0 2.755370 -1.098251 -0.110972 13 8 0 -2.286914 -1.599969 0.239010 14 8 0 -3.034817 0.490267 -0.198679 15 6 0 -4.399086 0.008970 -0.076912 16 1 0 -4.986053 0.914449 -0.266577 17 1 0 -4.578471 -0.763987 -0.832755 18 1 0 -4.559149 -0.389202 0.930298 19 6 0 2.824454 -1.178505 1.332296 20 1 0 1.818854 -1.427567 1.704137 21 1 0 3.520940 -2.011475 1.496471 22 1 0 3.204558 -0.264639 1.792041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7476513 0.4349544 0.4119241 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 407.6386722371 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997891 -0.058254 -0.026396 -0.011095 Ang= -7.44 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) = -0.211313732254 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9946 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 0.004459152 0.000513862 -0.006622414 2 1 -0.004326554 -0.000495884 0.001438282 3 6 -0.000304588 -0.003380026 0.005674936 4 1 0.000536229 -0.000380542 -0.000450148 5 6 0.004746208 0.003683612 0.005897751 6 1 -0.001599839 0.000156488 -0.003041230 7 6 0.001019047 0.000384578 0.000699028 8 1 -0.002469631 -0.000660174 -0.002469924 9 6 -0.004533056 -0.010927993 -0.002245740 10 6 0.002394526 -0.001686492 -0.002415663 11 8 0.000761509 -0.000304169 0.005794309 12 8 0.000401472 0.013594187 -0.003949441 13 8 -0.000540197 0.000221215 0.001348161 14 8 -0.002963669 0.001004524 0.000763404 15 6 0.000957273 -0.000238645 -0.000334699 16 1 0.000275488 0.000312521 -0.000188862 17 1 0.000463403 0.000056908 0.000494990 18 1 0.000329075 -0.000462252 0.000108941 19 6 0.002628232 0.000825655 0.001270333 20 1 -0.002195053 -0.000498217 -0.000673964 21 1 0.000416317 -0.000338057 -0.000632845 22 1 -0.000455343 -0.001381101 -0.000465206 ------------------------------------------------------------------- Cartesian Forces: Max 0.013594187 RMS 0.003145511 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 0.012734241 RMS 0.002229591 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 13 14 16 15 DE= 3.49D-04 DEPred=-4.00D-04 R=-8.72D-01 Trust test=-8.72D-01 RLast= 2.11D+00 DXMaxT set to 3.24D-01 ITU= -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62538. Iteration 1 RMS(Cart)= 0.13347609 RMS(Int)= 0.08288667 Iteration 2 RMS(Cart)= 0.12316739 RMS(Int)= 0.03637133 Iteration 3 RMS(Cart)= 0.09878745 RMS(Int)= 0.00503042 Iteration 4 RMS(Cart)= 0.00695685 RMS(Int)= 0.00005442 Iteration 5 RMS(Cart)= 0.00003223 RMS(Int)= 0.00005274 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05410 0.00451 0.01101 0.00000 0.01101 2.06512 R2 2.51882 0.00643 0.00401 0.00000 0.00401 2.52283 R3 2.80554 0.00016 -0.00100 0.00000 -0.00100 2.80454 R4 2.08504 -0.00060 -0.00212 0.00000 -0.00212 2.08292 R5 2.76047 0.00272 0.00390 0.00000 0.00390 2.76436 R6 2.09574 -0.00326 -0.00646 0.00000 -0.00646 2.08927 R7 2.52420 0.00146 0.00362 0.00000 0.00362 2.52782 R8 2.06442 0.00318 0.00548 0.00000 0.00548 2.06990 R9 2.80220 0.00076 -0.00213 0.00000 -0.00213 2.80007 R10 2.28963 -0.00294 -0.00507 0.00000 -0.00507 2.28456 R11 2.58232 0.01273 0.01460 0.00000 0.01460 2.59693 R12 2.28339 -0.00092 -0.00084 0.00000 -0.00084 2.28255 R13 2.60432 -0.00024 0.00643 0.00000 0.00643 2.61076 R14 2.73471 -0.00148 -0.00130 0.00000 -0.00130 2.73342 R15 2.74349 0.00199 0.00067 0.00000 0.00067 2.74416 R16 2.07043 -0.00028 -0.00098 0.00000 -0.00098 2.06945 R17 2.07090 -0.00025 -0.00079 0.00000 -0.00079 2.07011 R18 2.06891 -0.00033 -0.00002 0.00000 -0.00002 2.06890 R19 2.08001 -0.00235 -0.00325 0.00000 -0.00325 2.07677 R20 2.07516 0.00010 -0.00048 0.00000 -0.00048 2.07468 R21 2.06231 -0.00005 -0.00051 0.00000 -0.00051 2.06180 A1 2.13634 -0.00162 -0.01389 0.00000 -0.01385 2.12249 A2 1.95998 -0.00001 -0.00047 0.00000 -0.00043 1.95956 A3 2.18643 0.00163 0.01338 0.00000 0.01342 2.19986 A4 2.06777 0.00072 -0.00274 0.00000 -0.00274 2.06503 A5 2.23594 -0.00076 0.00625 0.00000 0.00625 2.24218 A6 1.97947 0.00004 -0.00351 0.00000 -0.00351 1.97596 A7 1.97951 0.00156 0.00366 0.00000 0.00366 1.98317 A8 2.22615 -0.00346 -0.00579 0.00000 -0.00579 2.22036 A9 2.07752 0.00190 0.00213 0.00000 0.00213 2.07965 A10 2.19054 -0.00144 -0.00814 0.00000 -0.00811 2.18243 A11 2.13322 -0.00020 0.00762 0.00000 0.00765 2.14087 A12 1.95912 0.00166 0.00070 0.00000 0.00072 1.95985 A13 2.22598 -0.00496 -0.02042 0.00000 -0.02024 2.20575 A14 2.06739 -0.00039 0.01290 0.00000 0.01307 2.08046 A15 1.98462 0.00561 0.01039 0.00000 0.01056 1.99518 A16 2.22880 0.00127 0.00335 0.00000 0.00338 2.23218 A17 1.92610 -0.00230 0.00349 0.00000 0.00353 1.92963 A18 2.12782 0.00107 -0.00654 0.00000 -0.00650 2.12131 A19 2.11355 -0.00138 0.00567 0.00000 0.00567 2.11922 A20 2.02937 0.00136 0.00036 0.00000 0.00036 2.02973 A21 1.78742 0.00025 0.00181 0.00000 0.00181 1.78924 A22 1.90689 0.00088 0.00260 0.00000 0.00260 1.90949 A23 1.91253 0.00046 0.00022 0.00000 0.00022 1.91274 A24 1.95609 -0.00050 -0.00032 0.00000 -0.00031 1.95577 A25 1.96222 -0.00056 -0.00276 0.00000 -0.00276 1.95946 A26 1.93272 -0.00040 -0.00115 0.00000 -0.00115 1.93157 A27 1.88163 0.00073 -0.02391 0.00000 -0.02391 1.85772 A28 1.79409 -0.00076 0.01539 0.00000 0.01542 1.80951 A29 1.97179 -0.00222 0.00744 0.00000 0.00748 1.97927 A30 1.93618 0.00018 -0.00035 0.00000 -0.00037 1.93581 A31 1.94483 0.00088 -0.00254 0.00000 -0.00252 1.94231 A32 1.92976 0.00104 0.00423 0.00000 0.00430 1.93406 D1 -0.01269 -0.00018 0.01048 0.00000 0.01045 -0.00224 D2 3.13432 0.00011 0.01059 0.00000 0.01056 -3.13831 D3 -3.12049 0.00007 0.03528 0.00000 0.03531 -3.08518 D4 0.02652 0.00036 0.03539 0.00000 0.03542 0.06193 D5 -1.57160 -0.00151 0.12849 0.00000 0.12838 -1.44322 D6 1.45326 0.00184 0.17696 0.00000 0.17701 1.63027 D7 1.53917 -0.00178 0.10529 0.00000 0.10524 1.64441 D8 -1.71917 0.00158 0.15376 0.00000 0.15387 -1.56529 D9 2.85851 -0.00041 0.10231 0.00000 0.10231 2.96082 D10 -0.28303 -0.00104 0.10312 0.00000 0.10312 -0.17991 D11 -0.27789 -0.00013 0.10241 0.00000 0.10241 -0.17548 D12 2.86375 -0.00076 0.10322 0.00000 0.10322 2.96698 D13 -0.08637 0.00095 0.04126 0.00000 0.04124 -0.04512 D14 3.02669 0.00187 0.05933 0.00000 0.05935 3.08603 D15 3.05528 0.00028 0.04211 0.00000 0.04210 3.09738 D16 -0.11485 0.00120 0.06019 0.00000 0.06020 -0.05465 D17 -2.06421 0.00016 -0.55449 0.00000 -0.55448 -2.61869 D18 1.11026 -0.00131 -0.57485 0.00000 -0.57482 0.53544 D19 1.05228 0.00093 -0.53859 0.00000 -0.53862 0.51366 D20 -2.05643 -0.00054 -0.55895 0.00000 -0.55896 -2.61539 D21 0.26533 -0.00223 -0.13648 0.00000 -0.13629 0.12904 D22 -2.97731 0.00004 -0.09522 0.00000 -0.09541 -3.07271 D23 3.11748 0.00038 0.00723 0.00000 0.00725 3.12473 D24 0.00654 -0.00100 -0.01175 0.00000 -0.01178 -0.00524 D25 1.41803 -0.00044 0.32949 0.00000 0.32945 1.74748 D26 -2.81884 -0.00029 0.32605 0.00000 0.32613 -2.49271 D27 -0.73875 -0.00061 0.34488 0.00000 0.34484 -0.39391 D28 -3.14122 -0.00007 0.00007 0.00000 0.00007 -3.14114 D29 -1.06461 -0.00012 0.00183 0.00000 0.00183 -1.06279 D30 1.05577 0.00023 0.00219 0.00000 0.00219 1.05796 Item Value Threshold Converged? Maximum Force 0.012734 0.000450 NO RMS Force 0.002230 0.000300 NO Maximum Displacement 0.973709 0.001800 NO RMS Displacement 0.293826 0.001200 NO Predicted change in Energy=-2.291019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243435 0.663279 -1.069933 2 1 0 -3.313969 0.611146 -0.856678 3 6 0 -1.332960 0.625643 -0.094277 4 1 0 -1.685327 0.541878 0.946754 5 6 0 0.124239 0.687770 -0.206554 6 1 0 0.638230 0.818593 0.763518 7 6 0 0.853809 0.605255 -1.324705 8 1 0 0.449369 0.436541 -2.328566 9 6 0 -1.961387 0.705665 -2.526365 10 6 0 2.328496 0.749493 -1.329820 11 8 0 -1.903539 -0.243035 -3.273460 12 8 0 -1.817407 1.923671 -3.146244 13 8 0 3.028847 1.178999 -2.215256 14 8 0 2.864381 0.296927 -0.139567 15 6 0 4.310108 0.361334 -0.019303 16 1 0 4.483034 -0.042639 0.983772 17 1 0 4.768061 -0.259185 -0.797288 18 1 0 4.640096 1.401255 -0.110328 19 6 0 -1.777295 3.155270 -2.388743 20 1 0 -0.717651 3.434210 -2.304488 21 1 0 -2.320899 3.867850 -3.022819 22 1 0 -2.245128 3.075252 -1.406330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092812 0.000000 3 C 1.335023 2.122702 0.000000 4 H 2.096008 2.430976 1.102236 0.000000 5 C 2.520298 3.499973 1.462838 2.150798 0.000000 6 H 3.419015 4.276441 2.158387 2.347139 1.105596 7 C 3.108246 4.193978 2.509248 3.407455 1.337663 8 H 2.981068 4.044707 2.864351 3.910978 2.161426 9 C 1.484097 2.150876 2.513241 3.487921 3.119564 10 C 4.580123 5.663958 3.866286 4.619163 2.474729 11 O 2.406755 2.925709 3.344753 4.298129 3.792650 12 O 2.466000 3.033897 3.351726 4.321970 3.733526 13 O 5.419842 6.511490 4.881610 5.712063 3.565520 14 O 5.204765 6.227760 4.210437 4.684009 2.768686 15 C 6.644089 7.673992 5.649751 6.075450 4.202751 16 H 7.068339 8.037907 5.952695 6.196104 4.577059 17 H 7.077171 8.128973 6.204804 6.732725 4.776062 18 H 6.989166 8.027979 6.023224 6.470465 4.572885 19 C 2.857721 3.343824 3.443984 4.238375 3.803464 20 H 3.395615 4.099599 3.626526 4.457864 3.557111 21 H 3.753537 4.035402 4.479318 5.217619 4.901322 22 H 2.435319 2.741597 2.924742 3.502623 3.571195 6 7 8 9 10 6 H 0.000000 7 C 2.110134 0.000000 8 H 3.121317 1.095342 0.000000 9 C 4.194532 3.062580 2.433782 0.000000 10 C 2.691438 1.481733 2.150942 4.453845 0.000000 11 O 4.887212 3.481409 2.625038 1.208937 4.761614 12 O 4.747377 3.491649 2.831682 1.374234 4.676173 13 O 3.836409 2.419309 2.686594 5.022277 1.207875 14 O 2.458342 2.354150 3.262437 5.399250 1.381554 15 C 3.782139 3.702644 4.499295 6.762807 2.407261 16 H 3.946232 4.349726 5.241341 7.376421 3.259175 17 H 4.544581 4.043117 4.634646 7.014706 2.693046 18 H 4.137394 4.055157 4.838744 7.064039 2.693594 19 C 4.607774 3.815424 3.514704 2.460365 4.875100 20 H 4.253532 3.381190 3.216914 3.006837 4.175727 21 H 5.691289 4.858692 4.464331 3.221045 5.848698 22 H 4.256114 3.963704 3.882477 2.636272 5.131573 11 12 13 14 15 11 O 0.000000 12 O 2.172146 0.000000 13 O 5.241222 4.990736 0.000000 14 O 5.731135 5.797028 2.261323 0.000000 15 C 7.040185 7.054437 2.670657 1.452149 0.000000 16 H 7.678053 7.785818 3.720328 1.999309 1.095107 17 H 7.116314 7.324673 2.665309 2.089462 1.095457 18 H 7.451728 7.154651 2.660120 2.091305 1.094812 19 C 3.513850 1.446462 5.199495 5.896955 7.104702 20 H 3.983387 2.049328 4.373807 5.230715 6.320047 21 H 4.139612 2.012106 6.041677 6.924721 8.080038 22 H 3.822811 2.129878 5.662592 5.952382 7.229129 16 17 18 19 20 16 H 0.000000 17 H 1.816675 0.000000 18 H 1.818394 1.801486 0.000000 19 C 7.796936 7.552014 7.032115 0.000000 20 H 7.067409 6.782762 6.136179 1.098977 0.000000 21 H 8.811255 8.499339 7.938649 1.097874 1.809544 22 H 7.791149 7.789365 7.203345 1.091057 1.807961 21 22 21 H 0.000000 22 H 1.801940 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 2.206465 1.287815 -0.032203 2 1 0 3.143848 1.845880 0.031956 3 6 0 1.047096 1.819696 0.361816 4 1 0 1.052075 2.846989 0.761277 5 6 0 -0.284048 1.213290 0.346866 6 1 0 -1.044541 1.800267 0.894088 7 6 0 -0.644352 0.066959 -0.240883 8 1 0 0.017841 -0.568617 -0.838643 9 6 0 2.387965 -0.047017 -0.654958 10 6 0 -2.013069 -0.490556 -0.134467 11 8 0 2.428188 -0.286253 -1.839304 12 8 0 2.609259 -1.138190 0.150578 13 8 0 -2.345282 -1.651568 -0.159926 14 8 0 -2.941953 0.524382 -0.008903 15 6 0 -4.332459 0.116037 0.083198 16 1 0 -4.855665 1.073906 0.172647 17 1 0 -4.614514 -0.423298 -0.827619 18 1 0 -4.471578 -0.516694 0.965758 19 6 0 2.512808 -1.044288 1.590763 20 1 0 1.526993 -1.446320 1.863325 21 1 0 3.316465 -1.701353 1.948154 22 1 0 2.644936 -0.029344 1.968701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7171625 0.4463305 0.4180933 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 408.8676738657 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 Lowest energy guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.020088 -0.010282 -0.004884 Ang= -2.65 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999192 0.036197 0.016283 0.006248 Ang= 4.61 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) = -0.211850408630 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9946 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 0.001585844 0.000246668 -0.003342897 2 1 -0.002042384 -0.000424666 0.000710926 3 6 -0.000155037 -0.001667220 0.002603277 4 1 0.000129395 -0.000128137 -0.000027491 5 6 0.002084271 0.001650425 0.002916797 6 1 -0.000322562 0.000187745 -0.001122213 7 6 0.000992121 -0.000057601 -0.000266022 8 1 -0.000991480 -0.000013326 -0.000851111 9 6 -0.002506290 -0.004402679 -0.001167573 10 6 0.000617241 -0.001270973 -0.001262941 11 8 0.000403650 -0.000094714 0.002459925 12 8 0.000433541 0.005982051 -0.001430655 13 8 -0.000211481 0.000392758 0.000550786 14 8 -0.001467633 0.000340665 0.000230575 15 6 0.000447974 0.000025275 0.000055804 16 1 0.000165955 0.000049414 -0.000158535 17 1 0.000175092 0.000081360 0.000209786 18 1 0.000157333 -0.000220951 0.000099873 19 6 0.001822689 0.000198472 0.000600689 20 1 -0.001038731 -0.000251321 -0.000001968 21 1 0.000189123 -0.000409278 -0.000532260 22 1 -0.000468631 -0.000213967 -0.000274772 ------------------------------------------------------------------- Cartesian Forces: Max 0.005982051 RMS 0.001412966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005540324 RMS 0.001012449 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 17 ITU= 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00296 0.00328 0.00672 0.01119 Eigenvalues --- 0.01295 0.01301 0.01547 0.01569 0.01769 Eigenvalues --- 0.02020 0.02351 0.02941 0.04775 0.05629 Eigenvalues --- 0.10107 0.10421 0.11022 0.11051 0.15192 Eigenvalues --- 0.15744 0.15997 0.16010 0.16020 0.16040 Eigenvalues --- 0.16106 0.16202 0.16402 0.16609 0.19131 Eigenvalues --- 0.21464 0.22056 0.23413 0.24766 0.25192 Eigenvalues --- 0.25813 0.26488 0.28283 0.28786 0.31414 Eigenvalues --- 0.35093 0.36572 0.37209 0.37218 0.37225 Eigenvalues --- 0.37230 0.37231 0.37245 0.37261 0.38212 Eigenvalues --- 0.38874 0.40386 0.41143 0.43269 0.44350 Eigenvalues --- 0.54310 0.67177 0.81531 0.92346 0.97616 RFO step: Lambda=-3.42467529D-04 EMin= 1.73073464D-04 Quartic linear search produced a step of 0.07403. Iteration 1 RMS(Cart)= 0.10502370 RMS(Int)= 0.00471308 Iteration 2 RMS(Cart)= 0.00640138 RMS(Int)= 0.00001897 Iteration 3 RMS(Cart)= 0.00002401 RMS(Int)= 0.00001207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06512 0.00216 -0.00049 0.00032 -0.00017 2.06495 R2 2.52283 0.00330 -0.00018 0.00048 0.00030 2.52313 R3 2.80454 0.00014 0.00004 -0.00135 -0.00131 2.80323 R4 2.08292 -0.00006 0.00009 0.00220 0.00229 2.08522 R5 2.76436 0.00166 -0.00017 0.00116 0.00099 2.76535 R6 2.08927 -0.00111 0.00029 0.00210 0.00239 2.09166 R7 2.52782 0.00114 -0.00016 -0.00108 -0.00124 2.52657 R8 2.06990 0.00115 -0.00024 0.00067 0.00042 2.07032 R9 2.80007 -0.00017 0.00009 -0.00222 -0.00213 2.79794 R10 2.28456 -0.00143 0.00022 0.00063 0.00086 2.28542 R11 2.59693 0.00554 -0.00065 -0.00196 -0.00261 2.59432 R12 2.28255 -0.00039 0.00004 -0.00088 -0.00084 2.28171 R13 2.61076 0.00008 -0.00029 -0.00407 -0.00436 2.60640 R14 2.73342 -0.00067 0.00006 -0.00173 -0.00168 2.73174 R15 2.74416 0.00096 -0.00003 0.00064 0.00061 2.74477 R16 2.06945 -0.00014 0.00004 0.00041 0.00045 2.06990 R17 2.07011 -0.00012 0.00004 0.00000 0.00003 2.07015 R18 2.06890 -0.00017 0.00000 -0.00031 -0.00031 2.06858 R19 2.07677 -0.00107 0.00014 -0.00015 -0.00001 2.07676 R20 2.07468 -0.00005 0.00002 0.00064 0.00066 2.07534 R21 2.06180 -0.00003 0.00002 0.00009 0.00011 2.06191 A1 2.12249 -0.00062 0.00062 0.00253 0.00314 2.12563 A2 1.95956 0.00002 0.00002 -0.00097 -0.00095 1.95861 A3 2.19986 0.00060 -0.00059 -0.00142 -0.00202 2.19784 A4 2.06503 0.00041 0.00012 0.00311 0.00323 2.06825 A5 2.24218 -0.00060 -0.00028 -0.00682 -0.00709 2.23509 A6 1.97596 0.00018 0.00016 0.00372 0.00387 1.97983 A7 1.98317 0.00099 -0.00016 0.00327 0.00310 1.98628 A8 2.22036 -0.00148 0.00026 -0.00520 -0.00495 2.21542 A9 2.07965 0.00049 -0.00009 0.00194 0.00184 2.08149 A10 2.18243 -0.00031 0.00036 -0.00023 0.00013 2.18255 A11 2.14087 -0.00061 -0.00034 -0.00263 -0.00297 2.13790 A12 1.95985 0.00092 -0.00003 0.00282 0.00278 1.96263 A13 2.20575 -0.00218 0.00092 0.00621 0.00712 2.21287 A14 2.08046 0.00018 -0.00056 -0.00728 -0.00786 2.07261 A15 1.99518 0.00208 -0.00045 0.00157 0.00110 1.99629 A16 2.23218 0.00081 -0.00015 0.00159 0.00142 2.23360 A17 1.92963 -0.00143 -0.00015 -0.00609 -0.00626 1.92337 A18 2.12131 0.00063 0.00029 0.00464 0.00491 2.12622 A19 2.11922 0.00021 -0.00025 -0.00381 -0.00406 2.11516 A20 2.02973 0.00060 -0.00002 0.00070 0.00068 2.03041 A21 1.78924 0.00016 -0.00008 -0.00137 -0.00145 1.78779 A22 1.90949 0.00031 -0.00012 -0.00024 -0.00035 1.90914 A23 1.91274 0.00028 -0.00001 0.00021 0.00020 1.91294 A24 1.95577 -0.00026 0.00001 0.00005 0.00006 1.95583 A25 1.95946 -0.00023 0.00012 0.00092 0.00104 1.96051 A26 1.93157 -0.00020 0.00005 0.00029 0.00034 1.93191 A27 1.85772 0.00041 0.00106 0.00953 0.01059 1.86831 A28 1.80951 -0.00105 -0.00068 -0.00882 -0.00953 1.79998 A29 1.97927 -0.00037 -0.00033 -0.00666 -0.00701 1.97226 A30 1.93581 0.00015 0.00001 0.00134 0.00137 1.93718 A31 1.94231 0.00040 0.00011 0.00393 0.00404 1.94635 A32 1.93406 0.00037 -0.00018 0.00020 -0.00004 1.93402 D1 -0.00224 -0.00018 -0.00047 -0.02016 -0.02062 -0.02286 D2 -3.13831 -0.00005 -0.00047 -0.02155 -0.02202 3.12286 D3 -3.08518 -0.00002 -0.00156 -0.02314 -0.02471 -3.10989 D4 0.06193 0.00011 -0.00157 -0.02454 -0.02611 0.03583 D5 -1.44322 -0.00058 -0.00571 -0.03554 -0.04125 -1.48446 D6 1.63027 0.00091 -0.00784 -0.02609 -0.03393 1.59633 D7 1.64441 -0.00074 -0.00467 -0.03269 -0.03737 1.60704 D8 -1.56529 0.00075 -0.00681 -0.02324 -0.03006 -1.59535 D9 2.96082 -0.00015 -0.00454 -0.09242 -0.09696 2.86386 D10 -0.17991 -0.00056 -0.00457 -0.09764 -0.10221 -0.28212 D11 -0.17548 -0.00003 -0.00454 -0.09376 -0.09830 -0.27378 D12 2.96698 -0.00044 -0.00458 -0.09897 -0.10355 2.86343 D13 -0.04512 0.00048 -0.00183 -0.00547 -0.00730 -0.05243 D14 3.08603 0.00079 -0.00263 -0.01114 -0.01377 3.07226 D15 3.09738 0.00006 -0.00187 -0.01094 -0.01281 3.08457 D16 -0.05465 0.00036 -0.00267 -0.01661 -0.01927 -0.07393 D17 -2.61869 0.00022 0.02459 0.15487 0.17946 -2.43924 D18 0.53544 -0.00051 0.02549 0.14218 0.16767 0.70312 D19 0.51366 0.00049 0.02388 0.14984 0.17372 0.68738 D20 -2.61539 -0.00024 0.02479 0.13715 0.16194 -2.45345 D21 0.12904 -0.00097 0.00607 -0.01350 -0.00743 0.12161 D22 -3.07271 0.00019 0.00421 -0.00492 -0.00072 -3.07343 D23 3.12473 0.00030 -0.00032 0.00371 0.00340 3.12814 D24 -0.00524 -0.00037 0.00052 -0.00802 -0.00751 -0.01275 D25 1.74748 -0.00030 -0.01461 -0.11893 -0.13354 1.61395 D26 -2.49271 -0.00043 -0.01445 -0.11740 -0.13191 -2.62462 D27 -0.39391 -0.00086 -0.01530 -0.12639 -0.14164 -0.53556 D28 -3.14114 0.00002 0.00000 0.00037 0.00036 -3.14078 D29 -1.06279 -0.00005 -0.00008 -0.00041 -0.00049 -1.06328 D30 1.05796 0.00008 -0.00010 -0.00006 -0.00016 1.05780 Item Value Threshold Converged? Maximum Force 0.005540 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.457124 0.001800 NO RMS Displacement 0.105598 0.001200 NO Predicted change in Energy=-2.126660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216766 0.680741 -1.083716 2 1 0 -3.289032 0.604857 -0.887430 3 6 0 -1.318145 0.665579 -0.096314 4 1 0 -1.679852 0.595650 0.943820 5 6 0 0.139688 0.736062 -0.202058 6 1 0 0.645291 0.983761 0.750912 7 6 0 0.876469 0.531507 -1.298823 8 1 0 0.480944 0.232556 -2.275784 9 6 0 -1.914395 0.731814 -2.535079 10 6 0 2.345907 0.712317 -1.314996 11 8 0 -1.783963 -0.210915 -3.281319 12 8 0 -1.830041 1.956679 -3.149343 13 8 0 3.024470 1.203851 -2.184381 14 8 0 2.898650 0.224502 -0.149303 15 6 0 4.343258 0.319636 -0.032130 16 1 0 4.529609 -0.122503 0.952535 17 1 0 4.812104 -0.256542 -0.837281 18 1 0 4.647276 1.370099 -0.080607 19 6 0 -1.881325 3.182589 -2.385013 20 1 0 -0.844053 3.459411 -2.150108 21 1 0 -2.329392 3.896807 -3.088734 22 1 0 -2.487027 3.096713 -1.481528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092722 0.000000 3 C 1.335183 2.124605 0.000000 4 H 2.099147 2.437831 1.103449 0.000000 5 C 2.516596 3.499010 1.463361 2.154874 0.000000 6 H 3.413070 4.278625 2.161969 2.365193 1.106861 7 C 3.104294 4.186410 2.506059 3.401226 1.337005 8 H 2.983209 4.034706 2.859077 3.894448 2.161090 9 C 1.483405 2.149533 2.511469 3.489454 3.108418 10 C 4.568640 5.652159 3.861689 4.617640 2.471152 11 O 2.410773 2.943029 3.336089 4.302695 3.752206 12 O 2.458534 3.012031 3.354097 4.316126 3.749163 13 O 5.381046 6.473112 4.848511 5.682094 3.531344 14 O 5.220034 6.243149 4.240131 4.721795 2.806483 15 C 6.653581 7.685358 5.672325 6.107906 4.227562 16 H 7.092608 8.065089 5.993111 6.250858 4.619699 17 H 7.095367 8.146958 6.243339 6.785576 4.818738 18 H 6.971119 8.013834 6.006899 6.456142 4.553581 19 C 2.839919 3.296831 3.448283 4.220661 3.851659 20 H 3.277582 3.964941 3.499761 4.297916 3.489881 21 H 3.791552 4.074749 4.518632 5.251765 4.941615 22 H 2.463376 2.684308 3.032411 3.576194 3.756242 6 7 8 9 10 6 H 0.000000 7 C 2.111726 0.000000 8 H 3.122852 1.095566 0.000000 9 C 4.172914 3.058983 2.460517 0.000000 10 C 2.689563 1.480608 2.152062 4.431609 0.000000 11 O 4.856687 3.399909 2.517454 1.209390 4.666327 12 O 4.720787 3.575016 3.012699 1.372855 4.727770 13 O 3.784821 2.418711 2.724205 4.973751 1.207429 14 O 2.542535 2.346244 3.219827 5.395804 1.379249 15 C 3.837860 3.697029 4.467553 6.752249 2.406107 16 H 4.043809 4.340711 5.190356 7.376889 3.256865 17 H 4.628502 4.040205 4.589929 7.007507 2.692401 18 H 4.105674 4.050465 4.844700 7.034725 2.693082 19 C 4.588318 3.976616 3.780865 2.455588 5.011654 20 H 4.094253 3.501072 3.490559 2.955270 4.291828 21 H 5.663697 4.980620 4.688882 3.239743 5.928368 22 H 4.388596 4.234002 4.200368 2.651532 5.391691 11 12 13 14 15 11 O 0.000000 12 O 2.172097 0.000000 13 O 5.130874 5.006413 0.000000 14 O 5.650308 5.861842 2.261968 0.000000 15 C 6.955685 7.106795 2.674551 1.452471 0.000000 16 H 7.602271 7.848156 3.723560 1.998621 1.095344 17 H 7.034451 7.373063 2.672651 2.089503 1.095475 18 H 7.355610 7.191442 2.662142 2.091604 1.094646 19 C 3.511227 1.445575 5.293626 6.049532 7.244169 20 H 3.954031 2.056416 4.478191 5.336261 6.422788 21 H 4.148248 2.004276 6.060833 7.032674 8.164756 22 H 3.830659 2.124363 5.869713 6.247395 7.514367 16 17 18 19 20 16 H 0.000000 17 H 1.816924 0.000000 18 H 1.819091 1.801579 0.000000 19 C 7.947511 7.682778 7.156677 0.000000 20 H 7.164687 6.893760 6.229185 1.098974 0.000000 21 H 8.918105 8.562728 8.006683 1.098224 1.810681 22 H 8.094517 8.058330 7.472754 1.091116 1.810501 21 22 21 H 0.000000 22 H 1.802251 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 2.190728 1.280535 -0.093606 2 1 0 3.127457 1.843159 -0.087867 3 6 0 1.045124 1.817438 0.333055 4 1 0 1.059764 2.850782 0.719821 5 6 0 -0.282289 1.202371 0.366106 6 1 0 -1.006546 1.737107 1.010038 7 6 0 -0.675717 0.104850 -0.288298 8 1 0 -0.055777 -0.466888 -0.987623 9 6 0 2.353184 -0.073490 -0.677315 10 6 0 -2.023707 -0.483119 -0.116785 11 8 0 2.307385 -0.367059 -1.849639 12 8 0 2.652765 -1.121061 0.157897 13 8 0 -2.321314 -1.651171 -0.046291 14 8 0 -2.972604 0.515001 -0.041418 15 6 0 -4.351069 0.083365 0.110885 16 1 0 -4.893606 1.034315 0.144451 17 1 0 -4.639376 -0.524534 -0.753640 18 1 0 -4.456504 -0.488550 1.038272 19 6 0 2.663363 -0.954299 1.593781 20 1 0 1.660909 -1.221231 1.956517 21 1 0 3.409948 -1.688586 1.924733 22 1 0 2.946164 0.052845 1.903971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7301124 0.4425292 0.4165990 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 408.4999321143 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.016005 -0.007378 -0.002724 Ang= 2.04 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) = -0.212199623399 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9946 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 0.001233833 -0.000259744 -0.002642495 2 1 -0.001928152 -0.000033835 0.001015889 3 6 -0.000274382 -0.002366594 0.002829988 4 1 0.000574822 -0.000394812 -0.000819898 5 6 0.002023447 0.002770585 0.003897428 6 1 -0.001015073 0.000055910 -0.001986157 7 6 -0.000021061 -0.000534088 -0.000583118 8 1 -0.001295982 -0.000198663 -0.001034030 9 6 -0.001215757 -0.005078460 -0.001196379 10 6 0.000611041 0.000059238 -0.001204036 11 8 0.000136884 -0.000123537 0.002825367 12 8 -0.000270700 0.006299765 -0.002780449 13 8 0.000378403 0.000025906 0.000048120 14 8 -0.000594173 -0.000130428 0.000988920 15 6 0.000349782 -0.000241187 0.000180404 16 1 0.000292510 0.000137663 -0.000229962 17 1 0.000206792 0.000103647 0.000275348 18 1 0.000168175 -0.000205842 0.000119899 19 6 0.002139954 0.000554604 0.001035209 20 1 -0.001361579 -0.000127363 -0.000079612 21 1 0.000334145 -0.000192843 -0.000408466 22 1 -0.000472930 -0.000119922 -0.000251970 ------------------------------------------------------------------- Cartesian Forces: Max 0.006299765 RMS 0.001557414 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 0.006857475 RMS 0.001161347 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -3.49D-04 DEPred=-2.13D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 5.4565D-01 1.4109D+00 Trust test= 1.64D+00 RLast= 4.70D-01 DXMaxT set to 5.46D-01 ITU= 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00187 0.00464 0.00610 0.00991 Eigenvalues --- 0.01295 0.01295 0.01548 0.01584 0.01818 Eigenvalues --- 0.02009 0.02439 0.03048 0.05399 0.06263 Eigenvalues --- 0.10079 0.10415 0.11034 0.11071 0.15512 Eigenvalues --- 0.15683 0.15979 0.15998 0.16017 0.16029 Eigenvalues --- 0.16201 0.16233 0.16407 0.17269 0.19436 Eigenvalues --- 0.21140 0.22241 0.23402 0.24424 0.25033 Eigenvalues --- 0.25517 0.25854 0.28543 0.29368 0.31692 Eigenvalues --- 0.36234 0.36469 0.37092 0.37220 0.37225 Eigenvalues --- 0.37230 0.37233 0.37240 0.37284 0.37422 Eigenvalues --- 0.39162 0.41102 0.41158 0.42631 0.47599 Eigenvalues --- 0.54237 0.77176 0.79776 0.91832 1.69067 RFO step: Lambda=-1.40978630D-03 EMin= 3.58234506D-06 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.21022395 RMS(Int)= 0.02603788 Iteration 2 RMS(Cart)= 0.05324187 RMS(Int)= 0.00104205 Iteration 3 RMS(Cart)= 0.00165057 RMS(Int)= 0.00021612 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00021612 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06495 0.00208 0.00000 0.01286 0.01286 2.07781 R2 2.52313 0.00279 0.00000 0.00894 0.00894 2.53207 R3 2.80323 0.00073 0.00000 -0.00686 -0.00686 2.79637 R4 2.08522 -0.00094 0.00000 0.00701 0.00701 2.09223 R5 2.76535 0.00115 0.00000 0.01197 0.01197 2.77732 R6 2.09166 -0.00216 0.00000 0.00193 0.00193 2.09359 R7 2.52657 0.00138 0.00000 0.00098 0.00098 2.52755 R8 2.07032 0.00144 0.00000 0.00844 0.00844 2.07876 R9 2.79794 0.00137 0.00000 -0.00997 -0.00997 2.78797 R10 2.28542 -0.00163 0.00000 -0.00312 -0.00312 2.28230 R11 2.59432 0.00686 0.00000 0.01107 0.01107 2.60539 R12 2.28171 0.00019 0.00000 -0.00471 -0.00471 2.27700 R13 2.60640 0.00142 0.00000 -0.01053 -0.01053 2.59588 R14 2.73174 0.00023 0.00000 -0.00950 -0.00950 2.72224 R15 2.74477 0.00103 0.00000 0.00399 0.00399 2.74876 R16 2.06990 -0.00021 0.00000 0.00036 0.00036 2.07027 R17 2.07015 -0.00017 0.00000 -0.00098 -0.00098 2.06917 R18 2.06858 -0.00016 0.00000 -0.00158 -0.00158 2.06700 R19 2.07676 -0.00133 0.00000 -0.00512 -0.00512 2.07164 R20 2.07534 0.00000 0.00000 0.00187 0.00187 2.07721 R21 2.06191 0.00006 0.00000 -0.00013 -0.00013 2.06178 A1 2.12563 -0.00093 0.00000 -0.00298 -0.00300 2.12263 A2 1.95861 0.00040 0.00000 -0.00390 -0.00392 1.95469 A3 2.19784 0.00053 0.00000 0.00640 0.00638 2.20422 A4 2.06825 0.00027 0.00000 0.01173 0.01173 2.07998 A5 2.23509 0.00000 0.00000 -0.02455 -0.02455 2.21054 A6 1.97983 -0.00027 0.00000 0.01283 0.01283 1.99266 A7 1.98628 0.00066 0.00000 0.01835 0.01818 2.00445 A8 2.21542 -0.00131 0.00000 -0.03052 -0.03069 2.18473 A9 2.08149 0.00065 0.00000 0.01204 0.01187 2.09335 A10 2.18255 -0.00053 0.00000 -0.01070 -0.01070 2.17185 A11 2.13790 -0.00061 0.00000 -0.00375 -0.00376 2.13414 A12 1.96263 0.00115 0.00000 0.01449 0.01449 1.97712 A13 2.21287 -0.00289 0.00000 0.00614 0.00539 2.21826 A14 2.07261 0.00079 0.00000 -0.01547 -0.01622 2.05639 A15 1.99629 0.00215 0.00000 0.01291 0.01216 2.00845 A16 2.23360 0.00093 0.00000 0.00867 0.00793 2.24153 A17 1.92337 -0.00110 0.00000 -0.02104 -0.02178 1.90159 A18 2.12622 0.00017 0.00000 0.01242 0.01167 2.13789 A19 2.11516 0.00012 0.00000 -0.01149 -0.01149 2.10367 A20 2.03041 0.00092 0.00000 0.00345 0.00345 2.03386 A21 1.78779 0.00038 0.00000 -0.00290 -0.00290 1.78488 A22 1.90914 0.00039 0.00000 0.00212 0.00212 1.91126 A23 1.91294 0.00023 0.00000 0.00182 0.00182 1.91476 A24 1.95583 -0.00035 0.00000 -0.00113 -0.00113 1.95471 A25 1.96051 -0.00033 0.00000 0.00036 0.00036 1.96087 A26 1.93191 -0.00023 0.00000 -0.00026 -0.00026 1.93165 A27 1.86831 0.00071 0.00000 0.02085 0.02087 1.88918 A28 1.79998 -0.00076 0.00000 -0.02627 -0.02645 1.77353 A29 1.97226 -0.00035 0.00000 -0.02178 -0.02193 1.95033 A30 1.93718 -0.00009 0.00000 0.00532 0.00536 1.94253 A31 1.94635 0.00021 0.00000 0.01509 0.01510 1.96145 A32 1.93402 0.00022 0.00000 0.00428 0.00388 1.93790 D1 -0.02286 0.00002 0.00000 -0.07696 -0.07696 -0.09982 D2 3.12286 0.00027 0.00000 -0.07938 -0.07938 3.04348 D3 -3.10989 0.00000 0.00000 -0.06483 -0.06483 3.10846 D4 0.03583 0.00026 0.00000 -0.06725 -0.06725 -0.03142 D5 -1.48446 -0.00055 0.00000 -0.02086 -0.02084 -1.50530 D6 1.59633 0.00060 0.00000 0.05554 0.05552 1.65186 D7 1.60704 -0.00057 0.00000 -0.03200 -0.03198 1.57505 D8 -1.59535 0.00058 0.00000 0.04440 0.04438 -1.55097 D9 2.86386 -0.00038 0.00000 -0.21425 -0.21424 2.64962 D10 -0.28212 -0.00097 0.00000 -0.24898 -0.24899 -0.53111 D11 -0.27378 -0.00014 0.00000 -0.21657 -0.21656 -0.49034 D12 2.86343 -0.00073 0.00000 -0.25130 -0.25131 2.61212 D13 -0.05243 0.00060 0.00000 0.02346 0.02346 -0.02897 D14 3.07226 0.00116 0.00000 0.02596 0.02594 3.09820 D15 3.08457 -0.00002 0.00000 -0.01295 -0.01292 3.07164 D16 -0.07393 0.00054 0.00000 -0.01045 -0.01044 -0.08437 D17 -2.43924 -0.00031 0.00000 0.11120 0.11117 -2.32807 D18 0.70312 -0.00043 0.00000 0.04002 0.04004 0.74315 D19 0.68738 0.00018 0.00000 0.11321 0.11320 0.80058 D20 -2.45345 0.00006 0.00000 0.04203 0.04206 -2.41138 D21 0.12161 -0.00076 0.00000 -0.18160 -0.18164 -0.06003 D22 -3.07343 0.00009 0.00000 -0.11452 -0.11448 3.09527 D23 3.12814 -0.00004 0.00000 0.02367 0.02368 -3.13137 D24 -0.01275 -0.00015 0.00000 -0.04237 -0.04238 -0.05513 D25 1.61395 -0.00038 0.00000 -0.20339 -0.20336 1.41058 D26 -2.62462 -0.00053 0.00000 -0.20084 -0.20121 -2.82583 D27 -0.53556 -0.00092 0.00000 -0.22317 -0.22282 -0.75838 D28 -3.14078 -0.00001 0.00000 0.00170 0.00170 -3.13909 D29 -1.06328 -0.00004 0.00000 -0.00018 -0.00018 -1.06346 D30 1.05780 0.00007 0.00000 0.00200 0.00200 1.05980 Item Value Threshold Converged? Maximum Force 0.006857 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.883209 0.001800 NO RMS Displacement 0.250141 0.001200 NO Predicted change in Energy=-1.030180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.148192 0.711288 -1.138101 2 1 0 -3.222017 0.554412 -0.961317 3 6 0 -1.261963 0.700826 -0.133186 4 1 0 -1.628448 0.625718 0.908854 5 6 0 0.200623 0.782451 -0.252304 6 1 0 0.713955 1.236591 0.618126 7 6 0 0.916643 0.321224 -1.283591 8 1 0 0.490004 -0.198582 -2.154135 9 6 0 -1.837393 0.844947 -2.578682 10 6 0 2.380752 0.485000 -1.362109 11 8 0 -1.616511 -0.047303 -3.362096 12 8 0 -1.769644 2.116585 -3.107077 13 8 0 3.043786 0.855901 -2.297356 14 8 0 2.925507 0.225837 -0.127982 15 6 0 4.370151 0.353143 -0.015711 16 1 0 4.545270 0.098410 1.035311 17 1 0 4.853630 -0.356008 -0.695628 18 1 0 4.669427 1.378666 -0.250570 19 6 0 -2.068373 3.265198 -2.290604 20 1 0 -1.180876 3.500678 -1.691690 21 1 0 -2.252254 4.036269 -3.052123 22 1 0 -2.954401 3.103921 -1.674709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099528 0.000000 3 C 1.339912 2.132850 0.000000 4 H 2.113642 2.458066 1.107159 0.000000 5 C 2.511301 3.502737 1.469697 2.172177 0.000000 6 H 3.398847 4.295566 2.180772 2.438143 1.107882 7 C 3.092981 4.157733 2.492760 3.372984 1.337522 8 H 2.969893 3.971009 2.821800 3.814343 2.159427 9 C 1.479775 2.148828 2.516414 3.500661 3.093453 10 C 4.540123 5.617515 3.850481 4.609855 2.464367 11 O 2.409212 2.950162 3.333356 4.323670 3.696116 12 O 2.448474 3.025568 3.332588 4.286062 3.716395 13 O 5.321787 6.413749 4.821530 5.671202 3.503028 14 O 5.196001 6.212444 4.214326 4.687583 2.783930 15 C 6.623958 7.653476 5.644058 6.075550 4.198243 16 H 7.064119 8.032759 5.954179 6.197487 4.582775 17 H 7.096507 8.131146 6.231671 6.749480 4.810728 18 H 6.907462 7.966143 5.971150 6.447823 4.508401 19 C 2.803050 3.232067 3.446846 4.170962 3.932816 20 H 3.003807 3.657893 3.205414 3.902377 3.371814 21 H 3.837943 4.175552 4.541590 5.264060 4.943978 22 H 2.581204 2.660929 3.318961 3.817649 4.167330 6 7 8 9 10 6 H 0.000000 7 C 2.120261 0.000000 8 H 3.129746 1.100030 0.000000 9 C 4.108813 3.088084 2.585724 0.000000 10 C 2.695261 1.475332 2.160907 4.404811 0.000000 11 O 4.787654 3.297403 2.432994 1.207741 4.501268 12 O 4.562871 3.710062 3.372551 1.378714 4.788817 13 O 3.751409 2.416265 2.766631 4.889292 1.204935 14 O 2.543474 2.319497 3.196421 5.392073 1.373679 15 C 3.814446 3.679029 4.464617 6.733818 2.405802 16 H 4.018516 4.312063 5.167781 7.372697 3.253031 17 H 4.625930 4.037847 4.603614 7.053934 2.695666 18 H 4.052230 4.033448 4.855806 6.931354 2.696700 19 C 4.507472 4.311772 4.308327 2.448255 5.327881 20 H 3.748563 3.830804 4.085366 2.875878 4.678476 21 H 5.487013 5.193378 5.124482 3.252812 6.077204 22 H 4.711778 4.783446 4.795862 2.677281 5.951498 11 12 13 14 15 11 O 0.000000 12 O 2.184238 0.000000 13 O 4.864958 5.041238 0.000000 14 O 5.582475 5.873192 2.262113 0.000000 15 C 6.870137 7.096715 2.686618 1.454582 0.000000 16 H 7.571392 7.817324 3.732950 1.998280 1.095537 17 H 7.004861 7.469710 2.703663 2.092469 1.094959 18 H 7.157374 7.082782 2.665582 2.094111 1.093811 19 C 3.510689 1.440548 5.651453 6.233256 7.423597 20 H 3.945657 2.065353 5.020901 5.480160 6.597711 21 H 4.144371 1.980182 6.223540 7.062521 8.163422 22 H 3.816731 2.104795 6.435800 6.726741 7.998007 16 17 18 19 20 16 H 0.000000 17 H 1.815966 0.000000 18 H 1.818780 1.800306 0.000000 19 C 8.051741 7.973155 7.288257 0.000000 20 H 7.197271 7.230590 6.387942 1.096266 0.000000 21 H 8.855517 8.679790 7.925984 1.099215 1.812591 22 H 8.521876 8.596223 7.945277 1.091047 1.817442 21 22 21 H 0.000000 22 H 1.805423 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 2.150165 1.180873 -0.445861 2 1 0 3.068968 1.732580 -0.691589 3 6 0 1.023936 1.814391 -0.091422 4 1 0 1.043434 2.912570 0.047952 5 6 0 -0.290132 1.200788 0.146746 6 1 0 -0.934446 1.744576 0.865465 7 6 0 -0.747732 0.099885 -0.459538 8 1 0 -0.197626 -0.460202 -1.230092 9 6 0 2.312131 -0.277765 -0.635274 10 6 0 -2.058580 -0.492693 -0.132224 11 8 0 2.156506 -0.901280 -1.657844 12 8 0 2.662146 -1.034318 0.462892 13 8 0 -2.326646 -1.648596 0.077287 14 8 0 -2.983919 0.514405 -0.003789 15 6 0 -4.340275 0.111409 0.333405 16 1 0 -4.865521 1.072020 0.372723 17 1 0 -4.734598 -0.539705 -0.453675 18 1 0 -4.342889 -0.403863 1.298242 19 6 0 2.932586 -0.404024 1.729688 20 1 0 1.974762 -0.193164 2.219494 21 1 0 3.485069 -1.194695 2.256826 22 1 0 3.545549 0.491009 1.613170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7566763 0.4375898 0.4148779 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 408.1338161394 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993368 0.114335 -0.012035 -0.001456 Ang= 13.20 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) = -0.212556149775 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9946 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 -0.001768241 -0.002642267 0.005461397 2 1 0.001283123 0.002152626 0.001404021 3 6 -0.001080385 -0.001296200 -0.001701726 4 1 0.002031360 -0.001257482 -0.003783060 5 6 -0.001779794 0.002657205 0.004057869 6 1 -0.002582734 -0.000394361 -0.003349987 7 6 -0.005530360 -0.003316059 -0.001413516 8 1 -0.000983100 0.000859385 -0.000174159 9 6 0.006673760 -0.001270243 -0.000202850 10 6 -0.001890566 0.006846601 -0.000713635 11 8 -0.001164165 -0.000220078 0.000815155 12 8 -0.002072150 -0.001650533 -0.005268743 13 8 0.003416208 -0.001893174 -0.003063105 14 8 0.005582526 -0.002410493 0.004433261 15 6 -0.000664769 -0.000901688 0.000987094 16 1 0.000514808 0.000210927 -0.000318031 17 1 -0.000043294 0.000083568 0.000132187 18 1 -0.000094160 0.000192263 0.000005994 19 6 0.001622006 0.001623931 0.001210345 20 1 -0.001255943 0.000605211 0.000365350 21 1 0.000110710 0.001402501 0.000685299 22 1 -0.000324838 0.000618359 0.000430841 ------------------------------------------------------------------- Cartesian Forces: Max 0.006846601 RMS 0.002443038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007341041 RMS 0.001994328 Search for a local minimum. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -3.57D-04 DEPred=-1.03D-03 R= 3.46D-01 Trust test= 3.46D-01 RLast= 6.80D-01 DXMaxT set to 5.46D-01 ITU= 0 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00309 0.00527 0.00647 0.01021 Eigenvalues --- 0.01295 0.01301 0.01547 0.01581 0.01992 Eigenvalues --- 0.02013 0.02431 0.02938 0.05481 0.06393 Eigenvalues --- 0.10149 0.10395 0.11044 0.11139 0.15307 Eigenvalues --- 0.15711 0.15958 0.15998 0.16018 0.16043 Eigenvalues --- 0.16173 0.16234 0.16400 0.17282 0.19393 Eigenvalues --- 0.20894 0.22253 0.23180 0.23949 0.25016 Eigenvalues --- 0.25529 0.25849 0.28504 0.29041 0.31555 Eigenvalues --- 0.36141 0.36493 0.36885 0.37225 0.37228 Eigenvalues --- 0.37230 0.37236 0.37251 0.37266 0.37420 Eigenvalues --- 0.39058 0.41013 0.41141 0.42703 0.48167 Eigenvalues --- 0.54301 0.77886 0.80592 0.91735 1.68782 RFO step: Lambda=-5.48259083D-04 EMin= 5.30894412D-06 Quartic linear search produced a step of -0.32998. Iteration 1 RMS(Cart)= 0.10875635 RMS(Int)= 0.01519195 Iteration 2 RMS(Cart)= 0.04565886 RMS(Int)= 0.00096243 Iteration 3 RMS(Cart)= 0.00160299 RMS(Int)= 0.00004286 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00004286 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07781 -0.00133 -0.00424 -0.00471 -0.00895 2.06885 R2 2.53207 -0.00572 -0.00295 -0.00295 -0.00590 2.52617 R3 2.79637 0.00277 0.00226 0.00132 0.00358 2.79995 R4 2.09223 -0.00415 -0.00231 -0.00059 -0.00290 2.08933 R5 2.77732 -0.00398 -0.00395 -0.00235 -0.00630 2.77103 R6 2.09359 -0.00399 -0.00064 0.00108 0.00044 2.09403 R7 2.52755 0.00037 -0.00032 -0.00187 -0.00220 2.52535 R8 2.07876 0.00011 -0.00278 -0.00236 -0.00515 2.07361 R9 2.78797 0.00693 0.00329 0.00216 0.00545 2.79343 R10 2.28230 -0.00058 0.00103 0.00133 0.00236 2.28466 R11 2.60539 0.00329 -0.00365 -0.00436 -0.00802 2.59738 R12 2.27700 0.00367 0.00156 0.00094 0.00250 2.27950 R13 2.59588 0.00734 0.00347 -0.00129 0.00219 2.59806 R14 2.72224 0.00488 0.00313 0.00132 0.00446 2.72670 R15 2.74876 -0.00026 -0.00132 -0.00027 -0.00159 2.74717 R16 2.07027 -0.00027 -0.00012 0.00030 0.00018 2.07045 R17 2.06917 -0.00016 0.00032 0.00019 0.00052 2.06969 R18 2.06700 0.00015 0.00052 -0.00021 0.00031 2.06732 R19 2.07164 -0.00069 0.00169 0.00048 0.00217 2.07381 R20 2.07721 0.00049 -0.00062 0.00092 0.00030 2.07751 R21 2.06178 0.00042 0.00004 0.00041 0.00045 2.06223 A1 2.12263 -0.00038 0.00099 0.00682 0.00780 2.13043 A2 1.95469 0.00256 0.00129 0.00332 0.00461 1.95929 A3 2.20422 -0.00216 -0.00211 -0.00981 -0.01192 2.19230 A4 2.07998 0.00025 -0.00387 0.00446 0.00059 2.08057 A5 2.21054 0.00078 0.00810 -0.00808 0.00002 2.21056 A6 1.99266 -0.00104 -0.00423 0.00363 -0.00061 1.99205 A7 2.00445 -0.00061 -0.00600 0.00256 -0.00345 2.00100 A8 2.18473 -0.00032 0.01013 -0.00304 0.00708 2.19180 A9 2.09335 0.00093 -0.00392 0.00084 -0.00309 2.09026 A10 2.17185 -0.00114 0.00353 0.00280 0.00623 2.17808 A11 2.13414 0.00038 0.00124 -0.00674 -0.00561 2.12853 A12 1.97712 0.00076 -0.00478 0.00363 -0.00125 1.97587 A13 2.21826 -0.00204 -0.00178 0.01044 0.00867 2.22693 A14 2.05639 0.00207 0.00535 -0.00756 -0.00219 2.05420 A15 2.00845 -0.00001 -0.00401 -0.00267 -0.00666 2.00178 A16 2.24153 0.00038 -0.00262 0.00104 -0.00149 2.24003 A17 1.90159 0.00240 0.00719 -0.00472 0.00255 1.90414 A18 2.13789 -0.00255 -0.00385 0.00429 0.00052 2.13841 A19 2.10367 -0.00012 0.00379 -0.00716 -0.00337 2.10030 A20 2.03386 0.00123 -0.00114 0.00057 -0.00057 2.03329 A21 1.78488 0.00096 0.00096 -0.00024 0.00071 1.78560 A22 1.91126 -0.00003 -0.00070 -0.00150 -0.00220 1.90906 A23 1.91476 -0.00038 -0.00060 -0.00009 -0.00069 1.91407 A24 1.95471 -0.00023 0.00037 -0.00028 0.00009 1.95480 A25 1.96087 -0.00028 -0.00012 0.00135 0.00122 1.96210 A26 1.93165 0.00001 0.00009 0.00060 0.00069 1.93234 A27 1.88918 0.00140 -0.00689 0.01777 0.01087 1.90005 A28 1.77353 0.00197 0.00873 -0.00877 0.00001 1.77354 A29 1.95033 0.00042 0.00724 -0.00803 -0.00076 1.94958 A30 1.94253 -0.00124 -0.00177 -0.00046 -0.00225 1.94028 A31 1.96145 -0.00126 -0.00498 0.00158 -0.00342 1.95803 A32 1.93790 -0.00092 -0.00128 -0.00262 -0.00377 1.93413 D1 -0.09982 0.00138 0.02539 -0.00149 0.02391 -0.07591 D2 3.04348 0.00168 0.02619 -0.00524 0.02096 3.06444 D3 3.10846 0.00090 0.02139 -0.00830 0.01308 3.12155 D4 -0.03142 0.00121 0.02219 -0.01205 0.01014 -0.02128 D5 -1.50530 0.00063 0.00688 -0.06027 -0.05334 -1.55864 D6 1.65186 -0.00126 -0.01832 -0.07741 -0.09578 1.55608 D7 1.57505 0.00099 0.01055 -0.05385 -0.04325 1.53180 D8 -1.55097 -0.00090 -0.01464 -0.07099 -0.08569 -1.63666 D9 2.64962 -0.00056 0.07070 -0.10884 -0.03815 2.61147 D10 -0.53111 -0.00060 0.08216 -0.09806 -0.01589 -0.54699 D11 -0.49034 -0.00028 0.07146 -0.11242 -0.04097 -0.53131 D12 2.61212 -0.00032 0.08293 -0.10164 -0.01871 2.59341 D13 -0.02897 0.00074 -0.00774 -0.00648 -0.01419 -0.04316 D14 3.09820 0.00089 -0.00856 -0.03425 -0.04283 3.05538 D15 3.07164 0.00067 0.00426 0.00484 0.00913 3.08077 D16 -0.08437 0.00081 0.00345 -0.02292 -0.01951 -0.10388 D17 -2.32807 -0.00208 -0.03668 0.29077 0.25407 -2.07400 D18 0.74315 0.00160 -0.01321 0.30079 0.28753 1.03068 D19 0.80058 -0.00196 -0.03735 0.26585 0.22854 1.02912 D20 -2.41138 0.00172 -0.01388 0.27586 0.26200 -2.14938 D21 -0.06003 0.00147 0.05994 0.05002 0.10984 0.04981 D22 3.09527 -0.00017 0.03778 0.03480 0.07270 -3.11522 D23 -3.13137 -0.00185 -0.00781 -0.00143 -0.00927 -3.14064 D24 -0.05513 0.00169 0.01398 0.00774 0.02175 -0.03337 D25 1.41058 -0.00073 0.06711 -0.23075 -0.16365 1.24693 D26 -2.82583 -0.00062 0.06640 -0.22832 -0.16179 -2.98763 D27 -0.75838 -0.00040 0.07353 -0.23994 -0.16653 -0.92491 D28 -3.13909 -0.00010 -0.00056 0.00087 0.00031 -3.13877 D29 -1.06346 0.00013 0.00006 -0.00025 -0.00019 -1.06364 D30 1.05980 -0.00012 -0.00066 -0.00051 -0.00117 1.05863 Item Value Threshold Converged? Maximum Force 0.007341 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.611681 0.001800 NO RMS Displacement 0.149581 0.001200 NO Predicted change in Energy=-4.923340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.150802 0.726915 -1.122150 2 1 0 -3.223984 0.581668 -0.961679 3 6 0 -1.278906 0.753003 -0.109173 4 1 0 -1.655847 0.697055 0.928706 5 6 0 0.180606 0.849666 -0.212636 6 1 0 0.670847 1.366631 0.636087 7 6 0 0.923575 0.359987 -1.209666 8 1 0 0.531601 -0.212058 -2.060080 9 6 0 -1.805484 0.817124 -2.560193 10 6 0 2.380791 0.595555 -1.288120 11 8 0 -1.520778 -0.088702 -3.308579 12 8 0 -1.831426 2.059914 -3.146686 13 8 0 3.001770 1.162035 -2.153302 14 8 0 2.978990 0.095069 -0.155933 15 6 0 4.422294 0.243446 -0.065278 16 1 0 4.645098 -0.225278 0.899642 17 1 0 4.895280 -0.287494 -0.898296 18 1 0 4.685184 1.305201 -0.083971 19 6 0 -2.125255 3.231979 -2.358074 20 1 0 -1.270593 3.441973 -1.702501 21 1 0 -2.227671 4.002156 -3.135865 22 1 0 -3.055618 3.119325 -1.798935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094791 0.000000 3 C 1.336790 2.130599 0.000000 4 H 2.109948 2.458846 1.105625 0.000000 5 C 2.505544 3.496302 1.466364 2.167605 0.000000 6 H 3.385608 4.282375 2.175658 2.438742 1.108115 7 C 3.097433 4.160875 2.493285 3.367442 1.336360 8 H 2.992770 3.992607 2.831134 3.813693 2.159515 9 C 1.481672 2.150077 2.507767 3.494169 3.075164 10 C 4.536534 5.614291 3.848128 4.606415 2.462124 11 O 2.417154 2.976281 3.317102 4.311640 3.655148 12 O 2.444921 2.983067 3.352579 4.300817 3.757875 13 O 5.272723 6.365282 4.761298 5.604318 3.438419 14 O 5.258096 6.273985 4.308682 4.797972 2.898893 15 C 6.675052 7.706069 5.724095 6.175562 4.287323 16 H 7.153921 8.126385 6.088396 6.368159 4.724866 17 H 7.122248 8.165900 6.310778 6.872011 4.898103 18 H 6.938512 7.990545 5.989652 6.450118 4.529381 19 C 2.793476 3.190811 3.452418 4.177212 3.949091 20 H 2.912579 3.542019 3.125592 3.821811 3.323512 21 H 3.845538 4.173663 4.540707 5.269859 4.927805 22 H 2.645819 2.677508 3.407563 3.907272 4.259207 6 7 8 9 10 6 H 0.000000 7 C 2.117548 0.000000 8 H 3.127454 1.097307 0.000000 9 C 4.080488 3.079067 2.602171 0.000000 10 C 2.687199 1.478218 2.160478 4.380886 0.000000 11 O 4.741477 3.252939 2.405457 1.208991 4.446650 12 O 4.588179 3.772509 3.453472 1.374473 4.831293 13 O 3.640846 2.419220 2.828172 4.836756 1.206257 14 O 2.751670 2.324923 3.116057 5.403056 1.374836 15 C 3.978293 3.682967 4.395931 6.733419 2.405630 16 H 4.289325 4.317575 5.067641 7.393718 3.253791 17 H 4.789186 4.036165 4.516318 6.991589 2.693398 18 H 4.078867 4.038604 4.843484 6.964098 2.695144 19 C 4.501412 4.343103 4.359940 2.444306 5.329164 20 H 3.680384 3.815219 4.089952 2.812752 4.648270 21 H 5.438292 5.187098 5.150776 3.264058 6.021380 22 H 4.784121 4.878028 4.902495 2.728091 6.015388 11 12 13 14 15 11 O 0.000000 12 O 2.176985 0.000000 13 O 4.832437 5.015255 0.000000 14 O 5.497349 5.995441 2.264601 0.000000 15 C 6.778601 7.204418 2.687292 1.453741 0.000000 16 H 7.466311 7.971213 3.734385 1.998194 1.095634 17 H 6.856733 7.470887 2.694728 2.090365 1.095231 18 H 7.131271 7.239891 2.671425 2.093011 1.093976 19 C 3.506534 1.442908 5.532901 6.383020 7.553718 20 H 3.886868 2.076124 4.863582 5.626064 6.732016 21 H 4.155075 1.982279 6.031482 7.159234 8.232766 22 H 3.863444 2.106521 6.375619 6.947091 8.197282 16 17 18 19 20 16 H 0.000000 17 H 1.816327 0.000000 18 H 1.819743 1.801095 0.000000 19 C 8.270612 7.987839 7.434118 0.000000 20 H 7.430699 7.250770 6.531211 1.097415 0.000000 21 H 9.021722 8.610705 8.023415 1.099373 1.812273 22 H 8.818714 8.696802 8.133399 1.091285 1.816512 21 22 21 H 0.000000 22 H 1.803405 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 2.154491 1.227908 -0.305403 2 1 0 3.078878 1.787552 -0.481120 3 6 0 1.045382 1.815880 0.154132 4 1 0 1.077634 2.885201 0.433271 5 6 0 -0.266283 1.187081 0.339526 6 1 0 -0.871030 1.613971 1.164126 7 6 0 -0.762763 0.191248 -0.400529 8 1 0 -0.260373 -0.254719 -1.268170 9 6 0 2.277505 -0.195961 -0.696317 10 6 0 -2.051573 -0.456449 -0.077131 11 8 0 2.050528 -0.686115 -1.777932 12 8 0 2.727624 -1.082416 0.252770 13 8 0 -2.259402 -1.611372 0.202180 14 8 0 -3.047347 0.491399 -0.090929 15 6 0 -4.391049 0.024955 0.209501 16 1 0 -4.980419 0.945354 0.132536 17 1 0 -4.692648 -0.718908 -0.535641 18 1 0 -4.415723 -0.403363 1.215840 19 6 0 3.005107 -0.633686 1.595762 20 1 0 2.055456 -0.412450 2.099287 21 1 0 3.487643 -1.520789 2.030305 22 1 0 3.684451 0.220324 1.603616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7867000 0.4340357 0.4118403 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 407.8498489188 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998673 -0.051271 -0.004680 -0.000962 Ang= -5.90 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) = -0.212936884781 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9946 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 -0.000081731 -0.002134247 0.000813181 2 1 -0.000618559 0.001524858 0.001390751 3 6 -0.000700773 -0.003015009 0.001869508 4 1 0.001683555 -0.000846640 -0.002632069 5 6 0.001108189 0.004501946 0.004198267 6 1 -0.002759148 -0.001109939 -0.003075006 7 6 -0.003266238 -0.000605984 -0.001524212 8 1 -0.001743040 -0.000335694 -0.000876770 9 6 0.002698581 -0.004006800 -0.001205258 10 6 0.000160681 0.003455884 -0.000141009 11 8 -0.000605377 -0.000638448 0.002720196 12 8 -0.001455304 0.003493997 -0.004271723 13 8 0.001641457 -0.001123335 -0.001010270 14 8 0.002857055 -0.001258088 0.002227308 15 6 -0.000177435 -0.001029874 0.000288613 16 1 0.000432263 0.000331293 -0.000275790 17 1 0.000216758 0.000110779 0.000259953 18 1 0.000061487 -0.000009706 0.000155174 19 6 0.002154193 0.001836723 0.001016282 20 1 -0.001595558 0.000403413 -0.000416474 21 1 0.000222463 0.000948087 0.000446197 22 1 -0.000233519 -0.000493216 0.000043150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004501946 RMS 0.001827433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006971209 RMS 0.001598709 Search for a local minimum. Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -3.81D-04 DEPred=-4.92D-04 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 9.1767D-01 1.8890D+00 Trust test= 7.73D-01 RLast= 6.30D-01 DXMaxT set to 9.18D-01 ITU= 1 0 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00228 0.00490 0.00535 0.01095 Eigenvalues --- 0.01295 0.01305 0.01498 0.01582 0.01624 Eigenvalues --- 0.02075 0.02442 0.03194 0.05224 0.06322 Eigenvalues --- 0.10095 0.10415 0.11045 0.11118 0.15473 Eigenvalues --- 0.15760 0.15971 0.15999 0.16018 0.16077 Eigenvalues --- 0.16169 0.16222 0.16770 0.17277 0.19718 Eigenvalues --- 0.21169 0.22195 0.23138 0.24700 0.25033 Eigenvalues --- 0.25455 0.25832 0.28423 0.28634 0.31555 Eigenvalues --- 0.36159 0.36497 0.37040 0.37225 0.37227 Eigenvalues --- 0.37230 0.37238 0.37260 0.37338 0.37541 Eigenvalues --- 0.38841 0.40930 0.41141 0.42725 0.48185 Eigenvalues --- 0.54572 0.76781 0.79819 0.91801 1.30105 RFO step: Lambda=-1.17299290D-03 EMin= 1.66419605D-05 Quartic linear search produced a step of -0.00824. Iteration 1 RMS(Cart)= 0.19380910 RMS(Int)= 0.01704253 Iteration 2 RMS(Cart)= 0.05103184 RMS(Int)= 0.00076122 Iteration 3 RMS(Cart)= 0.00122131 RMS(Int)= 0.00010313 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00010313 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06885 0.00061 0.00007 -0.00261 -0.00254 2.06632 R2 2.52617 -0.00074 0.00005 -0.00196 -0.00191 2.52425 R3 2.79995 0.00199 -0.00003 0.00677 0.00674 2.80670 R4 2.08933 -0.00300 0.00002 -0.01200 -0.01198 2.07735 R5 2.77103 -0.00128 0.00005 -0.00220 -0.00215 2.76888 R6 2.09403 -0.00409 0.00000 -0.01308 -0.01309 2.08095 R7 2.52535 0.00094 0.00002 0.00327 0.00329 2.52865 R8 2.07361 0.00148 0.00004 -0.00201 -0.00197 2.07164 R9 2.79343 0.00511 -0.00004 0.01265 0.01260 2.80603 R10 2.28466 -0.00135 -0.00002 -0.00508 -0.00510 2.27956 R11 2.59738 0.00697 0.00007 0.01448 0.01454 2.61192 R12 2.27950 0.00104 -0.00002 0.00290 0.00288 2.28237 R13 2.59806 0.00434 -0.00002 0.01483 0.01481 2.61287 R14 2.72670 0.00267 -0.00004 0.00632 0.00628 2.73299 R15 2.74717 0.00049 0.00001 -0.00211 -0.00210 2.74508 R16 2.07045 -0.00030 0.00000 -0.00192 -0.00192 2.06852 R17 2.06969 -0.00016 0.00000 -0.00029 -0.00030 2.06939 R18 2.06732 0.00000 0.00000 0.00030 0.00030 2.06761 R19 2.07381 -0.00141 -0.00002 -0.00327 -0.00329 2.07053 R20 2.07751 0.00033 0.00000 0.00000 0.00000 2.07751 R21 2.06223 0.00027 0.00000 0.00033 0.00033 2.06256 A1 2.13043 -0.00097 -0.00006 -0.00264 -0.00273 2.12770 A2 1.95929 0.00151 -0.00004 0.01340 0.01333 1.97263 A3 2.19230 -0.00052 0.00010 -0.01141 -0.01134 2.18096 A4 2.08057 0.00033 0.00000 0.00236 0.00235 2.08292 A5 2.21056 0.00066 0.00000 0.00316 0.00315 2.21371 A6 1.99205 -0.00099 0.00001 -0.00551 -0.00551 1.98655 A7 2.00100 -0.00035 0.00003 -0.00075 -0.00082 2.00018 A8 2.19180 -0.00141 -0.00006 -0.00396 -0.00412 2.18768 A9 2.09026 0.00174 0.00003 0.00510 0.00502 2.09528 A10 2.17808 -0.00166 -0.00005 -0.00445 -0.00451 2.17357 A11 2.12853 0.00072 0.00005 0.00072 0.00077 2.12930 A12 1.97587 0.00097 0.00001 0.00361 0.00362 1.97949 A13 2.22693 -0.00387 -0.00007 -0.01630 -0.01659 2.21034 A14 2.05420 0.00196 0.00002 0.01750 0.01729 2.07149 A15 2.00178 0.00189 0.00005 -0.00208 -0.00226 1.99952 A16 2.24003 0.00069 0.00001 0.00085 0.00043 2.24047 A17 1.90414 0.00111 -0.00002 0.01276 0.01231 1.91645 A18 2.13841 -0.00174 0.00000 -0.01184 -0.01227 2.12614 A19 2.10030 -0.00003 0.00003 -0.00680 -0.00677 2.09353 A20 2.03329 0.00122 0.00000 -0.00101 -0.00101 2.03228 A21 1.78560 0.00072 -0.00001 0.00596 0.00595 1.79154 A22 1.90906 0.00043 0.00002 0.00123 0.00125 1.91031 A23 1.91407 -0.00011 0.00001 -0.00044 -0.00044 1.91364 A24 1.95480 -0.00034 0.00000 -0.00195 -0.00196 1.95284 A25 1.96210 -0.00045 -0.00001 -0.00360 -0.00361 1.95849 A26 1.93234 -0.00016 -0.00001 -0.00061 -0.00062 1.93173 A27 1.90005 0.00136 -0.00009 -0.00077 -0.00092 1.89913 A28 1.77354 0.00150 0.00000 0.02559 0.02554 1.79908 A29 1.94958 -0.00125 0.00001 -0.00552 -0.00557 1.94401 A30 1.94028 -0.00084 0.00002 -0.00512 -0.00517 1.93511 A31 1.95803 -0.00048 0.00003 -0.01096 -0.01099 1.94704 A32 1.93413 -0.00011 0.00003 -0.00001 -0.00002 1.93411 D1 -0.07591 0.00098 -0.00020 0.08386 0.08368 0.00777 D2 3.06444 0.00141 -0.00017 0.08898 0.08884 -3.12991 D3 3.12155 0.00069 -0.00011 0.09885 0.09871 -3.06292 D4 -0.02128 0.00112 -0.00008 0.10397 0.10387 0.08258 D5 -1.55864 -0.00012 0.00044 0.03007 0.03046 -1.52817 D6 1.55608 -0.00045 0.00079 -0.01231 -0.01142 1.54466 D7 1.53180 0.00009 0.00036 0.01597 0.01623 1.54803 D8 -1.63666 -0.00025 0.00071 -0.02640 -0.02565 -1.66232 D9 2.61147 -0.00016 0.00031 0.23143 0.23177 2.84324 D10 -0.54699 -0.00088 0.00013 0.25855 0.25867 -0.28833 D11 -0.53131 0.00025 0.00034 0.23633 0.23668 -0.29462 D12 2.59341 -0.00047 0.00015 0.26345 0.26358 2.85700 D13 -0.04316 0.00094 0.00012 0.05192 0.05201 0.00886 D14 3.05538 0.00203 0.00035 0.04829 0.04862 3.10400 D15 3.08077 0.00017 -0.00008 0.08027 0.08021 -3.12221 D16 -0.10388 0.00126 0.00016 0.07663 0.07682 -0.02706 D17 -2.07400 -0.00165 -0.00209 -0.16040 -0.16255 -2.23656 D18 1.03068 0.00030 -0.00237 -0.10621 -0.10851 0.92218 D19 1.02912 -0.00074 -0.00188 -0.16383 -0.16578 0.86334 D20 -2.14938 0.00121 -0.00216 -0.10963 -0.11173 -2.26111 D21 0.04981 0.00029 -0.00090 0.06054 0.05978 0.10959 D22 -3.11522 -0.00009 -0.00060 0.02332 0.02257 -3.09265 D23 -3.14064 -0.00121 0.00008 -0.02414 -0.02392 3.11863 D24 -0.03337 0.00066 -0.00018 0.02655 0.02622 -0.00715 D25 1.24693 -0.00058 0.00135 0.06352 0.06485 1.31179 D26 -2.98763 -0.00024 0.00133 0.06997 0.07132 -2.91630 D27 -0.92491 -0.00008 0.00137 0.08187 0.08323 -0.84168 D28 -3.13877 -0.00014 0.00000 0.00005 0.00004 -3.13873 D29 -1.06364 0.00004 0.00000 0.00146 0.00147 -1.06217 D30 1.05863 0.00004 0.00001 0.00122 0.00123 1.05985 Item Value Threshold Converged? Maximum Force 0.006971 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 1.089576 0.001800 NO RMS Displacement 0.235016 0.001200 NO Predicted change in Energy=-8.211832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184907 0.697506 -1.048160 2 1 0 -3.262909 0.612450 -0.885968 3 6 0 -1.318326 0.728522 -0.032101 4 1 0 -1.694085 0.659655 0.998671 5 6 0 0.138719 0.853078 -0.123728 6 1 0 0.633136 1.151938 0.813744 7 6 0 0.865397 0.646108 -1.228091 8 1 0 0.449041 0.364521 -2.202335 9 6 0 -1.811014 0.685506 -2.485516 10 6 0 2.337523 0.839231 -1.249027 11 8 0 -1.589182 -0.287170 -3.163628 12 8 0 -1.775262 1.884714 -3.171818 13 8 0 2.996815 1.494329 -2.020331 14 8 0 2.919448 0.116466 -0.223962 15 6 0 4.367625 0.179357 -0.129259 16 1 0 4.579303 -0.459217 0.734222 17 1 0 4.810789 -0.217265 -1.048761 18 1 0 4.680843 1.214707 0.035274 19 6 0 -1.964583 3.129622 -2.460515 20 1 0 -1.050498 3.359999 -1.902054 21 1 0 -2.123075 3.856844 -3.269615 22 1 0 -2.835125 3.084273 -1.803721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093448 0.000000 3 C 1.335777 2.126962 0.000000 4 H 2.105196 2.452611 1.099285 0.000000 5 C 2.505597 3.494280 1.465227 2.157861 0.000000 6 H 3.408014 4.284768 2.168625 2.385896 1.101190 7 C 3.056039 4.142595 2.491151 3.392581 1.338101 8 H 2.894941 3.946247 2.822411 3.863487 2.157683 9 C 1.485239 2.161456 2.502767 3.486244 3.067178 10 C 4.529107 5.616768 3.854659 4.619335 2.470066 11 O 2.408253 2.966212 3.303250 4.269919 3.677880 12 O 2.467225 3.009462 3.376892 4.347452 3.744122 13 O 5.332006 6.422510 4.812480 5.640532 3.489558 14 O 5.203014 6.237451 4.286042 4.803601 2.878384 15 C 6.636906 7.680184 5.713235 6.184435 4.282239 16 H 7.090094 8.079219 6.064652 6.377869 4.709244 17 H 7.055251 8.117852 6.284437 6.875635 4.881552 18 H 6.969924 8.019638 6.019214 6.471161 4.559270 19 C 2.821078 3.240526 3.475647 4.259092 3.881637 20 H 3.017431 3.670998 3.239310 4.015005 3.295654 21 H 3.862655 4.184148 4.573349 5.350169 4.902543 22 H 2.586564 2.671176 3.314948 3.877388 4.079750 6 7 8 9 10 6 H 0.000000 7 C 2.116342 0.000000 8 H 3.122604 1.096264 0.000000 9 C 4.132378 2.957338 2.300232 0.000000 10 C 2.694021 1.484887 2.168066 4.331616 0.000000 11 O 4.777993 3.262249 2.345877 1.206293 4.511484 12 O 4.714027 3.505039 2.863286 1.382168 4.658880 13 O 3.706237 2.426945 2.792981 4.897531 1.207779 14 O 2.715927 2.346896 3.174650 5.274059 1.382672 15 C 3.972603 3.700119 4.437029 6.632021 2.410524 16 H 4.263142 4.343445 5.134294 7.246603 3.262640 17 H 4.774560 4.042732 4.549071 6.835753 2.696911 18 H 4.122364 4.059189 4.861878 6.984170 2.698436 19 C 4.623867 3.961754 3.679405 2.449064 5.022122 20 H 3.884034 3.389703 3.363284 2.841079 4.273103 21 H 5.620235 4.838141 4.466675 3.281704 5.752017 22 H 4.755405 4.468765 4.282720 2.695874 5.666056 11 12 13 14 15 11 O 0.000000 12 O 2.179857 0.000000 13 O 5.050964 4.924534 0.000000 14 O 5.397435 5.818665 2.265267 0.000000 15 C 6.701387 7.064026 2.680378 1.452632 0.000000 16 H 7.298838 7.818674 3.729367 2.001161 1.094616 17 H 6.740710 7.231995 2.676566 2.090176 1.095074 18 H 7.197348 7.239864 2.672013 2.091852 1.094133 19 C 3.508528 1.446233 5.242462 6.159142 7.364487 20 H 3.896613 2.077029 4.458189 5.394161 6.528042 21 H 4.179609 2.004953 5.775418 6.978071 8.094129 22 H 3.842961 2.105693 6.048666 6.664730 7.944933 16 17 18 19 20 16 H 0.000000 17 H 1.814154 0.000000 18 H 1.816827 1.800711 0.000000 19 C 8.118408 7.687676 7.352383 0.000000 20 H 7.295959 6.919509 6.419017 1.095675 0.000000 21 H 8.920817 8.343202 8.012270 1.099370 1.807623 22 H 8.600652 8.362423 7.960336 1.091457 1.808477 21 22 21 H 0.000000 22 H 1.803532 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 2.183821 1.278896 -0.022482 2 1 0 3.137065 1.814503 -0.013498 3 6 0 1.072789 1.806113 0.499007 4 1 0 1.110891 2.810174 0.944918 5 6 0 -0.251770 1.182422 0.557697 6 1 0 -0.945764 1.646837 1.275548 7 6 0 -0.643246 0.127168 -0.165976 8 1 0 -0.009083 -0.401698 -0.887040 9 6 0 2.254478 -0.020733 -0.737958 10 6 0 -1.991771 -0.475287 -0.012942 11 8 0 2.088251 -0.202439 -1.918845 12 8 0 2.617994 -1.149819 -0.028444 13 8 0 -2.278428 -1.632854 0.178358 14 8 0 -2.959667 0.503469 -0.143312 15 6 0 -4.340919 0.064117 -0.047135 16 1 0 -4.898840 0.996180 -0.181920 17 1 0 -4.550825 -0.656329 -0.844684 18 1 0 -4.516563 -0.384758 0.935101 19 6 0 2.787943 -1.077603 1.405953 20 1 0 1.799693 -1.033900 1.877074 21 1 0 3.294096 -2.023929 1.644474 22 1 0 3.406183 -0.224485 1.690991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7269288 0.4505084 0.4236245 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 409.4691876755 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995660 -0.092598 0.007408 0.005588 Ang= -10.68 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) = -0.212052933832 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9946 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 0.001158857 -0.000651887 -0.002488534 2 1 -0.000908859 -0.000336726 0.000094735 3 6 0.000790065 -0.000590114 0.001638237 4 1 -0.000251982 0.000439666 0.000240725 5 6 0.001185070 0.001675434 0.000277858 6 1 -0.000575039 -0.001457057 -0.000308495 7 6 0.003809012 0.002806643 0.002469171 8 1 0.002923635 -0.002214386 -0.000484896 9 6 -0.007134550 0.002547467 -0.000608279 10 6 0.000836086 -0.001994594 -0.001146778 11 8 0.000830653 -0.002617018 -0.000271650 12 8 -0.000017154 0.002263596 -0.000365227 13 8 -0.000993433 -0.000449352 0.001353209 14 8 -0.002345292 0.001671054 -0.000911131 15 6 0.000110739 0.000133058 -0.000566594 16 1 -0.000127006 -0.000087300 0.000140707 17 1 0.000167282 -0.000005384 0.000009083 18 1 0.000125813 0.000008078 0.000064627 19 6 0.000949721 -0.000091418 0.001640176 20 1 -0.000217474 0.000010553 -0.000322662 21 1 0.000484332 -0.001279264 -0.000352868 22 1 -0.000800478 0.000218951 -0.000101413 ------------------------------------------------------------------- Cartesian Forces: Max 0.007134550 RMS 0.001544996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013113412 RMS 0.002911837 Search for a local minimum. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 20 DE= 8.84D-04 DEPred=-8.21D-04 R=-1.08D+00 Trust test=-1.08D+00 RLast= 6.36D-01 DXMaxT set to 4.59D-01 ITU= -1 1 0 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77819. Iteration 1 RMS(Cart)= 0.18228263 RMS(Int)= 0.00998541 Iteration 2 RMS(Cart)= 0.01575390 RMS(Int)= 0.00008373 Iteration 3 RMS(Cart)= 0.00017477 RMS(Int)= 0.00001782 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06632 0.00094 0.00197 0.00000 0.00197 2.06829 R2 2.52425 0.00578 0.00149 0.00000 0.00149 2.52574 R3 2.80670 -0.00113 -0.00525 0.00000 -0.00525 2.80145 R4 2.07735 0.00028 0.00932 0.00000 0.00932 2.08667 R5 2.76888 0.00504 0.00167 0.00000 0.00167 2.77055 R6 2.08095 -0.00092 0.01018 0.00000 0.01018 2.09113 R7 2.52865 0.00170 -0.00256 0.00000 -0.00256 2.52608 R8 2.07164 -0.00011 0.00153 0.00000 0.00153 2.07317 R9 2.80603 -0.00229 -0.00981 0.00000 -0.00981 2.79622 R10 2.27956 0.00242 0.00397 0.00000 0.00397 2.28353 R11 2.61192 0.00074 -0.01132 0.00000 -0.01132 2.60060 R12 2.28237 -0.00165 -0.00224 0.00000 -0.00224 2.28013 R13 2.61287 -0.00271 -0.01152 0.00000 -0.01152 2.60135 R14 2.73299 -0.00061 -0.00489 0.00000 -0.00489 2.72809 R15 2.74508 0.00026 0.00163 0.00000 0.00163 2.74671 R16 2.06852 0.00014 0.00150 0.00000 0.00150 2.07002 R17 2.06939 0.00006 0.00023 0.00000 0.00023 2.06962 R18 2.06761 0.00005 -0.00023 0.00000 -0.00023 2.06738 R19 2.07053 -0.00034 0.00256 0.00000 0.00256 2.07308 R20 2.07751 -0.00066 0.00000 0.00000 0.00000 2.07751 R21 2.06256 0.00057 -0.00025 0.00000 -0.00025 2.06230 A1 2.12770 -0.00457 0.00212 0.00000 0.00213 2.12983 A2 1.97263 -0.00466 -0.01038 0.00000 -0.01037 1.96226 A3 2.18096 0.00929 0.00883 0.00000 0.00883 2.18979 A4 2.08292 -0.00669 -0.00183 0.00000 -0.00183 2.08110 A5 2.21371 0.01311 -0.00245 0.00000 -0.00245 2.21126 A6 1.98655 -0.00643 0.00429 0.00000 0.00429 1.99083 A7 2.00018 -0.00563 0.00064 0.00000 0.00066 2.00083 A8 2.18768 0.01057 0.00321 0.00000 0.00322 2.19091 A9 2.09528 -0.00492 -0.00391 0.00000 -0.00389 2.09139 A10 2.17357 0.00362 0.00351 0.00000 0.00351 2.17708 A11 2.12930 -0.00121 -0.00060 0.00000 -0.00060 2.12871 A12 1.97949 -0.00236 -0.00282 0.00000 -0.00282 1.97667 A13 2.21034 -0.00096 0.01291 0.00000 0.01295 2.22329 A14 2.07149 -0.00075 -0.01346 0.00000 -0.01342 2.05807 A15 1.99952 0.00178 0.00176 0.00000 0.00180 2.00132 A16 2.24047 0.00067 -0.00034 0.00000 -0.00026 2.24020 A17 1.91645 -0.00146 -0.00958 0.00000 -0.00951 1.90695 A18 2.12614 0.00080 0.00955 0.00000 0.00962 2.13576 A19 2.09353 -0.00047 0.00527 0.00000 0.00527 2.09880 A20 2.03228 -0.00023 0.00078 0.00000 0.00078 2.03307 A21 1.79154 -0.00034 -0.00463 0.00000 -0.00463 1.78692 A22 1.91031 0.00028 -0.00097 0.00000 -0.00097 1.90934 A23 1.91364 0.00019 0.00034 0.00000 0.00034 1.91398 A24 1.95284 0.00000 0.00152 0.00000 0.00152 1.95436 A25 1.95849 -0.00004 0.00281 0.00000 0.00281 1.96130 A26 1.93173 -0.00007 0.00048 0.00000 0.00048 1.93221 A27 1.89913 0.00037 0.00072 0.00000 0.00073 1.89986 A28 1.79908 -0.00223 -0.01987 0.00000 -0.01987 1.77921 A29 1.94401 0.00051 0.00433 0.00000 0.00434 1.94835 A30 1.93511 0.00027 0.00402 0.00000 0.00404 1.93914 A31 1.94704 0.00052 0.00855 0.00000 0.00856 1.95560 A32 1.93411 0.00037 0.00002 0.00000 0.00002 1.93413 D1 0.00777 -0.00059 -0.06512 0.00000 -0.06512 -0.05735 D2 -3.12991 0.00040 -0.06913 0.00000 -0.06914 3.08414 D3 -3.06292 -0.00151 -0.07682 0.00000 -0.07681 -3.13974 D4 0.08258 -0.00052 -0.08083 0.00000 -0.08083 0.00176 D5 -1.52817 -0.00068 -0.02371 0.00000 -0.02370 -1.55188 D6 1.54466 0.00072 0.00889 0.00000 0.00887 1.55353 D7 1.54803 0.00011 -0.01263 0.00000 -0.01261 1.53542 D8 -1.66232 0.00151 0.01996 0.00000 0.01996 -1.64236 D9 2.84324 -0.00088 -0.18036 0.00000 -0.18037 2.66287 D10 -0.28833 -0.00234 -0.20129 0.00000 -0.20129 -0.48962 D11 -0.29462 0.00006 -0.18419 0.00000 -0.18419 -0.47881 D12 2.85700 -0.00139 -0.20512 0.00000 -0.20511 2.65188 D13 0.00886 -0.00076 -0.04048 0.00000 -0.04047 -0.03162 D14 3.10400 0.00072 -0.03784 0.00000 -0.03783 3.06616 D15 -3.12221 -0.00229 -0.06242 0.00000 -0.06242 3.09856 D16 -0.02706 -0.00081 -0.05978 0.00000 -0.05978 -0.08685 D17 -2.23656 -0.00053 0.12650 0.00000 0.12651 -2.11005 D18 0.92218 -0.00138 0.08444 0.00000 0.08443 1.00660 D19 0.86334 0.00095 0.12901 0.00000 0.12902 0.99236 D20 -2.26111 0.00010 0.08695 0.00000 0.08694 -2.17418 D21 0.10959 -0.00062 -0.04652 0.00000 -0.04655 0.06304 D22 -3.09265 0.00052 -0.01757 0.00000 -0.01754 -3.11019 D23 3.11863 0.00020 0.01861 0.00000 0.01859 3.13722 D24 -0.00715 -0.00058 -0.02041 0.00000 -0.02038 -0.02753 D25 1.31179 0.00018 -0.05047 0.00000 -0.05047 1.26132 D26 -2.91630 -0.00047 -0.05550 0.00000 -0.05550 -2.97181 D27 -0.84168 -0.00108 -0.06477 0.00000 -0.06477 -0.90645 D28 -3.13873 -0.00002 -0.00003 0.00000 -0.00003 -3.13876 D29 -1.06217 -0.00008 -0.00114 0.00000 -0.00115 -1.06332 D30 1.05985 0.00013 -0.00095 0.00000 -0.00095 1.05890 Item Value Threshold Converged? Maximum Force 0.013113 0.000450 NO RMS Force 0.002912 0.000300 NO Maximum Displacement 0.859651 0.001800 NO RMS Displacement 0.183812 0.001200 NO Predicted change in Energy=-2.132997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158455 0.720370 -1.104157 2 1 0 -3.232837 0.588295 -0.942366 3 6 0 -1.287165 0.748197 -0.091001 4 1 0 -1.663266 0.689786 0.945548 5 6 0 0.171776 0.851288 -0.192731 6 1 0 0.662962 1.322142 0.679937 7 6 0 0.911180 0.421128 -1.219929 8 1 0 0.513722 -0.090387 -2.105341 9 6 0 -1.807152 0.787493 -2.542829 10 6 0 2.371802 0.649254 -1.283509 11 8 0 -1.536131 -0.134287 -3.275687 12 8 0 -1.819931 2.021264 -3.152352 13 8 0 3.001749 1.236845 -2.128360 14 8 0 2.966243 0.098625 -0.170673 15 6 0 4.410814 0.228690 -0.076100 16 1 0 4.630957 -0.278772 0.869384 17 1 0 4.877935 -0.274125 -0.929581 18 1 0 4.684400 1.287706 -0.053874 19 6 0 -2.091006 3.210917 -2.380759 20 1 0 -1.222463 3.427746 -1.746652 21 1 0 -2.206618 3.970565 -3.167008 22 1 0 -3.008843 3.112430 -1.798640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094493 0.000000 3 C 1.336565 2.129795 0.000000 4 H 2.108895 2.457248 1.104218 0.000000 5 C 2.505557 3.496070 1.466112 2.165442 0.000000 6 H 3.391978 4.283415 2.174110 2.425234 1.106579 7 C 3.086358 4.156664 2.492824 3.374794 1.336746 8 H 2.966518 3.981184 2.829131 3.828299 2.159110 9 C 1.482463 2.152612 2.506669 3.492710 3.072977 10 C 4.534364 5.615343 3.849663 4.610001 2.463885 11 O 2.415216 2.974109 3.314059 4.302800 3.659634 12 O 2.449903 2.988936 3.358036 4.311630 3.754343 13 O 5.286157 6.379440 4.773300 5.613426 3.450227 14 O 5.245997 6.266089 4.303460 4.798726 2.894138 15 C 6.667380 7.700982 5.721632 6.176635 4.286103 16 H 7.140677 8.116249 6.082859 6.368764 4.721167 17 H 7.108466 8.156503 6.305301 6.872594 4.894633 18 H 6.946196 7.997577 5.996002 6.453621 4.535804 19 C 2.799480 3.201702 3.457476 4.195638 3.933891 20 H 2.935774 3.570849 3.150453 3.865058 3.316129 21 H 3.849863 4.176351 4.548721 5.288843 4.922700 22 H 2.631999 2.674816 3.386710 3.900045 4.219958 6 7 8 9 10 6 H 0.000000 7 C 2.117293 0.000000 8 H 3.126546 1.097076 0.000000 9 C 4.095551 3.045262 2.519629 0.000000 10 C 2.688501 1.479697 2.162161 4.366768 0.000000 11 O 4.754383 3.244065 2.360834 1.208393 4.455856 12 O 4.619520 3.708592 3.316811 1.376180 4.790157 13 O 3.655645 2.420976 2.819992 4.847601 1.206594 14 O 2.743289 2.329856 3.129461 5.374660 1.376574 15 C 3.976635 3.686844 4.405332 6.712683 2.406715 16 H 4.282967 4.323405 5.082923 7.364060 3.255758 17 H 4.785877 4.037676 4.523552 6.958448 2.694178 18 H 4.087986 4.043246 4.847908 6.970320 2.695873 19 C 4.529864 4.259527 4.214151 2.445367 5.261438 20 H 3.725149 3.724194 3.939576 2.818988 4.566537 21 H 5.481571 5.109822 5.001871 3.268197 5.961594 22 H 4.778141 4.790052 4.770804 2.720884 5.940029 11 12 13 14 15 11 O 0.000000 12 O 2.177649 0.000000 13 O 4.877368 4.991239 0.000000 14 O 5.474188 5.957718 2.264806 0.000000 15 C 6.762785 7.176268 2.685817 1.453495 0.000000 16 H 7.432057 7.942196 3.733347 1.998855 1.095409 17 H 6.831106 7.420979 2.690758 2.090324 1.095196 18 H 7.148227 7.241891 2.671590 2.092754 1.094011 19 C 3.507018 1.443645 5.467798 6.336135 7.515237 20 H 3.889012 2.076331 4.773857 5.577814 6.690180 21 H 4.160670 1.987339 5.973199 7.122389 8.206446 22 H 3.858979 2.106345 6.305058 6.887303 8.144594 16 17 18 19 20 16 H 0.000000 17 H 1.815845 0.000000 18 H 1.819097 1.801010 0.000000 19 C 8.241732 7.925754 7.417497 0.000000 20 H 7.405704 7.182361 6.506635 1.097029 0.000000 21 H 9.005651 8.556539 8.023432 1.099372 1.811249 22 H 8.774118 8.627009 8.096902 1.091323 1.814740 21 22 21 H 0.000000 22 H 1.803438 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 2.160304 1.247395 -0.239547 2 1 0 3.091319 1.807421 -0.371819 3 6 0 1.050411 1.819686 0.236927 4 1 0 1.083261 2.875679 0.558016 5 6 0 -0.263637 1.188243 0.391980 6 1 0 -0.890495 1.618961 1.195751 7 6 0 -0.733740 0.180674 -0.350111 8 1 0 -0.198631 -0.279907 -1.189812 9 6 0 2.271628 -0.154134 -0.709675 10 6 0 -2.036427 -0.460678 -0.065193 11 8 0 2.056825 -0.574076 -1.822204 12 8 0 2.703701 -1.102765 0.188814 13 8 0 -2.260871 -1.618012 0.191852 14 8 0 -3.029212 0.492234 -0.101172 15 6 0 -4.382827 0.028028 0.153553 16 1 0 -4.967595 0.950248 0.067088 17 1 0 -4.663952 -0.708346 -0.606826 18 1 0 -4.439839 -0.408877 1.154914 19 6 0 2.959020 -0.740329 1.562700 20 1 0 2.000805 -0.562577 2.066388 21 1 0 3.447719 -1.645845 1.949784 22 1 0 3.625474 0.120882 1.634397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7745517 0.4376001 0.4145163 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 408.2255615250 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 Lowest energy guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.022323 0.001647 0.000957 Ang= -2.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997505 0.070207 -0.005751 -0.004651 Ang= 8.10 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) = -0.213073363916 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9946 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 0.000179223 -0.001751075 0.000050380 2 1 -0.000663894 0.001112447 0.001081451 3 6 -0.000336843 -0.002501160 0.001784538 4 1 0.001261295 -0.000554638 -0.002009110 5 6 0.001112905 0.003750636 0.003362239 6 1 -0.002295938 -0.001079798 -0.002447049 7 6 -0.001582949 0.000352541 -0.000685884 8 1 -0.000836357 -0.001002395 -0.000718918 9 6 0.000436089 -0.002131232 -0.000927552 10 6 0.000315330 0.002204476 -0.000182497 11 8 -0.000193811 -0.001105570 0.001912478 12 8 -0.001133889 0.003020395 -0.003384470 13 8 0.001057657 -0.000927021 -0.000491609 14 8 0.001670335 -0.000727836 0.001415340 15 6 -0.000124619 -0.000795500 0.000065241 16 1 0.000310702 0.000247028 -0.000172898 17 1 0.000206729 0.000077462 0.000207787 18 1 0.000075372 -0.000009214 0.000134172 19 6 0.001881510 0.001391573 0.001132650 20 1 -0.001291694 0.000315890 -0.000381097 21 1 0.000313189 0.000448717 0.000242822 22 1 -0.000360342 -0.000335727 0.000011987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003750636 RMS 0.001353632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005398684 RMS 0.001288497 Search for a local minimum. Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 21 20 22 ITU= 0 -1 1 0 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00377 0.00527 0.00673 0.01094 Eigenvalues --- 0.01295 0.01304 0.01553 0.01583 0.02027 Eigenvalues --- 0.02361 0.02567 0.02776 0.05130 0.06286 Eigenvalues --- 0.10108 0.10410 0.11039 0.11086 0.15411 Eigenvalues --- 0.15722 0.15994 0.16002 0.16018 0.16082 Eigenvalues --- 0.16130 0.16252 0.16396 0.17072 0.19382 Eigenvalues --- 0.21228 0.22145 0.23322 0.24333 0.25056 Eigenvalues --- 0.25331 0.25852 0.28593 0.29612 0.32661 Eigenvalues --- 0.36293 0.36767 0.37108 0.37226 0.37229 Eigenvalues --- 0.37231 0.37238 0.37258 0.37306 0.38149 Eigenvalues --- 0.39425 0.41133 0.42554 0.46347 0.47721 Eigenvalues --- 0.54304 0.76588 0.79843 0.91657 1.10514 RFO step: Lambda=-5.25164668D-04 EMin= 3.76119861D-05 Quartic linear search produced a step of 0.07020. Iteration 1 RMS(Cart)= 0.14471119 RMS(Int)= 0.00808204 Iteration 2 RMS(Cart)= 0.01369921 RMS(Int)= 0.00007444 Iteration 3 RMS(Cart)= 0.00013048 RMS(Int)= 0.00004733 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06829 0.00068 -0.00004 0.00083 0.00079 2.06908 R2 2.52574 0.00072 -0.00003 0.00122 0.00119 2.52693 R3 2.80145 0.00134 0.00010 0.00036 0.00046 2.80191 R4 2.08667 -0.00229 -0.00019 -0.00192 -0.00210 2.08457 R5 2.77055 0.00002 -0.00003 0.00326 0.00322 2.77377 R6 2.09113 -0.00341 -0.00020 -0.00472 -0.00493 2.08620 R7 2.52608 0.00112 0.00005 -0.00062 -0.00057 2.52552 R8 2.07317 0.00135 -0.00003 0.00209 0.00206 2.07523 R9 2.79622 0.00344 0.00020 0.00141 0.00161 2.79783 R10 2.28353 -0.00036 -0.00008 -0.00124 -0.00132 2.28221 R11 2.60060 0.00540 0.00023 0.00455 0.00478 2.60538 R12 2.28013 0.00044 0.00004 -0.00255 -0.00251 2.27763 R13 2.60135 0.00274 0.00023 -0.00234 -0.00211 2.59923 R14 2.72809 0.00194 0.00010 -0.00081 -0.00071 2.72739 R15 2.74671 0.00044 -0.00003 -0.00044 -0.00047 2.74624 R16 2.07002 -0.00020 -0.00003 -0.00015 -0.00018 2.06985 R17 2.06962 -0.00011 0.00000 -0.00015 -0.00016 2.06946 R18 2.06738 0.00001 0.00000 -0.00043 -0.00042 2.06696 R19 2.07308 -0.00118 -0.00005 -0.00320 -0.00325 2.06983 R20 2.07751 0.00010 0.00000 0.00156 0.00156 2.07907 R21 2.06230 0.00034 0.00001 0.00071 0.00071 2.06301 A1 2.12983 -0.00173 -0.00004 -0.00017 -0.00022 2.12961 A2 1.96226 0.00018 0.00021 0.00251 0.00271 1.96496 A3 2.18979 0.00157 -0.00018 -0.00199 -0.00217 2.18762 A4 2.08110 -0.00112 0.00004 0.00572 0.00574 2.08684 A5 2.21126 0.00322 0.00005 -0.00688 -0.00685 2.20441 A6 1.99083 -0.00209 -0.00009 0.00116 0.00105 1.99188 A7 2.00083 -0.00139 -0.00001 0.00227 0.00216 2.00299 A8 2.19091 0.00100 -0.00006 -0.01401 -0.01418 2.17673 A9 2.09139 0.00038 0.00008 0.01149 0.01147 2.10286 A10 2.17708 -0.00062 -0.00007 -0.00635 -0.00657 2.17051 A11 2.12871 0.00034 0.00001 0.00129 0.00115 2.12985 A12 1.97667 0.00032 0.00006 0.00621 0.00612 1.98279 A13 2.22329 -0.00315 -0.00026 -0.00093 -0.00119 2.22210 A14 2.05807 0.00131 0.00027 -0.00631 -0.00604 2.05203 A15 2.00132 0.00184 -0.00003 0.00745 0.00741 2.00873 A16 2.24020 0.00068 0.00001 0.00470 0.00470 2.24490 A17 1.90695 0.00053 0.00020 -0.00488 -0.00469 1.90225 A18 2.13576 -0.00118 -0.00019 0.00037 0.00017 2.13593 A19 2.09880 -0.00019 -0.00011 -0.01327 -0.01338 2.08542 A20 2.03307 0.00090 -0.00002 0.00005 0.00003 2.03310 A21 1.78692 0.00048 0.00009 -0.00064 -0.00055 1.78637 A22 1.90934 0.00040 0.00002 0.00145 0.00147 1.91081 A23 1.91398 -0.00004 -0.00001 -0.00045 -0.00045 1.91352 A24 1.95436 -0.00027 -0.00003 -0.00029 -0.00032 1.95404 A25 1.96130 -0.00036 -0.00006 -0.00063 -0.00069 1.96061 A26 1.93221 -0.00014 -0.00001 0.00053 0.00052 1.93273 A27 1.89986 0.00113 -0.00001 0.02043 0.02042 1.92028 A28 1.77921 0.00064 0.00040 0.00128 0.00162 1.78083 A29 1.94835 -0.00086 -0.00009 -0.02766 -0.02774 1.92061 A30 1.93914 -0.00059 -0.00008 0.00042 0.00026 1.93941 A31 1.95560 -0.00025 -0.00017 0.00204 0.00193 1.95754 A32 1.93413 0.00001 0.00000 0.00341 0.00334 1.93747 D1 -0.05735 0.00050 0.00130 0.00744 0.00874 -0.04862 D2 3.08414 0.00111 0.00138 0.01962 0.02101 3.10516 D3 -3.13974 -0.00009 0.00154 -0.00045 0.00108 -3.13866 D4 0.00176 0.00052 0.00162 0.01173 0.01335 0.01511 D5 -1.55188 -0.00035 0.00047 -0.05356 -0.05309 -1.60496 D6 1.55353 -0.00028 -0.00018 -0.04575 -0.04594 1.50760 D7 1.53542 0.00013 0.00025 -0.04638 -0.04612 1.48930 D8 -1.64236 0.00020 -0.00040 -0.03857 -0.03897 -1.68133 D9 2.66287 -0.00053 0.00361 -0.05771 -0.05413 2.60874 D10 -0.48962 -0.00154 0.00403 -0.08451 -0.08043 -0.57005 D11 -0.47881 0.00005 0.00368 -0.04607 -0.04243 -0.52124 D12 2.65188 -0.00096 0.00410 -0.07287 -0.06873 2.58315 D13 -0.03162 0.00046 0.00081 0.01812 0.01902 -0.01260 D14 3.06616 0.00176 0.00076 0.05295 0.05369 3.11985 D15 3.09856 -0.00060 0.00125 -0.01002 -0.00876 3.08980 D16 -0.08685 0.00069 0.00120 0.02481 0.02591 -0.06093 D17 -2.11005 -0.00144 -0.00253 0.19438 0.19178 -1.91826 D18 1.00660 -0.00012 -0.00169 0.20314 0.20140 1.20800 D19 0.99236 -0.00031 -0.00258 0.22525 0.22273 1.21509 D20 -2.17418 0.00101 -0.00174 0.23402 0.23234 -1.94183 D21 0.06304 0.00009 0.00093 -0.00815 -0.00723 0.05582 D22 -3.11019 0.00005 0.00035 -0.00145 -0.00108 -3.11127 D23 3.13722 -0.00088 -0.00037 -0.02062 -0.02099 3.11623 D24 -0.02753 0.00037 0.00041 -0.01241 -0.01201 -0.03954 D25 1.26132 -0.00042 0.00101 -0.18306 -0.18216 1.07916 D26 -2.97181 -0.00030 0.00111 -0.17345 -0.17234 3.13904 D27 -0.90645 -0.00031 0.00130 -0.18131 -0.17991 -1.08635 D28 -3.13876 -0.00011 0.00000 -0.00034 -0.00034 -3.13911 D29 -1.06332 0.00001 0.00002 -0.00037 -0.00035 -1.06366 D30 1.05890 0.00006 0.00002 0.00093 0.00095 1.05985 Item Value Threshold Converged? Maximum Force 0.005399 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.501214 0.001800 NO RMS Displacement 0.153062 0.001200 NO Predicted change in Energy=-3.475095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125887 0.739820 -1.103734 2 1 0 -3.198465 0.581708 -0.950734 3 6 0 -1.267549 0.816076 -0.081220 4 1 0 -1.647220 0.764199 0.953187 5 6 0 0.187583 0.982184 -0.178618 6 1 0 0.647809 1.529756 0.662282 7 6 0 0.945532 0.490781 -1.163568 8 1 0 0.561492 -0.102481 -2.004114 9 6 0 -1.757011 0.791906 -2.538878 10 6 0 2.407637 0.717506 -1.217044 11 8 0 -1.403244 -0.127339 -3.237705 12 8 0 -1.850306 2.009981 -3.177961 13 8 0 3.035257 1.401626 -1.985644 14 8 0 3.006981 0.015950 -0.197003 15 6 0 4.455737 0.098086 -0.117756 16 1 0 4.678888 -0.530676 0.750909 17 1 0 4.895118 -0.302910 -1.037222 18 1 0 4.757174 1.138536 0.033808 19 6 0 -2.228425 3.180877 -2.423602 20 1 0 -1.487694 3.378359 -1.641286 21 1 0 -2.210120 3.965963 -3.194144 22 1 0 -3.233614 3.055263 -2.016632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094912 0.000000 3 C 1.337196 2.130591 0.000000 4 H 2.112023 2.462637 1.103105 0.000000 5 C 2.503343 3.495978 1.467818 2.166795 0.000000 6 H 3.381744 4.277199 2.175024 2.436772 1.103972 7 C 3.082079 4.150455 2.484959 3.358239 1.336446 8 H 2.956715 3.964215 2.808320 3.791461 2.156095 9 C 1.482706 2.155034 2.506040 3.493900 3.064063 10 C 4.534995 5.614067 3.847962 4.599343 2.465162 11 O 2.414127 2.992625 3.297247 4.291613 3.622125 12 O 2.447788 2.969517 3.369691 4.319676 3.769008 13 O 5.277609 6.372016 4.741713 5.564947 3.398606 14 O 5.262365 6.276603 4.350312 4.852257 2.980428 15 C 6.685937 7.714568 5.768263 6.231911 4.359183 16 H 7.166507 8.135458 6.153560 6.460438 4.829553 17 H 7.098325 8.142243 6.335972 6.921173 4.954751 18 H 6.987811 8.035644 6.034443 6.480868 4.577197 19 C 2.776927 3.141018 3.464436 4.192951 3.963749 20 H 2.767335 3.350352 3.007917 3.686540 3.269191 21 H 3.845114 4.178862 4.527750 5.269583 4.872916 22 H 2.724283 2.693668 3.553194 4.072524 4.402334 6 7 8 9 10 6 H 0.000000 7 C 2.121752 0.000000 8 H 3.127509 1.098165 0.000000 9 C 4.071241 3.047276 2.541920 0.000000 10 C 2.699743 1.480546 2.167974 4.370020 0.000000 11 O 4.707725 3.193879 2.320033 1.207693 4.395412 12 O 4.606371 3.765961 3.414262 1.378709 4.862692 13 O 3.567610 2.423304 2.895202 4.862475 1.205269 14 O 2.931838 2.325787 3.043040 5.364896 1.375456 15 C 4.142277 3.683677 4.331711 6.703839 2.405583 16 H 4.528005 4.318164 4.972570 7.347973 3.254132 17 H 4.928145 4.030526 4.444701 6.906838 2.694651 18 H 4.175514 4.047457 4.826696 7.012380 2.694850 19 C 4.530077 4.347218 4.328978 2.437766 5.386748 20 H 3.644740 3.806167 4.055497 2.750990 4.736426 21 H 5.382832 5.114515 5.064606 3.272509 5.982062 22 H 4.956732 4.976901 4.937037 2.752432 6.158585 11 12 13 14 15 11 O 0.000000 12 O 2.184392 0.000000 13 O 4.858568 5.065614 0.000000 14 O 5.358776 6.037840 2.262772 0.000000 15 C 6.641729 7.265424 2.684397 1.453245 0.000000 16 H 7.284507 8.032517 3.731493 1.998151 1.095316 17 H 6.674003 7.445333 2.695187 2.091101 1.095113 18 H 7.089145 7.398221 2.666909 2.092044 1.093788 19 C 3.505421 1.443270 5.573499 6.510298 7.713531 20 H 3.853000 2.089334 4.948044 5.796021 6.957421 21 H 4.172297 1.988867 5.962405 7.197471 8.298089 22 H 3.869138 2.086825 6.483380 7.175897 8.454392 16 17 18 19 20 16 H 0.000000 17 H 1.815501 0.000000 18 H 1.818414 1.801083 0.000000 19 C 8.459558 8.050074 7.681707 0.000000 20 H 7.683091 7.393032 6.842596 1.095309 0.000000 21 H 9.123685 8.565044 8.182738 1.100195 1.810675 22 H 9.117342 8.849455 8.469406 1.091699 1.814804 21 22 21 H 0.000000 22 H 1.806502 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 2.145569 1.237576 -0.261546 2 1 0 3.068970 1.801441 -0.429532 3 6 0 1.058313 1.801356 0.275221 4 1 0 1.096636 2.853805 0.603431 5 6 0 -0.236872 1.148974 0.501899 6 1 0 -0.802453 1.532666 1.368878 7 6 0 -0.754086 0.193062 -0.275796 8 1 0 -0.269065 -0.201398 -1.178637 9 6 0 2.235664 -0.160385 -0.747350 10 6 0 -2.056329 -0.444263 0.024200 11 8 0 1.923544 -0.578520 -1.836509 12 8 0 2.760876 -1.101993 0.111932 13 8 0 -2.275018 -1.568725 0.398945 14 8 0 -3.060467 0.474775 -0.173171 15 6 0 -4.419047 0.007345 0.045208 16 1 0 -5.012516 0.901519 -0.173800 17 1 0 -4.639782 -0.810700 -0.648585 18 1 0 -4.531994 -0.322876 1.081822 19 6 0 3.130871 -0.713154 1.451684 20 1 0 2.249105 -0.358973 1.996429 21 1 0 3.502059 -1.660108 1.871121 22 1 0 3.923064 0.037256 1.418175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8183542 0.4303385 0.4097760 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 407.7316386611 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.003346 -0.007795 -0.000603 Ang= 0.97 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) = -0.213385777604 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9946 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 0.000029726 -0.001843308 0.001302391 2 1 -0.000242801 0.000697295 0.000887585 3 6 -0.000318153 -0.000258274 0.000320048 4 1 0.001132665 -0.000673571 -0.001839200 5 6 0.000142009 0.001217411 0.003025078 6 1 -0.001959925 -0.000673203 -0.002350097 7 6 -0.001209426 -0.000817189 0.000957712 8 1 -0.000295121 -0.000449885 -0.000926895 9 6 0.000537676 -0.000788764 -0.000327305 10 6 -0.001000823 0.002123038 0.000244507 11 8 -0.000186421 -0.000886826 0.000917220 12 8 0.000135327 0.000805202 -0.003248473 13 8 0.001965842 0.000578707 -0.002036781 14 8 0.001424751 -0.001531973 0.001557423 15 6 0.000094254 -0.000677772 0.000116181 16 1 0.000327573 0.000181871 -0.000046412 17 1 0.000109566 0.000051526 0.000182297 18 1 0.000183495 0.000104398 0.000125291 19 6 0.000307426 0.001691157 0.000592551 20 1 -0.000642126 0.000452653 -0.000561032 21 1 0.000166206 0.000004539 0.000572914 22 1 -0.000701719 0.000692967 0.000534997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003248473 RMS 0.001084943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004249011 RMS 0.001327790 Search for a local minimum. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 23 DE= -3.12D-04 DEPred=-3.48D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 7.7166D-01 1.6653D+00 Trust test= 8.99D-01 RLast= 5.55D-01 DXMaxT set to 7.72D-01 ITU= 1 0 -1 1 0 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00360 0.00559 0.00730 0.01132 Eigenvalues --- 0.01294 0.01299 0.01525 0.01585 0.01826 Eigenvalues --- 0.02120 0.02474 0.02829 0.04950 0.06283 Eigenvalues --- 0.10186 0.10400 0.11035 0.11103 0.14336 Eigenvalues --- 0.15593 0.15843 0.15999 0.16007 0.16030 Eigenvalues --- 0.16092 0.16209 0.16369 0.16942 0.18954 Eigenvalues --- 0.21299 0.21922 0.23230 0.23605 0.25058 Eigenvalues --- 0.25277 0.26035 0.28590 0.31426 0.32759 Eigenvalues --- 0.36240 0.36668 0.36868 0.37227 0.37229 Eigenvalues --- 0.37235 0.37242 0.37282 0.37345 0.38054 Eigenvalues --- 0.39246 0.41149 0.42612 0.46317 0.48759 Eigenvalues --- 0.54216 0.69875 0.80469 0.91168 0.99080 RFO step: Lambda=-3.25744528D-04 EMin= 6.85393109D-05 Quartic linear search produced a step of 0.20846. Iteration 1 RMS(Cart)= 0.04889277 RMS(Int)= 0.00085118 Iteration 2 RMS(Cart)= 0.00140016 RMS(Int)= 0.00001722 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06908 0.00026 0.00016 0.00205 0.00222 2.07130 R2 2.52693 -0.00018 0.00025 -0.00009 0.00016 2.52709 R3 2.80191 0.00144 0.00010 0.00151 0.00161 2.80352 R4 2.08457 -0.00208 -0.00044 -0.00337 -0.00381 2.08076 R5 2.77377 -0.00026 0.00067 0.00051 0.00118 2.77496 R6 2.08620 -0.00294 -0.00103 -0.00654 -0.00757 2.07863 R7 2.52552 0.00094 -0.00012 0.00056 0.00044 2.52595 R8 2.07523 0.00106 0.00043 0.00225 0.00268 2.07791 R9 2.79783 0.00319 0.00033 0.00299 0.00333 2.80115 R10 2.28221 0.00009 -0.00028 -0.00120 -0.00147 2.28073 R11 2.60538 0.00425 0.00100 0.00711 0.00810 2.61348 R12 2.27763 0.00265 -0.00052 0.00092 0.00040 2.27803 R13 2.59923 0.00332 -0.00044 0.00404 0.00360 2.60283 R14 2.72739 0.00313 -0.00015 0.00413 0.00398 2.73137 R15 2.74624 0.00071 -0.00010 0.00050 0.00040 2.74663 R16 2.06985 -0.00007 -0.00004 -0.00015 -0.00018 2.06966 R17 2.06946 -0.00013 -0.00003 -0.00022 -0.00025 2.06921 R18 2.06696 0.00017 -0.00009 0.00045 0.00037 2.06732 R19 2.06983 -0.00075 -0.00068 -0.00252 -0.00320 2.06664 R20 2.07907 -0.00040 0.00032 -0.00083 -0.00050 2.07857 R21 2.06301 0.00077 0.00015 0.00197 0.00212 2.06513 A1 2.12961 -0.00178 -0.00005 -0.00665 -0.00670 2.12291 A2 1.96496 -0.00004 0.00056 0.00080 0.00136 1.96633 A3 2.18762 0.00184 -0.00045 0.00562 0.00517 2.19278 A4 2.08684 -0.00165 0.00120 -0.00186 -0.00067 2.08616 A5 2.20441 0.00402 -0.00143 0.00822 0.00679 2.21120 A6 1.99188 -0.00237 0.00022 -0.00634 -0.00613 1.98576 A7 2.00299 -0.00185 0.00045 -0.00439 -0.00399 1.99900 A8 2.17673 0.00225 -0.00296 -0.00171 -0.00471 2.17202 A9 2.10286 -0.00040 0.00239 0.00670 0.00904 2.11191 A10 2.17051 -0.00006 -0.00137 -0.00473 -0.00613 2.16438 A11 2.12985 0.00035 0.00024 0.00653 0.00674 2.13659 A12 1.98279 -0.00028 0.00128 -0.00189 -0.00065 1.98215 A13 2.22210 -0.00278 -0.00025 -0.01138 -0.01163 2.21047 A14 2.05203 0.00262 -0.00126 0.00806 0.00680 2.05882 A15 2.00873 0.00015 0.00155 0.00339 0.00493 2.01366 A16 2.24490 0.00060 0.00098 0.00364 0.00458 2.24948 A17 1.90225 0.00012 -0.00098 -0.00035 -0.00136 1.90089 A18 2.13593 -0.00070 0.00003 -0.00312 -0.00312 2.13281 A19 2.08542 0.00239 -0.00279 0.00548 0.00269 2.08811 A20 2.03310 0.00103 0.00001 0.00113 0.00113 2.03423 A21 1.78637 0.00048 -0.00011 0.00078 0.00067 1.78703 A22 1.91081 0.00020 0.00031 0.00126 0.00156 1.91237 A23 1.91352 0.00010 -0.00009 0.00061 0.00051 1.91404 A24 1.95404 -0.00022 -0.00007 -0.00028 -0.00035 1.95369 A25 1.96061 -0.00034 -0.00014 -0.00195 -0.00209 1.95852 A26 1.93273 -0.00015 0.00011 -0.00022 -0.00012 1.93261 A27 1.92028 0.00052 0.00426 0.00309 0.00734 1.92762 A28 1.78083 0.00016 0.00034 0.00615 0.00647 1.78731 A29 1.92061 0.00121 -0.00578 -0.00438 -0.01016 1.91045 A30 1.93941 -0.00078 0.00006 -0.00395 -0.00393 1.93548 A31 1.95754 -0.00053 0.00040 -0.00172 -0.00130 1.95624 A32 1.93747 -0.00047 0.00070 0.00148 0.00217 1.93965 D1 -0.04862 0.00029 0.00182 0.01874 0.02056 -0.02805 D2 3.10516 0.00054 0.00438 0.01722 0.02160 3.12676 D3 -3.13866 -0.00007 0.00022 0.02450 0.02472 -3.11394 D4 0.01511 0.00018 0.00278 0.02298 0.02576 0.04088 D5 -1.60496 -0.00008 -0.01107 0.02564 0.01459 -1.59037 D6 1.50760 -0.00048 -0.00958 0.02876 0.01918 1.52678 D7 1.48930 0.00020 -0.00962 0.02014 0.01053 1.49983 D8 -1.68133 -0.00020 -0.00812 0.02326 0.01512 -1.66621 D9 2.60874 -0.00084 -0.01128 -0.02590 -0.03717 2.57157 D10 -0.57005 -0.00098 -0.01677 -0.00750 -0.02428 -0.59433 D11 -0.52124 -0.00060 -0.00885 -0.02737 -0.03620 -0.55745 D12 2.58315 -0.00074 -0.01433 -0.00897 -0.02331 2.55984 D13 -0.01260 0.00016 0.00396 0.01716 0.02112 0.00853 D14 3.11985 0.00031 0.01119 0.00573 0.01690 3.13676 D15 3.08980 -0.00001 -0.00183 0.03632 0.03452 3.12432 D16 -0.06093 0.00014 0.00540 0.02489 0.03030 -0.03063 D17 -1.91826 -0.00076 0.03998 0.01386 0.05381 -1.86445 D18 1.20800 0.00036 0.04198 0.02643 0.06841 1.27641 D19 1.21509 -0.00062 0.04643 0.00354 0.04997 1.26506 D20 -1.94183 0.00050 0.04843 0.01611 0.06457 -1.87726 D21 0.05582 0.00034 -0.00151 -0.00024 -0.00177 0.05405 D22 -3.11127 -0.00007 -0.00023 0.00224 0.00203 -3.10924 D23 3.11623 -0.00061 -0.00437 -0.00989 -0.01424 3.10199 D24 -0.03954 0.00044 -0.00250 0.00180 -0.00073 -0.04027 D25 1.07916 0.00029 -0.03797 0.00940 -0.02862 1.05053 D26 3.13904 -0.00030 -0.03593 0.00944 -0.02646 3.11257 D27 -1.08635 -0.00023 -0.03750 0.01247 -0.02502 -1.11137 D28 -3.13911 -0.00008 -0.00007 -0.00067 -0.00074 -3.13985 D29 -1.06366 0.00001 -0.00007 -0.00002 -0.00009 -1.06376 D30 1.05985 0.00002 0.00020 0.00089 0.00109 1.06093 Item Value Threshold Converged? Maximum Force 0.004249 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.159354 0.001800 NO RMS Displacement 0.049134 0.001200 NO Predicted change in Energy=-1.744243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134908 0.727509 -1.097120 2 1 0 -3.206413 0.561921 -0.936304 3 6 0 -1.277325 0.813910 -0.074670 4 1 0 -1.654523 0.743719 0.957412 5 6 0 0.174613 1.015385 -0.161915 6 1 0 0.606040 1.594565 0.667751 7 6 0 0.948406 0.527668 -1.136637 8 1 0 0.572374 -0.070036 -1.979511 9 6 0 -1.772729 0.771004 -2.535132 10 6 0 2.410978 0.764120 -1.183602 11 8 0 -1.429586 -0.161524 -3.220175 12 8 0 -1.853851 1.987625 -3.187765 13 8 0 3.037674 1.485953 -1.918038 14 8 0 3.018016 0.001333 -0.210576 15 6 0 4.468355 0.068396 -0.143103 16 1 0 4.696572 -0.609120 0.686591 17 1 0 4.896132 -0.283085 -1.087796 18 1 0 4.780127 1.096255 0.064497 19 6 0 -2.217098 3.173825 -2.446077 20 1 0 -1.493580 3.361735 -1.647823 21 1 0 -2.165321 3.958479 -3.215157 22 1 0 -3.234278 3.065536 -2.061532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096086 0.000000 3 C 1.337280 2.127743 0.000000 4 H 2.110008 2.455112 1.101090 0.000000 5 C 2.508260 3.498091 1.468444 2.161581 0.000000 6 H 3.373329 4.263114 2.169718 2.432691 1.099966 7 C 3.090037 4.159787 2.482658 3.347680 1.336678 8 H 2.957037 3.970753 2.798422 3.774491 2.154068 9 C 1.483558 2.157641 2.510207 3.494650 3.079614 10 C 4.546857 5.626467 3.851726 4.594851 2.471499 11 O 2.407326 2.982709 3.296794 4.280455 3.648496 12 O 2.457170 2.988500 3.376589 4.332381 3.770370 13 O 5.291952 6.387978 4.740134 5.553003 3.391537 14 O 5.278818 6.291618 4.373638 4.873187 3.019207 15 C 6.704302 7.731416 5.794248 6.257541 4.396972 16 H 7.185912 8.152442 6.188052 6.499225 4.879252 17 H 7.103303 8.147897 6.351488 6.938896 4.983575 18 H 7.021612 8.066718 6.065626 6.505866 4.611785 19 C 2.794799 3.174933 3.475046 4.219673 3.949245 20 H 2.766536 3.358424 3.002164 3.696912 3.239776 21 H 3.863440 4.220622 4.532053 5.292062 4.843488 22 H 2.757730 2.744996 3.584286 4.123164 4.408197 6 7 8 9 10 6 H 0.000000 7 C 2.123982 0.000000 8 H 3.127303 1.099585 0.000000 9 C 4.073727 3.069133 2.552561 0.000000 10 C 2.715686 1.482306 2.170197 4.396600 0.000000 11 O 4.726900 3.235887 2.357002 1.206913 4.444590 12 O 4.590269 3.767127 3.403000 1.382996 4.868512 13 O 3.551190 2.427744 2.915920 4.902238 1.205482 14 O 3.021171 2.327639 3.019171 5.380260 1.377360 15 C 4.231329 3.686201 4.309319 6.720609 2.408209 16 H 4.646401 4.320324 4.940418 7.357724 3.256893 17 H 5.001240 4.030415 4.419890 6.905041 2.698482 18 H 4.246791 4.055626 4.821140 7.057180 2.698320 19 C 4.489999 4.328648 4.303657 2.445188 5.368390 20 H 3.590707 3.775784 4.019357 2.752659 4.712608 21 H 5.324050 5.077992 5.025009 3.282767 5.939163 22 H 4.935665 4.979062 4.932457 2.761395 6.159237 11 12 13 14 15 11 O 0.000000 12 O 2.190866 0.000000 13 O 4.936209 5.078475 0.000000 14 O 5.372651 6.045172 2.262722 0.000000 15 C 6.656346 7.274868 2.684532 1.453455 0.000000 16 H 7.279628 8.041255 3.731671 1.998778 1.095218 17 H 6.676566 7.424841 2.696788 2.092302 1.094978 18 H 7.136639 7.441869 2.668043 2.092739 1.093981 19 C 3.513396 1.445379 5.544400 6.516793 7.722866 20 H 3.858722 2.095089 4.911603 5.806245 6.975308 21 H 4.185182 1.995502 5.904834 7.180076 8.281058 22 H 3.874698 2.082276 6.469394 7.204621 8.484914 16 17 18 19 20 16 H 0.000000 17 H 1.815095 0.000000 18 H 1.817219 1.801060 0.000000 19 C 8.480750 8.024537 7.718836 0.000000 20 H 7.715903 7.377449 6.886497 1.093617 0.000000 21 H 9.119878 8.507682 8.196811 1.099930 1.806620 22 H 9.162624 8.846750 8.522251 1.092821 1.813538 21 22 21 H 0.000000 22 H 1.808554 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 2.152793 1.253272 -0.196090 2 1 0 3.073399 1.832675 -0.330925 3 6 0 1.066433 1.785222 0.374146 4 1 0 1.099722 2.822211 0.742849 5 6 0 -0.224226 1.120072 0.593471 6 1 0 -0.757315 1.444766 1.499183 7 6 0 -0.756092 0.211368 -0.229987 8 1 0 -0.274541 -0.136786 -1.155181 9 6 0 2.248243 -0.112631 -0.767177 10 6 0 -2.061632 -0.437080 0.038922 11 8 0 1.944533 -0.448620 -1.885886 12 8 0 2.759216 -1.116647 0.035031 13 8 0 -2.286303 -1.565515 0.398568 14 8 0 -3.068354 0.475148 -0.187949 15 6 0 -4.430024 -0.005200 -0.021658 16 1 0 -5.023453 0.885324 -0.254707 17 1 0 -4.620359 -0.819998 -0.727955 18 1 0 -4.578065 -0.343003 1.008277 19 6 0 3.115464 -0.825220 1.405169 20 1 0 2.240860 -0.476309 1.961342 21 1 0 3.450698 -1.805106 1.775693 22 1 0 3.930571 -0.097515 1.422536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8035839 0.4277518 0.4085581 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 407.1911026476 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 -0.027021 0.000868 0.000743 Ang= -3.10 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) = -0.213562234675 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9946 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 -0.000254742 -0.000831642 0.001215974 2 1 0.000186180 0.000385035 0.000355943 3 6 -0.000255660 0.000079971 -0.000644349 4 1 0.000455365 -0.000357469 -0.000772910 5 6 -0.000372287 0.000640038 0.000149299 6 1 -0.000627213 -0.000720204 -0.000849522 7 6 -0.000677267 -0.000139200 0.000704616 8 1 0.000281408 -0.000668408 -0.000094781 9 6 0.000569135 0.002255321 0.000809587 10 6 -0.000763423 0.000779641 0.000707824 11 8 -0.000064904 -0.000136216 -0.000318029 12 8 0.000730329 -0.001152093 -0.001638777 13 8 0.001089226 0.000752577 -0.001485398 14 8 0.000571349 -0.000903542 0.000651861 15 6 -0.000064125 -0.000255764 0.000081206 16 1 0.000174591 0.000068476 -0.000009481 17 1 -0.000051993 0.000034656 0.000116038 18 1 0.000078316 0.000060809 0.000041442 19 6 -0.000811718 -0.000391008 0.000589832 20 1 0.000056555 0.000028591 -0.000234073 21 1 0.000130382 -0.000669880 0.000163217 22 1 -0.000379503 0.001140311 0.000460481 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255321 RMS 0.000664468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172644 RMS 0.000676509 Search for a local minimum. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 DE= -1.76D-04 DEPred=-1.74D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.2978D+00 4.9657D-01 Trust test= 1.01D+00 RLast= 1.66D-01 DXMaxT set to 7.72D-01 ITU= 1 1 0 -1 1 0 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00387 0.00558 0.00716 0.01107 Eigenvalues --- 0.01295 0.01306 0.01561 0.01588 0.02098 Eigenvalues --- 0.02178 0.02570 0.03013 0.04909 0.06245 Eigenvalues --- 0.10283 0.10392 0.11004 0.11066 0.15336 Eigenvalues --- 0.15607 0.15884 0.15999 0.16012 0.16029 Eigenvalues --- 0.16092 0.16245 0.16766 0.17534 0.19259 Eigenvalues --- 0.21256 0.21591 0.22895 0.23545 0.25088 Eigenvalues --- 0.25273 0.25963 0.28582 0.31234 0.32759 Eigenvalues --- 0.36040 0.36531 0.36841 0.37227 0.37230 Eigenvalues --- 0.37234 0.37242 0.37253 0.37286 0.38087 Eigenvalues --- 0.39221 0.41153 0.42617 0.48107 0.48650 Eigenvalues --- 0.54063 0.60491 0.81071 0.85067 0.92305 RFO step: Lambda=-3.21909842D-04 EMin= 5.70972386D-05 Quartic linear search produced a step of 0.02897. Iteration 1 RMS(Cart)= 0.13280005 RMS(Int)= 0.01511203 Iteration 2 RMS(Cart)= 0.04255610 RMS(Int)= 0.00084383 Iteration 3 RMS(Cart)= 0.00124174 RMS(Int)= 0.00000653 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07130 -0.00019 0.00006 -0.00094 -0.00087 2.07043 R2 2.52709 -0.00122 0.00000 -0.00217 -0.00216 2.52493 R3 2.80352 0.00025 0.00005 0.00004 0.00009 2.80361 R4 2.08076 -0.00086 -0.00011 -0.00130 -0.00141 2.07934 R5 2.77496 -0.00041 0.00003 -0.00008 -0.00005 2.77491 R6 2.07863 -0.00127 -0.00022 -0.00351 -0.00373 2.07491 R7 2.52595 -0.00005 0.00001 -0.00191 -0.00190 2.52405 R8 2.07791 0.00034 0.00008 0.00182 0.00190 2.07981 R9 2.80115 0.00110 0.00010 0.00117 0.00127 2.80242 R10 2.28073 0.00027 -0.00004 0.00058 0.00054 2.28128 R11 2.61348 -0.00059 0.00023 -0.00189 -0.00166 2.61183 R12 2.27803 0.00192 0.00001 0.00111 0.00112 2.27915 R13 2.60283 0.00149 0.00010 -0.00038 -0.00028 2.60255 R14 2.73137 0.00084 0.00012 0.00151 0.00162 2.73299 R15 2.74663 0.00014 0.00001 0.00094 0.00095 2.74759 R16 2.06966 -0.00001 -0.00001 0.00042 0.00041 2.07007 R17 2.06921 -0.00013 -0.00001 -0.00019 -0.00020 2.06901 R18 2.06732 0.00009 0.00001 0.00019 0.00020 2.06752 R19 2.06664 -0.00013 -0.00009 -0.00130 -0.00139 2.06524 R20 2.07857 -0.00059 -0.00001 -0.00108 -0.00110 2.07747 R21 2.06513 0.00040 0.00006 0.00188 0.00195 2.06708 A1 2.12291 -0.00053 -0.00019 0.00315 0.00295 2.12586 A2 1.96633 0.00027 0.00004 0.00477 0.00481 1.97113 A3 2.19278 0.00027 0.00015 -0.00776 -0.00761 2.18517 A4 2.08616 -0.00079 -0.00002 0.00473 0.00471 2.09087 A5 2.21120 0.00179 0.00020 -0.00590 -0.00570 2.20550 A6 1.98576 -0.00101 -0.00018 0.00117 0.00099 1.98674 A7 1.99900 -0.00110 -0.00012 -0.00069 -0.00080 1.99820 A8 2.17202 0.00189 -0.00014 -0.00584 -0.00598 2.16604 A9 2.11191 -0.00080 0.00026 0.00658 0.00684 2.11875 A10 2.16438 0.00054 -0.00018 -0.00184 -0.00203 2.16235 A11 2.13659 -0.00036 0.00020 0.00072 0.00090 2.13749 A12 1.98215 -0.00018 -0.00002 0.00101 0.00098 1.98312 A13 2.21047 -0.00050 -0.00034 -0.00202 -0.00236 2.20811 A14 2.05882 0.00137 0.00020 -0.00143 -0.00124 2.05758 A15 2.01366 -0.00087 0.00014 0.00347 0.00362 2.01728 A16 2.24948 0.00015 0.00013 0.00384 0.00397 2.25345 A17 1.90089 -0.00020 -0.00004 -0.00721 -0.00726 1.89363 A18 2.13281 0.00005 -0.00009 0.00337 0.00328 2.13609 A19 2.08811 -0.00020 0.00008 -0.00307 -0.00299 2.08511 A20 2.03423 0.00034 0.00003 0.00189 0.00193 2.03616 A21 1.78703 0.00028 0.00002 -0.00018 -0.00016 1.78687 A22 1.91237 -0.00005 0.00005 0.00015 0.00019 1.91256 A23 1.91404 0.00004 0.00001 0.00093 0.00094 1.91498 A24 1.95369 -0.00008 -0.00001 -0.00029 -0.00030 1.95340 A25 1.95852 -0.00014 -0.00006 -0.00063 -0.00069 1.95783 A26 1.93261 -0.00004 0.00000 0.00006 0.00005 1.93267 A27 1.92762 -0.00036 0.00021 0.01056 0.01077 1.93839 A28 1.78731 -0.00102 0.00019 -0.00871 -0.00853 1.77878 A29 1.91045 0.00217 -0.00029 -0.00312 -0.00343 1.90702 A30 1.93548 -0.00012 -0.00011 -0.00221 -0.00231 1.93316 A31 1.95624 -0.00031 -0.00004 0.00232 0.00227 1.95851 A32 1.93965 -0.00038 0.00006 0.00042 0.00046 1.94010 D1 -0.02805 -0.00004 0.00060 0.00307 0.00366 -0.02439 D2 3.12676 0.00008 0.00063 0.00350 0.00412 3.13088 D3 -3.11394 -0.00037 0.00072 -0.00092 -0.00020 -3.11414 D4 0.04088 -0.00025 0.00075 -0.00049 0.00026 0.04113 D5 -1.59037 -0.00006 0.00042 -0.10261 -0.10218 -1.69256 D6 1.52678 -0.00060 0.00056 -0.10164 -0.10108 1.42570 D7 1.49983 0.00022 0.00030 -0.09893 -0.09863 1.40120 D8 -1.66621 -0.00032 0.00044 -0.09796 -0.09753 -1.76373 D9 2.57157 -0.00054 -0.00108 -0.12096 -0.12204 2.44954 D10 -0.59433 -0.00095 -0.00070 -0.11821 -0.11892 -0.71324 D11 -0.55745 -0.00043 -0.00105 -0.12058 -0.12163 -0.67907 D12 2.55984 -0.00083 -0.00068 -0.11783 -0.11851 2.44133 D13 0.00853 -0.00022 0.00061 0.00160 0.00220 0.01073 D14 3.13676 0.00006 0.00049 -0.00940 -0.00890 3.12785 D15 3.12432 -0.00066 0.00100 0.00441 0.00541 3.12973 D16 -0.03063 -0.00038 0.00088 -0.00658 -0.00570 -0.03633 D17 -1.86445 -0.00046 0.00156 0.26566 0.26722 -1.59723 D18 1.27641 0.00002 0.00198 0.27092 0.27291 1.54932 D19 1.26506 -0.00021 0.00145 0.25569 0.25714 1.52219 D20 -1.87726 0.00028 0.00187 0.26096 0.26283 -1.61444 D21 0.05405 0.00034 -0.00005 0.03554 0.03549 0.08954 D22 -3.10924 -0.00014 0.00006 0.03633 0.03639 -3.07285 D23 3.10199 -0.00018 -0.00041 -0.00492 -0.00533 3.09667 D24 -0.04027 0.00026 -0.00002 -0.00007 -0.00010 -0.04037 D25 1.05053 0.00051 -0.00083 -0.14422 -0.14503 0.90551 D26 3.11257 -0.00034 -0.00077 -0.14675 -0.14754 2.96503 D27 -1.11137 -0.00035 -0.00072 -0.15214 -0.15285 -1.26422 D28 -3.13985 -0.00002 -0.00002 -0.00087 -0.00089 -3.14074 D29 -1.06376 0.00002 0.00000 -0.00123 -0.00123 -1.06499 D30 1.06093 -0.00003 0.00003 -0.00047 -0.00044 1.06050 Item Value Threshold Converged? Maximum Force 0.002173 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.501570 0.001800 NO RMS Displacement 0.157620 0.001200 NO Predicted change in Energy=-2.321565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106000 0.770002 -1.102415 2 1 0 -3.177763 0.591474 -0.961546 3 6 0 -1.267223 0.872536 -0.067429 4 1 0 -1.654835 0.799876 0.959814 5 6 0 0.182067 1.097295 -0.140214 6 1 0 0.575027 1.783579 0.621485 7 6 0 0.987004 0.511510 -1.030693 8 1 0 0.639317 -0.190399 -1.803824 9 6 0 -1.710582 0.816911 -2.531585 10 6 0 2.444884 0.778203 -1.082448 11 8 0 -1.247351 -0.090687 -3.178896 12 8 0 -1.906644 2.000311 -3.218153 13 8 0 3.045154 1.602736 -1.726221 14 8 0 3.081185 -0.107252 -0.241138 15 6 0 4.532964 -0.039341 -0.199612 16 1 0 4.784221 -0.823846 0.522468 17 1 0 4.938914 -0.253497 -1.193638 18 1 0 4.846572 0.951753 0.141568 19 6 0 -2.376835 3.167209 -2.504798 20 1 0 -1.758999 3.365303 -1.625353 21 1 0 -2.250016 3.959237 -3.256581 22 1 0 -3.431387 3.032260 -2.247471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095624 0.000000 3 C 1.336134 2.128051 0.000000 4 H 2.111216 2.460562 1.100342 0.000000 5 C 2.503638 3.495554 1.468420 2.161650 0.000000 6 H 3.344708 4.243882 2.167599 2.460573 1.097993 7 C 3.104615 4.166108 2.477853 3.320329 1.335672 8 H 2.991841 3.986333 2.789228 3.725785 2.152866 9 C 1.483604 2.160663 2.504341 3.491886 3.062579 10 C 4.550936 5.627046 3.849533 4.580284 2.471835 11 O 2.406208 3.018025 3.257211 4.253007 3.562040 12 O 2.455555 2.948362 3.407022 4.354293 3.827776 13 O 5.255185 6.350754 4.677754 5.472592 3.311820 14 O 5.330878 6.338898 4.460808 4.969411 3.141019 15 C 6.748772 7.773916 5.872918 6.351174 4.497307 16 H 7.256428 8.221838 6.312343 6.655013 5.030880 17 H 7.119458 8.163840 6.407218 7.016016 5.055881 18 H 7.065322 8.107812 6.117879 6.554455 4.675274 19 C 2.790453 3.107656 3.526688 4.257827 4.052627 20 H 2.670105 3.185539 2.980412 3.643536 3.334253 21 H 3.851284 4.179680 4.545799 5.302244 4.880316 22 H 2.861051 2.770445 3.755076 4.292593 4.608870 6 7 8 9 10 6 H 0.000000 7 C 2.125460 0.000000 8 H 3.127755 1.100588 0.000000 9 C 4.012518 3.102082 2.658257 0.000000 10 C 2.722230 1.482977 2.172245 4.401067 0.000000 11 O 4.612682 3.157493 2.336724 1.207199 4.333898 12 O 4.576951 3.921060 3.644373 1.382118 4.999058 13 O 3.412617 2.431155 3.001568 4.887040 1.206077 14 O 3.255793 2.322037 2.900280 5.390849 1.377211 15 C 4.434242 3.683472 4.213882 6.719607 2.409949 16 H 4.952352 4.314434 4.795115 7.362187 3.258038 17 H 5.146636 4.028570 4.343138 6.866707 2.701287 18 H 4.378168 4.057619 4.773894 7.082386 2.701192 19 C 4.516809 4.532233 4.567501 2.443053 5.565914 20 H 3.605247 4.004783 4.292644 2.705162 4.965931 21 H 5.268182 5.226825 5.261010 3.269682 6.073542 22 H 5.083450 5.230383 5.210852 2.819514 6.400673 11 12 13 14 15 11 O 0.000000 12 O 2.192825 0.000000 13 O 4.837722 5.186929 0.000000 14 O 5.231340 6.179229 2.265133 0.000000 15 C 6.503138 7.398670 2.690823 1.453960 0.000000 16 H 7.114597 8.169197 3.737547 1.999234 1.095435 17 H 6.499049 7.485985 2.704731 2.092798 1.094873 18 H 7.017696 7.615321 2.675354 2.093931 1.094085 19 C 3.513407 1.446239 5.696641 6.755459 7.958716 20 H 3.823499 2.102859 5.118272 6.115723 7.294733 21 H 4.172919 1.989164 5.994491 7.351933 8.446448 22 H 3.923055 2.081342 6.652881 7.503033 8.778345 16 17 18 19 20 16 H 0.000000 17 H 1.815007 0.000000 18 H 1.817065 1.801092 0.000000 19 C 8.739198 8.181720 8.005567 0.000000 20 H 8.060759 7.625230 7.251262 1.092879 0.000000 21 H 9.308039 8.583913 8.423415 1.099349 1.804095 22 H 9.488853 9.053657 8.863443 1.093851 1.815167 21 22 21 H 0.000000 22 H 1.809206 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 2.143020 1.235414 -0.230073 2 1 0 3.058897 1.810150 -0.406825 3 6 0 1.079676 1.773424 0.374163 4 1 0 1.120638 2.814313 0.728595 5 6 0 -0.197248 1.102690 0.649547 6 1 0 -0.637391 1.345053 1.625827 7 6 0 -0.810937 0.280339 -0.205523 8 1 0 -0.412937 0.017932 -1.197508 9 6 0 2.207928 -0.140072 -0.782256 10 6 0 -2.092877 -0.391713 0.117271 11 8 0 1.769627 -0.508965 -1.844866 12 8 0 2.852380 -1.107284 -0.034302 13 8 0 -2.280186 -1.471926 0.619939 14 8 0 -3.127154 0.433927 -0.263913 15 6 0 -4.474533 -0.080323 -0.079210 16 1 0 -5.093416 0.744049 -0.449848 17 1 0 -4.605198 -0.989487 -0.675107 18 1 0 -4.649847 -0.283828 0.981390 19 6 0 3.334443 -0.779277 1.289191 20 1 0 2.543447 -0.330504 1.895255 21 1 0 3.612184 -1.768112 1.681150 22 1 0 4.209449 -0.128478 1.203553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8615154 0.4171677 0.4008523 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 406.2163954875 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.012584 -0.009757 -0.002166 Ang= 1.84 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) = -0.213811143675 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9946 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 -0.000950724 -0.000720165 0.000544055 2 1 0.000213505 0.000432213 0.000295199 3 6 -0.000175878 -0.000456728 0.000358039 4 1 0.000356057 -0.000206873 -0.000444442 5 6 -0.000029889 0.000750840 -0.000161707 6 1 -0.000223879 -0.000351516 -0.000244233 7 6 -0.000562713 0.000318424 -0.000448218 8 1 -0.000262656 -0.000545066 0.000070918 9 6 0.000962779 0.001124295 0.000884441 10 6 -0.000210880 0.000532276 0.000819150 11 8 -0.000367134 0.000052796 -0.000645487 12 8 0.000826885 -0.000982616 -0.000621544 13 8 0.000523145 0.000169229 -0.000367693 14 8 0.001130930 -0.000607796 0.000069239 15 6 -0.000318702 -0.000178753 0.000028540 16 1 0.000087033 0.000138161 -0.000044269 17 1 -0.000119136 0.000020766 0.000089701 18 1 -0.000067250 -0.000015780 0.000023240 19 6 -0.000831365 -0.000276097 -0.000558746 20 1 0.000057473 0.000051179 -0.000054457 21 1 -0.000285116 0.000265066 0.000117316 22 1 0.000247514 0.000486145 0.000290958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130930 RMS 0.000477789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001589305 RMS 0.000429371 Search for a local minimum. Step number 25 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 24 25 DE= -2.49D-04 DEPred=-2.32D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-01 DXNew= 1.2978D+00 2.0089D+00 Trust test= 1.07D+00 RLast= 6.70D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 -1 1 0 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00007 0.00353 0.00461 0.00790 0.01165 Eigenvalues --- 0.01294 0.01300 0.01565 0.01590 0.02108 Eigenvalues --- 0.02285 0.02644 0.02821 0.05044 0.05866 Eigenvalues --- 0.10370 0.10394 0.10908 0.11053 0.14537 Eigenvalues --- 0.15440 0.15677 0.15999 0.16001 0.16031 Eigenvalues --- 0.16052 0.16098 0.16287 0.17450 0.19557 Eigenvalues --- 0.20593 0.21784 0.22737 0.23518 0.25259 Eigenvalues --- 0.25408 0.26008 0.28583 0.30998 0.32625 Eigenvalues --- 0.35983 0.36541 0.36821 0.37122 0.37227 Eigenvalues --- 0.37233 0.37243 0.37247 0.37287 0.38498 Eigenvalues --- 0.39244 0.41425 0.42556 0.44613 0.50537 Eigenvalues --- 0.54218 0.58542 0.81040 0.83017 0.92215 Eigenvalue 1 is 7.50D-05 Eigenvector: D18 D20 D17 D19 D27 1 0.42554 0.41895 0.41394 0.40734 -0.23033 D25 D26 D6 D9 D8 1 -0.22800 -0.22219 -0.14288 -0.14013 -0.13764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-4.57653147D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81764 -0.81764 Iteration 1 RMS(Cart)= 0.17847192 RMS(Int)= 0.17131242 Iteration 2 RMS(Cart)= 0.18339097 RMS(Int)= 0.11742750 Iteration 3 RMS(Cart)= 0.12330498 RMS(Int)= 0.07440385 Iteration 4 RMS(Cart)= 0.12403643 RMS(Int)= 0.03102350 Iteration 5 RMS(Cart)= 0.08800193 RMS(Int)= 0.00347007 Iteration 6 RMS(Cart)= 0.00501318 RMS(Int)= 0.00005590 Iteration 7 RMS(Cart)= 0.00001425 RMS(Int)= 0.00005556 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07043 -0.00024 -0.00071 -0.00519 -0.00591 2.06452 R2 2.52493 -0.00015 -0.00177 -0.00402 -0.00579 2.51914 R3 2.80361 0.00075 0.00007 0.00249 0.00256 2.80617 R4 2.07934 -0.00053 -0.00116 -0.00453 -0.00569 2.07366 R5 2.77491 -0.00001 -0.00004 -0.00132 -0.00136 2.77355 R6 2.07491 -0.00047 -0.00305 -0.00751 -0.01056 2.06435 R7 2.52405 0.00003 -0.00155 -0.00445 -0.00601 2.51805 R8 2.07981 0.00038 0.00155 0.00371 0.00526 2.08507 R9 2.80242 0.00100 0.00104 0.00470 0.00574 2.80816 R10 2.28128 0.00017 0.00044 0.00219 0.00263 2.28391 R11 2.61183 0.00002 -0.00136 -0.00297 -0.00433 2.60749 R12 2.27915 0.00057 0.00092 0.00043 0.00135 2.28050 R13 2.60255 0.00084 -0.00023 -0.00163 -0.00186 2.60069 R14 2.73299 0.00059 0.00133 0.00469 0.00602 2.73901 R15 2.74759 -0.00042 0.00078 -0.00106 -0.00028 2.74731 R16 2.07007 -0.00011 0.00034 0.00038 0.00072 2.07079 R17 2.06901 -0.00013 -0.00016 -0.00025 -0.00041 2.06860 R18 2.06752 -0.00003 0.00016 0.00040 0.00056 2.06808 R19 2.06524 0.00000 -0.00114 -0.00212 -0.00326 2.06199 R20 2.07747 0.00008 -0.00090 0.00000 -0.00089 2.07657 R21 2.06708 -0.00023 0.00159 0.00211 0.00370 2.07078 A1 2.12586 -0.00028 0.00241 0.00626 0.00865 2.13451 A2 1.97113 0.00040 0.00393 0.01149 0.01539 1.98653 A3 2.18517 -0.00012 -0.00622 -0.01727 -0.02352 2.16165 A4 2.09087 -0.00013 0.00385 0.00997 0.01380 2.10467 A5 2.20550 0.00056 -0.00466 -0.00906 -0.01374 2.19175 A6 1.98674 -0.00043 0.00081 -0.00104 -0.00025 1.98649 A7 1.99820 -0.00035 -0.00066 -0.00459 -0.00525 1.99295 A8 2.16604 0.00054 -0.00489 -0.01160 -0.01649 2.14955 A9 2.11875 -0.00020 0.00559 0.01611 0.02170 2.14045 A10 2.16235 -0.00005 -0.00166 -0.00561 -0.00728 2.15506 A11 2.13749 -0.00035 0.00073 0.00019 0.00091 2.13840 A12 1.98312 0.00041 0.00080 0.00565 0.00643 1.98955 A13 2.20811 -0.00019 -0.00193 -0.00418 -0.00616 2.20195 A14 2.05758 0.00159 -0.00101 0.00090 -0.00016 2.05742 A15 2.01728 -0.00142 0.00296 0.00290 0.00580 2.02308 A16 2.25345 0.00005 0.00324 0.00791 0.01094 2.26439 A17 1.89363 0.00047 -0.00593 -0.00958 -0.01573 1.87790 A18 2.13609 -0.00053 0.00268 0.00153 0.00399 2.14008 A19 2.08511 0.00080 -0.00245 -0.00297 -0.00542 2.07969 A20 2.03616 -0.00014 0.00157 0.00068 0.00225 2.03841 A21 1.78687 0.00023 -0.00013 -0.00039 -0.00052 1.78636 A22 1.91256 -0.00012 0.00016 -0.00019 -0.00004 1.91253 A23 1.91498 -0.00012 0.00077 -0.00014 0.00063 1.91561 A24 1.95340 0.00002 -0.00024 0.00061 0.00037 1.95377 A25 1.95783 -0.00006 -0.00056 -0.00129 -0.00185 1.95598 A26 1.93267 0.00006 0.00004 0.00125 0.00130 1.93397 A27 1.93839 -0.00027 0.00881 0.02427 0.03310 1.97149 A28 1.77878 0.00047 -0.00697 0.00017 -0.00687 1.77191 A29 1.90702 0.00083 -0.00281 -0.01904 -0.02186 1.88516 A30 1.93316 -0.00020 -0.00189 -0.00491 -0.00682 1.92634 A31 1.95851 -0.00034 0.00186 -0.00049 0.00142 1.95993 A32 1.94010 -0.00040 0.00037 0.00016 0.00039 1.94049 D1 -0.02439 0.00008 0.00299 0.02207 0.02503 0.00064 D2 3.13088 0.00009 0.00337 0.03428 0.03767 -3.11463 D3 -3.11414 0.00003 -0.00017 0.00931 0.00912 -3.10503 D4 0.04113 0.00004 0.00021 0.02152 0.02176 0.06289 D5 -1.69256 0.00017 -0.08355 -0.25788 -0.34145 -2.03401 D6 1.42570 -0.00073 -0.08265 -0.27834 -0.36097 1.06473 D7 1.40120 0.00020 -0.08064 -0.24615 -0.32681 1.07439 D8 -1.76373 -0.00070 -0.07974 -0.26661 -0.34632 -2.11006 D9 2.44954 -0.00003 -0.09978 -0.22566 -0.32542 2.12411 D10 -0.71324 -0.00039 -0.09723 -0.23009 -0.32728 -1.04053 D11 -0.67907 -0.00002 -0.09945 -0.21416 -0.31364 -0.99271 D12 2.44133 -0.00038 -0.09690 -0.21858 -0.31550 2.12583 D13 0.01073 0.00009 0.00180 0.00608 0.00789 0.01862 D14 3.12785 0.00049 -0.00728 0.01861 0.01133 3.13918 D15 3.12973 -0.00030 0.00442 0.00110 0.00551 3.13524 D16 -0.03633 0.00010 -0.00466 0.01362 0.00895 -0.02738 D17 -1.59723 -0.00025 0.21849 0.69265 0.91110 -0.68613 D18 1.54932 0.00012 0.22314 0.72624 0.94941 2.49873 D19 1.52219 0.00010 0.21024 0.70386 0.91407 2.43626 D20 -1.61444 0.00047 0.21490 0.73745 0.95238 -0.66206 D21 0.08954 0.00022 0.02902 0.09179 0.12085 0.21039 D22 -3.07285 -0.00058 0.02976 0.07347 0.10318 -2.96967 D23 3.09667 -0.00009 -0.00435 -0.01971 -0.02398 3.07269 D24 -0.04037 0.00025 -0.00008 0.01113 0.01096 -0.02940 D25 0.90551 0.00028 -0.11858 -0.28826 -0.40690 0.49861 D26 2.96503 0.00018 -0.12064 -0.28310 -0.40385 2.56118 D27 -1.26422 0.00031 -0.12498 -0.29087 -0.41568 -1.67990 D28 -3.14074 -0.00004 -0.00073 -0.00412 -0.00485 3.13759 D29 -1.06499 0.00004 -0.00101 -0.00371 -0.00471 -1.06970 D30 1.06050 -0.00004 -0.00036 -0.00236 -0.00272 1.05777 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 1.860681 0.001800 NO RMS Displacement 0.542964 0.001200 NO Predicted change in Energy=-3.977715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016143 0.952573 -1.077780 2 1 0 -3.092484 0.779914 -1.005436 3 6 0 -1.242211 1.086346 -0.000646 4 1 0 -1.672261 1.025090 1.007045 5 6 0 0.201329 1.351219 -0.013908 6 1 0 0.493959 2.262877 0.512019 7 6 0 1.086009 0.539494 -0.591820 8 1 0 0.806447 -0.387275 -1.121320 9 6 0 -1.505217 0.978076 -2.471843 10 6 0 2.544671 0.823183 -0.599354 11 8 0 -0.716041 0.201528 -2.956478 12 8 0 -2.001787 1.943470 -3.323521 13 8 0 3.126109 1.871058 -0.741590 14 8 0 3.202768 -0.377693 -0.462212 15 6 0 4.654373 -0.341342 -0.533555 16 1 0 4.922317 -1.394793 -0.394796 17 1 0 4.964180 0.033794 -1.514146 18 1 0 5.048355 0.292066 0.267223 19 6 0 -2.780186 3.036242 -2.775095 20 1 0 -2.507827 3.278630 -1.746654 21 1 0 -2.505720 3.860568 -3.447912 22 1 0 -3.840966 2.780146 -2.874903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092499 0.000000 3 C 1.333073 2.127678 0.000000 4 H 2.114240 2.475323 1.097332 0.000000 5 C 2.491571 3.486936 1.467700 2.158482 0.000000 6 H 3.247302 4.167064 2.159013 2.543556 1.092406 7 C 3.167040 4.205792 2.463563 3.224938 1.332494 8 H 3.124756 4.071538 2.761244 3.559312 2.148230 9 C 1.484960 2.170031 2.487511 3.483214 3.015457 10 C 4.587664 5.651928 3.842940 4.517057 2.472412 11 O 2.404962 3.128670 3.129968 4.159583 3.289693 12 O 2.454676 2.813717 3.514700 4.439123 4.019704 13 O 5.234443 6.319106 4.499665 5.176653 3.058446 14 O 5.420845 6.423810 4.702584 5.281328 3.492671 15 C 6.816611 7.841791 6.090320 6.653336 4.792118 16 H 7.356550 8.327020 6.656787 7.163061 5.474796 17 H 7.054040 8.107115 6.474399 7.168083 5.164404 18 H 7.221664 8.254145 6.346168 6.800833 4.969356 19 C 2.793978 2.884482 3.723577 4.424570 4.399192 20 H 2.469754 2.671107 3.075132 3.655061 3.749246 21 H 3.783338 3.974973 4.601783 5.346142 5.041560 22 H 3.146372 2.838321 4.228929 4.780484 5.154345 6 7 8 9 10 6 H 0.000000 7 C 2.130500 0.000000 8 H 3.128698 1.103370 0.000000 9 C 3.814557 3.231299 3.005310 0.000000 10 C 2.741038 1.486012 2.181532 4.464505 0.000000 11 O 4.212330 2.992192 2.456108 1.208593 4.071208 12 O 4.587171 4.355207 4.262422 1.379827 5.417233 13 O 2.941644 2.440799 3.259616 5.023979 1.206790 14 O 3.906325 2.310562 2.485331 5.295456 1.376227 15 C 5.018389 3.675934 3.892829 6.590780 2.410662 16 H 5.814741 4.300877 4.299223 7.159457 3.257984 17 H 5.390457 4.018286 4.197422 6.607719 2.704441 18 H 4.968555 4.061940 4.514791 7.135993 2.702123 19 C 4.703535 5.093909 5.226794 2.439991 6.163245 20 H 3.891539 4.663922 4.981397 2.612216 5.733520 21 H 5.218404 5.664567 5.867508 3.203510 6.545720 22 H 5.525431 5.874358 5.891185 2.977522 7.055792 11 12 13 14 15 11 O 0.000000 12 O 2.195956 0.000000 13 O 4.738688 5.741683 0.000000 14 O 4.681231 6.376698 2.267335 0.000000 15 C 5.916639 7.570254 2.696958 1.453812 0.000000 16 H 6.395431 8.225852 3.743316 1.998972 1.095814 17 H 5.862880 7.446166 2.711252 2.092477 1.094653 18 H 6.605202 8.082393 2.684390 2.094479 1.094381 19 C 3.511296 1.449423 6.354299 7.266369 8.467895 20 H 3.760682 2.127261 5.893440 6.901404 8.116213 21 H 4.102808 1.986124 6.557425 7.711297 8.798663 22 H 4.052294 2.069750 7.342860 8.087473 9.348604 16 17 18 19 20 16 H 0.000000 17 H 1.815367 0.000000 18 H 1.816493 1.801962 0.000000 19 C 9.199372 8.401184 8.835851 0.000000 20 H 8.881185 8.149473 8.370851 1.091157 0.000000 21 H 9.597712 8.612959 9.143330 1.098876 1.798037 22 H 10.018791 9.323342 9.751078 1.095810 1.816230 21 22 21 H 0.000000 22 H 1.810672 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 2.140907 0.927104 -0.720980 2 1 0 3.063675 1.294340 -1.176161 3 6 0 1.140242 1.740683 -0.383572 4 1 0 1.216517 2.821493 -0.557263 5 6 0 -0.113993 1.330713 0.259047 6 1 0 -0.307426 1.820421 1.216188 7 6 0 -0.960840 0.458089 -0.285854 8 1 0 -0.782208 -0.040026 -1.254048 9 6 0 2.097387 -0.548497 -0.560310 10 6 0 -2.225869 0.050703 0.378954 11 8 0 1.319231 -1.301659 -1.096890 12 8 0 3.057060 -1.139489 0.235729 13 8 0 -2.448743 -0.169642 1.544337 14 8 0 -3.179343 -0.105436 -0.601102 15 6 0 -4.482067 -0.591429 -0.176498 16 1 0 -5.039848 -0.621108 -1.119264 17 1 0 -4.375615 -1.586407 0.267297 18 1 0 -4.922564 0.108745 0.540015 19 6 0 3.887149 -0.303301 1.079869 20 1 0 3.389720 0.617955 1.387237 21 1 0 4.048581 -0.958553 1.947114 22 1 0 4.826025 -0.111437 0.548362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0138487 0.3916981 0.3801926 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 403.9732051829 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963611 0.266690 -0.017777 0.003737 Ang= 31.01 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) = -0.213915945089 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9945 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 -0.001595062 0.000288718 -0.002758607 2 1 -0.000514112 -0.000675311 0.000398418 3 6 -0.000715970 -0.000174460 0.002883440 4 1 -0.000520069 -0.000023191 0.000949055 5 6 -0.000670772 0.000476007 0.000705448 6 1 0.001962125 0.002359818 0.000855398 7 6 0.004558433 -0.003258614 -0.001598024 8 1 -0.000634478 0.001540061 0.000193938 9 6 0.002355142 -0.004443185 0.001047692 10 6 -0.004772958 -0.001414585 -0.002650141 11 8 -0.002364762 0.001340789 -0.000985440 12 8 0.000369196 0.001488835 0.001830815 13 8 0.001254649 0.001545370 0.001810421 14 8 0.002249428 -0.000405677 0.000088159 15 6 -0.000428853 -0.000160193 0.000673566 16 1 0.000050037 0.000259208 -0.000044359 17 1 -0.000236145 0.000043674 0.000001775 18 1 -0.000143849 -0.000046409 -0.000128221 19 6 -0.000121447 0.000028414 -0.003753079 20 1 0.000168023 -0.000095337 0.000082576 21 1 -0.001396387 0.001605895 -0.000095686 22 1 0.001147832 -0.000279825 0.000492855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004772958 RMS 0.001628892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006058212 RMS 0.001509262 Search for a local minimum. Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -1.05D-04 DEPred=-3.98D-04 R= 2.63D-01 Trust test= 2.63D-01 RLast= 2.21D+00 DXMaxT set to 1.30D+00 ITU= 0 1 1 1 0 -1 1 0 1 0 -1 1 1 1 0 -1 1 1 0 -1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00295 0.00438 0.00821 0.01165 Eigenvalues --- 0.01291 0.01296 0.01574 0.01603 0.02108 Eigenvalues --- 0.02248 0.02662 0.02944 0.05251 0.06035 Eigenvalues --- 0.10363 0.10421 0.10930 0.11056 0.14101 Eigenvalues --- 0.15542 0.15679 0.15991 0.16001 0.16042 Eigenvalues --- 0.16080 0.16098 0.16353 0.17508 0.19869 Eigenvalues --- 0.20746 0.21884 0.22729 0.23523 0.25260 Eigenvalues --- 0.25615 0.26115 0.28585 0.31082 0.32915 Eigenvalues --- 0.36092 0.36737 0.36868 0.37208 0.37227 Eigenvalues --- 0.37237 0.37247 0.37265 0.37431 0.38538 Eigenvalues --- 0.39671 0.41395 0.42732 0.45960 0.50538 Eigenvalues --- 0.54232 0.58274 0.81920 0.84741 0.92394 RFO step: Lambda=-4.98032829D-04 EMin= 2.16902430D-04 Quartic linear search produced a step of -0.36230. Iteration 1 RMS(Cart)= 0.15692107 RMS(Int)= 0.00965216 Iteration 2 RMS(Cart)= 0.01839483 RMS(Int)= 0.00013597 Iteration 3 RMS(Cart)= 0.00023040 RMS(Int)= 0.00002630 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06452 0.00064 0.00214 -0.00233 -0.00019 2.06433 R2 2.51914 0.00423 0.00210 -0.00198 0.00012 2.51926 R3 2.80617 0.00134 -0.00093 0.00045 -0.00048 2.80569 R4 2.07366 0.00108 0.00206 -0.00178 0.00028 2.07394 R5 2.77355 0.00331 0.00049 0.00014 0.00064 2.77419 R6 2.06435 0.00291 0.00383 -0.00059 0.00323 2.06758 R7 2.51805 0.00313 0.00218 0.00057 0.00274 2.52079 R8 2.08507 -0.00123 -0.00190 -0.00141 -0.00332 2.08175 R9 2.80816 -0.00202 -0.00208 -0.00289 -0.00497 2.80319 R10 2.28391 -0.00201 -0.00095 0.00137 0.00042 2.28433 R11 2.60749 0.00275 0.00157 -0.00184 -0.00027 2.60723 R12 2.28050 0.00173 -0.00049 0.00337 0.00288 2.28338 R13 2.60069 0.00104 0.00067 0.00380 0.00448 2.60517 R14 2.73901 -0.00018 -0.00218 0.00127 -0.00091 2.73810 R15 2.74731 -0.00078 0.00010 -0.00192 -0.00182 2.74549 R16 2.07079 -0.00024 -0.00026 -0.00047 -0.00073 2.07006 R17 2.06860 -0.00005 0.00015 -0.00047 -0.00032 2.06827 R18 2.06808 -0.00017 -0.00020 0.00038 0.00017 2.06826 R19 2.06199 0.00010 0.00118 0.00033 0.00151 2.06349 R20 2.07657 0.00091 0.00032 -0.00170 -0.00137 2.07520 R21 2.07078 -0.00109 -0.00134 -0.00036 -0.00170 2.06908 A1 2.13451 -0.00087 -0.00313 -0.00169 -0.00483 2.12968 A2 1.98653 -0.00019 -0.00558 0.00558 -0.00001 1.98652 A3 2.16165 0.00103 0.00852 -0.00415 0.00436 2.16601 A4 2.10467 -0.00026 -0.00500 -0.00146 -0.00646 2.09822 A5 2.19175 0.00035 0.00498 0.00556 0.01054 2.20230 A6 1.98649 -0.00009 0.00009 -0.00413 -0.00403 1.98246 A7 1.99295 0.00091 0.00190 -0.00449 -0.00262 1.99033 A8 2.14955 0.00076 0.00597 0.00961 0.01555 2.16510 A9 2.14045 -0.00166 -0.00786 -0.00545 -0.01334 2.12710 A10 2.15506 0.00034 0.00264 0.00303 0.00564 2.16071 A11 2.13840 -0.00262 -0.00033 -0.00625 -0.00661 2.13179 A12 1.98955 0.00227 -0.00233 0.00348 0.00112 1.99068 A13 2.20195 0.00061 0.00223 -0.00436 -0.00215 2.19980 A14 2.05742 0.00253 0.00006 0.01412 0.01416 2.07159 A15 2.02308 -0.00317 -0.00210 -0.01053 -0.01265 2.01044 A16 2.26439 -0.00042 -0.00396 -0.00097 -0.00488 2.25950 A17 1.87790 0.00211 0.00570 0.00515 0.01089 1.88879 A18 2.14008 -0.00161 -0.00145 -0.00414 -0.00554 2.13454 A19 2.07969 0.00606 0.00196 0.01123 0.01320 2.09289 A20 2.03841 -0.00074 -0.00082 -0.00243 -0.00324 2.03517 A21 1.78636 0.00029 0.00019 0.00282 0.00300 1.78936 A22 1.91253 -0.00040 0.00001 -0.00172 -0.00171 1.91082 A23 1.91561 -0.00011 -0.00023 -0.00037 -0.00060 1.91501 A24 1.95377 0.00007 -0.00013 0.00039 0.00025 1.95402 A25 1.95598 0.00005 0.00067 -0.00103 -0.00036 1.95561 A26 1.93397 0.00009 -0.00047 0.00003 -0.00044 1.93353 A27 1.97149 -0.00065 -0.01199 -0.00920 -0.02117 1.95032 A28 1.77191 0.00324 0.00249 0.00680 0.00925 1.78116 A29 1.88516 -0.00105 0.00792 0.01417 0.02207 1.90723 A30 1.92634 -0.00034 0.00247 -0.00274 -0.00026 1.92609 A31 1.95993 -0.00027 -0.00051 -0.00444 -0.00492 1.95501 A32 1.94049 -0.00067 -0.00014 -0.00337 -0.00360 1.93690 D1 0.00064 0.00022 -0.00907 0.01453 0.00548 0.00612 D2 -3.11463 0.00001 -0.01365 0.01643 0.00279 -3.11184 D3 -3.10503 0.00111 -0.00330 0.02338 0.02007 -3.08495 D4 0.06289 0.00089 -0.00788 0.02528 0.01738 0.08027 D5 -2.03401 0.00117 0.12371 -0.00454 0.11920 -1.91481 D6 1.06473 0.00019 0.13078 -0.02763 0.10315 1.16788 D7 1.07439 0.00034 0.11840 -0.01283 0.10558 1.17997 D8 -2.11006 -0.00064 0.12547 -0.03592 0.08953 -2.02053 D9 2.12411 0.00082 0.11790 -0.03175 0.08618 2.21029 D10 -1.04053 0.00109 0.11858 -0.04759 0.07094 -0.96959 D11 -0.99271 0.00062 0.11363 -0.02999 0.08369 -0.90903 D12 2.12583 0.00089 0.11431 -0.04583 0.06845 2.19429 D13 0.01862 0.00077 -0.00286 0.00191 -0.00099 0.01763 D14 3.13918 0.00046 -0.00411 0.01777 0.01365 -3.13035 D15 3.13524 0.00110 -0.00200 -0.01521 -0.01719 3.11805 D16 -0.02738 0.00078 -0.00324 0.00065 -0.00255 -0.02993 D17 -0.68613 0.00170 -0.33010 0.11711 -0.21296 -0.89909 D18 2.49873 -0.00037 -0.34398 0.11615 -0.22782 2.27091 D19 2.43626 0.00140 -0.33117 0.13160 -0.19958 2.23669 D20 -0.66206 -0.00068 -0.34505 0.13064 -0.21444 -0.87650 D21 0.21039 -0.00001 -0.04379 0.04192 -0.00190 0.20849 D22 -2.96967 -0.00082 -0.03738 0.02128 -0.01607 -2.98573 D23 3.07269 0.00142 0.00869 0.02027 0.02893 3.10162 D24 -0.02940 -0.00049 -0.00397 0.01932 0.01537 -0.01403 D25 0.49861 -0.00003 0.14742 0.05977 0.20717 0.70578 D26 2.56118 0.00119 0.14632 0.05633 0.20257 2.76374 D27 -1.67990 0.00155 0.15060 0.06132 0.21202 -1.46788 D28 3.13759 0.00003 0.00176 -0.00262 -0.00086 3.13673 D29 -1.06970 0.00009 0.00171 -0.00146 0.00025 -1.06946 D30 1.05777 -0.00013 0.00099 -0.00277 -0.00178 1.05599 Item Value Threshold Converged? Maximum Force 0.006058 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.596495 0.001800 NO RMS Displacement 0.167732 0.001200 NO Predicted change in Energy=-5.163392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062952 0.893896 -1.068211 2 1 0 -3.136399 0.724970 -0.956365 3 6 0 -1.252758 1.013176 -0.016255 4 1 0 -1.654835 0.936963 1.002073 5 6 0 0.191037 1.275287 -0.059637 6 1 0 0.506815 2.131831 0.543447 7 6 0 1.066689 0.524386 -0.729557 8 1 0 0.786473 -0.356772 -1.328387 9 6 0 -1.602895 0.913322 -2.479706 10 6 0 2.520214 0.820486 -0.733003 11 8 0 -0.926977 0.068683 -3.019108 12 8 0 -2.019743 1.942827 -3.298172 13 8 0 3.092460 1.855642 -0.979995 14 8 0 3.197322 -0.340421 -0.425838 15 6 0 4.648352 -0.267800 -0.429688 16 1 0 4.937976 -1.288547 -0.157381 17 1 0 4.997600 0.003388 -1.430875 18 1 0 4.983408 0.465614 0.310389 19 6 0 -2.667358 3.105090 -2.724438 20 1 0 -2.192175 3.413343 -1.790872 21 1 0 -2.508533 3.863559 -3.502534 22 1 0 -3.734048 2.896248 -2.592571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092398 0.000000 3 C 1.333136 2.124846 0.000000 4 H 2.110566 2.464843 1.097482 0.000000 5 C 2.498630 3.489814 1.468036 2.156140 0.000000 6 H 3.276221 4.183503 2.158877 2.512126 1.094117 7 C 3.169523 4.213979 2.475389 3.251993 1.333945 8 H 3.122673 4.086256 2.785123 3.614523 2.151252 9 C 1.484705 2.169718 2.490212 3.482247 3.034131 10 C 4.595995 5.661827 3.845280 4.522731 2.466846 11 O 2.403626 3.093083 3.164700 4.177749 3.385900 12 O 2.464721 2.866035 3.496212 4.431369 3.977596 13 O 5.245094 6.330692 4.529842 5.225838 3.098729 14 O 5.441201 6.444575 4.669390 5.216711 3.432545 15 C 6.840969 7.865452 6.052679 6.575071 4.731354 16 H 7.389565 8.359914 6.606288 7.054246 5.395946 17 H 7.125724 8.179718 6.487511 7.144627 5.157622 18 H 7.192716 8.222116 6.268675 6.690805 4.874352 19 C 2.828033 3.001842 3.702897 4.428641 4.315063 20 H 2.624224 2.969059 3.129309 3.771172 3.639803 21 H 3.865666 4.089980 4.675018 5.439233 5.083343 22 H 3.020869 2.783667 4.042297 4.591666 4.944650 6 7 8 9 10 6 H 0.000000 7 C 2.125530 0.000000 8 H 3.126518 1.101615 0.000000 9 C 3.882666 3.215738 2.940707 0.000000 10 C 2.720796 1.483383 2.178595 4.478797 0.000000 11 O 4.359373 3.069920 2.444476 1.208815 4.204118 12 O 4.601875 4.258617 4.128324 1.379685 5.333944 13 O 3.013755 2.436947 3.214612 5.018313 1.208313 14 O 3.780261 2.319426 2.574307 5.369575 1.378597 15 C 4.884419 3.680461 3.966066 6.683989 2.409426 16 H 5.641395 4.312886 4.412985 7.281787 3.259591 17 H 5.347464 4.026829 4.227743 6.744966 2.700392 18 H 4.782309 4.052855 4.579974 7.166900 2.698504 19 C 4.658506 4.958092 5.085508 2.448841 6.008006 20 H 3.791552 4.482483 4.827008 2.659295 5.481662 21 H 5.334901 5.623316 5.778856 3.251193 6.497607 22 H 5.329527 5.669534 5.710990 2.913168 6.847086 11 12 13 14 15 11 O 0.000000 12 O 2.187334 0.000000 13 O 4.848410 5.613926 0.000000 14 O 4.888994 6.378189 2.267329 0.000000 15 C 6.156510 7.588054 2.689358 1.452851 0.000000 16 H 6.665526 8.289524 3.737453 2.000222 1.095426 17 H 6.134115 7.516071 2.695125 2.090288 1.094483 18 H 6.795274 8.015485 2.678237 2.093280 1.094474 19 C 3.512196 1.448942 6.146519 7.179804 8.376268 20 H 3.781010 2.112843 5.568781 6.708260 7.886473 21 H 4.139577 1.992459 6.462666 7.726338 8.816548 22 H 4.007081 2.084640 7.091155 7.950764 9.217044 16 17 18 19 20 16 H 0.000000 17 H 1.815059 0.000000 18 H 1.816027 1.801625 0.000000 19 C 9.150679 8.369315 8.643565 0.000000 20 H 8.695696 7.965568 8.037002 1.091954 0.000000 21 H 9.653225 8.691072 9.067171 1.098150 1.797933 22 H 9.932103 9.271454 9.504167 1.094912 1.813141 21 22 21 H 0.000000 22 H 1.807100 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 2.147512 1.102062 -0.512650 2 1 0 3.062369 1.591981 -0.853748 3 6 0 1.115138 1.791770 -0.027101 4 1 0 1.162609 2.886437 0.035490 5 6 0 -0.138797 1.227810 0.487415 6 1 0 -0.399946 1.566967 1.494324 7 6 0 -0.930297 0.409318 -0.207573 8 1 0 -0.709256 0.065428 -1.230528 9 6 0 2.150217 -0.370712 -0.700480 10 6 0 -2.196799 -0.125331 0.349694 11 8 0 1.480826 -0.987447 -1.495960 12 8 0 3.032234 -1.131214 0.039258 13 8 0 -2.396325 -0.688750 1.399822 14 8 0 -3.198155 0.088735 -0.573340 15 6 0 -4.517126 -0.415242 -0.231143 16 1 0 -5.116340 -0.121581 -1.099856 17 1 0 -4.473121 -1.502436 -0.112968 18 1 0 -4.867266 0.061629 0.689655 19 6 0 3.743274 -0.535001 1.152085 20 1 0 3.101630 0.132166 1.731346 21 1 0 4.015832 -1.415899 1.748463 22 1 0 4.636110 -0.023324 0.778102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9630968 0.3917102 0.3838330 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 403.7426614881 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992747 -0.120129 0.004025 -0.002285 Ang= -13.81 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) = -0.214339386199 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9945 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 -0.000497055 0.001217950 -0.003205956 2 1 -0.000763773 -0.000303240 -0.000162646 3 6 0.000449526 -0.000250306 0.002332064 4 1 -0.000479591 0.000247671 0.001178069 5 6 0.000134521 -0.000350505 0.000642923 6 1 0.001089395 0.002150626 0.000443195 7 6 0.001528509 -0.002454478 -0.000926454 8 1 -0.001135116 0.000922391 -0.000173653 9 6 0.000538692 -0.003824573 -0.000055020 10 6 -0.000189501 0.000289625 -0.001761288 11 8 -0.000946047 0.000952596 0.000272314 12 8 -0.000064408 0.003311297 0.000677547 13 8 -0.000126824 -0.000701095 0.001669204 14 8 -0.000150374 0.000697670 -0.000023759 15 6 0.000074173 0.000174265 0.000237469 16 1 -0.000128045 0.000069702 -0.000030325 17 1 0.000100816 0.000049762 -0.000145528 18 1 -0.000051540 -0.000082519 -0.000112037 19 6 -0.000316392 -0.001479045 -0.000408743 20 1 0.000250410 -0.000334168 0.000292980 21 1 -0.000412826 0.000501638 -0.000663489 22 1 0.001095449 -0.000805263 -0.000076867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003824573 RMS 0.001093346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003374005 RMS 0.000954668 Search for a local minimum. Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 DE= -4.23D-04 DEPred=-5.16D-04 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 2.1826D+00 1.8622D+00 Trust test= 8.20D-01 RLast= 6.21D-01 DXMaxT set to 1.86D+00 ITU= 1 0 1 1 1 0 -1 1 0 1 0 -1 1 1 1 0 -1 1 1 0 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00326 0.00413 0.00780 0.01248 Eigenvalues --- 0.01295 0.01364 0.01560 0.01640 0.02112 Eigenvalues --- 0.02271 0.02529 0.02690 0.04646 0.05825 Eigenvalues --- 0.10230 0.10391 0.10881 0.11043 0.14720 Eigenvalues --- 0.15330 0.15703 0.15866 0.16000 0.16001 Eigenvalues --- 0.16044 0.16177 0.16248 0.17333 0.19152 Eigenvalues --- 0.20929 0.21622 0.22736 0.23506 0.25097 Eigenvalues --- 0.25279 0.26008 0.28591 0.32210 0.34406 Eigenvalues --- 0.35897 0.36472 0.36816 0.37099 0.37225 Eigenvalues --- 0.37228 0.37239 0.37253 0.37290 0.38528 Eigenvalues --- 0.39598 0.41405 0.42700 0.44282 0.50297 Eigenvalues --- 0.54261 0.59790 0.80231 0.83669 0.92212 RFO step: Lambda=-8.27973286D-04 EMin= 3.16263072D-04 Quartic linear search produced a step of -0.06538. Iteration 1 RMS(Cart)= 0.08875129 RMS(Int)= 0.00357021 Iteration 2 RMS(Cart)= 0.00456642 RMS(Int)= 0.00005668 Iteration 3 RMS(Cart)= 0.00001369 RMS(Int)= 0.00005613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06433 0.00078 0.00001 0.00044 0.00045 2.06478 R2 2.51926 0.00337 -0.00001 0.00548 0.00547 2.52473 R3 2.80569 -0.00001 0.00003 -0.00023 -0.00020 2.80549 R4 2.07394 0.00125 -0.00002 0.00089 0.00087 2.07481 R5 2.77419 0.00127 -0.00004 -0.00001 -0.00006 2.77413 R6 2.06758 0.00224 -0.00021 0.00641 0.00620 2.07378 R7 2.52079 0.00117 -0.00018 0.00509 0.00491 2.52570 R8 2.08175 -0.00035 0.00022 -0.00363 -0.00342 2.07833 R9 2.80319 -0.00036 0.00032 0.00356 0.00389 2.80708 R10 2.28433 -0.00132 -0.00003 -0.00360 -0.00363 2.28070 R11 2.60723 0.00083 0.00002 0.00985 0.00987 2.61710 R12 2.28338 -0.00100 -0.00019 0.00064 0.00045 2.28383 R13 2.60517 -0.00086 -0.00029 0.00243 0.00214 2.60731 R14 2.73810 -0.00231 0.00006 -0.00366 -0.00360 2.73450 R15 2.74549 0.00001 0.00012 -0.00002 0.00010 2.74559 R16 2.07006 -0.00011 0.00005 -0.00093 -0.00089 2.06917 R17 2.06827 0.00018 0.00002 0.00062 0.00064 2.06891 R18 2.06826 -0.00015 -0.00001 -0.00051 -0.00052 2.06773 R19 2.06349 0.00027 -0.00010 0.00019 0.00009 2.06359 R20 2.07520 0.00076 0.00009 0.00365 0.00374 2.07895 R21 2.06908 -0.00092 0.00011 -0.00301 -0.00290 2.06619 A1 2.12968 0.00031 0.00032 -0.00304 -0.00273 2.12694 A2 1.98652 -0.00020 0.00000 -0.00120 -0.00121 1.98531 A3 2.16601 -0.00012 -0.00029 0.00387 0.00358 2.16959 A4 2.09822 0.00105 0.00042 0.00160 0.00202 2.10024 A5 2.20230 -0.00199 -0.00069 -0.00184 -0.00254 2.19976 A6 1.98246 0.00095 0.00026 0.00034 0.00060 1.98306 A7 1.99033 0.00149 0.00017 0.00638 0.00633 1.99667 A8 2.16510 -0.00185 -0.00102 -0.00095 -0.00218 2.16292 A9 2.12710 0.00039 0.00087 -0.00415 -0.00350 2.12360 A10 2.16071 -0.00067 -0.00037 -0.00289 -0.00333 2.15738 A11 2.13179 -0.00112 0.00043 -0.01605 -0.01569 2.11610 A12 1.99068 0.00179 -0.00007 0.01882 0.01867 2.00935 A13 2.19980 0.00128 0.00014 0.01066 0.01079 2.21059 A14 2.07159 -0.00184 -0.00093 -0.00480 -0.00574 2.06585 A15 2.01044 0.00057 0.00083 -0.00635 -0.00553 2.00491 A16 2.25950 0.00033 0.00032 -0.00146 -0.00123 2.25827 A17 1.88879 0.00043 -0.00071 0.00819 0.00739 1.89618 A18 2.13454 -0.00074 0.00036 -0.00609 -0.00582 2.12872 A19 2.09289 -0.00176 -0.00086 -0.00686 -0.00772 2.08517 A20 2.03517 -0.00036 0.00021 -0.00045 -0.00024 2.03492 A21 1.78936 -0.00018 -0.00020 0.00147 0.00127 1.79063 A22 1.91082 0.00010 0.00011 0.00109 0.00120 1.91202 A23 1.91501 0.00000 0.00004 -0.00100 -0.00096 1.91405 A24 1.95402 0.00003 -0.00002 -0.00098 -0.00100 1.95302 A25 1.95561 0.00006 0.00002 -0.00001 0.00002 1.95563 A26 1.93353 -0.00002 0.00003 -0.00042 -0.00039 1.93313 A27 1.95032 -0.00039 0.00138 0.00407 0.00540 1.95572 A28 1.78116 0.00076 -0.00060 0.01330 0.01267 1.79384 A29 1.90723 -0.00159 -0.00144 -0.01656 -0.01801 1.88922 A30 1.92609 0.00058 0.00002 0.00464 0.00458 1.93067 A31 1.95501 0.00035 0.00032 -0.00233 -0.00204 1.95296 A32 1.93690 0.00029 0.00024 -0.00204 -0.00178 1.93512 D1 0.00612 0.00010 -0.00036 0.00049 0.00014 0.00626 D2 -3.11184 -0.00020 -0.00018 -0.00527 -0.00545 -3.11729 D3 -3.08495 0.00049 -0.00131 0.01009 0.00878 -3.07617 D4 0.08027 0.00019 -0.00114 0.00433 0.00319 0.08346 D5 -1.91481 0.00002 -0.00779 0.05248 0.04470 -1.87011 D6 1.16788 0.00022 -0.00674 0.04156 0.03481 1.20269 D7 1.17997 -0.00032 -0.00690 0.04352 0.03663 1.21659 D8 -2.02053 -0.00013 -0.00585 0.03261 0.02674 -1.99379 D9 2.21029 0.00054 -0.00563 0.00716 0.00147 2.21176 D10 -0.96959 0.00132 -0.00464 0.04468 0.04010 -0.92949 D11 -0.90903 0.00026 -0.00547 0.00171 -0.00381 -0.91283 D12 2.19429 0.00103 -0.00448 0.03924 0.03482 2.22910 D13 0.01763 0.00052 0.00006 0.01296 0.01301 0.03064 D14 -3.13035 -0.00008 -0.00089 -0.01014 -0.01092 -3.14128 D15 3.11805 0.00137 0.00112 0.05354 0.05455 -3.11058 D16 -0.02993 0.00077 0.00017 0.03044 0.03062 0.00068 D17 -0.89909 0.00135 0.01392 0.12030 0.13430 -0.76479 D18 2.27091 0.00029 0.01489 0.09479 0.10974 2.38065 D19 2.23669 0.00079 0.01305 0.09922 0.11221 2.34890 D20 -0.87650 -0.00026 0.01402 0.07371 0.08766 -0.78884 D21 0.20849 -0.00108 0.00012 -0.06926 -0.06917 0.13932 D22 -2.98573 -0.00087 0.00105 -0.07844 -0.07736 -3.06309 D23 3.10162 0.00054 -0.00189 0.00872 0.00680 3.10842 D24 -0.01403 -0.00045 -0.00101 -0.01465 -0.01564 -0.02967 D25 0.70578 -0.00015 -0.01354 -0.01024 -0.02382 0.68196 D26 2.76374 0.00079 -0.01324 0.00453 -0.00862 2.75512 D27 -1.46788 0.00083 -0.01386 0.00192 -0.01199 -1.47987 D28 3.13673 -0.00001 0.00006 -0.00111 -0.00106 3.13567 D29 -1.06946 -0.00002 -0.00002 -0.00098 -0.00099 -1.07045 D30 1.05599 0.00002 0.00012 -0.00144 -0.00133 1.05467 Item Value Threshold Converged? Maximum Force 0.003374 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.371946 0.001800 NO RMS Displacement 0.089712 0.001200 NO Predicted change in Energy=-4.423671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.064294 0.914147 -1.051901 2 1 0 -3.141362 0.759387 -0.952764 3 6 0 -1.270498 1.052033 0.013865 4 1 0 -1.690068 1.006150 1.027440 5 6 0 0.177598 1.291486 -0.013027 6 1 0 0.504242 2.161046 0.571310 7 6 0 1.047174 0.530495 -0.684651 8 1 0 0.752372 -0.330360 -1.302386 9 6 0 -1.582287 0.881677 -2.455700 10 6 0 2.502523 0.827625 -0.670262 11 8 0 -0.944295 0.000505 -2.978284 12 8 0 -1.947137 1.916472 -3.300718 13 8 0 3.069778 1.888791 -0.783169 14 8 0 3.192566 -0.355322 -0.502551 15 6 0 4.642862 -0.268418 -0.506222 16 1 0 4.944858 -1.309831 -0.353948 17 1 0 4.984245 0.118756 -1.471719 18 1 0 4.975037 0.379255 0.310753 19 6 0 -2.629338 3.071621 -2.758368 20 1 0 -2.232091 3.362192 -1.783568 21 1 0 -2.423687 3.849946 -3.508173 22 1 0 -3.698526 2.847516 -2.712637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092637 0.000000 3 C 1.336032 2.126063 0.000000 4 H 2.114751 2.467459 1.097943 0.000000 5 C 2.499545 3.490234 1.468007 2.156888 0.000000 6 H 3.284349 4.192598 2.165724 2.521277 1.097397 7 C 3.156468 4.203345 2.476192 3.263433 1.336544 8 H 3.089522 4.058442 2.781282 3.630408 2.150163 9 C 1.484599 2.168983 2.494991 3.487030 3.038386 10 C 4.583552 5.651363 3.841103 4.526796 2.460163 11 O 2.408337 3.083138 3.188271 4.196823 3.423161 12 O 2.464865 2.877135 3.491641 4.430319 3.964092 13 O 5.232670 6.315265 4.491484 5.168510 3.051983 14 O 5.435799 6.447008 4.708107 5.294770 3.470107 15 C 6.832435 7.864473 6.081275 6.639477 4.755537 16 H 7.386570 8.368225 6.659154 7.162000 5.441493 17 H 7.105687 8.167326 6.496136 7.181902 5.158191 18 H 7.189931 8.222950 6.288679 6.732775 4.894121 19 C 2.808202 2.978053 3.689235 4.413700 4.310994 20 H 2.560550 2.879514 3.080951 3.707626 3.637202 21 H 3.844652 4.073908 4.643588 5.403439 5.052568 22 H 3.027652 2.787089 4.068524 4.627387 4.973275 6 7 8 9 10 6 H 0.000000 7 C 2.128593 0.000000 8 H 3.127205 1.099807 0.000000 9 C 3.892708 3.189672 2.872247 0.000000 10 C 2.704189 1.485441 2.191697 4.458293 0.000000 11 O 4.400661 3.083438 2.407652 1.206893 4.229852 12 O 4.589300 4.210777 4.040908 1.384909 5.282458 13 O 2.913882 2.438361 3.250321 5.045131 1.208553 14 O 3.835670 2.328205 2.568055 5.305109 1.379728 15 C 4.918490 3.687692 3.971602 6.623871 2.410243 16 H 5.711581 4.322974 4.408609 7.198867 3.260946 17 H 5.330604 4.036030 4.259005 6.683533 2.702550 18 H 4.819821 4.054850 4.575660 7.134717 2.697545 19 C 4.662106 4.926902 5.012916 2.446176 5.977600 20 H 3.804697 4.469866 4.772159 2.650841 5.484528 21 H 5.297861 5.571167 5.694542 3.259796 6.438610 22 H 5.377621 5.657118 5.647849 2.899829 6.834052 11 12 13 14 15 11 O 0.000000 12 O 2.186455 0.000000 13 O 4.949438 5.613222 0.000000 14 O 4.834200 6.277526 2.264921 0.000000 15 C 6.115533 7.484053 2.684184 1.452902 0.000000 16 H 6.579228 8.160397 3.732470 2.000924 1.094957 17 H 6.118113 7.390608 2.696722 2.091447 1.094819 18 H 6.782308 7.957528 2.665591 2.092431 1.094198 19 C 3.509913 1.447035 6.146578 7.122304 8.313418 20 H 3.792980 2.114958 5.592989 6.699837 7.878954 21 H 4.157833 2.002113 6.438162 7.632846 8.712562 22 H 3.970116 2.068827 7.102953 7.913899 9.173661 16 17 18 19 20 16 H 0.000000 17 H 1.814338 0.000000 18 H 1.815420 1.801430 0.000000 19 C 9.074514 8.266894 8.631040 0.000000 20 H 8.682177 7.917868 8.076310 1.092003 0.000000 21 H 9.532464 8.540865 9.020587 1.100131 1.802463 22 H 9.876995 9.185669 9.511250 1.093379 1.810660 21 22 21 H 0.000000 22 H 1.806366 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 2.159916 0.959392 -0.714015 2 1 0 3.087293 1.350315 -1.139466 3 6 0 1.141646 1.759962 -0.386608 4 1 0 1.214836 2.843764 -0.546279 5 6 0 -0.129434 1.338529 0.214885 6 1 0 -0.395876 1.875180 1.134283 7 6 0 -0.915062 0.384175 -0.293393 8 1 0 -0.665930 -0.192760 -1.195975 9 6 0 2.126864 -0.521260 -0.611005 10 6 0 -2.191263 0.004883 0.365381 11 8 0 1.481467 -1.276968 -1.295812 12 8 0 2.966126 -1.136092 0.303103 13 8 0 -2.425101 -0.176820 1.537091 14 8 0 -3.163966 -0.132377 -0.603462 15 6 0 -4.480837 -0.545069 -0.149083 16 1 0 -5.056514 -0.573765 -1.080052 17 1 0 -4.413853 -1.531941 0.320202 18 1 0 -4.875502 0.193385 0.555328 19 6 0 3.712549 -0.325868 1.241346 20 1 0 3.124431 0.514570 1.615848 21 1 0 3.934744 -1.035167 2.052403 22 1 0 4.631884 0.006019 0.751294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9147243 0.3954621 0.3877990 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 404.0037222785 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993406 0.114622 0.001566 0.001906 Ang= 13.17 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) = -0.214816805484 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9945 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 0.002233596 0.000071412 0.000032555 2 1 -0.000700788 -0.000143104 -0.000209574 3 6 -0.000869774 -0.000842079 0.000096397 4 1 -0.000601307 0.000500925 0.000613052 5 6 0.001227648 0.000565346 -0.002358644 6 1 0.000509817 -0.000054098 0.000992528 7 6 0.001685587 0.001098860 -0.000234197 8 1 0.000050584 -0.000517197 0.000646469 9 6 -0.002977410 -0.000003480 -0.001847838 10 6 -0.000518789 -0.001791019 0.000151803 11 8 0.001209406 -0.000496033 0.000475461 12 8 0.001626483 0.001069584 0.002307878 13 8 -0.000386635 -0.000137812 0.000628325 14 8 -0.001589471 0.001044452 -0.000842643 15 6 0.000007454 0.000541724 0.000056992 16 1 -0.000243187 -0.000169352 0.000030202 17 1 -0.000082037 0.000021038 -0.000002791 18 1 0.000062792 0.000052346 0.000023726 19 6 -0.000724938 -0.000346258 -0.000885000 20 1 0.000548180 0.000184882 -0.000078306 21 1 0.000031981 -0.000804286 0.000108666 22 1 -0.000499193 0.000154151 0.000294939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002977410 RMS 0.000924030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002781460 RMS 0.000675714 Search for a local minimum. Step number 28 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 26 27 28 DE= -4.77D-04 DEPred=-4.42D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 3.1318D+00 8.2959D-01 Trust test= 1.08D+00 RLast= 2.77D-01 DXMaxT set to 1.86D+00 ITU= 1 1 0 1 1 1 0 -1 1 0 1 0 -1 1 1 1 0 -1 1 1 ITU= 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00279 0.00434 0.00616 0.01192 Eigenvalues --- 0.01295 0.01352 0.01567 0.01635 0.02088 Eigenvalues --- 0.02258 0.02535 0.03202 0.04809 0.05738 Eigenvalues --- 0.10385 0.10505 0.10902 0.11048 0.14730 Eigenvalues --- 0.15202 0.15686 0.15775 0.15999 0.16042 Eigenvalues --- 0.16045 0.16171 0.16281 0.17648 0.19356 Eigenvalues --- 0.20795 0.21639 0.22731 0.23478 0.25120 Eigenvalues --- 0.25374 0.26259 0.28594 0.32306 0.34526 Eigenvalues --- 0.35650 0.36308 0.36836 0.37081 0.37222 Eigenvalues --- 0.37238 0.37239 0.37259 0.37290 0.38563 Eigenvalues --- 0.39301 0.41311 0.42782 0.43853 0.51764 Eigenvalues --- 0.54268 0.61367 0.81202 0.85578 0.92639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-1.00560583D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17446 -0.17446 Iteration 1 RMS(Cart)= 0.13311174 RMS(Int)= 0.11767934 Iteration 2 RMS(Cart)= 0.11719004 RMS(Int)= 0.07411864 Iteration 3 RMS(Cart)= 0.12002238 RMS(Int)= 0.03068671 Iteration 4 RMS(Cart)= 0.08096411 RMS(Int)= 0.00318701 Iteration 5 RMS(Cart)= 0.00417005 RMS(Int)= 0.00007305 Iteration 6 RMS(Cart)= 0.00001172 RMS(Int)= 0.00007283 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 0.00069 0.00008 -0.00477 -0.00469 2.06010 R2 2.52473 -0.00057 0.00095 -0.00122 -0.00026 2.52447 R3 2.80549 -0.00061 -0.00003 0.00116 0.00112 2.80661 R4 2.07481 0.00077 0.00015 -0.00294 -0.00279 2.07203 R5 2.77413 0.00084 -0.00001 0.00118 0.00117 2.77530 R6 2.07378 0.00064 0.00108 0.00485 0.00593 2.07971 R7 2.52570 -0.00097 0.00086 0.00459 0.00544 2.53114 R8 2.07833 0.00003 -0.00060 -0.00643 -0.00703 2.07131 R9 2.80708 -0.00278 0.00068 -0.00439 -0.00371 2.80336 R10 2.28070 0.00080 -0.00063 -0.00104 -0.00167 2.27903 R11 2.61710 -0.00113 0.00172 0.00340 0.00512 2.62222 R12 2.28383 -0.00036 0.00008 0.00805 0.00813 2.29196 R13 2.60731 -0.00229 0.00037 0.00643 0.00680 2.61411 R14 2.73450 -0.00055 -0.00063 0.00071 0.00008 2.73458 R15 2.74559 -0.00023 0.00002 -0.00357 -0.00356 2.74203 R16 2.06917 0.00010 -0.00015 -0.00138 -0.00153 2.06764 R17 2.06891 -0.00002 0.00011 -0.00004 0.00007 2.06898 R18 2.06773 0.00007 -0.00009 0.00054 0.00045 2.06819 R19 2.06359 0.00018 0.00002 0.00043 0.00045 2.06403 R20 2.07895 -0.00064 0.00065 -0.00045 0.00020 2.07915 R21 2.06619 0.00047 -0.00051 -0.00096 -0.00147 2.06472 A1 2.12694 0.00046 -0.00048 -0.00280 -0.00328 2.12367 A2 1.98531 -0.00010 -0.00021 0.01256 0.01235 1.99765 A3 2.16959 -0.00036 0.00062 -0.00986 -0.00923 2.16036 A4 2.10024 0.00047 0.00035 0.00192 0.00227 2.10251 A5 2.19976 -0.00142 -0.00044 0.00267 0.00222 2.20198 A6 1.98306 0.00095 0.00011 -0.00469 -0.00459 1.97847 A7 1.99667 0.00073 0.00110 -0.00115 -0.00009 1.99657 A8 2.16292 -0.00097 -0.00038 0.01120 0.01077 2.17369 A9 2.12360 0.00024 -0.00061 -0.01005 -0.01071 2.11289 A10 2.15738 0.00002 -0.00058 0.00095 0.00032 2.15770 A11 2.11610 -0.00012 -0.00274 -0.03235 -0.03514 2.08096 A12 2.00935 0.00010 0.00326 0.03189 0.03510 2.04445 A13 2.21059 -0.00055 0.00188 0.00296 0.00454 2.21513 A14 2.06585 -0.00035 -0.00100 0.01458 0.01329 2.07914 A15 2.00491 0.00096 -0.00096 -0.02001 -0.02125 1.98365 A16 2.25827 0.00015 -0.00021 -0.00007 -0.00033 2.25794 A17 1.89618 -0.00081 0.00129 0.01218 0.01342 1.90960 A18 2.12872 0.00066 -0.00101 -0.01208 -0.01314 2.11558 A19 2.08517 0.00137 -0.00135 0.01221 0.01086 2.09603 A20 2.03492 -0.00069 -0.00004 -0.00520 -0.00524 2.02968 A21 1.79063 -0.00045 0.00022 0.00414 0.00437 1.79500 A22 1.91202 -0.00008 0.00021 -0.00174 -0.00153 1.91049 A23 1.91405 0.00016 -0.00017 -0.00083 -0.00100 1.91305 A24 1.95302 0.00016 -0.00017 0.00020 0.00002 1.95305 A25 1.95563 0.00013 0.00000 -0.00155 -0.00155 1.95408 A26 1.93313 0.00004 -0.00007 -0.00002 -0.00009 1.93304 A27 1.95572 -0.00034 0.00094 -0.00081 0.00007 1.95579 A28 1.79384 -0.00092 0.00221 0.02197 0.02412 1.81796 A29 1.88922 0.00084 -0.00314 0.00036 -0.00281 1.88641 A30 1.93067 0.00008 0.00080 -0.00327 -0.00257 1.92810 A31 1.95296 0.00016 -0.00036 -0.00825 -0.00864 1.94432 A32 1.93512 0.00012 -0.00031 -0.00771 -0.00805 1.92706 D1 0.00626 -0.00009 0.00002 0.03507 0.03510 0.04136 D2 -3.11729 -0.00015 -0.00095 0.04289 0.04195 -3.07534 D3 -3.07617 -0.00005 0.00153 0.03663 0.03815 -3.03802 D4 0.08346 -0.00011 0.00056 0.04446 0.04501 0.12847 D5 -1.87011 -0.00067 0.00780 -0.09040 -0.08252 -1.95263 D6 1.20269 0.00047 0.00607 -0.13720 -0.13120 1.07149 D7 1.21659 -0.00069 0.00639 -0.09225 -0.08579 1.13080 D8 -1.99379 0.00045 0.00466 -0.13905 -0.13447 -2.12826 D9 2.21176 0.00078 0.00026 -0.11703 -0.11678 2.09498 D10 -0.92949 0.00030 0.00700 -0.11631 -0.10929 -1.03878 D11 -0.91283 0.00072 -0.00066 -0.10971 -0.11040 -1.02324 D12 2.22910 0.00024 0.00607 -0.10900 -0.10291 2.12619 D13 0.03064 0.00024 0.00227 0.02084 0.02318 0.05382 D14 -3.14128 0.00064 -0.00191 0.04138 0.03945 -3.10183 D15 -3.11058 -0.00028 0.00952 0.02160 0.03114 -3.07944 D16 0.00068 0.00012 0.00534 0.04214 0.04741 0.04810 D17 -0.76479 0.00040 0.02343 0.70948 0.73288 -0.03191 D18 2.38065 0.00036 0.01914 0.69840 0.71748 3.09813 D19 2.34890 0.00077 0.01958 0.72798 0.74763 3.09653 D20 -0.78884 0.00073 0.01529 0.71690 0.73222 -0.05662 D21 0.13932 -0.00060 -0.01207 0.03400 0.02172 0.16104 D22 -3.06309 0.00035 -0.01350 -0.00666 -0.01994 -3.08303 D23 3.10842 0.00012 0.00119 0.03376 0.03491 -3.13986 D24 -0.02967 0.00009 -0.00273 0.02364 0.02096 -0.00871 D25 0.68196 0.00091 -0.00416 0.00552 0.00131 0.68327 D26 2.75512 0.00030 -0.00150 0.01415 0.01270 2.76781 D27 -1.47987 0.00034 -0.00209 0.01628 0.01418 -1.46569 D28 3.13567 0.00002 -0.00018 -0.00798 -0.00816 3.12751 D29 -1.07045 -0.00007 -0.00017 -0.00635 -0.00652 -1.07697 D30 1.05467 0.00003 -0.00023 -0.00802 -0.00825 1.04642 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 1.840226 0.001800 NO RMS Displacement 0.389033 0.001200 NO Predicted change in Energy=-6.747677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.064496 1.032669 -0.993359 2 1 0 -3.150378 0.972177 -0.918242 3 6 0 -1.292903 1.168110 0.088726 4 1 0 -1.738119 1.183105 1.090625 5 6 0 0.165932 1.337194 0.097230 6 1 0 0.512526 2.271496 0.564278 7 6 0 1.035446 0.457802 -0.417234 8 1 0 0.735310 -0.457029 -0.941080 9 6 0 -1.533792 0.875844 -2.371605 10 6 0 2.490121 0.723559 -0.298941 11 8 0 -0.882408 -0.045896 -2.796524 12 8 0 -1.901942 1.793118 -3.345546 13 8 0 3.061062 1.675062 0.190636 14 8 0 3.196441 -0.333220 -0.844766 15 6 0 4.643104 -0.227933 -0.805485 16 1 0 4.967832 -1.164234 -1.269218 17 1 0 4.961102 0.645862 -1.383472 18 1 0 4.977504 -0.148293 0.233566 19 6 0 -2.624646 2.991546 -2.977443 20 1 0 -2.262418 3.417025 -2.038962 21 1 0 -2.438771 3.684797 -3.811335 22 1 0 -3.686834 2.742412 -2.918529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090157 0.000000 3 C 1.335893 2.121931 0.000000 4 H 2.114745 2.464654 1.096469 0.000000 5 C 2.501386 3.487454 1.468626 2.153134 0.000000 6 H 3.256066 4.159683 2.168682 2.554807 1.100537 7 C 3.205000 4.246965 2.486310 3.239192 1.339424 8 H 3.171883 4.140257 2.795572 3.596626 2.149771 9 C 1.485194 2.175981 2.489312 3.481838 3.032664 10 C 4.617607 5.679839 3.828731 4.474381 2.436258 11 O 2.410816 3.115783 3.157053 4.165647 3.374280 12 O 2.477395 2.850323 3.543415 4.480912 4.041866 13 O 5.299609 6.348673 4.384563 4.907559 2.916274 14 O 5.437388 6.480091 4.824894 5.513154 3.586311 15 C 6.827613 7.886149 6.163175 6.804870 4.828000 16 H 7.372660 8.401950 6.817671 7.486563 5.584135 17 H 7.047044 8.131361 6.446137 7.161658 5.065972 18 H 7.244983 8.285203 6.408736 6.899765 5.037508 19 C 2.843863 2.931647 3.807867 4.539336 4.469657 20 H 2.611056 2.832272 3.244169 3.880670 3.845244 21 H 3.887783 4.029228 4.780921 5.547846 5.250962 22 H 3.043268 2.724456 4.153663 4.722526 5.090506 6 7 8 9 10 6 H 0.000000 7 C 2.127510 0.000000 8 H 3.124193 1.096089 0.000000 9 C 3.841180 3.255043 2.995292 0.000000 10 C 2.655586 1.483476 2.210315 4.528907 0.000000 11 O 4.314062 3.097240 2.495739 1.206010 4.266607 12 O 4.620089 4.357330 4.218971 1.387619 5.451236 13 O 2.643932 2.440154 3.351972 5.321326 1.212855 14 O 3.996668 2.340599 2.466125 5.115484 1.383328 15 C 5.018473 3.692718 3.916851 6.467232 2.407750 16 H 5.917407 4.338265 4.303725 6.902773 3.262553 17 H 5.121157 4.047192 4.389692 6.573655 2.699628 18 H 5.089281 4.041129 4.412632 7.087506 2.689008 19 C 4.785824 5.135251 5.227691 2.456257 6.203143 20 H 3.973588 4.718358 5.019961 2.664422 5.733154 21 H 5.463841 5.831260 5.955491 3.283600 6.737939 22 H 5.475977 5.811699 5.805350 2.901516 7.006624 11 12 13 14 15 11 O 0.000000 12 O 2.173211 0.000000 13 O 5.237917 6.095075 0.000000 14 O 4.530886 6.063722 2.263533 0.000000 15 C 5.876109 7.305764 2.667678 1.451020 0.000000 16 H 6.148874 7.762143 3.718676 2.002141 1.094146 17 H 6.051600 7.229614 2.673429 2.088740 1.094856 18 H 6.597765 7.994117 2.645604 2.090259 1.094437 19 C 3.506306 1.447077 6.640567 7.034731 8.240306 20 H 3.803964 2.115225 6.028679 6.729753 7.905277 21 H 4.167754 2.020791 7.092459 7.529981 8.631196 22 H 3.956558 2.066239 7.506014 7.819174 9.092622 16 17 18 19 20 16 H 0.000000 17 H 1.813711 0.000000 18 H 1.813999 1.801601 0.000000 19 C 8.822373 8.098553 8.829602 0.000000 20 H 8.594006 7.764551 8.384053 1.092240 0.000000 21 H 9.210495 8.359890 9.276580 1.100238 1.801141 22 H 9.637705 9.029880 9.662435 1.092603 1.804911 21 22 21 H 0.000000 22 H 1.800793 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 2.192447 0.813947 -0.803917 2 1 0 3.151225 1.113468 -1.227561 3 6 0 1.173362 1.671296 -0.698906 4 1 0 1.268208 2.696451 -1.076140 5 6 0 -0.128490 1.397984 -0.076537 6 1 0 -0.372372 2.052968 0.773580 7 6 0 -0.973054 0.436952 -0.473003 8 1 0 -0.749194 -0.274362 -1.276328 9 6 0 2.104620 -0.622217 -0.435785 10 6 0 -2.282872 0.296933 0.209251 11 8 0 1.421873 -1.464832 -0.963343 12 8 0 2.969539 -1.127414 0.524517 13 8 0 -2.735779 0.926424 1.141793 14 8 0 -3.009880 -0.713494 -0.394151 15 6 0 -4.325490 -0.976796 0.158390 16 1 0 -4.699492 -1.784348 -0.478115 17 1 0 -4.226361 -1.292077 1.202172 18 1 0 -4.942820 -0.076300 0.082200 19 6 0 3.801614 -0.229362 1.295999 20 1 0 3.272903 0.686364 1.569677 21 1 0 4.060177 -0.807868 2.195443 22 1 0 4.698881 -0.012191 0.711592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8270632 0.4007264 0.3757694 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 402.9695187896 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989586 0.143865 0.003965 -0.002549 Ang= 16.55 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) = -0.215000651579 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9945 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 0.005211570 0.001369882 -0.001169615 2 1 -0.001630845 -0.000986816 -0.000870894 3 6 0.000536148 -0.000355756 -0.000431267 4 1 -0.001058361 0.001196261 0.001488789 5 6 0.000874946 -0.000969152 -0.003819871 6 1 0.000207728 -0.000417975 0.001859078 7 6 0.001137674 0.004005195 0.002401862 8 1 0.000977660 -0.000890040 -0.000236776 9 6 -0.007690229 -0.000607287 -0.004406575 10 6 0.003697026 -0.003187554 -0.001746359 11 8 0.003635819 -0.001801352 0.002178517 12 8 0.001398316 0.005031236 0.002679090 13 8 -0.002694920 -0.001994968 -0.001142780 14 8 -0.005396292 0.002830376 0.001661495 15 6 0.000873929 0.001100115 0.000425207 16 1 -0.000454909 -0.000543136 -0.000341949 17 1 0.000195946 0.000019372 0.000000601 18 1 0.000223388 0.000087997 0.000094279 19 6 -0.001142870 -0.001049953 0.001477897 20 1 0.001046065 -0.000113914 -0.000189520 21 1 0.001325326 -0.002649708 0.000005556 22 1 -0.001273115 -0.000072822 0.000083236 ------------------------------------------------------------------- Cartesian Forces: Max 0.007690229 RMS 0.002194932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005722891 RMS 0.001720564 Search for a local minimum. Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 DE= -1.84D-04 DEPred=-6.75D-04 R= 2.72D-01 Trust test= 2.72D-01 RLast= 1.50D+00 DXMaxT set to 1.86D+00 ITU= 0 1 1 0 1 1 1 0 -1 1 0 1 0 -1 1 1 1 0 -1 1 ITU= 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00212 0.00430 0.00590 0.01183 Eigenvalues --- 0.01295 0.01359 0.01564 0.01631 0.02080 Eigenvalues --- 0.02285 0.02521 0.03150 0.04851 0.05757 Eigenvalues --- 0.10397 0.10527 0.10799 0.11014 0.14785 Eigenvalues --- 0.15244 0.15756 0.15764 0.15999 0.16040 Eigenvalues --- 0.16045 0.16175 0.16281 0.17645 0.19771 Eigenvalues --- 0.20933 0.21935 0.22723 0.23499 0.25166 Eigenvalues --- 0.25374 0.26472 0.28598 0.32198 0.34697 Eigenvalues --- 0.35627 0.36281 0.36848 0.37078 0.37221 Eigenvalues --- 0.37238 0.37239 0.37258 0.37295 0.38540 Eigenvalues --- 0.39110 0.41307 0.43146 0.43589 0.51760 Eigenvalues --- 0.54275 0.61901 0.81225 0.86058 0.92650 RFO step: Lambda=-6.21258212D-04 EMin= 9.29803721D-04 Quartic linear search produced a step of -0.38923. Iteration 1 RMS(Cart)= 0.11296762 RMS(Int)= 0.01308646 Iteration 2 RMS(Cart)= 0.03131086 RMS(Int)= 0.00050225 Iteration 3 RMS(Cart)= 0.00064111 RMS(Int)= 0.00004376 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00004376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00162 0.00182 0.00360 0.00543 2.06553 R2 2.52447 -0.00025 0.00010 -0.00040 -0.00030 2.52417 R3 2.80661 -0.00253 -0.00044 -0.00097 -0.00141 2.80520 R4 2.07203 0.00181 0.00108 0.00309 0.00418 2.07620 R5 2.77530 -0.00036 -0.00046 0.00028 -0.00017 2.77513 R6 2.07971 0.00050 -0.00231 0.00545 0.00314 2.08286 R7 2.53114 -0.00230 -0.00212 0.00116 -0.00095 2.53019 R8 2.07131 0.00059 0.00273 -0.00085 0.00189 2.07319 R9 2.80336 -0.00387 0.00145 -0.00479 -0.00334 2.80002 R10 2.27903 0.00257 0.00065 0.00016 0.00081 2.27984 R11 2.62222 -0.00245 -0.00199 -0.00454 -0.00654 2.61568 R12 2.29196 -0.00329 -0.00316 0.00090 -0.00226 2.28970 R13 2.61411 -0.00572 -0.00265 -0.00237 -0.00501 2.60910 R14 2.73458 -0.00285 -0.00003 -0.00282 -0.00285 2.73173 R15 2.74203 0.00089 0.00138 0.00010 0.00149 2.74352 R16 2.06764 0.00047 0.00060 0.00041 0.00101 2.06865 R17 2.06898 0.00007 -0.00003 0.00013 0.00010 2.06908 R18 2.06819 0.00016 -0.00018 0.00034 0.00017 2.06835 R19 2.06403 0.00014 -0.00017 0.00169 0.00152 2.06555 R20 2.07915 -0.00145 -0.00008 -0.00128 -0.00136 2.07779 R21 2.06472 0.00126 0.00057 0.00088 0.00145 2.06617 A1 2.12367 0.00090 0.00127 -0.00198 -0.00074 2.12292 A2 1.99765 -0.00127 -0.00481 -0.00253 -0.00738 1.99027 A3 2.16036 0.00037 0.00359 0.00533 0.00888 2.16924 A4 2.10251 0.00071 -0.00088 -0.00271 -0.00359 2.09892 A5 2.20198 -0.00187 -0.00086 0.00232 0.00146 2.20344 A6 1.97847 0.00116 0.00179 0.00032 0.00211 1.98057 A7 1.99657 0.00091 0.00004 0.00281 0.00272 1.99929 A8 2.17369 -0.00192 -0.00419 0.00467 0.00035 2.17404 A9 2.11289 0.00101 0.00417 -0.00730 -0.00326 2.10964 A10 2.15770 -0.00020 -0.00012 0.00075 0.00063 2.15833 A11 2.08096 0.00285 0.01368 -0.00302 0.01067 2.09163 A12 2.04445 -0.00265 -0.01366 0.00239 -0.01126 2.03318 A13 2.21513 -0.00086 -0.00177 0.00204 0.00014 2.21527 A14 2.07914 -0.00411 -0.00517 -0.00696 -0.01227 2.06687 A15 1.98365 0.00526 0.00827 0.00723 0.01537 1.99902 A16 2.25794 -0.00033 0.00013 -0.00151 -0.00138 2.25656 A17 1.90960 -0.00230 -0.00522 0.00256 -0.00267 1.90694 A18 2.11558 0.00263 0.00511 -0.00100 0.00411 2.11969 A19 2.09603 -0.00248 -0.00423 0.00101 -0.00322 2.09282 A20 2.02968 -0.00004 0.00204 -0.00041 0.00163 2.03131 A21 1.79500 -0.00111 -0.00170 -0.00263 -0.00433 1.79067 A22 1.91049 0.00038 0.00060 0.00008 0.00068 1.91116 A23 1.91305 0.00043 0.00039 0.00030 0.00069 1.91374 A24 1.95305 0.00014 -0.00001 0.00105 0.00104 1.95409 A25 1.95408 0.00024 0.00060 0.00127 0.00187 1.95595 A26 1.93304 -0.00011 0.00004 -0.00025 -0.00021 1.93283 A27 1.95579 -0.00063 -0.00003 -0.01236 -0.01242 1.94337 A28 1.81796 -0.00431 -0.00939 -0.00546 -0.01488 1.80308 A29 1.88641 0.00145 0.00109 0.01392 0.01504 1.90145 A30 1.92810 0.00106 0.00100 0.00125 0.00216 1.93025 A31 1.94432 0.00098 0.00336 0.00214 0.00553 1.94985 A32 1.92706 0.00118 0.00313 0.00028 0.00345 1.93052 D1 0.04136 -0.00060 -0.01366 -0.00589 -0.01954 0.02182 D2 -3.07534 -0.00077 -0.01633 -0.00212 -0.01845 -3.09378 D3 -3.03802 -0.00064 -0.01485 -0.02284 -0.03769 -3.07571 D4 0.12847 -0.00081 -0.01752 -0.01907 -0.03660 0.09187 D5 -1.95263 -0.00180 0.03212 -0.04225 -0.01011 -1.96274 D6 1.07149 0.00179 0.05107 -0.01622 0.03485 1.10634 D7 1.13080 -0.00170 0.03339 -0.02641 0.00698 1.13778 D8 -2.12826 0.00190 0.05234 -0.00039 0.05193 -2.07633 D9 2.09498 0.00105 0.04546 0.06456 0.11004 2.20502 D10 -1.03878 0.00028 0.04254 0.03762 0.08013 -0.95865 D11 -1.02324 0.00089 0.04297 0.06814 0.11114 -0.91210 D12 2.12619 0.00011 0.04006 0.04120 0.08123 2.20742 D13 0.05382 0.00012 -0.00902 0.01556 0.00648 0.06030 D14 -3.10183 0.00006 -0.01535 0.02550 0.01015 -3.09168 D15 -3.07944 -0.00070 -0.01212 -0.01312 -0.02524 -3.10468 D16 0.04810 -0.00076 -0.01845 -0.00318 -0.02158 0.02652 D17 -0.03191 -0.00012 -0.28526 0.02394 -0.26129 -0.29320 D18 3.09813 0.00008 -0.27927 0.02871 -0.25053 2.84760 D19 3.09653 -0.00016 -0.29100 0.03323 -0.25780 2.83873 D20 -0.05662 0.00003 -0.28501 0.03800 -0.24704 -0.30366 D21 0.16104 -0.00153 -0.00845 -0.05588 -0.06435 0.09669 D22 -3.08303 0.00130 0.00776 -0.03337 -0.02558 -3.10862 D23 -3.13986 -0.00026 -0.01359 0.00431 -0.00928 3.13405 D24 -0.00871 -0.00010 -0.00816 0.00861 0.00045 -0.00826 D25 0.68327 0.00150 -0.00051 0.15720 0.15660 0.83987 D26 2.76781 -0.00019 -0.00494 0.14897 0.14414 2.91195 D27 -1.46569 -0.00033 -0.00552 0.15288 0.14735 -1.31834 D28 3.12751 0.00005 0.00318 -0.00207 0.00111 3.12861 D29 -1.07697 -0.00021 0.00254 -0.00221 0.00033 -1.07664 D30 1.04642 0.00017 0.00321 -0.00227 0.00094 1.04736 Item Value Threshold Converged? Maximum Force 0.005723 0.000450 NO RMS Force 0.001721 0.000300 NO Maximum Displacement 0.532563 0.001800 NO RMS Displacement 0.139413 0.001200 NO Predicted change in Energy=-7.215379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045542 1.006795 -1.029764 2 1 0 -3.131852 0.915473 -0.950362 3 6 0 -1.273783 1.151348 0.050828 4 1 0 -1.721864 1.160842 1.053938 5 6 0 0.182719 1.338775 0.058849 6 1 0 0.527760 2.221666 0.621252 7 6 0 1.057756 0.515736 -0.532439 8 1 0 0.764274 -0.355818 -1.130654 9 6 0 -1.529784 0.901166 -2.417722 10 6 0 2.511795 0.770669 -0.405037 11 8 0 -0.852858 0.012739 -2.873753 12 8 0 -1.909021 1.864382 -3.336577 13 8 0 3.086534 1.780452 -0.061343 14 8 0 3.206401 -0.371328 -0.750911 15 6 0 4.654580 -0.289113 -0.689588 16 1 0 4.963718 -1.296123 -0.987398 17 1 0 5.007560 0.472322 -1.392757 18 1 0 4.966640 -0.048265 0.331489 19 6 0 -2.688172 3.003565 -2.906636 20 1 0 -2.260080 3.463750 -2.012372 21 1 0 -2.625728 3.690586 -3.762816 22 1 0 -3.721380 2.685552 -2.742906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093029 0.000000 3 C 1.335734 2.123779 0.000000 4 H 2.114311 2.462821 1.098679 0.000000 5 C 2.502087 3.490569 1.468534 2.156223 0.000000 6 H 3.289931 4.191523 2.171755 2.524554 1.102200 7 C 3.181027 4.229334 2.486017 3.264819 1.338919 8 H 3.124414 4.102253 2.796628 3.640546 2.150528 9 C 1.484451 2.172550 2.494367 3.486653 3.042626 10 C 4.606014 5.671781 3.831884 4.494965 2.441829 11 O 2.410590 3.115795 3.166510 4.183308 3.380968 12 O 2.464849 2.844251 3.519440 4.450462 4.022507 13 O 5.279639 6.340888 4.406895 4.974782 2.939671 14 O 5.436901 6.470633 4.799310 5.467432 3.566906 15 C 6.832769 7.883372 6.145619 6.767665 4.817438 16 H 7.378005 8.392305 6.780446 7.409503 5.558352 17 H 7.082633 8.163463 6.480763 7.193436 5.112435 18 H 7.220586 8.255756 6.360874 6.835200 4.988397 19 C 2.814732 2.895512 3.765342 4.473872 4.450578 20 H 2.654840 2.895094 3.252196 3.872379 3.843533 21 H 3.874135 3.983379 4.776962 5.515223 5.293724 22 H 2.926007 2.587265 4.018640 4.553991 4.990555 6 7 8 9 10 6 H 0.000000 7 C 2.126522 0.000000 8 H 3.125466 1.097087 0.000000 9 C 3.900329 3.224626 2.915348 0.000000 10 C 2.663655 1.481706 2.202118 4.516890 0.000000 11 O 4.358959 3.063528 2.406106 1.206439 4.241451 12 O 4.661541 4.299280 4.116053 1.384161 5.416065 13 O 2.684759 2.436674 3.331662 5.257000 1.211657 14 O 3.972602 2.334799 2.471524 5.179667 1.380675 15 C 5.005293 3.689122 3.915798 6.530663 2.407412 16 H 5.885603 4.329707 4.305814 7.002819 3.259248 17 H 5.213928 4.042646 4.331281 6.631088 2.700638 18 H 4.994017 4.042752 4.460082 7.117802 2.690610 19 C 4.837311 5.085085 5.134097 2.449690 6.187365 20 H 4.031228 4.678572 4.951086 2.695270 5.710255 21 H 5.596629 5.838070 5.898625 3.285001 6.796671 22 H 5.439480 5.695122 5.654236 2.844798 6.927113 11 12 13 14 15 11 O 0.000000 12 O 2.181346 0.000000 13 O 5.152986 5.974092 0.000000 14 O 4.596907 6.152367 2.262748 0.000000 15 C 5.932416 7.397632 2.671434 1.451807 0.000000 16 H 6.253320 7.920984 3.721117 1.999834 1.094681 17 H 6.062101 7.318154 2.678472 2.089949 1.094909 18 H 6.644084 8.024191 2.652041 2.091507 1.094526 19 C 3.509202 1.445567 6.552781 7.126223 8.347038 20 H 3.825144 2.105882 5.935174 6.795700 7.977861 21 H 4.178524 2.007578 7.069614 7.719097 8.847916 22 H 3.922942 2.076394 7.372766 7.829861 9.122580 16 17 18 19 20 16 H 0.000000 17 H 1.814837 0.000000 18 H 1.815660 1.801585 0.000000 19 C 8.984555 8.241561 8.854111 0.000000 20 H 8.711500 7.883601 8.369792 1.093042 0.000000 21 H 9.495784 8.616351 9.401404 1.099518 1.802555 22 H 9.714241 9.105806 9.612875 1.093370 1.809605 21 22 21 H 0.000000 22 H 1.802987 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 2.175538 0.748202 -0.871184 2 1 0 3.126065 1.020660 -1.336992 3 6 0 1.164484 1.616582 -0.782454 4 1 0 1.264939 2.627816 -1.200076 5 6 0 -0.129914 1.378568 -0.130934 6 1 0 -0.407639 2.131470 0.624614 7 6 0 -0.948988 0.359187 -0.418482 8 1 0 -0.704664 -0.433268 -1.136759 9 6 0 2.109754 -0.661722 -0.411423 10 6 0 -2.261990 0.254350 0.260111 11 8 0 1.414448 -1.539064 -0.861219 12 8 0 2.979338 -1.071146 0.584618 13 8 0 -2.651460 0.804580 1.266923 14 8 0 -3.069627 -0.617330 -0.442855 15 6 0 -4.398625 -0.842733 0.096310 16 1 0 -4.834465 -1.539800 -0.626509 17 1 0 -4.317888 -1.285280 1.094538 18 1 0 -4.945527 0.104561 0.135308 19 6 0 3.837669 -0.105932 1.233688 20 1 0 3.277186 0.779647 1.544091 21 1 0 4.214892 -0.651862 2.110389 22 1 0 4.657945 0.150727 0.557869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8919729 0.3964560 0.3764410 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 403.2633113468 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013778 -0.002336 0.001700 Ang= 1.61 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) = -0.215755596465 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9945 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 0.001823434 0.001009460 -0.000637287 2 1 -0.000407092 -0.000885446 -0.000342312 3 6 0.000688651 0.000125205 -0.000402775 4 1 -0.000370157 0.000547211 0.000462534 5 6 0.001267212 -0.000457935 -0.000813072 6 1 -0.000371621 -0.000723058 0.000259554 7 6 -0.000231566 0.002246884 0.001975460 8 1 0.000305528 -0.001072509 -0.000266657 9 6 -0.003645047 -0.000544269 -0.000893159 10 6 0.002692468 -0.001222693 -0.001939325 11 8 0.002035578 -0.000995339 0.000774168 12 8 0.000743892 0.002585560 -0.000076392 13 8 -0.001425432 -0.001108016 0.000257426 14 8 -0.003579451 0.001777980 0.000505855 15 6 0.000539079 0.000652246 0.000227221 16 1 -0.000165709 -0.000299310 -0.000131503 17 1 0.000069005 -0.000023087 0.000009925 18 1 0.000134501 0.000008541 -0.000042445 19 6 -0.001005081 -0.000360194 0.001472305 20 1 0.000508482 0.000055061 -0.000227144 21 1 0.000921974 -0.001459559 -0.000222666 22 1 -0.000528649 0.000143268 0.000050290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003645047 RMS 0.001154329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003403634 RMS 0.000961410 Search for a local minimum. Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 30 DE= -7.55D-04 DEPred=-7.22D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-01 DXNew= 3.1318D+00 1.8454D+00 Trust test= 1.05D+00 RLast= 6.15D-01 DXMaxT set to 1.86D+00 ITU= 1 0 1 1 0 1 1 1 0 -1 1 0 1 0 -1 1 1 1 0 -1 ITU= 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00208 0.00427 0.00582 0.01206 Eigenvalues --- 0.01295 0.01346 0.01580 0.01630 0.02017 Eigenvalues --- 0.02225 0.02523 0.03248 0.04809 0.05537 Eigenvalues --- 0.10290 0.10394 0.10841 0.11030 0.14541 Eigenvalues --- 0.15079 0.15633 0.15764 0.16000 0.16040 Eigenvalues --- 0.16046 0.16157 0.16280 0.17032 0.18378 Eigenvalues --- 0.20415 0.21608 0.22727 0.23466 0.24981 Eigenvalues --- 0.25328 0.26079 0.28590 0.31695 0.34585 Eigenvalues --- 0.35642 0.36228 0.36839 0.37089 0.37225 Eigenvalues --- 0.37233 0.37240 0.37252 0.37287 0.38219 Eigenvalues --- 0.39023 0.41198 0.41319 0.43374 0.51067 Eigenvalues --- 0.54379 0.57310 0.81337 0.82933 0.92354 RFO step: Lambda=-3.61901817D-04 EMin= 1.49027535D-03 Quartic linear search produced a step of 0.27352. Iteration 1 RMS(Cart)= 0.04763273 RMS(Int)= 0.00075982 Iteration 2 RMS(Cart)= 0.00118947 RMS(Int)= 0.00003382 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00003382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06553 0.00045 0.00148 0.00048 0.00196 2.06749 R2 2.52417 -0.00013 -0.00008 0.00178 0.00169 2.52587 R3 2.80520 -0.00112 -0.00038 0.00067 0.00028 2.80549 R4 2.07620 0.00058 0.00114 0.00022 0.00136 2.07756 R5 2.77513 -0.00079 -0.00005 -0.00170 -0.00175 2.77338 R6 2.08286 -0.00056 0.00086 -0.00123 -0.00037 2.08248 R7 2.53019 -0.00194 -0.00026 -0.00129 -0.00155 2.52864 R8 2.07319 0.00092 0.00052 0.00231 0.00283 2.07602 R9 2.80002 -0.00184 -0.00091 -0.00028 -0.00120 2.79882 R10 2.27984 0.00158 0.00022 0.00097 0.00119 2.28103 R11 2.61568 -0.00017 -0.00179 0.00272 0.00093 2.61662 R12 2.28970 -0.00153 -0.00062 -0.00121 -0.00183 2.28787 R13 2.60910 -0.00340 -0.00137 -0.00596 -0.00733 2.60176 R14 2.73173 -0.00090 -0.00078 -0.00029 -0.00107 2.73065 R15 2.74352 0.00060 0.00041 0.00124 0.00165 2.74516 R16 2.06865 0.00026 0.00028 0.00046 0.00074 2.06939 R17 2.06908 0.00000 0.00003 -0.00007 -0.00004 2.06904 R18 2.06835 0.00000 0.00005 -0.00027 -0.00022 2.06813 R19 2.06555 0.00004 0.00041 0.00007 0.00049 2.06604 R20 2.07779 -0.00069 -0.00037 -0.00052 -0.00089 2.07689 R21 2.06617 0.00047 0.00040 0.00056 0.00096 2.06713 A1 2.12292 0.00075 -0.00020 0.00073 0.00052 2.12344 A2 1.99027 -0.00017 -0.00202 -0.00055 -0.00258 1.98769 A3 2.16924 -0.00060 0.00243 -0.00048 0.00193 2.17117 A4 2.09892 0.00071 -0.00098 0.00031 -0.00068 2.09824 A5 2.20344 -0.00158 0.00040 -0.00095 -0.00056 2.20288 A6 1.98057 0.00087 0.00058 0.00078 0.00135 1.98192 A7 1.99929 0.00071 0.00074 0.00187 0.00258 2.00187 A8 2.17404 -0.00192 0.00010 -0.00419 -0.00413 2.16992 A9 2.10964 0.00121 -0.00089 0.00244 0.00151 2.11115 A10 2.15833 -0.00025 0.00017 -0.00021 -0.00004 2.15829 A11 2.09163 0.00166 0.00292 0.00301 0.00593 2.09756 A12 2.03318 -0.00141 -0.00308 -0.00282 -0.00590 2.02728 A13 2.21527 -0.00065 0.00004 0.00050 0.00040 2.21567 A14 2.06687 -0.00123 -0.00336 -0.00407 -0.00757 2.05930 A15 1.99902 0.00198 0.00420 0.00421 0.00827 2.00729 A16 2.25656 0.00009 -0.00038 -0.00068 -0.00106 2.25549 A17 1.90694 -0.00195 -0.00073 -0.00435 -0.00509 1.90185 A18 2.11969 0.00186 0.00112 0.00503 0.00615 2.12584 A19 2.09282 -0.00107 -0.00088 -0.00436 -0.00524 2.08757 A20 2.03131 -0.00009 0.00045 0.00052 0.00096 2.03228 A21 1.79067 -0.00047 -0.00118 -0.00173 -0.00292 1.78776 A22 1.91116 0.00013 0.00019 0.00104 0.00122 1.91238 A23 1.91374 0.00029 0.00019 0.00093 0.00112 1.91486 A24 1.95409 0.00004 0.00029 -0.00036 -0.00008 1.95401 A25 1.95595 0.00007 0.00051 0.00038 0.00089 1.95685 A26 1.93283 -0.00006 -0.00006 -0.00026 -0.00032 1.93251 A27 1.94337 -0.00019 -0.00340 0.00137 -0.00207 1.94130 A28 1.80308 -0.00278 -0.00407 -0.01365 -0.01776 1.78531 A29 1.90145 0.00108 0.00412 0.00391 0.00802 1.90947 A30 1.93025 0.00056 0.00059 0.00088 0.00138 1.93163 A31 1.94985 0.00050 0.00151 0.00469 0.00618 1.95602 A32 1.93052 0.00061 0.00094 0.00157 0.00252 1.93304 D1 0.02182 -0.00037 -0.00534 -0.01596 -0.02131 0.00051 D2 -3.09378 -0.00064 -0.00505 -0.02270 -0.02774 -3.12153 D3 -3.07571 -0.00004 -0.01031 -0.00704 -0.01735 -3.09306 D4 0.09187 -0.00031 -0.01001 -0.01378 -0.02379 0.06808 D5 -1.96274 -0.00067 -0.00277 -0.01819 -0.02093 -1.98367 D6 1.10634 0.00112 0.00953 -0.00667 0.00285 1.10918 D7 1.13778 -0.00096 0.00191 -0.02648 -0.02455 1.11322 D8 -2.07633 0.00084 0.01421 -0.01496 -0.00078 -2.07711 D9 2.20502 0.00049 0.03010 0.02362 0.05373 2.25875 D10 -0.95865 0.00065 0.02192 0.03015 0.05206 -0.90658 D11 -0.91210 0.00024 0.03040 0.01728 0.04768 -0.86441 D12 2.20742 0.00040 0.02222 0.02381 0.04602 2.25344 D13 0.06030 -0.00025 0.00177 -0.00985 -0.00808 0.05222 D14 -3.09168 -0.00048 0.00277 -0.01152 -0.00875 -3.10044 D15 -3.10468 -0.00008 -0.00690 -0.00294 -0.00984 -3.11452 D16 0.02652 -0.00031 -0.00590 -0.00461 -0.01051 0.01601 D17 -0.29320 0.00055 -0.07147 0.08311 0.01165 -0.28156 D18 2.84760 0.00027 -0.06852 0.07875 0.01023 2.85783 D19 2.83873 0.00034 -0.07051 0.08157 0.01105 2.84978 D20 -0.30366 0.00006 -0.06757 0.07721 0.00964 -0.29402 D21 0.09669 -0.00056 -0.01760 0.00358 -0.01408 0.08261 D22 -3.10862 0.00093 -0.00700 0.01360 0.00666 -3.10196 D23 3.13405 0.00000 -0.00254 -0.01249 -0.01503 3.11902 D24 -0.00826 -0.00025 0.00012 -0.01645 -0.01632 -0.02458 D25 0.83987 0.00094 0.04283 0.02815 0.07092 0.91079 D26 2.91195 -0.00008 0.03942 0.02199 0.06150 2.97346 D27 -1.31834 -0.00032 0.04030 0.01856 0.05883 -1.25950 D28 3.12861 0.00004 0.00030 -0.00051 -0.00020 3.12841 D29 -1.07664 -0.00011 0.00009 -0.00137 -0.00129 -1.07793 D30 1.04736 0.00009 0.00026 -0.00045 -0.00019 1.04717 Item Value Threshold Converged? Maximum Force 0.003404 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.145190 0.001800 NO RMS Displacement 0.047585 0.001200 NO Predicted change in Energy=-2.234573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029597 1.014030 -1.035769 2 1 0 -3.116655 0.906015 -0.975598 3 6 0 -1.278682 1.173319 0.058458 4 1 0 -1.747583 1.198412 1.052529 5 6 0 0.177795 1.350526 0.092341 6 1 0 0.523307 2.210252 0.688919 7 6 0 1.051009 0.539043 -0.515525 8 1 0 0.755587 -0.314954 -1.140265 9 6 0 -1.490354 0.907749 -2.414886 10 6 0 2.506738 0.774534 -0.377785 11 8 0 -0.776026 0.037219 -2.849552 12 8 0 -1.873021 1.866318 -3.337914 13 8 0 3.089427 1.764484 0.004628 14 8 0 3.182373 -0.360686 -0.765539 15 6 0 4.632981 -0.296867 -0.721535 16 1 0 4.923213 -1.299226 -1.053533 17 1 0 4.986896 0.479951 -1.407158 18 1 0 4.962544 -0.090052 0.301375 19 6 0 -2.688124 2.981286 -2.913092 20 1 0 -2.248333 3.486636 -2.049082 21 1 0 -2.668864 3.635098 -3.796301 22 1 0 -3.704954 2.632084 -2.711399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094067 0.000000 3 C 1.336630 2.125763 0.000000 4 H 2.115306 2.464377 1.099397 0.000000 5 C 2.501688 3.491631 1.467609 2.156891 0.000000 6 H 3.304968 4.209628 2.172527 2.512562 1.102003 7 C 3.160127 4.209009 2.481779 3.275008 1.338099 8 H 3.087777 4.063513 2.791083 3.655746 2.151043 9 C 1.484601 2.171729 2.496550 3.489071 3.043840 10 C 4.590059 5.656608 3.831285 4.508294 2.444741 11 O 2.411516 3.121707 3.162263 4.185514 3.359953 12 O 2.459833 2.837137 3.516935 4.442727 4.029707 13 O 5.277312 6.341393 4.408260 4.981486 2.942220 14 O 5.396990 6.428562 4.788857 5.480932 3.562540 15 C 6.797584 7.846549 6.141465 6.789312 4.819230 16 H 7.327554 8.337185 6.768568 7.427868 5.554567 17 H 7.046584 8.126211 6.471959 7.205515 5.112128 18 H 7.203957 8.239919 6.372442 6.873876 5.001278 19 C 2.797873 2.871284 3.753049 4.448529 4.461558 20 H 2.681124 2.926765 3.276184 3.886735 3.877468 21 H 3.859947 3.950288 4.780390 5.504303 5.333318 22 H 2.869259 2.517621 3.960669 4.478155 4.957730 6 7 8 9 10 6 H 0.000000 7 C 2.126522 0.000000 8 H 3.126744 1.098583 0.000000 9 C 3.922365 3.194063 2.857256 0.000000 10 C 2.670794 1.481072 2.198838 4.488237 0.000000 11 O 4.350990 3.006254 2.321966 1.207071 4.174902 12 O 4.698517 4.275218 4.061673 1.384655 5.397837 13 O 2.692942 2.434628 3.328911 5.249994 1.210688 14 O 3.974393 2.326957 2.455973 5.115041 1.376794 15 C 5.016418 3.683980 3.899981 6.466357 2.405613 16 H 5.891668 4.320029 4.283156 6.917938 3.255223 17 H 5.226003 4.036051 4.313593 6.569117 2.701402 18 H 5.014819 4.045144 4.452796 7.072027 2.690679 19 C 4.886948 5.068924 5.085987 2.445899 6.187416 20 H 4.099731 4.682495 4.929662 2.712748 5.723585 21 H 5.686593 5.846923 5.863813 3.276527 6.830515 22 H 5.442269 5.641087 5.572245 2.822358 6.890671 11 12 13 14 15 11 O 0.000000 12 O 2.188035 0.000000 13 O 5.106027 5.984049 0.000000 14 O 4.491143 6.093740 2.262331 0.000000 15 C 5.822150 7.338451 2.675637 1.452678 0.000000 16 H 6.123161 7.837593 3.724083 1.998581 1.095072 17 H 5.957162 7.260048 2.691384 2.091566 1.094888 18 H 6.547956 7.987287 2.652532 2.092978 1.094408 19 C 3.511081 1.444999 6.585878 7.088265 8.315515 20 H 3.834960 2.104134 5.972873 6.778048 7.964280 21 H 4.174195 1.993005 7.148719 7.706412 8.844856 22 H 3.915486 2.082041 7.368388 7.757468 9.058668 16 17 18 19 20 16 H 0.000000 17 H 1.815097 0.000000 18 H 1.816433 1.801272 0.000000 19 C 8.928225 8.211604 8.848651 0.000000 20 H 8.679094 7.861346 8.385349 1.093301 0.000000 21 H 9.460971 8.618215 9.429002 1.099045 1.803237 22 H 9.625434 9.048810 9.571434 1.093876 1.814019 21 22 21 H 0.000000 22 H 1.804586 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 2.170738 0.745959 -0.858392 2 1 0 3.122608 1.001211 -1.333548 3 6 0 1.177785 1.634690 -0.754552 4 1 0 1.302348 2.652442 -1.151212 5 6 0 -0.125507 1.408387 -0.118868 6 1 0 -0.418770 2.175410 0.616035 7 6 0 -0.934885 0.381102 -0.401892 8 1 0 -0.677336 -0.420573 -1.107493 9 6 0 2.082489 -0.666484 -0.409776 10 6 0 -2.255769 0.269909 0.258770 11 8 0 1.350075 -1.521581 -0.844977 12 8 0 2.958006 -1.091359 0.575221 13 8 0 -2.667520 0.834985 1.247160 14 8 0 -3.032294 -0.625898 -0.441301 15 6 0 -4.361175 -0.881080 0.087123 16 1 0 -4.769059 -1.595545 -0.635618 17 1 0 -4.280378 -1.313832 1.089609 18 1 0 -4.933580 0.051349 0.112782 19 6 0 3.845883 -0.138264 1.200765 20 1 0 3.295383 0.728864 1.575392 21 1 0 4.265484 -0.720670 2.033014 22 1 0 4.629816 0.146870 0.493154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8895246 0.4017803 0.3789072 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 403.9131846646 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003096 -0.000245 0.000891 Ang= -0.37 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) = -0.216036068229 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9945 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 0.001107821 -0.000072249 0.000044675 2 1 0.000101770 -0.000243692 -0.000061084 3 6 -0.000461158 -0.000298699 -0.000799370 4 1 -0.000261718 0.000328770 0.000022098 5 6 0.001009401 0.000548466 -0.000196556 6 1 -0.000292200 -0.000649593 -0.000003830 7 6 -0.000189678 0.001126793 0.001347681 8 1 0.000161363 -0.000887552 -0.000245515 9 6 -0.001583666 -0.000008315 0.000054431 10 6 0.000416578 -0.000504840 -0.001154518 11 8 0.000291624 0.000056580 0.000121772 12 8 0.001082169 -0.000012174 0.000546797 13 8 -0.000103845 0.000346031 0.000562386 14 8 -0.001004902 0.000318517 -0.000273406 15 6 0.000365864 0.000074158 0.000174287 16 1 0.000014676 -0.000137214 -0.000047717 17 1 -0.000135355 -0.000057914 0.000021524 18 1 0.000021663 -0.000014177 -0.000000488 19 6 -0.000852405 0.000003581 0.000139443 20 1 0.000205768 -0.000261176 -0.000172586 21 1 0.000102057 -0.000018391 -0.000201146 22 1 0.000004175 0.000363089 0.000121122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583666 RMS 0.000508474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919233 RMS 0.000355279 Search for a local minimum. Step number 31 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 30 31 DE= -2.80D-04 DEPred=-2.23D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 3.1318D+00 5.0024D-01 Trust test= 1.26D+00 RLast= 1.67D-01 DXMaxT set to 1.86D+00 ITU= 1 1 0 1 1 0 1 1 1 0 -1 1 0 1 0 -1 1 1 1 0 ITU= -1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00175 0.00448 0.00531 0.01205 Eigenvalues --- 0.01295 0.01367 0.01582 0.01626 0.02147 Eigenvalues --- 0.02197 0.02536 0.03238 0.04744 0.05256 Eigenvalues --- 0.10199 0.10384 0.10835 0.11028 0.13927 Eigenvalues --- 0.14922 0.15536 0.15783 0.16000 0.16016 Eigenvalues --- 0.16046 0.16202 0.16279 0.16460 0.18072 Eigenvalues --- 0.20410 0.21644 0.22738 0.23416 0.24495 Eigenvalues --- 0.25305 0.26351 0.28849 0.31476 0.34963 Eigenvalues --- 0.35633 0.36133 0.36836 0.37062 0.37212 Eigenvalues --- 0.37239 0.37240 0.37271 0.37332 0.38445 Eigenvalues --- 0.38920 0.41267 0.42085 0.43393 0.50788 Eigenvalues --- 0.54339 0.57369 0.81095 0.83552 0.92360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-3.13370280D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34571 -0.34571 Iteration 1 RMS(Cart)= 0.08074924 RMS(Int)= 0.00309309 Iteration 2 RMS(Cart)= 0.00407568 RMS(Int)= 0.00001432 Iteration 3 RMS(Cart)= 0.00001095 RMS(Int)= 0.00001336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06749 -0.00008 0.00068 -0.00044 0.00023 2.06772 R2 2.52587 -0.00072 0.00059 -0.00153 -0.00095 2.52492 R3 2.80549 -0.00085 0.00010 -0.00243 -0.00234 2.80315 R4 2.07756 0.00014 0.00047 -0.00008 0.00038 2.07794 R5 2.77338 0.00029 -0.00060 0.00043 -0.00017 2.77321 R6 2.08248 -0.00060 -0.00013 -0.00098 -0.00111 2.08137 R7 2.52864 -0.00063 -0.00054 -0.00011 -0.00065 2.52799 R8 2.07602 0.00079 0.00098 0.00202 0.00299 2.07902 R9 2.79882 -0.00048 -0.00041 0.00096 0.00055 2.79937 R10 2.28103 0.00009 0.00041 -0.00055 -0.00014 2.28090 R11 2.61662 -0.00039 0.00032 -0.00050 -0.00017 2.61644 R12 2.28787 0.00041 -0.00063 0.00156 0.00092 2.28879 R13 2.60176 -0.00048 -0.00254 -0.00023 -0.00276 2.59900 R14 2.73065 0.00034 -0.00037 0.00093 0.00056 2.73121 R15 2.74516 0.00027 0.00057 0.00040 0.00097 2.74613 R16 2.06939 0.00014 0.00026 0.00029 0.00055 2.06993 R17 2.06904 -0.00010 -0.00001 -0.00032 -0.00033 2.06871 R18 2.06813 0.00000 -0.00008 0.00008 0.00001 2.06814 R19 2.06604 -0.00017 0.00017 -0.00027 -0.00010 2.06594 R20 2.07689 0.00015 -0.00031 0.00087 0.00056 2.07745 R21 2.06713 -0.00010 0.00033 -0.00045 -0.00012 2.06701 A1 2.12344 0.00002 0.00018 -0.00185 -0.00169 2.12175 A2 1.98769 -0.00016 -0.00089 -0.00040 -0.00131 1.98638 A3 2.17117 0.00014 0.00067 0.00272 0.00337 2.17455 A4 2.09824 -0.00013 -0.00023 -0.00232 -0.00257 2.09567 A5 2.20288 -0.00011 -0.00019 0.00221 0.00201 2.20489 A6 1.98192 0.00024 0.00047 -0.00006 0.00039 1.98231 A7 2.00187 0.00015 0.00089 0.00037 0.00125 2.00312 A8 2.16992 -0.00057 -0.00143 -0.00055 -0.00199 2.16792 A9 2.11115 0.00042 0.00052 -0.00003 0.00047 2.11162 A10 2.15829 -0.00002 -0.00001 -0.00036 -0.00037 2.15792 A11 2.09756 0.00084 0.00205 0.00054 0.00259 2.10015 A12 2.02728 -0.00081 -0.00204 -0.00018 -0.00221 2.02507 A13 2.21567 -0.00027 0.00014 0.00105 0.00114 2.21680 A14 2.05930 0.00036 -0.00262 0.00153 -0.00113 2.05817 A15 2.00729 -0.00007 0.00286 -0.00240 0.00042 2.00771 A16 2.25549 0.00008 -0.00037 -0.00090 -0.00127 2.25423 A17 1.90185 -0.00092 -0.00176 -0.00052 -0.00228 1.89957 A18 2.12584 0.00084 0.00213 0.00142 0.00354 2.12939 A19 2.08757 0.00053 -0.00181 -0.00006 -0.00187 2.08570 A20 2.03228 0.00024 0.00033 0.00117 0.00150 2.03378 A21 1.78776 -0.00003 -0.00101 0.00028 -0.00073 1.78703 A22 1.91238 -0.00018 0.00042 -0.00108 -0.00066 1.91172 A23 1.91486 0.00008 0.00039 -0.00002 0.00037 1.91523 A24 1.95401 0.00004 -0.00003 0.00030 0.00028 1.95429 A25 1.95685 0.00001 0.00031 0.00012 0.00043 1.95727 A26 1.93251 0.00006 -0.00011 0.00034 0.00023 1.93274 A27 1.94130 -0.00063 -0.00072 -0.00744 -0.00818 1.93312 A28 1.78531 -0.00028 -0.00614 0.00150 -0.00467 1.78065 A29 1.90947 0.00076 0.00277 0.00762 0.01040 1.91987 A30 1.93163 0.00012 0.00048 0.00015 0.00058 1.93222 A31 1.95602 0.00000 0.00213 -0.00111 0.00103 1.95705 A32 1.93304 0.00001 0.00087 -0.00045 0.00043 1.93347 D1 0.00051 -0.00008 -0.00737 -0.00167 -0.00904 -0.00853 D2 -3.12153 0.00003 -0.00959 0.00975 0.00016 -3.12137 D3 -3.09306 -0.00008 -0.00600 -0.01442 -0.02042 -3.11348 D4 0.06808 0.00003 -0.00822 -0.00300 -0.01122 0.05686 D5 -1.98367 -0.00010 -0.00724 0.01374 0.00651 -1.97717 D6 1.10918 0.00051 0.00098 0.01823 0.01921 1.12839 D7 1.11322 -0.00010 -0.00849 0.02557 0.01708 1.13031 D8 -2.07711 0.00051 -0.00027 0.03005 0.02978 -2.04733 D9 2.25875 0.00013 0.01857 0.01762 0.03619 2.29494 D10 -0.90658 0.00015 0.01800 0.00763 0.02562 -0.88096 D11 -0.86441 0.00024 0.01648 0.02842 0.04491 -0.81951 D12 2.25344 0.00026 0.01591 0.01842 0.03434 2.28778 D13 0.05222 -0.00010 -0.00279 0.00469 0.00189 0.05411 D14 -3.10044 -0.00024 -0.00303 0.00505 0.00202 -3.09841 D15 -3.11452 -0.00008 -0.00340 -0.00590 -0.00930 -3.12382 D16 0.01601 -0.00022 -0.00363 -0.00553 -0.00917 0.00684 D17 -0.28156 0.00043 0.00403 0.11112 0.11514 -0.16641 D18 2.85783 0.00022 0.00354 0.11242 0.11596 2.97379 D19 2.84978 0.00031 0.00382 0.11145 0.11527 2.96505 D20 -0.29402 0.00010 0.00333 0.11276 0.11609 -0.17793 D21 0.08261 -0.00013 -0.00487 -0.02074 -0.02562 0.05700 D22 -3.10196 0.00040 0.00230 -0.01671 -0.01440 -3.11636 D23 3.11902 0.00021 -0.00520 0.00790 0.00271 3.12173 D24 -0.02458 0.00002 -0.00564 0.00909 0.00345 -0.02113 D25 0.91079 0.00020 0.02452 0.05526 0.07974 0.99053 D26 2.97346 -0.00010 0.02126 0.05288 0.07419 3.04764 D27 -1.25950 0.00009 0.02034 0.05640 0.07674 -1.18277 D28 3.12841 0.00003 -0.00007 -0.00191 -0.00199 3.12642 D29 -1.07793 -0.00002 -0.00044 -0.00190 -0.00235 -1.08028 D30 1.04717 -0.00001 -0.00006 -0.00219 -0.00226 1.04491 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.338621 0.001800 NO RMS Displacement 0.081292 0.001200 NO Predicted change in Energy=-1.132538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031260 1.014022 -1.028781 2 1 0 -3.120030 0.917008 -0.979578 3 6 0 -1.295036 1.198244 0.070890 4 1 0 -1.781298 1.263842 1.054947 5 6 0 0.162052 1.364657 0.123869 6 1 0 0.507482 2.216510 0.730613 7 6 0 1.034995 0.543670 -0.470724 8 1 0 0.738672 -0.309557 -1.098868 9 6 0 -1.479132 0.877223 -2.398749 10 6 0 2.492000 0.761764 -0.315789 11 8 0 -0.773658 -0.010425 -2.812553 12 8 0 -1.825360 1.835655 -3.336058 13 8 0 3.076749 1.703765 0.171707 14 8 0 3.160849 -0.323207 -0.832523 15 6 0 4.612478 -0.271666 -0.789216 16 1 0 4.895091 -1.232524 -1.232724 17 1 0 4.966647 0.574934 -1.386068 18 1 0 4.948262 -0.181632 0.248512 19 6 0 -2.641920 2.959343 -2.936776 20 1 0 -2.174107 3.504975 -2.112987 21 1 0 -2.653504 3.570222 -3.850690 22 1 0 -3.650297 2.618350 -2.685132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094191 0.000000 3 C 1.336128 2.124424 0.000000 4 H 2.113484 2.460038 1.099601 0.000000 5 C 2.502432 3.491425 1.467517 2.157239 0.000000 6 H 3.314612 4.215720 2.172826 2.500256 1.101414 7 C 3.151916 4.202683 2.480092 3.282959 1.337755 8 H 3.070715 4.050712 2.788864 3.669435 2.151875 9 C 1.483365 2.169833 2.497211 3.488380 3.048718 10 C 4.586052 5.653282 3.831668 4.515758 2.446515 11 O 2.410995 3.118556 3.169694 4.194837 3.374756 12 O 2.457845 2.841317 3.506399 4.428300 4.017803 13 O 5.292321 6.351733 4.402070 4.957243 2.934747 14 O 5.365136 6.403842 4.794359 5.523231 3.571603 15 C 6.771236 7.825654 6.148101 6.829282 4.828827 16 H 7.284428 8.302213 6.776852 7.485950 5.566628 17 H 7.020765 8.104109 6.459095 7.208877 5.097813 18 H 7.195470 8.234837 6.396435 6.930130 5.031337 19 C 2.792423 2.868858 3.736525 4.421453 4.446665 20 H 2.720433 2.979423 3.295921 3.900357 3.878418 21 H 3.858046 3.937064 4.780220 5.490484 5.346868 22 H 2.817560 2.466711 3.893534 4.395002 4.898596 6 7 8 9 10 6 H 0.000000 7 C 2.125999 0.000000 8 H 3.127533 1.100168 0.000000 9 C 3.941222 3.185808 2.831393 0.000000 10 C 2.673865 1.481362 2.198886 4.485749 0.000000 11 O 4.376595 3.010384 2.305068 1.206999 4.182658 12 O 4.703723 4.249823 4.022588 1.384563 5.377255 13 O 2.678883 2.434604 3.336829 5.295891 1.211177 14 O 3.991731 2.324141 2.436815 5.042174 1.375331 15 C 5.035067 3.683015 3.886348 6.404550 2.405938 16 H 5.916219 4.316927 4.259766 6.814790 3.254658 17 H 5.201852 4.036920 4.329039 6.531842 2.702643 18 H 5.069915 4.044382 4.421815 7.031398 2.691032 19 C 4.890836 5.043470 5.048962 2.444744 6.168960 20 H 4.115473 4.665264 4.905443 2.733081 5.703305 21 H 5.728237 5.847154 5.842265 3.277122 6.845376 22 H 5.395916 5.582101 5.509257 2.797766 6.840213 11 12 13 14 15 11 O 0.000000 12 O 2.188183 0.000000 13 O 5.164290 6.029302 0.000000 14 O 4.415733 5.982529 2.263662 0.000000 15 C 5.759566 7.236917 2.680329 1.453190 0.000000 16 H 6.010333 7.681289 3.728350 1.998653 1.095362 17 H 5.943787 7.177969 2.696783 2.091405 1.094714 18 H 6.491518 7.924680 2.657665 2.093687 1.094411 19 C 3.510749 1.445293 6.628900 6.991076 8.226648 20 H 3.848206 2.098608 6.002972 6.690016 7.878650 21 H 4.175235 1.989822 7.245629 7.620684 8.770817 22 H 3.898942 2.089668 7.365537 7.647001 8.956570 16 17 18 19 20 16 H 0.000000 17 H 1.815362 0.000000 18 H 1.816938 1.801272 0.000000 19 C 8.791023 8.122831 8.810372 0.000000 20 H 8.555251 7.752672 8.360376 1.093248 0.000000 21 H 9.322092 8.550603 9.416301 1.099339 1.803799 22 H 9.484850 8.950689 9.506913 1.093812 1.814550 21 22 21 H 0.000000 22 H 1.805044 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 2.176203 0.746908 -0.845483 2 1 0 3.136241 0.998517 -1.306214 3 6 0 1.197110 1.648966 -0.731878 4 1 0 1.347689 2.674718 -1.098324 5 6 0 -0.116487 1.433188 -0.114213 6 1 0 -0.420227 2.208236 0.607006 7 6 0 -0.927045 0.410385 -0.408248 8 1 0 -0.661921 -0.395479 -1.108720 9 6 0 2.070151 -0.669472 -0.417710 10 6 0 -2.260379 0.305539 0.228668 11 8 0 1.339986 -1.514220 -0.876084 12 8 0 2.915274 -1.108248 0.587406 13 8 0 -2.724253 0.950864 1.142630 14 8 0 -2.971900 -0.694131 -0.392566 15 6 0 -4.305097 -0.957904 0.121991 16 1 0 -4.655511 -1.761828 -0.534313 17 1 0 -4.237273 -1.281373 1.165622 18 1 0 -4.919863 -0.056686 0.034783 19 6 0 3.808814 -0.169095 1.226507 20 1 0 3.250345 0.668566 1.652683 21 1 0 4.255773 -0.782911 2.021494 22 1 0 4.572264 0.163031 0.517097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8472410 0.4082637 0.3809383 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 404.2427561231 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004746 0.002090 -0.000412 Ang= 0.60 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) = -0.216174641066 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9945 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 -0.000068989 0.000232791 -0.000024526 2 1 -0.000019921 -0.000447435 0.000040061 3 6 -0.000177876 0.000640362 -0.000291306 4 1 -0.000096969 -0.000195559 0.000111580 5 6 0.000502810 -0.000068690 0.000480726 6 1 -0.000123090 -0.000221610 -0.000158210 7 6 0.000356720 0.000342280 0.000517179 8 1 0.000263202 -0.000373860 -0.000050076 9 6 -0.000256132 0.000050335 -0.000092974 10 6 -0.000368044 0.000397292 -0.000710323 11 8 0.000167209 -0.000209377 -0.000083348 12 8 0.000083501 -0.000349252 0.000512261 13 8 -0.000048041 -0.000185421 0.000251743 14 8 -0.000129459 -0.000059651 -0.000149137 15 6 0.000095317 0.000009693 0.000110259 16 1 0.000014694 -0.000015882 0.000004052 17 1 -0.000085976 -0.000036749 -0.000012352 18 1 -0.000036101 -0.000039147 -0.000024401 19 6 -0.000305864 0.000295083 -0.000342885 20 1 0.000028707 -0.000150355 0.000049263 21 1 -0.000099005 0.000173298 -0.000053288 22 1 0.000303306 0.000211855 -0.000084296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710323 RMS 0.000251721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194112 RMS 0.000241602 Search for a local minimum. Step number 32 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 30 31 32 DE= -1.39D-04 DEPred=-1.13D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 3.1318D+00 8.4838D-01 Trust test= 1.22D+00 RLast= 2.83D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 0 1 1 0 1 1 1 0 -1 1 0 1 0 -1 1 1 1 ITU= 0 -1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00125 0.00201 0.00405 0.00533 0.01218 Eigenvalues --- 0.01295 0.01394 0.01586 0.01615 0.02154 Eigenvalues --- 0.02226 0.02522 0.03219 0.04835 0.05042 Eigenvalues --- 0.10338 0.10385 0.10799 0.11034 0.13452 Eigenvalues --- 0.14934 0.15494 0.15780 0.16001 0.16023 Eigenvalues --- 0.16064 0.16181 0.16284 0.16747 0.18054 Eigenvalues --- 0.20542 0.21649 0.22739 0.23491 0.24309 Eigenvalues --- 0.25297 0.26347 0.28851 0.31328 0.35177 Eigenvalues --- 0.35786 0.36019 0.36832 0.37038 0.37202 Eigenvalues --- 0.37240 0.37245 0.37286 0.37332 0.38440 Eigenvalues --- 0.38858 0.41317 0.42341 0.43547 0.50694 Eigenvalues --- 0.54299 0.58088 0.81685 0.83745 0.92333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-1.43138503D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20564 -0.08890 -0.11675 Iteration 1 RMS(Cart)= 0.06503150 RMS(Int)= 0.00108238 Iteration 2 RMS(Cart)= 0.00163011 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06772 0.00006 0.00028 -0.00052 -0.00025 2.06747 R2 2.52492 0.00018 0.00000 0.00050 0.00050 2.52542 R3 2.80315 0.00006 -0.00045 0.00059 0.00014 2.80330 R4 2.07794 0.00013 0.00024 -0.00035 -0.00011 2.07783 R5 2.77321 0.00042 -0.00024 0.00134 0.00110 2.77430 R6 2.08137 -0.00030 -0.00027 -0.00221 -0.00248 2.07889 R7 2.52799 0.00005 -0.00031 -0.00028 -0.00059 2.52740 R8 2.07902 0.00025 0.00095 0.00128 0.00223 2.08124 R9 2.79937 -0.00059 -0.00003 -0.00014 -0.00017 2.79920 R10 2.28090 0.00028 0.00011 0.00039 0.00050 2.28139 R11 2.61644 0.00007 0.00007 0.00137 0.00144 2.61789 R12 2.28879 -0.00007 -0.00002 -0.00080 -0.00083 2.28797 R13 2.59900 0.00007 -0.00142 -0.00110 -0.00252 2.59648 R14 2.73121 0.00033 -0.00001 0.00075 0.00074 2.73195 R15 2.74613 -0.00001 0.00039 0.00000 0.00040 2.74653 R16 2.06993 0.00002 0.00020 0.00001 0.00021 2.07015 R17 2.06871 -0.00005 -0.00007 -0.00019 -0.00027 2.06844 R18 2.06814 -0.00004 -0.00002 -0.00020 -0.00023 2.06791 R19 2.06594 -0.00003 0.00004 -0.00053 -0.00049 2.06545 R20 2.07745 0.00014 0.00001 0.00060 0.00061 2.07806 R21 2.06701 -0.00037 0.00009 -0.00091 -0.00082 2.06618 A1 2.12175 0.00005 -0.00029 0.00062 0.00032 2.12207 A2 1.98638 0.00001 -0.00057 0.00005 -0.00053 1.98584 A3 2.17455 -0.00007 0.00092 -0.00099 -0.00008 2.17446 A4 2.09567 -0.00008 -0.00061 0.00015 -0.00047 2.09520 A5 2.20489 0.00004 0.00035 -0.00045 -0.00012 2.20477 A6 1.98231 0.00005 0.00024 0.00055 0.00077 1.98309 A7 2.00312 -0.00005 0.00056 -0.00029 0.00027 2.00339 A8 2.16792 0.00004 -0.00089 -0.00225 -0.00315 2.16477 A9 2.11162 0.00001 0.00027 0.00267 0.00294 2.11456 A10 2.15792 0.00020 -0.00008 0.00046 0.00037 2.15829 A11 2.10015 0.00031 0.00122 0.00256 0.00379 2.10393 A12 2.02507 -0.00051 -0.00114 -0.00300 -0.00415 2.02092 A13 2.21680 -0.00031 0.00028 -0.00072 -0.00046 2.21635 A14 2.05817 0.00059 -0.00112 0.00173 0.00059 2.05875 A15 2.00771 -0.00027 0.00105 -0.00110 -0.00007 2.00763 A16 2.25423 0.00017 -0.00038 0.00030 -0.00009 2.25414 A17 1.89957 -0.00036 -0.00106 -0.00199 -0.00305 1.89652 A18 2.12939 0.00019 0.00145 0.00169 0.00314 2.13252 A19 2.08570 0.00119 -0.00100 0.00031 -0.00069 2.08501 A20 2.03378 0.00002 0.00042 0.00024 0.00066 2.03444 A21 1.78703 0.00003 -0.00049 -0.00005 -0.00054 1.78649 A22 1.91172 -0.00011 0.00001 -0.00008 -0.00008 1.91164 A23 1.91523 -0.00002 0.00021 -0.00022 -0.00002 1.91521 A24 1.95429 0.00002 0.00005 -0.00013 -0.00009 1.95420 A25 1.95727 -0.00001 0.00019 -0.00020 -0.00001 1.95727 A26 1.93274 0.00008 0.00001 0.00063 0.00064 1.93337 A27 1.93312 -0.00026 -0.00192 0.00127 -0.00067 1.93245 A28 1.78065 0.00028 -0.00303 0.00115 -0.00189 1.77876 A29 1.91987 0.00014 0.00307 -0.00309 -0.00001 1.91986 A30 1.93222 0.00002 0.00028 0.00057 0.00083 1.93304 A31 1.95705 -0.00005 0.00093 -0.00016 0.00077 1.95782 A32 1.93347 -0.00010 0.00038 0.00034 0.00073 1.93420 D1 -0.00853 0.00002 -0.00435 0.00046 -0.00389 -0.01241 D2 -3.12137 -0.00016 -0.00321 -0.01102 -0.01422 -3.13560 D3 -3.11348 0.00030 -0.00622 0.01177 0.00555 -3.10794 D4 0.05686 0.00012 -0.00508 0.00029 -0.00479 0.05207 D5 -1.97717 0.00026 -0.00111 0.03711 0.03600 -1.94116 D6 1.12839 0.00045 0.00428 0.03373 0.03800 1.16639 D7 1.13031 0.00000 0.00065 0.02659 0.02724 1.15755 D8 -2.04733 0.00019 0.00603 0.02321 0.02924 -2.01809 D9 2.29494 0.00005 0.01372 -0.00162 0.01210 2.30704 D10 -0.88096 0.00025 0.01135 0.00265 0.01400 -0.86697 D11 -0.81951 -0.00012 0.01480 -0.01245 0.00235 -0.81716 D12 2.28778 0.00009 0.01243 -0.00819 0.00424 2.29202 D13 0.05411 -0.00019 -0.00055 -0.00741 -0.00797 0.04615 D14 -3.09841 -0.00030 -0.00061 -0.00593 -0.00654 -3.10495 D15 -3.12382 0.00002 -0.00306 -0.00296 -0.00602 -3.12984 D16 0.00684 -0.00009 -0.00311 -0.00148 -0.00459 0.00226 D17 -0.16641 0.00031 0.02504 0.05659 0.08163 -0.08478 D18 2.97379 0.00004 0.02504 0.05528 0.08032 3.05411 D19 2.96505 0.00021 0.02500 0.05798 0.08298 3.04803 D20 -0.17793 -0.00006 0.02500 0.05667 0.08167 -0.09626 D21 0.05700 0.00014 -0.00691 0.01430 0.00738 0.06438 D22 -3.11636 0.00030 -0.00218 0.01132 0.00914 -3.10722 D23 3.12173 0.00021 -0.00120 0.00033 -0.00086 3.12087 D24 -0.02113 -0.00003 -0.00120 -0.00087 -0.00207 -0.02320 D25 0.99053 -0.00014 0.02468 -0.03003 -0.00537 0.98516 D26 3.04764 -0.00008 0.02244 -0.02819 -0.00573 3.04191 D27 -1.18277 0.00001 0.02265 -0.02852 -0.00588 -1.18865 D28 3.12642 0.00000 -0.00043 -0.00083 -0.00126 3.12516 D29 -1.08028 -0.00001 -0.00063 -0.00105 -0.00168 -1.08196 D30 1.04491 0.00000 -0.00049 -0.00047 -0.00095 1.04396 Item Value Threshold Converged? Maximum Force 0.001194 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.233150 0.001800 NO RMS Displacement 0.065394 0.001200 NO Predicted change in Energy=-5.190131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042253 1.003149 -1.016634 2 1 0 -3.130306 0.896714 -0.974427 3 6 0 -1.316055 1.211588 0.085700 4 1 0 -1.811193 1.291706 1.064172 5 6 0 0.141459 1.375878 0.148724 6 1 0 0.483496 2.232943 0.747615 7 6 0 1.014138 0.545407 -0.432222 8 1 0 0.717847 -0.317861 -1.048620 9 6 0 -1.477506 0.838587 -2.378463 10 6 0 2.472073 0.758776 -0.280342 11 8 0 -0.788275 -0.070247 -2.774014 12 8 0 -1.787784 1.796106 -3.330311 13 8 0 3.059176 1.668568 0.261395 14 8 0 3.133948 -0.288397 -0.874661 15 6 0 4.586243 -0.238104 -0.848580 16 1 0 4.862226 -1.168867 -1.356102 17 1 0 4.931680 0.644654 -1.395848 18 1 0 4.936556 -0.213914 0.187842 19 6 0 -2.572603 2.948989 -2.949615 20 1 0 -2.096246 3.486054 -2.125438 21 1 0 -2.553169 3.550780 -3.869793 22 1 0 -3.593779 2.642662 -2.707059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094060 0.000000 3 C 1.336394 2.124740 0.000000 4 H 2.113388 2.460074 1.099540 0.000000 5 C 2.503115 3.492208 1.468098 2.158236 0.000000 6 H 3.317284 4.220249 2.172482 2.500346 1.100100 7 C 3.145249 4.194498 2.478273 3.283086 1.337441 8 H 3.060106 4.035961 2.786154 3.667512 2.152814 9 C 1.483441 2.169433 2.497457 3.488323 3.049000 10 C 4.580501 5.646896 3.832615 4.520852 2.448811 11 O 2.411022 3.107835 3.177990 4.199161 3.390882 12 O 2.458992 2.856827 3.497616 4.423398 4.000283 13 O 5.301011 6.358671 4.402538 4.950452 2.934524 14 O 5.336788 6.376153 4.793201 5.541680 3.573810 15 C 6.745807 7.800562 6.149114 6.850264 4.832768 16 H 7.246014 8.263949 6.776172 7.513099 5.570086 17 H 6.993430 8.076927 6.445975 7.206713 5.085922 18 H 7.185805 8.225487 6.413863 6.969000 5.051923 19 C 2.793561 2.902453 3.716263 4.408721 4.409140 20 H 2.719776 3.016420 3.266653 3.882015 3.825178 21 H 3.859013 3.969924 4.759012 5.477040 5.304687 22 H 2.820067 2.503030 3.877564 4.384619 4.869522 6 7 8 9 10 6 H 0.000000 7 C 2.126353 0.000000 8 H 3.128575 1.101347 0.000000 9 C 3.944885 3.175232 2.815215 0.000000 10 C 2.680355 1.481273 2.196977 4.472992 0.000000 11 O 4.395903 3.018561 2.303628 1.207262 4.187547 12 O 4.688179 4.220656 3.994141 1.385327 5.340857 13 O 2.681242 2.434087 3.338242 5.314057 1.210739 14 O 4.001729 2.320469 2.422535 4.979661 1.373996 15 C 5.048410 3.680649 3.874385 6.345775 2.405489 16 H 5.930532 4.312779 4.242007 6.728097 3.253597 17 H 5.186853 4.035537 4.336287 6.486973 2.703154 18 H 5.111771 4.043070 4.397402 6.988124 2.690539 19 C 4.849945 4.997918 5.011303 2.445250 6.113167 20 H 4.059531 4.603138 4.852673 2.730557 5.631338 21 H 5.681416 5.794381 5.798703 3.276753 6.777353 22 H 5.359740 5.550339 5.486825 2.800227 6.799452 11 12 13 14 15 11 O 0.000000 12 O 2.189009 0.000000 13 O 5.200006 6.034040 0.000000 14 O 4.363366 5.882077 2.264051 0.000000 15 C 5.711472 7.136191 2.683165 1.453399 0.000000 16 H 5.928372 7.543951 3.730726 1.998488 1.095474 17 H 5.926914 7.086550 2.702059 2.091425 1.094573 18 H 6.447241 7.850754 2.659644 2.093766 1.094292 19 C 3.511474 1.445686 6.608100 6.881194 8.113013 20 H 3.844310 2.098283 5.964780 6.570073 7.755989 21 H 4.174617 1.988903 7.218577 7.486882 8.628707 22 H 3.903231 2.089669 7.349993 7.563803 8.869358 16 17 18 19 20 16 H 0.000000 17 H 1.815285 0.000000 18 H 1.816926 1.801454 0.000000 19 C 8.647120 8.002401 8.731269 0.000000 20 H 8.407169 7.615616 8.276554 1.092988 0.000000 21 H 9.142308 8.401723 9.313073 1.099663 1.804368 22 H 9.373199 8.854082 9.450244 1.093376 1.814442 21 22 21 H 0.000000 22 H 1.805408 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 2.184488 0.755962 -0.835301 2 1 0 3.145920 1.001549 -1.296066 3 6 0 1.217029 1.668716 -0.705482 4 1 0 1.380931 2.698227 -1.055099 5 6 0 -0.103634 1.456108 -0.100537 6 1 0 -0.406124 2.223023 0.627860 7 6 0 -0.916792 0.442083 -0.415618 8 1 0 -0.652252 -0.353195 -1.130123 9 6 0 2.058192 -0.667468 -0.437188 10 6 0 -2.254447 0.327346 0.210229 11 8 0 1.336460 -1.498907 -0.932459 12 8 0 2.869922 -1.130297 0.585560 13 8 0 -2.751631 1.005608 1.081240 14 8 0 -2.920608 -0.727046 -0.366270 15 6 0 -4.251574 -1.011831 0.143431 16 1 0 -4.563258 -1.860031 -0.475822 17 1 0 -4.188114 -1.279751 1.202808 18 1 0 -4.896071 -0.138884 0.001786 19 6 0 3.741573 -0.205862 1.275235 20 1 0 3.169063 0.624386 1.696593 21 1 0 4.156661 -0.837870 2.073688 22 1 0 4.531096 0.137366 0.601203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7996665 0.4153454 0.3852740 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 404.6737582943 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002354 0.002306 0.000069 Ang= -0.38 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) = -0.216229932076 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9945 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 0.000313409 -0.000139085 0.000295626 2 1 -0.000130626 -0.000032413 -0.000064056 3 6 -0.000206798 -0.000060168 -0.000351398 4 1 -0.000065912 0.000049806 0.000095300 5 6 -0.000366681 -0.000013952 0.000020973 6 1 0.000226144 0.000152892 0.000075522 7 6 0.000457737 -0.000352866 0.000102760 8 1 0.000176717 0.000103271 0.000042459 9 6 0.000100948 0.000318930 -0.000730929 10 6 -0.001474480 0.000400207 -0.000241294 11 8 -0.000373949 0.000200451 0.000101857 12 8 0.000138927 -0.000744271 0.001084012 13 8 0.000526773 0.000412656 0.000379131 14 8 0.000730132 -0.000522012 -0.000403576 15 6 0.000004882 -0.000126941 0.000035972 16 1 0.000048622 0.000004763 0.000017892 17 1 -0.000071646 -0.000006591 -0.000013863 18 1 -0.000019313 -0.000022457 0.000022384 19 6 0.000009921 0.000075414 -0.000715683 20 1 -0.000010184 -0.000048366 0.000123654 21 1 -0.000189935 0.000215000 0.000119343 22 1 0.000175310 0.000135732 0.000003914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474480 RMS 0.000353815 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 0.000994354 RMS 0.000256553 Search for a local minimum. Step number 33 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 30 31 32 33 DE= -5.53D-05 DEPred=-5.19D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 3.1318D+00 5.3796D-01 Trust test= 1.07D+00 RLast= 1.79D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 0 1 1 0 1 1 1 0 -1 1 0 1 0 -1 1 1 ITU= 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00186 0.00353 0.00535 0.01219 Eigenvalues --- 0.01295 0.01347 0.01567 0.01614 0.02208 Eigenvalues --- 0.02402 0.02492 0.03255 0.04866 0.05006 Eigenvalues --- 0.10383 0.10491 0.10843 0.11044 0.14146 Eigenvalues --- 0.14944 0.15527 0.15767 0.16010 0.16021 Eigenvalues --- 0.16083 0.16173 0.16296 0.16880 0.18056 Eigenvalues --- 0.20510 0.21650 0.22742 0.23739 0.24812 Eigenvalues --- 0.25377 0.26486 0.28905 0.31447 0.34580 Eigenvalues --- 0.35759 0.35898 0.36831 0.37052 0.37218 Eigenvalues --- 0.37243 0.37246 0.37257 0.37363 0.38473 Eigenvalues --- 0.39120 0.41301 0.43177 0.44500 0.50643 Eigenvalues --- 0.54833 0.57713 0.81641 0.85070 0.92694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-1.01955669D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22450 -0.02600 -0.42328 0.22479 Iteration 1 RMS(Cart)= 0.04675395 RMS(Int)= 0.00040482 Iteration 2 RMS(Cart)= 0.00087451 RMS(Int)= 0.00000845 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06747 0.00013 -0.00045 0.00056 0.00011 2.06759 R2 2.52542 -0.00020 -0.00046 0.00012 -0.00034 2.52508 R3 2.80330 -0.00006 -0.00050 0.00062 0.00013 2.80342 R4 2.07783 0.00012 -0.00025 0.00038 0.00013 2.07796 R5 2.77430 0.00024 0.00060 -0.00043 0.00018 2.77448 R6 2.07889 0.00023 -0.00069 0.00045 -0.00025 2.07864 R7 2.52740 0.00034 0.00009 0.00006 0.00015 2.52754 R8 2.08124 -0.00015 0.00046 -0.00019 0.00027 2.08152 R9 2.79920 -0.00025 0.00034 -0.00078 -0.00043 2.79877 R10 2.28139 -0.00040 -0.00018 -0.00029 -0.00047 2.28093 R11 2.61789 -0.00070 0.00008 -0.00143 -0.00135 2.61654 R12 2.28797 0.00074 0.00041 0.00008 0.00049 2.28845 R13 2.59648 0.00099 0.00053 0.00067 0.00120 2.59768 R14 2.73195 0.00019 0.00052 -0.00015 0.00037 2.73232 R15 2.74653 -0.00004 -0.00009 -0.00001 -0.00010 2.74642 R16 2.07015 0.00000 -0.00001 0.00002 0.00001 2.07016 R17 2.06844 -0.00002 -0.00012 0.00003 -0.00009 2.06836 R18 2.06791 0.00001 0.00000 -0.00002 -0.00002 2.06789 R19 2.06545 0.00007 -0.00024 0.00048 0.00024 2.06569 R20 2.07806 0.00001 0.00045 -0.00038 0.00007 2.07813 R21 2.06618 -0.00020 -0.00042 -0.00039 -0.00082 2.06537 A1 2.12207 -0.00001 -0.00038 0.00118 0.00080 2.12287 A2 1.98584 -0.00018 0.00020 -0.00130 -0.00110 1.98475 A3 2.17446 0.00019 0.00022 0.00009 0.00031 2.17477 A4 2.09520 -0.00015 -0.00046 0.00029 -0.00018 2.09502 A5 2.20477 0.00027 0.00050 -0.00049 0.00000 2.20477 A6 1.98309 -0.00013 -0.00005 0.00017 0.00012 1.98321 A7 2.00339 -0.00013 -0.00027 0.00036 0.00008 2.00347 A8 2.16477 0.00060 -0.00017 0.00101 0.00084 2.16561 A9 2.11456 -0.00047 0.00041 -0.00126 -0.00085 2.11371 A10 2.15829 0.00028 0.00002 0.00099 0.00101 2.15931 A11 2.10393 -0.00027 0.00003 -0.00027 -0.00024 2.10369 A12 2.02092 -0.00001 -0.00005 -0.00072 -0.00077 2.02016 A13 2.21635 -0.00018 0.00003 -0.00084 -0.00078 2.21557 A14 2.05875 0.00031 0.00161 -0.00002 0.00162 2.06037 A15 2.00763 -0.00013 -0.00179 0.00087 -0.00089 2.00674 A16 2.25414 0.00012 -0.00003 0.00025 0.00022 2.25436 A17 1.89652 0.00021 0.00001 0.00039 0.00039 1.89691 A18 2.13252 -0.00033 0.00003 -0.00064 -0.00062 2.13190 A19 2.08501 0.00086 0.00065 0.00076 0.00141 2.08642 A20 2.03444 0.00010 0.00023 -0.00005 0.00018 2.03463 A21 1.78649 0.00010 0.00039 -0.00008 0.00031 1.78680 A22 1.91164 -0.00011 -0.00042 0.00001 -0.00041 1.91123 A23 1.91521 -0.00003 -0.00018 -0.00013 -0.00031 1.91490 A24 1.95420 0.00001 0.00005 -0.00001 0.00005 1.95425 A25 1.95727 -0.00002 -0.00012 -0.00007 -0.00019 1.95708 A26 1.93337 0.00005 0.00026 0.00024 0.00050 1.93387 A27 1.93245 -0.00016 -0.00131 -0.00038 -0.00167 1.93078 A28 1.77876 0.00054 0.00264 0.00002 0.00268 1.78143 A29 1.91986 0.00005 0.00026 0.00046 0.00072 1.92058 A30 1.93304 -0.00007 -0.00001 0.00032 0.00034 1.93338 A31 1.95782 -0.00014 -0.00101 -0.00031 -0.00131 1.95651 A32 1.93420 -0.00016 -0.00032 -0.00008 -0.00040 1.93380 D1 -0.01241 0.00006 0.00212 -0.00107 0.00106 -0.01136 D2 -3.13560 0.00023 0.00307 0.00111 0.00418 -3.13142 D3 -3.10794 0.00001 0.00109 -0.00049 0.00060 -3.10734 D4 0.05207 0.00018 0.00204 0.00168 0.00372 0.05579 D5 -1.94116 0.00017 0.01408 0.02631 0.04039 -1.90078 D6 1.16639 0.00015 0.01170 0.02684 0.03855 1.20494 D7 1.15755 0.00022 0.01502 0.02583 0.04085 1.19840 D8 -2.01809 0.00020 0.01265 0.02636 0.03902 -1.97907 D9 2.30704 -0.00010 -0.00218 0.00879 0.00661 2.31366 D10 -0.86697 -0.00005 -0.00348 0.01269 0.00921 -0.85775 D11 -0.81716 0.00005 -0.00128 0.01085 0.00957 -0.80759 D12 2.29202 0.00010 -0.00258 0.01474 0.01217 2.30419 D13 0.04615 -0.00002 0.00040 -0.00426 -0.00386 0.04228 D14 -3.10495 -0.00010 0.00090 -0.00371 -0.00281 -3.10775 D15 -3.12984 0.00004 -0.00099 -0.00010 -0.00109 -3.13092 D16 0.00226 -0.00004 -0.00049 0.00046 -0.00003 0.00223 D17 -0.08478 0.00015 0.03856 -0.00789 0.03068 -0.05410 D18 3.05411 -0.00004 0.03875 -0.01032 0.02843 3.08254 D19 3.04803 0.00008 0.03903 -0.00736 0.03166 3.07969 D20 -0.09626 -0.00011 0.03921 -0.00980 0.02941 -0.06685 D21 0.06438 0.00011 -0.00026 0.00112 0.00087 0.06525 D22 -3.10722 0.00009 -0.00230 0.00156 -0.00076 -3.10798 D23 3.12087 0.00021 0.00372 0.00273 0.00645 3.12732 D24 -0.02320 0.00004 0.00389 0.00050 0.00439 -0.01880 D25 0.98516 -0.00017 -0.00132 0.00871 0.00741 0.99257 D26 3.04191 -0.00003 -0.00039 0.00892 0.00850 3.05042 D27 -1.18865 0.00009 0.00069 0.00905 0.00975 -1.17890 D28 3.12516 0.00000 -0.00063 -0.00049 -0.00112 3.12404 D29 -1.08196 0.00001 -0.00055 -0.00053 -0.00108 -1.08304 D30 1.04396 -0.00002 -0.00062 -0.00031 -0.00093 1.04303 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.166042 0.001800 NO RMS Displacement 0.047135 0.001200 NO Predicted change in Energy=-1.941042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060462 0.984359 -1.006216 2 1 0 -3.148823 0.880606 -0.963765 3 6 0 -1.334410 1.207918 0.093030 4 1 0 -1.829911 1.302744 1.070079 5 6 0 0.122970 1.375130 0.153592 6 1 0 0.464150 2.236380 0.746702 7 6 0 0.997338 0.544726 -0.425082 8 1 0 0.703765 -0.323920 -1.035453 9 6 0 -1.495906 0.798657 -2.365476 10 6 0 2.454552 0.764641 -0.277935 11 8 0 -0.841025 -0.136409 -2.757476 12 8 0 -1.764350 1.765398 -3.319681 13 8 0 3.039436 1.665022 0.282190 14 8 0 3.120288 -0.264568 -0.900138 15 6 0 4.572348 -0.208913 -0.875017 16 1 0 4.851669 -1.125738 -1.405574 17 1 0 4.912837 0.688507 -1.401034 18 1 0 4.923906 -0.208886 0.161256 19 6 0 -2.506032 2.949070 -2.946314 20 1 0 -2.008380 3.472420 -2.125736 21 1 0 -2.467495 3.545298 -3.869550 22 1 0 -3.536793 2.682731 -2.699083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094119 0.000000 3 C 1.336215 2.125099 0.000000 4 H 2.113178 2.460539 1.099608 0.000000 5 C 2.503044 3.492517 1.468191 2.158456 0.000000 6 H 3.318726 4.221066 2.172519 2.497792 1.099970 7 C 3.143426 4.194477 2.478974 3.286857 1.337518 8 H 3.058332 4.037134 2.788217 3.674073 2.153583 9 C 1.483508 2.168788 2.497564 3.488367 3.049391 10 C 4.578648 5.646381 3.832798 4.523640 2.448507 11 O 2.410407 3.094778 3.189989 4.207046 3.418824 12 O 2.459639 2.872274 3.484570 4.414559 3.972142 13 O 5.303984 6.360995 4.401733 4.945963 2.933658 14 O 5.330219 6.373164 4.795720 5.553619 3.575314 15 C 6.740570 7.798167 6.150961 6.859842 4.833653 16 H 7.238062 8.260054 6.779332 7.527941 5.571888 17 H 6.990730 8.075795 6.444386 7.207519 5.082434 18 H 7.181102 8.223237 6.417048 6.980332 5.055507 19 C 2.796892 2.936363 3.693497 4.393056 4.358711 20 H 2.728825 3.060766 3.241162 3.866856 3.759869 21 H 3.863000 4.001047 4.738066 5.462188 5.254123 22 H 2.815993 2.531699 3.849864 4.361695 4.820937 6 7 8 9 10 6 H 0.000000 7 C 2.125808 0.000000 8 H 3.128678 1.101491 0.000000 9 C 3.948990 3.169523 2.804941 0.000000 10 C 2.679103 1.481043 2.196373 4.468233 0.000000 11 O 4.428642 3.046897 2.320970 1.207014 4.221474 12 O 4.660848 4.182781 3.959108 1.384614 5.296495 13 O 2.678492 2.434227 3.338777 5.322598 1.210997 14 O 4.002735 2.321110 2.421036 4.958519 1.374632 15 C 5.048438 3.681184 3.873617 6.329327 2.406113 16 H 5.931817 4.313663 4.240874 6.701972 3.254424 17 H 5.176823 4.037857 4.344530 6.481842 2.703759 18 H 5.119716 4.040998 4.388045 6.972339 2.690419 19 C 4.792523 4.940757 4.966553 2.445813 6.041471 20 H 3.986490 4.527467 4.791310 2.732968 5.537527 21 H 5.622952 5.733485 5.749769 3.278759 6.697634 22 H 5.299076 5.504587 5.458016 2.797542 6.740715 11 12 13 14 15 11 O 0.000000 12 O 2.187573 0.000000 13 O 5.248114 6.004990 0.000000 14 O 4.377000 5.816754 2.264454 0.000000 15 C 5.731799 7.073050 2.683390 1.453344 0.000000 16 H 5.934069 7.469550 3.731096 1.998690 1.095481 17 H 5.968865 7.030343 2.701195 2.091048 1.094527 18 H 6.462096 7.794067 2.660335 2.093490 1.094282 19 C 3.511138 1.445882 6.544023 6.794835 8.022880 20 H 3.845187 2.097374 5.877520 6.463003 7.643462 21 H 4.175773 1.991184 7.148333 7.386190 8.521780 22 H 3.901041 2.090023 7.291810 7.499299 8.800397 16 17 18 19 20 16 H 0.000000 17 H 1.815281 0.000000 18 H 1.816808 1.801717 0.000000 19 C 8.550655 7.908075 8.650645 0.000000 20 H 8.289872 7.495240 8.175509 1.093116 0.000000 21 H 9.025515 8.290002 9.218140 1.099699 1.804712 22 H 9.302897 8.778274 9.387567 1.092944 1.813389 21 22 21 H 0.000000 22 H 1.804831 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 2.195176 0.756415 -0.838830 2 1 0 3.160837 1.000660 -1.291533 3 6 0 1.231232 1.672355 -0.707158 4 1 0 1.401790 2.703802 -1.047988 5 6 0 -0.092352 1.461954 -0.107623 6 1 0 -0.396821 2.229530 0.619054 7 6 0 -0.905269 0.447677 -0.422838 8 1 0 -0.640915 -0.348799 -1.136298 9 6 0 2.060582 -0.669764 -0.453223 10 6 0 -2.243929 0.334617 0.200617 11 8 0 1.367220 -1.502626 -0.984705 12 8 0 2.828957 -1.134622 0.600657 13 8 0 -2.753607 1.031800 1.049544 14 8 0 -2.896308 -0.743092 -0.349437 15 6 0 -4.229296 -1.023982 0.156974 16 1 0 -4.528871 -1.892604 -0.439539 17 1 0 -4.172553 -1.260040 1.224235 18 1 0 -4.879416 -0.160946 -0.016137 19 6 0 3.664899 -0.211372 1.335085 20 1 0 3.067536 0.608398 1.742559 21 1 0 4.056134 -0.847596 2.142236 22 1 0 4.475914 0.148523 0.696917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7624178 0.4196029 0.3891956 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 404.9176190779 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001230 0.002540 0.000208 Ang= 0.32 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) = -0.216261497813 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9945 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 0.000323712 0.000047101 0.000251934 2 1 -0.000132042 -0.000100692 -0.000072763 3 6 -0.000155422 0.000162234 -0.000148598 4 1 -0.000033279 -0.000034406 0.000083042 5 6 -0.000446047 -0.000157796 -0.000251929 6 1 0.000220644 0.000202130 0.000184258 7 6 0.000437214 -0.000440659 -0.000133126 8 1 0.000124046 0.000218932 0.000123819 9 6 -0.000084450 0.000262418 -0.000644839 10 6 -0.000862606 0.000197658 0.000016135 11 8 -0.000000532 -0.000168381 0.000185532 12 8 -0.000116768 -0.000095364 0.000611421 13 8 0.000282303 0.000151931 0.000088129 14 8 0.000366625 -0.000237364 -0.000175400 15 6 -0.000054502 -0.000025484 0.000008127 16 1 0.000016182 0.000000569 0.000010833 17 1 -0.000009478 0.000004400 -0.000003170 18 1 0.000011221 -0.000005844 0.000020746 19 6 0.000159882 0.000026119 -0.000380617 20 1 -0.000002687 -0.000006848 0.000071886 21 1 -0.000024745 -0.000011686 0.000130776 22 1 -0.000019271 0.000011031 0.000023803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862606 RMS 0.000228443 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 0.000436655 RMS 0.000144272 Search for a local minimum. Step number 34 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 31 32 33 34 DE= -3.16D-05 DEPred=-1.94D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 3.1318D+00 3.0986D-01 Trust test= 1.63D+00 RLast= 1.03D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 0 1 1 0 1 1 1 0 -1 1 0 1 0 -1 1 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00131 0.00179 0.00264 0.00544 0.01148 Eigenvalues --- 0.01292 0.01301 0.01580 0.01621 0.02211 Eigenvalues --- 0.02409 0.02492 0.03261 0.04836 0.05002 Eigenvalues --- 0.10306 0.10392 0.10830 0.11041 0.14217 Eigenvalues --- 0.14911 0.15299 0.15743 0.15998 0.16021 Eigenvalues --- 0.16046 0.16195 0.16290 0.16639 0.18085 Eigenvalues --- 0.20419 0.21678 0.22735 0.23360 0.24730 Eigenvalues --- 0.25356 0.27015 0.28900 0.31435 0.33850 Eigenvalues --- 0.35644 0.35893 0.36818 0.37102 0.37222 Eigenvalues --- 0.37225 0.37247 0.37271 0.37366 0.38714 Eigenvalues --- 0.39394 0.41325 0.42870 0.43499 0.50545 Eigenvalues --- 0.54739 0.57966 0.81713 0.84136 0.93040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.08922621D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04292 -1.07249 -0.17361 0.32308 -0.11991 Iteration 1 RMS(Cart)= 0.05049948 RMS(Int)= 0.00049781 Iteration 2 RMS(Cart)= 0.00111327 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06759 0.00014 0.00031 0.00012 0.00043 2.06801 R2 2.52508 -0.00020 0.00003 -0.00075 -0.00072 2.52436 R3 2.80342 -0.00003 0.00064 -0.00013 0.00050 2.80393 R4 2.07796 0.00009 0.00022 -0.00006 0.00017 2.07812 R5 2.77448 0.00007 -0.00002 0.00038 0.00036 2.77484 R6 2.07864 0.00033 0.00000 0.00045 0.00044 2.07909 R7 2.52754 0.00031 0.00012 0.00041 0.00053 2.52807 R8 2.08152 -0.00027 -0.00005 -0.00035 -0.00041 2.08111 R9 2.79877 -0.00024 -0.00070 0.00018 -0.00052 2.79824 R10 2.28093 0.00007 -0.00033 0.00030 -0.00004 2.28089 R11 2.61654 -0.00037 -0.00130 -0.00027 -0.00157 2.61497 R12 2.28845 0.00029 0.00013 0.00013 0.00026 2.28871 R13 2.59768 0.00042 0.00101 0.00020 0.00121 2.59889 R14 2.73232 -0.00008 0.00012 -0.00019 -0.00007 2.73225 R15 2.74642 -0.00004 -0.00012 -0.00010 -0.00022 2.74621 R16 2.07016 0.00000 -0.00002 0.00003 0.00001 2.07017 R17 2.06836 0.00000 -0.00002 -0.00006 -0.00008 2.06828 R18 2.06789 0.00002 -0.00004 0.00005 0.00001 2.06790 R19 2.06569 0.00005 0.00035 -0.00012 0.00022 2.06591 R20 2.07813 -0.00012 -0.00017 -0.00021 -0.00038 2.07775 R21 2.06537 0.00002 -0.00069 0.00039 -0.00030 2.06507 A1 2.12287 0.00007 0.00123 0.00040 0.00163 2.12450 A2 1.98475 -0.00012 -0.00117 -0.00076 -0.00194 1.98281 A3 2.17477 0.00005 -0.00013 0.00035 0.00022 2.17499 A4 2.09502 0.00000 0.00027 0.00019 0.00046 2.09548 A5 2.20477 0.00000 -0.00047 -0.00082 -0.00129 2.20348 A6 1.98321 0.00000 0.00019 0.00071 0.00089 1.98411 A7 2.00347 -0.00009 0.00014 -0.00007 0.00006 2.00354 A8 2.16561 0.00044 0.00088 0.00047 0.00134 2.16695 A9 2.11371 -0.00035 -0.00089 -0.00055 -0.00144 2.11228 A10 2.15931 0.00018 0.00112 -0.00014 0.00097 2.16028 A11 2.10369 -0.00024 -0.00018 0.00000 -0.00018 2.10352 A12 2.02016 0.00007 -0.00093 0.00014 -0.00079 2.01936 A13 2.21557 -0.00022 -0.00098 -0.00090 -0.00190 2.21367 A14 2.06037 -0.00010 0.00099 -0.00049 0.00049 2.06086 A15 2.00674 0.00032 -0.00002 0.00143 0.00140 2.00814 A16 2.25436 0.00011 0.00036 0.00049 0.00085 2.25521 A17 1.89691 0.00015 0.00035 0.00004 0.00039 1.89730 A18 2.13190 -0.00026 -0.00072 -0.00052 -0.00124 2.13066 A19 2.08642 0.00027 0.00124 -0.00083 0.00042 2.08684 A20 2.03463 -0.00003 -0.00002 -0.00032 -0.00034 2.03429 A21 1.78680 0.00003 0.00014 0.00008 0.00022 1.78702 A22 1.91123 -0.00002 -0.00015 -0.00006 -0.00020 1.91103 A23 1.91490 0.00000 -0.00026 0.00012 -0.00014 1.91476 A24 1.95425 0.00000 -0.00001 0.00006 0.00005 1.95430 A25 1.95708 -0.00002 -0.00018 -0.00011 -0.00029 1.95679 A26 1.93387 0.00000 0.00042 -0.00008 0.00034 1.93421 A27 1.93078 -0.00004 -0.00031 -0.00045 -0.00077 1.93001 A28 1.78143 0.00012 0.00166 0.00000 0.00166 1.78309 A29 1.92058 0.00001 -0.00040 0.00007 -0.00034 1.92024 A30 1.93338 -0.00001 0.00037 0.00004 0.00040 1.93378 A31 1.95651 -0.00005 -0.00086 -0.00023 -0.00109 1.95542 A32 1.93380 -0.00002 -0.00023 0.00060 0.00037 1.93417 D1 -0.01136 0.00003 0.00050 0.00118 0.00168 -0.00968 D2 -3.13142 0.00005 0.00142 -0.00352 -0.00209 -3.13351 D3 -3.10734 0.00003 0.00253 0.00159 0.00412 -3.10322 D4 0.05579 0.00005 0.00345 -0.00311 0.00035 0.05614 D5 -1.90078 0.00007 0.03722 0.01791 0.05513 -1.84564 D6 1.20494 0.00016 0.03552 0.01931 0.05483 1.25977 D7 1.19840 0.00007 0.03539 0.01755 0.05295 1.25135 D8 -1.97907 0.00016 0.03368 0.01896 0.05264 -1.92643 D9 2.31366 -0.00001 0.00563 0.00506 0.01069 2.32435 D10 -0.85775 -0.00004 0.01023 -0.00064 0.00959 -0.84816 D11 -0.80759 0.00001 0.00650 0.00063 0.00713 -0.80046 D12 2.30419 -0.00002 0.01111 -0.00508 0.00603 2.31022 D13 0.04228 0.00000 -0.00514 0.00301 -0.00213 0.04015 D14 -3.10775 -0.00003 -0.00419 0.00256 -0.00163 -3.10938 D15 -3.13092 -0.00002 -0.00024 -0.00302 -0.00327 -3.13419 D16 0.00223 -0.00005 0.00071 -0.00347 -0.00277 -0.00054 D17 -0.05410 0.00002 0.00758 -0.00397 0.00361 -0.05049 D18 3.08254 -0.00003 0.00494 -0.00154 0.00340 3.08594 D19 3.07969 -0.00001 0.00847 -0.00439 0.00408 3.08378 D20 -0.06685 -0.00006 0.00583 -0.00196 0.00387 -0.06297 D21 0.06525 0.00004 0.00421 -0.00267 0.00153 0.06678 D22 -3.10798 0.00010 0.00267 -0.00148 0.00119 -3.10678 D23 3.12732 0.00006 0.00440 -0.00059 0.00381 3.13113 D24 -0.01880 0.00002 0.00199 0.00164 0.00362 -0.01518 D25 0.99257 -0.00007 0.00019 0.00166 0.00184 0.99441 D26 3.05042 -0.00004 0.00134 0.00150 0.00285 3.05327 D27 -1.17890 0.00001 0.00180 0.00221 0.00401 -1.17489 D28 3.12404 0.00000 -0.00075 -0.00025 -0.00099 3.12305 D29 -1.08304 0.00000 -0.00076 -0.00016 -0.00091 -1.08395 D30 1.04303 0.00000 -0.00050 -0.00021 -0.00072 1.04232 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.193318 0.001800 NO RMS Displacement 0.050920 0.001200 NO Predicted change in Energy=-1.282790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082443 0.958434 -0.998186 2 1 0 -3.170249 0.847705 -0.953338 3 6 0 -1.355364 1.200967 0.095880 4 1 0 -1.848480 1.303652 1.073440 5 6 0 0.101582 1.375970 0.148984 6 1 0 0.441196 2.241289 0.737489 7 6 0 0.979114 0.548191 -0.429304 8 1 0 0.689771 -0.326290 -1.032938 9 6 0 -1.520059 0.755903 -2.356233 10 6 0 2.435129 0.779256 -0.290382 11 8 0 -0.905163 -0.205685 -2.748776 12 8 0 -1.741203 1.737809 -3.305872 13 8 0 3.017184 1.684884 0.264498 14 8 0 3.106022 -0.246715 -0.913807 15 6 0 4.557634 -0.181841 -0.891673 16 1 0 4.841933 -1.097639 -1.421372 17 1 0 4.891164 0.716975 -1.419676 18 1 0 4.911111 -0.178300 0.143947 19 6 0 -2.430541 2.951800 -2.929701 20 1 0 -1.911542 3.448953 -2.105907 21 1 0 -2.365195 3.549966 -3.849931 22 1 0 -3.471926 2.729886 -2.683823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094346 0.000000 3 C 1.335832 2.125902 0.000000 4 H 2.113184 2.462273 1.099696 0.000000 5 C 2.502060 3.492715 1.468380 2.159303 0.000000 6 H 3.320699 4.224157 2.172915 2.496926 1.100205 7 C 3.140869 4.193034 2.480266 3.290022 1.337796 8 H 3.055633 4.035387 2.790935 3.679165 2.154204 9 C 1.483774 2.167872 2.497612 3.488631 3.048002 10 C 4.576194 5.644861 3.833389 4.525959 2.448377 11 O 2.409507 3.076336 3.205217 4.216311 3.451403 12 O 2.459529 2.892900 3.465398 4.402087 3.932279 13 O 5.303612 6.361471 4.402475 4.947162 2.934196 14 O 5.327257 6.371098 4.797834 5.558765 3.576211 15 C 6.738116 7.796406 6.152314 6.863429 4.833854 16 H 7.235572 8.258237 6.781749 7.533386 5.572762 17 H 6.990504 8.075948 6.445949 7.209897 5.082820 18 H 7.176798 8.219799 6.416649 6.982278 5.054438 19 C 2.797397 2.980000 3.657262 4.368103 4.286397 20 H 2.731106 3.111149 3.195409 3.835953 3.665305 21 H 3.863734 4.042348 4.701806 5.436221 5.177120 22 H 2.812486 2.574528 3.813683 4.334367 4.756873 6 7 8 9 10 6 H 0.000000 7 C 2.125404 0.000000 8 H 3.128684 1.101276 0.000000 9 C 3.952722 3.162604 2.793850 0.000000 10 C 2.677653 1.480767 2.195426 4.462263 0.000000 11 O 4.467035 3.082008 2.345732 1.206995 4.262788 12 O 4.622242 4.134000 3.916167 1.383784 5.239633 13 O 2.677503 2.434576 3.338414 5.321448 1.211132 14 O 4.002279 2.321714 2.420494 4.948379 1.375272 15 C 5.046860 3.681377 3.873137 6.321602 2.406302 16 H 5.930903 4.314432 4.241027 6.692123 3.254932 17 H 5.174853 4.038992 4.346225 6.479385 2.703940 18 H 5.117308 4.039431 4.384823 6.963015 2.689989 19 C 4.711686 4.863648 4.907131 2.445365 5.946486 20 H 3.883134 4.425077 4.708561 2.732845 5.414514 21 H 5.534699 5.647632 5.682748 3.279052 6.587134 22 H 5.220787 5.445585 5.420825 2.795301 6.665344 11 12 13 14 15 11 O 0.000000 12 O 2.187804 0.000000 13 O 5.295174 5.949167 0.000000 14 O 4.411167 5.758116 2.264370 0.000000 15 C 5.769883 7.013471 2.682234 1.453230 0.000000 16 H 5.965458 7.411395 3.730187 1.998770 1.095487 17 H 6.017908 6.970519 2.699090 2.090773 1.094486 18 H 6.495971 7.734727 2.659501 2.093292 1.094288 19 C 3.511299 1.445844 6.440939 6.704316 7.925141 20 H 3.844796 2.096890 5.746573 6.344684 7.517132 21 H 4.177218 1.992306 7.026881 7.278037 8.402574 22 H 3.900008 2.089632 7.203691 7.433875 8.727187 16 17 18 19 20 16 H 0.000000 17 H 1.815282 0.000000 18 H 1.816643 1.801896 0.000000 19 C 8.459426 7.802691 8.552467 0.000000 20 H 8.170037 7.362841 8.047819 1.093233 0.000000 21 H 8.912958 8.160069 9.099212 1.099498 1.804890 22 H 9.239262 8.694317 9.312847 1.092787 1.812689 21 22 21 H 0.000000 22 H 1.804769 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 2.208178 0.744373 -0.854013 2 1 0 3.175544 0.980071 -1.308151 3 6 0 1.249046 1.665365 -0.726399 4 1 0 1.423459 2.694126 -1.073621 5 6 0 -0.075917 1.461849 -0.127071 6 1 0 -0.382420 2.238448 0.589449 7 6 0 -0.889604 0.444418 -0.431122 8 1 0 -0.626888 -0.360129 -1.135745 9 6 0 2.066098 -0.680214 -0.464202 10 6 0 -2.228056 0.339320 0.193513 11 8 0 1.407978 -1.521885 -1.025723 12 8 0 2.782180 -1.130335 0.631003 13 8 0 -2.739366 1.047761 1.032271 14 8 0 -2.880302 -0.746964 -0.341217 15 6 0 -4.214951 -1.017802 0.165968 16 1 0 -4.514677 -1.895024 -0.417760 17 1 0 -4.161134 -1.237367 1.236853 18 1 0 -4.863124 -0.156495 -0.022415 19 6 0 3.569797 -0.194586 1.402041 20 1 0 2.943184 0.620639 1.773418 21 1 0 3.927363 -0.821226 2.231718 22 1 0 4.407227 0.172009 0.803290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7275611 0.4238726 0.3942002 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 405.2462643321 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004802 0.003059 0.000688 Ang= 0.66 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) = -0.216280236514 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9945 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 0.000086944 -0.000014511 0.000082756 2 1 -0.000075426 -0.000026071 -0.000052197 3 6 0.000152848 -0.000039789 0.000121777 4 1 0.000038915 0.000063647 0.000001262 5 6 -0.000306210 -0.000248559 -0.000159939 6 1 0.000144560 0.000191682 0.000091153 7 6 0.000163315 -0.000241016 -0.000218221 8 1 0.000043490 0.000216651 0.000164536 9 6 0.000005389 0.000006235 -0.000444579 10 6 -0.000307051 0.000028642 0.000045404 11 8 0.000001900 -0.000043464 0.000207902 12 8 -0.000037757 0.000127514 0.000085390 13 8 0.000033353 0.000023735 -0.000011182 14 8 0.000007657 -0.000024080 0.000012977 15 6 -0.000034139 -0.000008885 -0.000015391 16 1 -0.000002370 -0.000002318 -0.000000471 17 1 0.000031740 0.000021219 0.000001143 18 1 0.000031748 0.000012890 0.000019573 19 6 0.000103156 0.000021922 -0.000043632 20 1 0.000009536 0.000035194 0.000019092 21 1 0.000046253 -0.000094492 0.000059199 22 1 -0.000137849 -0.000006145 0.000033448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444579 RMS 0.000119719 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 0.000301404 RMS 0.000087977 Search for a local minimum. Step number 35 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 31 32 33 34 35 DE= -1.87D-05 DEPred=-1.28D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 3.1318D+00 3.3021D-01 Trust test= 1.46D+00 RLast= 1.10D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 1 1 0 -1 1 0 1 0 -1 ITU= 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00119 0.00149 0.00233 0.00528 0.01131 Eigenvalues --- 0.01293 0.01311 0.01576 0.01633 0.02275 Eigenvalues --- 0.02386 0.02511 0.03321 0.04873 0.04973 Eigenvalues --- 0.10293 0.10391 0.10800 0.11037 0.13887 Eigenvalues --- 0.14903 0.15147 0.15757 0.15975 0.16020 Eigenvalues --- 0.16037 0.16193 0.16290 0.16801 0.18131 Eigenvalues --- 0.20381 0.21544 0.22323 0.22830 0.24490 Eigenvalues --- 0.25359 0.26458 0.29181 0.31426 0.34205 Eigenvalues --- 0.35568 0.35898 0.36791 0.37119 0.37209 Eigenvalues --- 0.37226 0.37247 0.37294 0.37347 0.38490 Eigenvalues --- 0.39100 0.41368 0.43187 0.45032 0.50329 Eigenvalues --- 0.54632 0.58156 0.81838 0.84582 0.93097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.45067481D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30331 -0.19891 -0.15457 0.01622 0.03395 Iteration 1 RMS(Cart)= 0.02636236 RMS(Int)= 0.00013558 Iteration 2 RMS(Cart)= 0.00027395 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06801 0.00008 0.00015 0.00017 0.00032 2.06833 R2 2.52436 0.00004 -0.00025 0.00020 -0.00004 2.52431 R3 2.80393 0.00007 0.00024 0.00056 0.00080 2.80472 R4 2.07812 -0.00001 0.00006 -0.00006 0.00000 2.07813 R5 2.77484 -0.00020 0.00008 -0.00065 -0.00057 2.77426 R6 2.07909 0.00024 0.00027 0.00040 0.00067 2.07976 R7 2.52807 -0.00004 0.00023 -0.00029 -0.00007 2.52800 R8 2.08111 -0.00027 -0.00031 -0.00042 -0.00073 2.08038 R9 2.79824 -0.00022 -0.00021 -0.00057 -0.00078 2.79746 R10 2.28089 -0.00003 -0.00008 -0.00015 -0.00023 2.28066 R11 2.61497 -0.00004 -0.00068 0.00003 -0.00065 2.61432 R12 2.28871 0.00003 0.00014 -0.00015 -0.00002 2.28869 R13 2.59889 0.00001 0.00071 -0.00035 0.00037 2.59925 R14 2.73225 -0.00003 -0.00004 0.00016 0.00013 2.73238 R15 2.74621 0.00003 -0.00013 0.00011 -0.00002 2.74619 R16 2.07017 0.00000 -0.00002 0.00004 0.00002 2.07019 R17 2.06828 0.00003 -0.00001 0.00004 0.00003 2.06831 R18 2.06790 0.00003 0.00001 0.00004 0.00005 2.06795 R19 2.06591 0.00003 0.00012 0.00004 0.00016 2.06607 R20 2.07775 -0.00010 -0.00016 -0.00010 -0.00026 2.07749 R21 2.06507 0.00014 -0.00013 0.00035 0.00022 2.06528 A1 2.12450 0.00009 0.00062 0.00063 0.00125 2.12575 A2 1.98281 -0.00003 -0.00063 -0.00036 -0.00099 1.98182 A3 2.17499 -0.00005 -0.00001 -0.00023 -0.00024 2.17475 A4 2.09548 0.00011 0.00023 0.00075 0.00098 2.09646 A5 2.20348 -0.00012 -0.00045 -0.00110 -0.00155 2.20193 A6 1.98411 0.00001 0.00023 0.00030 0.00054 1.98464 A7 2.00354 0.00001 -0.00003 0.00047 0.00044 2.00397 A8 2.16695 0.00014 0.00072 -0.00034 0.00038 2.16734 A9 2.11228 -0.00015 -0.00069 -0.00007 -0.00076 2.11152 A10 2.16028 0.00008 0.00039 0.00002 0.00041 2.16069 A11 2.10352 -0.00023 -0.00036 -0.00024 -0.00060 2.10292 A12 2.01936 0.00014 -0.00004 0.00023 0.00019 2.01955 A13 2.21367 -0.00017 -0.00067 -0.00065 -0.00132 2.21235 A14 2.06086 -0.00013 0.00033 -0.00014 0.00018 2.06104 A15 2.00814 0.00030 0.00032 0.00084 0.00116 2.00930 A16 2.25521 0.00000 0.00033 -0.00001 0.00031 2.25553 A17 1.89730 0.00005 0.00039 -0.00026 0.00012 1.89742 A18 2.13066 -0.00005 -0.00072 0.00028 -0.00044 2.13022 A19 2.08684 -0.00002 0.00037 -0.00003 0.00034 2.08718 A20 2.03429 -0.00002 -0.00017 0.00002 -0.00015 2.03414 A21 1.78702 -0.00001 0.00015 -0.00015 0.00000 1.78702 A22 1.91103 0.00003 -0.00008 0.00016 0.00008 1.91111 A23 1.91476 0.00003 -0.00009 0.00018 0.00009 1.91485 A24 1.95430 -0.00001 0.00001 0.00000 0.00001 1.95431 A25 1.95679 -0.00001 -0.00012 0.00001 -0.00011 1.95668 A26 1.93421 -0.00003 0.00011 -0.00017 -0.00006 1.93415 A27 1.93001 0.00004 -0.00010 0.00034 0.00024 1.93026 A28 1.78309 -0.00013 0.00104 -0.00103 0.00000 1.78309 A29 1.92024 0.00005 -0.00038 0.00026 -0.00012 1.92012 A30 1.93378 0.00000 0.00009 -0.00009 0.00001 1.93378 A31 1.95542 0.00000 -0.00054 0.00017 -0.00037 1.95505 A32 1.93417 0.00003 0.00002 0.00026 0.00028 1.93445 D1 -0.00968 -0.00003 0.00112 -0.00261 -0.00149 -0.01117 D2 -3.13351 0.00004 0.00051 0.00022 0.00073 -3.13278 D3 -3.10322 -0.00008 0.00173 -0.00366 -0.00193 -3.10515 D4 0.05614 0.00000 0.00112 -0.00083 0.00029 0.05642 D5 -1.84564 -0.00003 0.01891 0.00730 0.02621 -1.81943 D6 1.25977 0.00006 0.01809 0.00886 0.02695 1.28672 D7 1.25135 0.00002 0.01838 0.00830 0.02668 1.27802 D8 -1.92643 0.00011 0.01756 0.00985 0.02741 -1.89902 D9 2.32435 -0.00007 0.00210 -0.00438 -0.00228 2.32207 D10 -0.84816 -0.00006 0.00230 -0.00219 0.00011 -0.84805 D11 -0.80046 -0.00001 0.00152 -0.00171 -0.00019 -0.80065 D12 2.31022 0.00001 0.00172 0.00048 0.00220 2.31242 D13 0.04015 -0.00003 -0.00071 -0.00252 -0.00323 0.03692 D14 -3.10938 -0.00002 -0.00053 -0.00169 -0.00222 -3.11160 D15 -3.13419 -0.00001 -0.00049 -0.00019 -0.00068 -3.13487 D16 -0.00054 0.00000 -0.00030 0.00063 0.00033 -0.00021 D17 -0.05049 -0.00003 -0.00371 -0.00329 -0.00700 -0.05749 D18 3.08594 -0.00002 -0.00397 -0.00350 -0.00747 3.07848 D19 3.08378 -0.00002 -0.00353 -0.00254 -0.00607 3.07771 D20 -0.06297 -0.00001 -0.00379 -0.00274 -0.00653 -0.06951 D21 0.06678 -0.00001 0.00105 -0.00057 0.00048 0.06726 D22 -3.10678 0.00006 0.00031 0.00077 0.00109 -3.10570 D23 3.13113 -0.00001 0.00178 -0.00121 0.00057 3.13170 D24 -0.01518 -0.00001 0.00154 -0.00140 0.00015 -0.01503 D25 0.99441 0.00003 -0.00111 -0.00073 -0.00184 0.99257 D26 3.05327 -0.00002 -0.00048 -0.00124 -0.00172 3.05155 D27 -1.17489 -0.00003 -0.00008 -0.00138 -0.00145 -1.17634 D28 3.12305 0.00000 -0.00029 -0.00006 -0.00035 3.12270 D29 -1.08395 0.00000 -0.00023 -0.00007 -0.00030 -1.08425 D30 1.04232 0.00000 -0.00019 -0.00007 -0.00026 1.04205 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.100911 0.001800 NO RMS Displacement 0.026447 0.001200 NO Predicted change in Energy=-3.931184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093244 0.943298 -0.995464 2 1 0 -3.180774 0.828627 -0.949698 3 6 0 -1.365337 1.193687 0.096251 4 1 0 -1.856466 1.300841 1.074333 5 6 0 0.090762 1.374688 0.143811 6 1 0 0.429285 2.245500 0.725468 7 6 0 0.970074 0.548144 -0.433456 8 1 0 0.683246 -0.331709 -1.029732 9 6 0 -1.531821 0.736812 -2.353773 10 6 0 2.424876 0.788326 -0.301906 11 8 0 -0.935981 -0.235515 -2.748871 12 8 0 -1.729769 1.728290 -3.298065 13 8 0 3.004225 1.703772 0.239511 14 8 0 3.099447 -0.242478 -0.913709 15 6 0 4.550749 -0.170002 -0.895842 16 1 0 4.838479 -1.091331 -1.413987 17 1 0 4.878600 0.723398 -1.436480 18 1 0 4.906665 -0.150979 0.138800 19 6 0 -2.393702 2.954894 -2.916890 20 1 0 -1.867199 3.435662 -2.088036 21 1 0 -2.311796 3.556992 -3.833058 22 1 0 -3.440647 2.754254 -2.675886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094516 0.000000 3 C 1.335809 2.126755 0.000000 4 H 2.113755 2.464443 1.099696 0.000000 5 C 2.500785 3.492404 1.468076 2.159402 0.000000 6 H 3.319712 4.224481 2.173222 2.497748 1.100562 7 C 3.139413 4.192220 2.480214 3.290791 1.337760 8 H 3.055440 4.035273 2.791301 3.680006 2.154073 9 C 1.484196 2.167695 2.497813 3.489331 3.045913 10 C 4.573668 5.643099 3.832566 4.526211 2.447564 11 O 2.409002 3.067330 3.212737 4.221915 3.466203 12 O 2.459736 2.903383 3.455430 4.395069 3.909716 13 O 5.299781 6.358798 4.401567 4.948292 2.933552 14 O 5.326987 6.371008 4.797592 5.558347 3.575719 15 C 6.737359 7.795935 6.151746 6.862752 4.833056 16 H 7.236274 8.258948 6.781553 7.532364 5.572146 17 H 6.989239 8.074747 6.446487 7.211015 5.083788 18 H 7.175147 8.218949 6.414667 6.980182 5.051793 19 C 2.797977 3.001722 3.638462 4.353662 4.247059 20 H 2.730694 3.133357 3.170084 3.815515 3.614190 21 H 3.864078 4.063602 4.681930 5.420334 5.133247 22 H 2.814049 2.599095 3.798292 4.322751 4.724907 6 7 8 9 10 6 H 0.000000 7 C 2.125223 0.000000 8 H 3.128455 1.100889 0.000000 9 C 3.950165 3.159540 2.793088 0.000000 10 C 2.676048 1.480352 2.194876 4.457383 0.000000 11 O 4.482233 3.099727 2.363596 1.206875 4.281500 12 O 4.595415 4.109487 3.900202 1.383438 5.207838 13 O 2.675806 2.434365 3.337830 5.313742 1.211124 14 O 4.000838 2.321629 2.420631 4.947872 1.375466 15 C 5.044775 3.681137 3.873197 6.320248 2.406344 16 H 5.928971 4.314381 4.241538 6.693731 3.255045 17 H 5.175637 4.038979 4.345077 6.475732 2.704115 18 H 5.112164 4.038936 4.385818 6.960977 2.689943 19 C 4.662539 4.824405 4.881673 2.445368 5.894985 20 H 3.821797 4.373273 4.670960 2.732561 5.349819 21 H 5.478475 5.601886 5.652513 3.278728 6.524615 22 H 5.177298 5.417552 5.407354 2.795969 6.626085 11 12 13 14 15 11 O 0.000000 12 O 2.188206 0.000000 13 O 5.311919 5.909802 0.000000 14 O 4.433119 5.735016 2.264260 0.000000 15 C 5.791564 6.987066 2.681752 1.453220 0.000000 16 H 5.988216 7.392016 3.729765 1.998765 1.095495 17 H 6.037486 6.938721 2.698770 2.090835 1.094504 18 H 6.517845 7.706229 2.658857 2.093367 1.094314 19 C 3.511679 1.445911 6.376974 6.664129 7.878769 20 H 3.844660 2.097183 5.669894 6.290893 7.457359 21 H 4.177491 1.992265 6.948404 7.227733 8.343395 22 H 3.900948 2.089692 7.151184 7.406652 8.693804 16 17 18 19 20 16 H 0.000000 17 H 1.815312 0.000000 18 H 1.816607 1.801897 0.000000 19 C 8.422298 7.749682 8.501709 0.000000 20 H 8.118752 7.299775 7.981732 1.093317 0.000000 21 H 8.864832 8.091640 9.034981 1.099361 1.804851 22 H 9.215468 8.652767 9.275800 1.092901 1.812629 21 22 21 H 0.000000 22 H 1.804921 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 2.214354 0.734218 -0.865498 2 1 0 3.182696 0.963811 -1.321090 3 6 0 1.257380 1.658112 -0.743000 4 1 0 1.433569 2.685073 -1.094625 5 6 0 -0.066788 1.459196 -0.141119 6 1 0 -0.371384 2.238999 0.573280 7 6 0 -0.881945 0.440861 -0.437957 8 1 0 -0.622674 -0.366525 -1.139999 9 6 0 2.068918 -0.687976 -0.466691 10 6 0 -2.218026 0.340214 0.191487 11 8 0 1.428535 -1.536460 -1.038120 12 8 0 2.758330 -1.125047 0.650260 13 8 0 -2.723599 1.049251 1.033201 14 8 0 -2.877100 -0.742456 -0.342697 15 6 0 -4.211149 -1.007910 0.168866 16 1 0 -4.517138 -1.882659 -0.415338 17 1 0 -4.154563 -1.229625 1.239184 18 1 0 -4.856042 -0.143276 -0.015649 19 6 0 3.521117 -0.179090 1.433830 20 1 0 2.881687 0.637126 1.780618 21 1 0 3.858361 -0.796644 2.278512 22 1 0 4.372999 0.185664 0.854447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7127637 0.4258775 0.3970133 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 405.4413241921 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003325 0.001478 0.000555 Ang= 0.42 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) = -0.216284852278 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9945 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 0.000009511 0.000037112 0.000020075 2 1 0.000023006 -0.000011376 -0.000009618 3 6 -0.000092965 0.000066666 0.000052614 4 1 0.000031773 -0.000046155 -0.000042935 5 6 -0.000114737 0.000009740 -0.000119006 6 1 0.000053973 0.000068524 0.000068365 7 6 0.000025887 -0.000263935 -0.000204519 8 1 -0.000005672 0.000134455 0.000100383 9 6 -0.000029857 -0.000035667 -0.000077122 10 6 0.000064066 -0.000105418 0.000049787 11 8 0.000039659 -0.000059041 0.000105267 12 8 -0.000012141 0.000192799 -0.000059395 13 8 0.000006581 0.000074405 -0.000001252 14 8 -0.000036166 0.000043229 0.000029537 15 6 -0.000016967 -0.000017727 -0.000019776 16 1 -0.000004030 0.000001023 -0.000002891 17 1 0.000021320 0.000014298 0.000003816 18 1 0.000019346 0.000015854 0.000011239 19 6 0.000051277 -0.000028280 0.000083110 20 1 0.000010235 0.000005205 -0.000020207 21 1 0.000040540 -0.000073570 0.000007219 22 1 -0.000084640 -0.000022141 0.000025311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263935 RMS 0.000070136 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 0.000210082 RMS 0.000061140 Search for a local minimum. Step number 36 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 31 32 33 34 35 36 DE= -4.62D-06 DEPred=-3.93D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 3.1318D+00 1.6754D-01 Trust test= 1.17D+00 RLast= 5.58D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 -1 1 0 1 0 ITU= -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00098 0.00127 0.00248 0.00505 0.01114 Eigenvalues --- 0.01294 0.01314 0.01596 0.01657 0.02303 Eigenvalues --- 0.02455 0.02658 0.03305 0.04922 0.04982 Eigenvalues --- 0.10368 0.10392 0.10812 0.11042 0.13474 Eigenvalues --- 0.14886 0.15133 0.15762 0.15979 0.16020 Eigenvalues --- 0.16053 0.16177 0.16301 0.16939 0.17980 Eigenvalues --- 0.20283 0.21085 0.21959 0.22791 0.24525 Eigenvalues --- 0.25340 0.25898 0.29470 0.31412 0.35085 Eigenvalues --- 0.35506 0.36250 0.36687 0.36942 0.37206 Eigenvalues --- 0.37225 0.37250 0.37285 0.37341 0.37890 Eigenvalues --- 0.38968 0.41320 0.43282 0.45137 0.50242 Eigenvalues --- 0.55446 0.58095 0.81977 0.84679 0.93194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-5.97887723D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13694 0.13226 -0.49590 0.19754 0.02916 Iteration 1 RMS(Cart)= 0.01037181 RMS(Int)= 0.00002931 Iteration 2 RMS(Cart)= 0.00004549 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06833 -0.00002 0.00014 -0.00009 0.00005 2.06838 R2 2.52431 -0.00009 -0.00014 -0.00004 -0.00018 2.52413 R3 2.80472 -0.00005 0.00021 -0.00008 0.00013 2.80486 R4 2.07813 -0.00006 0.00002 -0.00019 -0.00017 2.07796 R5 2.77426 0.00001 -0.00005 0.00011 0.00006 2.77432 R6 2.07976 0.00011 0.00034 0.00018 0.00052 2.08028 R7 2.52800 0.00013 0.00012 0.00015 0.00027 2.52827 R8 2.08038 -0.00016 -0.00034 -0.00032 -0.00066 2.07972 R9 2.79746 0.00006 -0.00014 0.00012 -0.00002 2.79743 R10 2.28066 0.00003 0.00005 -0.00008 -0.00002 2.28064 R11 2.61432 0.00003 -0.00025 0.00002 -0.00023 2.61409 R12 2.28869 0.00006 -0.00002 0.00016 0.00014 2.28883 R13 2.59925 -0.00006 0.00018 -0.00006 0.00012 2.59937 R14 2.73238 -0.00008 -0.00011 -0.00001 -0.00012 2.73226 R15 2.74619 0.00002 -0.00005 0.00005 0.00000 2.74619 R16 2.07019 0.00000 0.00000 0.00000 -0.00001 2.07018 R17 2.06831 0.00002 0.00001 0.00002 0.00003 2.06835 R18 2.06795 0.00002 0.00002 0.00003 0.00005 2.06801 R19 2.06607 -0.00001 0.00004 0.00000 0.00004 2.06611 R20 2.07749 -0.00004 -0.00017 -0.00002 -0.00019 2.07730 R21 2.06528 0.00009 0.00016 0.00011 0.00027 2.06555 A1 2.12575 0.00006 0.00042 0.00014 0.00056 2.12631 A2 1.98182 0.00004 -0.00039 0.00023 -0.00017 1.98165 A3 2.17475 -0.00010 -0.00004 -0.00037 -0.00042 2.17434 A4 2.09646 0.00006 0.00031 0.00016 0.00047 2.09693 A5 2.20193 -0.00011 -0.00056 -0.00028 -0.00083 2.20109 A6 1.98464 0.00005 0.00026 0.00013 0.00039 1.98503 A7 2.00397 0.00000 0.00005 0.00012 0.00017 2.00415 A8 2.16734 0.00004 0.00032 0.00012 0.00044 2.16777 A9 2.11152 -0.00004 -0.00038 -0.00024 -0.00062 2.11090 A10 2.16069 0.00001 0.00008 -0.00002 0.00006 2.16075 A11 2.10292 -0.00011 -0.00019 -0.00049 -0.00067 2.10225 A12 2.01955 0.00011 0.00011 0.00051 0.00061 2.02017 A13 2.21235 -0.00006 -0.00050 -0.00019 -0.00070 2.21166 A14 2.06104 -0.00015 -0.00023 0.00000 -0.00023 2.06082 A15 2.00930 0.00021 0.00074 0.00022 0.00096 2.01026 A16 2.25553 -0.00005 0.00022 -0.00031 -0.00008 2.25544 A17 1.89742 0.00004 0.00012 0.00018 0.00030 1.89772 A18 2.13022 0.00001 -0.00035 0.00013 -0.00021 2.13001 A19 2.08718 -0.00020 -0.00014 -0.00023 -0.00037 2.08680 A20 2.03414 0.00001 -0.00017 0.00010 -0.00007 2.03407 A21 1.78702 -0.00001 0.00000 0.00002 0.00002 1.78704 A22 1.91111 0.00002 0.00005 0.00001 0.00006 1.91117 A23 1.91485 0.00002 0.00004 0.00008 0.00012 1.91497 A24 1.95431 0.00000 0.00001 0.00001 0.00002 1.95433 A25 1.95668 0.00000 -0.00005 0.00005 0.00000 1.95668 A26 1.93415 -0.00003 -0.00005 -0.00015 -0.00020 1.93395 A27 1.93026 0.00001 0.00022 -0.00042 -0.00020 1.93006 A28 1.78309 -0.00012 -0.00010 -0.00036 -0.00046 1.78263 A29 1.92012 0.00002 -0.00027 0.00062 0.00035 1.92047 A30 1.93378 0.00002 0.00001 -0.00002 -0.00001 1.93378 A31 1.95505 0.00002 -0.00007 0.00006 0.00000 1.95504 A32 1.93445 0.00004 0.00021 0.00008 0.00029 1.93474 D1 -0.01117 0.00001 0.00012 0.00018 0.00030 -0.01087 D2 -3.13278 -0.00002 -0.00100 -0.00027 -0.00126 -3.13405 D3 -3.10515 0.00000 0.00055 0.00034 0.00089 -3.10426 D4 0.05642 -0.00002 -0.00057 -0.00011 -0.00068 0.05575 D5 -1.81943 -0.00002 0.00823 0.00228 0.01051 -1.80892 D6 1.28672 0.00003 0.00860 0.00331 0.01191 1.29863 D7 1.27802 -0.00002 0.00785 0.00213 0.00999 1.28801 D8 -1.89902 0.00004 0.00823 0.00316 0.01139 -1.88763 D9 2.32207 0.00001 0.00071 -0.00205 -0.00134 2.32073 D10 -0.84805 -0.00003 0.00010 -0.00194 -0.00185 -0.84990 D11 -0.80065 -0.00002 -0.00034 -0.00248 -0.00282 -0.80347 D12 2.31242 -0.00005 -0.00096 -0.00237 -0.00333 2.30909 D13 0.03692 0.00001 0.00009 -0.00033 -0.00024 0.03668 D14 -3.11160 0.00002 0.00008 0.00009 0.00017 -3.11143 D15 -3.13487 -0.00003 -0.00055 -0.00022 -0.00077 -3.13564 D16 -0.00021 -0.00001 -0.00056 0.00021 -0.00035 -0.00056 D17 -0.05749 -0.00004 -0.00932 0.00227 -0.00705 -0.06454 D18 3.07848 0.00001 -0.00889 0.00227 -0.00662 3.07186 D19 3.07771 -0.00003 -0.00933 0.00266 -0.00666 3.07104 D20 -0.06951 0.00002 -0.00890 0.00266 -0.00624 -0.07575 D21 0.06726 -0.00002 0.00007 -0.00128 -0.00121 0.06605 D22 -3.10570 0.00003 0.00037 -0.00037 0.00000 -3.10569 D23 3.13170 -0.00004 -0.00033 -0.00020 -0.00054 3.13117 D24 -0.01503 0.00000 0.00006 -0.00021 -0.00015 -0.01518 D25 0.99257 0.00004 -0.00128 0.00564 0.00436 0.99693 D26 3.05155 0.00000 -0.00123 0.00524 0.00401 3.05557 D27 -1.17634 -0.00001 -0.00116 0.00542 0.00426 -1.17209 D28 3.12270 0.00000 -0.00003 -0.00012 -0.00014 3.12256 D29 -1.08425 0.00000 0.00001 -0.00009 -0.00008 -1.08433 D30 1.04205 -0.00001 0.00001 -0.00022 -0.00021 1.04185 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.030981 0.001800 NO RMS Displacement 0.010381 0.001200 NO Predicted change in Energy=-1.086946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.097507 0.937713 -0.995803 2 1 0 -3.184674 0.819885 -0.948848 3 6 0 -1.368640 1.190824 0.094527 4 1 0 -1.857994 1.296981 1.073505 5 6 0 0.087282 1.374343 0.138682 6 1 0 0.425799 2.247470 0.717385 7 6 0 0.967355 0.547610 -0.437481 8 1 0 0.681434 -0.334584 -1.030076 9 6 0 -1.537001 0.731351 -2.354587 10 6 0 2.421703 0.791794 -0.308448 11 8 0 -0.947658 -0.244163 -2.751528 12 8 0 -1.726658 1.727665 -3.295310 13 8 0 2.999330 1.713786 0.223790 14 8 0 3.098538 -0.243423 -0.910357 15 6 0 4.549662 -0.167222 -0.893730 16 1 0 4.839497 -1.092969 -1.402736 17 1 0 4.875211 0.721561 -1.443331 18 1 0 4.906006 -0.136911 0.140526 19 6 0 -2.382387 2.957274 -2.909880 20 1 0 -1.850805 3.433051 -2.081361 21 1 0 -2.298737 3.560513 -3.825020 22 1 0 -3.430083 2.762622 -2.666600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094542 0.000000 3 C 1.335713 2.127018 0.000000 4 H 2.113877 2.465282 1.099607 0.000000 5 C 2.500201 3.492255 1.468107 2.159625 0.000000 6 H 3.319269 4.224908 2.173584 2.499193 1.100836 7 C 3.139631 4.192252 2.480651 3.290477 1.337902 8 H 3.056538 4.035615 2.791846 3.679097 2.153937 9 C 1.484267 2.167664 2.497523 3.489239 3.044359 10 C 4.573511 5.642904 3.832534 4.525574 2.447204 11 O 2.408642 3.063674 3.215034 4.223117 3.470443 12 O 2.459530 2.907879 3.450705 4.391957 3.899681 13 O 5.297871 6.357361 4.401063 4.948670 2.932999 14 O 5.329283 6.372665 4.798180 5.556596 3.575655 15 C 6.739150 7.797267 6.152011 6.860901 4.832714 16 H 7.239563 8.261498 6.782217 7.529941 5.571996 17 H 6.990408 8.075639 6.447550 7.211216 5.084600 18 H 7.176019 8.219568 6.413749 6.976976 5.050148 19 C 2.797048 3.009609 3.629669 4.347289 4.230682 20 H 2.732400 3.144905 3.161417 3.809991 3.594865 21 H 3.863165 4.070417 4.673687 5.414183 5.116967 22 H 2.810270 2.604828 3.787337 4.313694 4.708374 6 7 8 9 10 6 H 0.000000 7 C 2.125211 0.000000 8 H 3.128254 1.100539 0.000000 9 C 3.948191 3.159249 2.794995 0.000000 10 C 2.674875 1.480339 2.194997 4.456644 0.000000 11 O 4.486421 3.106283 2.371816 1.206862 4.288874 12 O 4.583120 4.100905 3.896544 1.383318 5.196739 13 O 2.674231 2.434371 3.337759 5.309566 1.211197 14 O 3.999703 2.321914 2.421783 4.952192 1.375527 15 C 5.043081 3.681313 3.874247 6.323686 2.406341 16 H 5.927409 4.314707 4.243055 6.700290 3.255077 17 H 5.176327 4.038976 4.344421 6.476646 2.704181 18 H 5.107866 4.039261 4.388211 6.963606 2.689950 19 C 4.641852 4.810407 4.874114 2.444946 5.876737 20 H 3.797567 4.355472 4.659668 2.733552 5.326705 21 H 5.457163 5.587518 5.644901 3.278196 6.504970 22 H 5.156023 5.404879 5.401432 2.794132 6.609724 11 12 13 14 15 11 O 0.000000 12 O 2.188754 0.000000 13 O 5.316464 5.892301 0.000000 14 O 4.445403 5.731989 2.264243 0.000000 15 C 5.803263 6.982147 2.681523 1.453219 0.000000 16 H 6.002572 7.392712 3.729568 1.998776 1.095491 17 H 6.045644 6.930134 2.698654 2.090891 1.094522 18 H 6.529997 7.698951 2.658463 2.093476 1.094342 19 C 3.511798 1.445848 6.350514 6.654555 7.866425 20 H 3.845348 2.097004 5.638564 6.275644 7.438979 21 H 4.177721 1.991783 6.919015 7.217739 8.330008 22 H 3.900052 2.089993 7.126834 7.398891 8.683513 16 17 18 19 20 16 H 0.000000 17 H 1.815335 0.000000 18 H 1.816626 1.801811 0.000000 19 C 8.416149 7.734463 8.485260 0.000000 20 H 8.105895 7.280011 7.958386 1.093338 0.000000 21 H 8.858709 8.074505 9.016918 1.099261 1.804781 22 H 9.211346 8.639458 9.261622 1.093042 1.812760 21 22 21 H 0.000000 22 H 1.805135 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 2.216903 0.727567 -0.872159 2 1 0 3.184673 0.953807 -1.330699 3 6 0 1.260457 1.652311 -0.753035 4 1 0 1.435673 2.677242 -1.110737 5 6 0 -0.062958 1.455506 -0.148735 6 1 0 -0.366691 2.237688 0.563850 7 6 0 -0.879410 0.436803 -0.441362 8 1 0 -0.622101 -0.372409 -1.141473 9 6 0 2.071011 -0.692481 -0.465678 10 6 0 -2.214413 0.339849 0.190910 11 8 0 1.436828 -1.545242 -1.037628 12 8 0 2.750776 -1.120443 0.660527 13 8 0 -2.714935 1.048466 1.036094 14 8 0 -2.879483 -0.738616 -0.344507 15 6 0 -4.213096 -1.000045 0.170252 16 1 0 -4.524498 -1.871740 -0.415647 17 1 0 -4.154315 -1.225174 1.239756 18 1 0 -4.855019 -0.132194 -0.009616 19 6 0 3.504751 -0.167364 1.443877 20 1 0 2.859652 0.647900 1.782372 21 1 0 3.838686 -0.779419 2.293730 22 1 0 4.358993 0.198114 0.868170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7097169 0.4262599 0.3979254 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 405.5031584549 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002263 0.000468 0.000273 Ang= 0.27 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) = -0.216286181749 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9945 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 -0.000102440 -0.000007452 -0.000006241 2 1 0.000038018 0.000017714 0.000003877 3 6 0.000024313 -0.000035021 0.000062537 4 1 0.000029856 -0.000002636 -0.000032017 5 6 0.000030936 0.000046570 -0.000034363 6 1 -0.000020105 -0.000003543 -0.000005152 7 6 -0.000098711 -0.000074737 -0.000048297 8 1 -0.000012112 0.000053723 0.000032117 9 6 0.000086000 -0.000063438 0.000028291 10 6 0.000173604 -0.000063283 0.000011771 11 8 -0.000013132 0.000010431 0.000029745 12 8 0.000011587 0.000071203 -0.000114320 13 8 -0.000060790 -0.000013050 -0.000024539 14 8 -0.000079903 0.000074312 0.000044715 15 6 0.000002852 -0.000012168 -0.000006585 16 1 -0.000006836 0.000001291 -0.000003187 17 1 0.000009288 0.000008700 -0.000000532 18 1 0.000004135 0.000009557 0.000003418 19 6 -0.000018958 -0.000000506 0.000098058 20 1 0.000004312 -0.000002767 -0.000016002 21 1 0.000013350 -0.000011397 -0.000027903 22 1 -0.000015266 -0.000003505 0.000004610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173604 RMS 0.000046541 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 0.000113962 RMS 0.000035145 Search for a local minimum. Step number 37 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 32 33 34 35 36 37 DE= -1.33D-06 DEPred=-1.09D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 3.1318D+00 8.2053D-02 Trust test= 1.22D+00 RLast= 2.74D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 -1 1 0 1 ITU= 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00100 0.00128 0.00242 0.00459 0.01096 Eigenvalues --- 0.01293 0.01307 0.01600 0.01651 0.02296 Eigenvalues --- 0.02448 0.02755 0.03281 0.04868 0.05035 Eigenvalues --- 0.10372 0.10404 0.10828 0.11041 0.13577 Eigenvalues --- 0.14885 0.15193 0.15741 0.15982 0.16020 Eigenvalues --- 0.16053 0.16155 0.16303 0.16782 0.17600 Eigenvalues --- 0.20485 0.21182 0.21922 0.22787 0.24833 Eigenvalues --- 0.24903 0.25465 0.29778 0.31429 0.33453 Eigenvalues --- 0.35254 0.35880 0.36635 0.36862 0.37219 Eigenvalues --- 0.37227 0.37252 0.37290 0.37328 0.38206 Eigenvalues --- 0.38944 0.41237 0.43175 0.44076 0.50869 Eigenvalues --- 0.56934 0.57997 0.81627 0.85433 0.93343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.70205119D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30393 -0.22442 -0.18648 0.11575 -0.00877 Iteration 1 RMS(Cart)= 0.00298273 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000502 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 2.06838 -0.00004 0.00000 -0.00010 -0.00011 2.06828 R2 2.52413 0.00000 0.00002 0.00001 0.00003 2.52416 R3 2.80486 0.00002 0.00005 0.00011 0.00016 2.80502 R4 2.07796 -0.00004 -0.00007 -0.00009 -0.00016 2.07780 R5 2.77432 -0.00005 -0.00006 -0.00002 -0.00008 2.77424 R6 2.08028 -0.00001 0.00016 -0.00010 0.00006 2.08034 R7 2.52827 -0.00004 0.00002 -0.00004 -0.00002 2.52825 R8 2.07972 -0.00006 -0.00021 -0.00010 -0.00031 2.07941 R9 2.79743 0.00004 -0.00002 0.00013 0.00011 2.79755 R10 2.28064 -0.00002 -0.00003 -0.00003 -0.00006 2.28058 R11 2.61409 0.00008 0.00004 0.00014 0.00018 2.61427 R12 2.28883 -0.00005 0.00002 -0.00005 -0.00003 2.28880 R13 2.59937 -0.00011 -0.00005 -0.00023 -0.00029 2.59908 R14 2.73226 0.00001 -0.00002 0.00006 0.00005 2.73231 R15 2.74619 0.00001 0.00002 0.00001 0.00003 2.74621 R16 2.07018 0.00000 0.00000 0.00000 0.00000 2.07018 R17 2.06835 0.00001 0.00002 0.00002 0.00004 2.06838 R18 2.06801 0.00000 0.00002 0.00001 0.00003 2.06803 R19 2.06611 -0.00001 0.00000 -0.00003 -0.00003 2.06608 R20 2.07730 0.00002 -0.00004 0.00007 0.00003 2.07734 R21 2.06555 0.00002 0.00012 -0.00002 0.00010 2.06565 A1 2.12631 0.00004 0.00010 0.00011 0.00021 2.12652 A2 1.98165 0.00006 0.00007 0.00013 0.00020 1.98185 A3 2.17434 -0.00010 -0.00017 -0.00024 -0.00041 2.17393 A4 2.09693 0.00006 0.00017 0.00013 0.00030 2.09724 A5 2.20109 -0.00009 -0.00024 -0.00018 -0.00042 2.20068 A6 1.98503 0.00003 0.00007 0.00004 0.00011 1.98514 A7 2.00415 0.00002 0.00008 -0.00003 0.00005 2.00419 A8 2.16777 -0.00008 0.00003 -0.00021 -0.00018 2.16759 A9 2.11090 0.00006 -0.00010 0.00023 0.00013 2.11102 A10 2.16075 -0.00002 -0.00004 0.00000 -0.00005 2.16071 A11 2.10225 -0.00003 -0.00024 0.00000 -0.00023 2.10201 A12 2.02017 0.00004 0.00028 0.00000 0.00028 2.02044 A13 2.21166 0.00000 -0.00012 -0.00005 -0.00017 2.21148 A14 2.06082 -0.00005 -0.00009 -0.00005 -0.00015 2.06067 A15 2.01026 0.00005 0.00023 0.00010 0.00033 2.01058 A16 2.25544 -0.00005 -0.00009 -0.00015 -0.00023 2.25521 A17 1.89772 0.00000 0.00006 -0.00004 0.00002 1.89774 A18 2.13001 0.00005 0.00003 0.00019 0.00022 2.13023 A19 2.08680 -0.00011 -0.00012 -0.00021 -0.00033 2.08648 A20 2.03407 0.00001 0.00000 0.00004 0.00004 2.03411 A21 1.78704 -0.00001 -0.00002 -0.00005 -0.00007 1.78697 A22 1.91117 0.00001 0.00004 -0.00001 0.00004 1.91121 A23 1.91497 0.00000 0.00006 0.00001 0.00006 1.91503 A24 1.95433 0.00000 0.00000 0.00001 0.00001 1.95435 A25 1.95668 0.00001 0.00002 0.00006 0.00008 1.95677 A26 1.93395 -0.00001 -0.00010 -0.00002 -0.00012 1.93383 A27 1.93006 0.00000 0.00003 -0.00009 -0.00007 1.92999 A28 1.78263 -0.00005 -0.00029 -0.00009 -0.00039 1.78225 A29 1.92047 0.00001 0.00014 0.00008 0.00022 1.92069 A30 1.93378 0.00001 -0.00004 0.00003 -0.00001 1.93376 A31 1.95504 0.00001 0.00007 0.00004 0.00011 1.95516 A32 1.93474 0.00001 0.00007 0.00003 0.00010 1.93483 D1 -0.01087 0.00000 -0.00020 0.00020 0.00000 -0.01087 D2 -3.13405 0.00001 -0.00007 0.00036 0.00029 -3.13376 D3 -3.10426 -0.00001 -0.00032 0.00013 -0.00019 -3.10445 D4 0.05575 0.00000 -0.00019 0.00029 0.00010 0.05584 D5 -1.80892 0.00000 -0.00026 0.00172 0.00146 -1.80746 D6 1.29863 -0.00001 0.00024 0.00146 0.00170 1.30033 D7 1.28801 0.00000 -0.00015 0.00179 0.00164 1.28964 D8 -1.88763 0.00000 0.00035 0.00152 0.00188 -1.88575 D9 2.32073 -0.00001 -0.00167 -0.00046 -0.00214 2.31859 D10 -0.84990 -0.00001 -0.00150 -0.00104 -0.00253 -0.85243 D11 -0.80347 0.00000 -0.00155 -0.00032 -0.00187 -0.80534 D12 2.30909 -0.00001 -0.00137 -0.00089 -0.00227 2.30682 D13 0.03668 0.00000 -0.00014 0.00061 0.00048 0.03716 D14 -3.11143 0.00000 0.00003 -0.00012 -0.00009 -3.11152 D15 -3.13564 0.00000 0.00005 0.00000 0.00005 -3.13558 D16 -0.00056 0.00000 0.00022 -0.00073 -0.00052 -0.00108 D17 -0.06454 -0.00001 -0.00282 0.00100 -0.00182 -0.06635 D18 3.07186 0.00001 -0.00272 0.00112 -0.00160 3.07026 D19 3.07104 -0.00001 -0.00267 0.00032 -0.00234 3.06870 D20 -0.07575 0.00001 -0.00257 0.00045 -0.00212 -0.07787 D21 0.06605 0.00001 -0.00049 0.00064 0.00016 0.06621 D22 -3.10569 0.00000 -0.00005 0.00041 0.00036 -3.10533 D23 3.13117 -0.00002 -0.00047 -0.00036 -0.00082 3.13034 D24 -0.01518 0.00000 -0.00038 -0.00024 -0.00063 -0.01580 D25 0.99693 0.00002 0.00105 0.00061 0.00166 0.99859 D26 3.05557 0.00001 0.00085 0.00055 0.00140 3.05697 D27 -1.17209 0.00000 0.00083 0.00057 0.00141 -1.17068 D28 3.12256 0.00000 0.00003 -0.00008 -0.00005 3.12251 D29 -1.08433 0.00000 0.00004 -0.00010 -0.00006 -1.08439 D30 1.04185 0.00000 -0.00002 -0.00012 -0.00014 1.04171 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.009895 0.001800 NO RMS Displacement 0.002983 0.001200 NO Predicted change in Energy=-2.260722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098218 0.936322 -0.996409 2 1 0 -3.185253 0.817813 -0.949433 3 6 0 -1.369212 1.189605 0.093804 4 1 0 -1.858041 1.295285 1.073003 5 6 0 0.086558 1.374216 0.136972 6 1 0 0.424784 2.248616 0.713980 7 6 0 0.966777 0.546709 -0.437830 8 1 0 0.681018 -0.336539 -1.028626 9 6 0 -1.537369 0.730913 -2.355289 10 6 0 2.421049 0.792307 -0.309963 11 8 0 -0.948597 -0.244674 -2.752803 12 8 0 -1.725901 1.728590 -3.294932 13 8 0 2.997923 1.716884 0.218553 14 8 0 3.098384 -0.244641 -0.907973 15 6 0 4.549462 -0.166964 -0.892826 16 1 0 4.839717 -1.094609 -1.398123 17 1 0 4.873757 0.719788 -1.446474 18 1 0 4.906661 -0.131811 0.140996 19 6 0 -2.380576 2.958231 -2.907720 20 1 0 -1.847623 3.433112 -2.079588 21 1 0 -2.297451 3.561887 -3.822654 22 1 0 -3.428177 2.764131 -2.663348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094484 0.000000 3 C 1.335727 2.127105 0.000000 4 H 2.114002 2.465708 1.099523 0.000000 5 C 2.499910 3.492077 1.468063 2.159594 0.000000 6 H 3.318597 4.224513 2.173602 2.499805 1.100869 7 C 3.139746 4.192205 2.480483 3.289769 1.337890 8 H 3.057018 4.035696 2.791488 3.677840 2.153760 9 C 1.484352 2.167834 2.497346 3.489202 3.043410 10 C 4.573371 5.642712 3.832356 4.525063 2.447083 11 O 2.408589 3.063275 3.215159 4.223192 3.470324 12 O 2.459577 2.908709 3.449822 4.391363 3.897250 13 O 5.296797 6.356428 4.400619 4.948556 2.932596 14 O 5.329837 6.372960 4.797919 5.555338 3.575430 15 C 6.739407 7.797358 6.151781 6.859937 4.832518 16 H 7.240235 8.261890 6.781908 7.528481 5.571726 17 H 6.989841 8.074918 6.447313 7.210829 5.084570 18 H 7.176553 8.220090 6.413652 6.976132 5.049903 19 C 2.796597 3.010612 3.627677 4.345640 4.226819 20 H 2.733136 3.147427 3.160037 3.809099 3.590716 21 H 3.862764 4.071061 4.672044 5.412765 5.113515 22 H 2.808624 2.604741 3.784226 4.310818 4.703937 6 7 8 9 10 6 H 0.000000 7 C 2.125303 0.000000 8 H 3.128155 1.100374 0.000000 9 C 3.946376 3.159324 2.796557 0.000000 10 C 2.674765 1.480397 2.195103 4.456030 0.000000 11 O 4.485673 3.107096 2.374210 1.206831 4.289209 12 O 4.579002 4.100048 3.897969 1.383413 5.194600 13 O 2.673804 2.434277 3.337671 5.307135 1.211179 14 O 3.999400 2.321856 2.422119 4.953447 1.375376 15 C 5.042799 3.681301 3.874540 6.324120 2.406256 16 H 5.927037 4.314598 4.243346 6.701935 3.254919 17 H 5.176701 4.038788 4.343902 6.475230 2.704199 18 H 5.107050 4.039568 4.389304 6.964284 2.689911 19 C 4.635764 4.808385 4.874408 2.444815 5.873259 20 H 3.790895 4.352877 4.659271 2.733888 5.322310 21 H 5.451265 5.586011 5.645847 3.278001 6.501831 22 H 5.149506 5.402362 5.401107 2.793570 6.606055 11 12 13 14 15 11 O 0.000000 12 O 2.189035 0.000000 13 O 5.315232 5.887209 0.000000 14 O 4.447635 5.732795 2.264229 0.000000 15 C 5.804671 6.981649 2.681664 1.453234 0.000000 16 H 6.005176 7.394301 3.729657 1.998733 1.095490 17 H 6.044542 6.927479 2.699124 2.090946 1.094542 18 H 6.532293 7.697894 2.658377 2.093545 1.094356 19 C 3.511860 1.445874 6.343719 6.654049 7.864608 20 H 3.845461 2.096967 5.630826 6.273876 7.435835 21 H 4.177785 1.991516 6.912045 7.218036 8.328771 22 H 3.899901 2.090213 7.120172 7.397976 8.681520 16 17 18 19 20 16 H 0.000000 17 H 1.815360 0.000000 18 H 1.816686 1.801767 0.000000 19 C 8.416474 7.731184 8.482148 0.000000 20 H 8.104638 7.275981 7.953616 1.093322 0.000000 21 H 8.860049 8.071554 9.014053 1.099279 1.804774 22 H 9.211338 8.636101 9.258529 1.093097 1.812861 21 22 21 H 0.000000 22 H 1.805255 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 2.217310 0.725591 -0.874092 2 1 0 3.184896 0.950882 -1.333349 3 6 0 1.260971 1.650577 -0.755840 4 1 0 1.435763 2.674993 -1.114967 5 6 0 -0.061867 1.454239 -0.150232 6 1 0 -0.364463 2.236273 0.563049 7 6 0 -0.879202 0.436274 -0.442914 8 1 0 -0.622902 -0.372561 -1.143570 9 6 0 2.071020 -0.693783 -0.465095 10 6 0 -2.213559 0.339766 0.190926 11 8 0 1.437427 -1.547466 -1.036255 12 8 0 2.749501 -1.119396 0.662890 13 8 0 -2.711638 1.047189 1.038525 14 8 0 -2.880811 -0.736407 -0.345996 15 6 0 -4.213714 -0.997785 0.170670 16 1 0 -4.527157 -1.867528 -0.417036 17 1 0 -4.153121 -1.225920 1.239457 18 1 0 -4.855068 -0.128728 -0.005456 19 6 0 3.502054 -0.164216 1.445095 20 1 0 2.855728 0.650558 1.782377 21 1 0 3.836294 -0.774960 2.295795 22 1 0 4.356124 0.201648 0.869274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7095872 0.4263290 0.3981572 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 405.5234684939 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000497 0.000031 0.000103 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) = -0.216286504009 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9945 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 -0.000063002 0.000003188 -0.000008438 2 1 0.000027871 0.000007415 0.000002566 3 6 -0.000020718 -0.000016427 0.000000900 4 1 0.000009331 -0.000009286 -0.000008733 5 6 0.000061281 0.000038510 0.000033873 6 1 -0.000022123 -0.000011949 -0.000023637 7 6 -0.000062648 0.000001367 -0.000034677 8 1 -0.000012159 -0.000001126 0.000006296 9 6 0.000056651 -0.000025179 0.000048371 10 6 0.000072381 -0.000031328 0.000016447 11 8 -0.000018201 0.000023894 -0.000005169 12 8 0.000014200 -0.000006585 -0.000035009 13 8 -0.000023033 0.000007477 -0.000004237 14 8 -0.000018984 0.000022914 0.000002402 15 6 0.000012700 -0.000011856 -0.000000986 16 1 -0.000000049 0.000001873 -0.000000401 17 1 -0.000001096 0.000000207 -0.000000679 18 1 -0.000003071 0.000002852 -0.000001395 19 6 -0.000024756 -0.000002405 0.000040476 20 1 0.000001413 -0.000006062 -0.000007191 21 1 -0.000006512 0.000012113 -0.000017286 22 1 0.000020522 0.000000393 -0.000003491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072381 RMS 0.000024277 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 0.000066928 RMS 0.000018822 Search for a local minimum. Step number 38 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 31 32 33 34 35 36 37 38 DE= -3.22D-07 DEPred=-2.26D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 7.54D-03 DXMaxT set to 1.86D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 -1 1 0 ITU= 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00094 0.00136 0.00248 0.00383 0.01078 Eigenvalues --- 0.01294 0.01311 0.01603 0.01752 0.02285 Eigenvalues --- 0.02461 0.02835 0.03318 0.04834 0.05026 Eigenvalues --- 0.10273 0.10386 0.10826 0.11023 0.13719 Eigenvalues --- 0.14873 0.15154 0.15717 0.15986 0.16017 Eigenvalues --- 0.16057 0.16119 0.16303 0.16799 0.17182 Eigenvalues --- 0.20394 0.21513 0.21638 0.22438 0.23193 Eigenvalues --- 0.25049 0.25723 0.29541 0.30205 0.32136 Eigenvalues --- 0.35301 0.35755 0.36716 0.37015 0.37214 Eigenvalues --- 0.37225 0.37259 0.37306 0.37365 0.38514 Eigenvalues --- 0.39036 0.41116 0.42239 0.43652 0.51794 Eigenvalues --- 0.57190 0.58210 0.80562 0.84882 0.93512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-5.23413286D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29190 -0.23196 -0.10768 0.03320 0.01454 Iteration 1 RMS(Cart)= 0.00116745 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06828 -0.00003 -0.00005 -0.00005 -0.00010 2.06817 R2 2.52416 -0.00002 0.00001 -0.00001 0.00000 2.52416 R3 2.80502 0.00000 0.00001 0.00000 0.00001 2.80503 R4 2.07780 -0.00001 -0.00006 -0.00002 -0.00008 2.07772 R5 2.77424 0.00001 0.00000 0.00007 0.00007 2.77431 R6 2.08034 -0.00003 0.00001 -0.00004 -0.00003 2.08031 R7 2.52825 -0.00001 0.00001 -0.00001 0.00000 2.52825 R8 2.07941 0.00000 -0.00009 -0.00003 -0.00012 2.07929 R9 2.79755 0.00004 0.00008 0.00002 0.00010 2.79764 R10 2.28058 -0.00003 -0.00001 -0.00003 -0.00004 2.28054 R11 2.61427 0.00001 0.00009 0.00000 0.00009 2.61436 R12 2.28880 -0.00001 0.00000 0.00001 0.00001 2.28881 R13 2.59908 -0.00002 -0.00011 -0.00001 -0.00012 2.59896 R14 2.73231 0.00001 0.00000 0.00004 0.00004 2.73234 R15 2.74621 0.00001 0.00001 0.00003 0.00004 2.74626 R16 2.07018 0.00000 0.00000 0.00000 0.00000 2.07017 R17 2.06838 0.00000 0.00001 0.00000 0.00001 2.06840 R18 2.06803 0.00000 0.00001 0.00000 0.00001 2.06804 R19 2.06608 -0.00001 -0.00002 0.00000 -0.00002 2.06606 R20 2.07734 0.00002 0.00002 0.00004 0.00005 2.07739 R21 2.06565 -0.00002 0.00004 -0.00006 -0.00002 2.06564 A1 2.12652 0.00003 0.00001 0.00010 0.00011 2.12663 A2 1.98185 0.00004 0.00012 0.00006 0.00019 1.98204 A3 2.17393 -0.00006 -0.00014 -0.00016 -0.00030 2.17363 A4 2.09724 0.00003 0.00006 0.00008 0.00014 2.09738 A5 2.20068 -0.00005 -0.00008 -0.00011 -0.00019 2.20049 A6 1.98514 0.00002 0.00002 0.00004 0.00005 1.98519 A7 2.00419 0.00002 0.00000 0.00003 0.00004 2.00423 A8 2.16759 -0.00007 -0.00006 -0.00011 -0.00017 2.16742 A9 2.11102 0.00005 0.00006 0.00009 0.00015 2.11117 A10 2.16071 -0.00002 -0.00004 0.00003 -0.00001 2.16069 A11 2.10201 0.00000 -0.00008 -0.00004 -0.00012 2.10190 A12 2.02044 0.00001 0.00012 0.00001 0.00013 2.02058 A13 2.21148 0.00002 0.00000 0.00001 0.00000 2.21149 A14 2.06067 -0.00001 -0.00007 -0.00002 -0.00009 2.06058 A15 2.01058 -0.00001 0.00008 0.00002 0.00009 2.01068 A16 2.25521 -0.00003 -0.00010 -0.00011 -0.00021 2.25500 A17 1.89774 0.00000 0.00001 0.00002 0.00003 1.89777 A18 2.13023 0.00002 0.00009 0.00008 0.00017 2.13040 A19 2.08648 -0.00005 -0.00014 -0.00006 -0.00020 2.08627 A20 2.03411 0.00002 0.00002 0.00007 0.00009 2.03420 A21 1.78697 0.00000 -0.00002 0.00001 -0.00001 1.78696 A22 1.91121 0.00000 0.00001 -0.00003 -0.00002 1.91119 A23 1.91503 0.00000 0.00002 -0.00001 0.00001 1.91505 A24 1.95435 0.00000 0.00000 0.00000 0.00001 1.95435 A25 1.95677 0.00000 0.00003 0.00003 0.00006 1.95683 A26 1.93383 0.00000 -0.00005 0.00000 -0.00005 1.93378 A27 1.92999 -0.00001 -0.00003 -0.00017 -0.00020 1.92979 A28 1.78225 0.00001 -0.00016 0.00007 -0.00010 1.78215 A29 1.92069 -0.00001 0.00010 0.00012 0.00022 1.92091 A30 1.93376 0.00000 -0.00001 0.00003 0.00002 1.93378 A31 1.95516 0.00000 0.00007 -0.00001 0.00006 1.95522 A32 1.93483 0.00000 0.00003 -0.00003 -0.00001 1.93483 D1 -0.01087 0.00000 0.00007 0.00005 0.00012 -0.01075 D2 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D3 -3.10445 0.00001 0.00003 0.00013 0.00016 -3.10429 D4 0.05584 0.00000 -0.00003 0.00009 0.00006 0.05591 D5 -1.80746 0.00001 -0.00100 0.00095 -0.00004 -1.80750 D6 1.30033 -0.00001 -0.00087 0.00095 0.00008 1.30041 D7 1.28964 0.00000 -0.00097 0.00088 -0.00009 1.28956 D8 -1.88575 -0.00001 -0.00084 0.00088 0.00003 -1.88572 D9 2.31859 0.00000 -0.00075 -0.00069 -0.00144 2.31715 D10 -0.85243 0.00000 -0.00099 -0.00011 -0.00110 -0.85353 D11 -0.80534 -0.00001 -0.00081 -0.00073 -0.00154 -0.80688 D12 2.30682 0.00000 -0.00105 -0.00014 -0.00120 2.30563 D13 0.03716 0.00000 0.00031 -0.00056 -0.00025 0.03690 D14 -3.11152 0.00000 0.00011 -0.00003 0.00008 -3.11144 D15 -3.13558 0.00000 0.00005 0.00006 0.00011 -3.13548 D16 -0.00108 0.00001 -0.00015 0.00059 0.00044 -0.00064 D17 -0.06635 -0.00001 -0.00067 0.00033 -0.00034 -0.06669 D18 3.07026 0.00000 -0.00056 0.00040 -0.00016 3.07010 D19 3.06870 0.00000 -0.00085 0.00082 -0.00003 3.06867 D20 -0.07787 0.00001 -0.00074 0.00089 0.00015 -0.07772 D21 0.06621 0.00001 -0.00007 0.00007 0.00000 0.06621 D22 -3.10533 0.00000 0.00004 0.00007 0.00011 -3.10522 D23 3.13034 -0.00001 -0.00036 0.00022 -0.00013 3.13021 D24 -0.01580 0.00000 -0.00025 0.00029 0.00003 -0.01577 D25 0.99859 0.00000 0.00081 0.00148 0.00229 1.00087 D26 3.05697 0.00001 0.00069 0.00148 0.00217 3.05913 D27 -1.17068 0.00001 0.00068 0.00152 0.00220 -1.16848 D28 3.12251 0.00000 0.00001 -0.00012 -0.00012 3.12239 D29 -1.08439 0.00000 0.00001 -0.00013 -0.00012 -1.08451 D30 1.04171 0.00000 -0.00003 -0.00016 -0.00019 1.04152 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004753 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-8.553089D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098253 0.936140 -0.996823 2 1 0 -3.185205 0.817310 -0.949998 3 6 0 -1.369309 1.189276 0.093468 4 1 0 -1.857996 1.294428 1.072747 5 6 0 0.086458 1.374247 0.136407 6 1 0 0.424541 2.249348 0.712402 7 6 0 0.966652 0.546347 -0.437867 8 1 0 0.680875 -0.337470 -1.027686 9 6 0 -1.536943 0.731313 -2.355606 10 6 0 2.420944 0.792249 -0.310231 11 8 0 -0.947712 -0.243929 -2.753222 12 8 0 -1.725518 1.729351 -3.294927 13 8 0 2.997489 1.717564 0.217364 14 8 0 3.098412 -0.245082 -0.907277 15 6 0 4.549504 -0.167198 -0.892403 16 1 0 4.839807 -1.095351 -1.396735 17 1 0 4.873596 0.719005 -1.447063 18 1 0 4.906842 -0.130807 0.141331 19 6 0 -2.380674 2.958567 -2.907105 20 1 0 -1.846563 3.434152 -2.080138 21 1 0 -2.299570 3.561872 -3.822486 22 1 0 -3.427703 2.763837 -2.660833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094431 0.000000 3 C 1.335728 2.127125 0.000000 4 H 2.114051 2.465893 1.099481 0.000000 5 C 2.499822 3.492025 1.468100 2.159631 0.000000 6 H 3.318200 4.224284 2.173644 2.500339 1.100850 7 C 3.139747 4.192090 2.480401 3.289410 1.337890 8 H 3.057219 4.035607 2.791271 3.677061 2.153699 9 C 1.484357 2.167925 2.497157 3.489094 3.042848 10 C 4.573320 5.642592 3.832313 4.524836 2.447046 11 O 2.408578 3.063367 3.214882 4.222937 3.469576 12 O 2.459552 2.908813 3.449607 4.391274 3.896589 13 O 5.296363 6.356014 4.400383 4.948380 2.932324 14 O 5.329975 6.372939 4.797854 5.554869 3.575384 15 C 6.739505 7.797327 6.151773 6.859608 4.832523 16 H 7.240412 8.261880 6.781840 7.527945 5.571693 17 H 6.989745 8.074715 6.447345 7.210748 5.084625 18 H 7.176707 8.220168 6.413656 6.975806 5.049883 19 C 2.796275 3.010402 3.627215 4.345317 4.226083 20 H 2.734407 3.149133 3.160981 3.810411 3.590661 21 H 3.862560 4.070401 4.672183 5.412911 5.113870 22 H 2.806571 2.602831 3.781851 4.308452 4.701578 6 7 8 9 10 6 H 0.000000 7 C 2.125374 0.000000 8 H 3.128137 1.100313 0.000000 9 C 3.945189 3.159101 2.797210 0.000000 10 C 2.674797 1.480448 2.195188 4.455574 0.000000 11 O 4.484424 3.106476 2.374557 1.206809 4.288323 12 O 4.577317 4.100008 3.899084 1.383461 5.194201 13 O 2.673560 2.434210 3.337667 5.306029 1.211185 14 O 3.999391 2.321875 2.422297 4.953536 1.375312 15 C 5.042858 3.681382 3.874737 6.324011 2.406289 16 H 5.927061 4.314618 4.243501 6.702169 3.254908 17 H 5.176807 4.038873 4.344068 6.474612 2.704302 18 H 5.107082 4.039692 4.389546 6.964216 2.689913 19 C 4.633903 4.808382 4.875363 2.444728 5.873009 20 H 3.789453 4.353234 4.660550 2.734425 5.322014 21 H 5.450570 5.587239 5.647905 3.278018 6.503076 22 H 5.146183 5.400851 5.400526 2.792721 6.604481 11 12 13 14 15 11 O 0.000000 12 O 2.189123 0.000000 13 O 5.313798 5.885841 0.000000 14 O 4.447318 5.733198 2.264284 0.000000 15 C 5.804130 6.981756 2.681913 1.453257 0.000000 16 H 6.005027 7.394969 3.729871 1.998746 1.095489 17 H 6.043254 6.927027 2.699484 2.090959 1.094549 18 H 6.532001 7.697809 2.658549 2.093575 1.094359 19 C 3.511843 1.445893 6.342479 6.654552 7.864910 20 H 3.845679 2.096833 5.629390 6.274164 7.435732 21 H 4.177914 1.991479 6.912359 7.220080 8.330736 22 H 3.899429 2.090376 7.117711 7.397211 8.680676 16 17 18 19 20 16 H 0.000000 17 H 1.815368 0.000000 18 H 1.816724 1.801744 0.000000 19 C 8.417293 7.731222 8.482046 0.000000 20 H 8.104997 7.275530 7.953134 1.093311 0.000000 21 H 8.862544 8.073341 9.015548 1.099308 1.804801 22 H 9.211026 8.635169 9.257199 1.093087 1.812880 21 22 21 H 0.000000 22 H 1.805266 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 2.217387 0.725039 -0.874558 2 1 0 3.184843 0.949965 -1.334141 3 6 0 1.261130 1.650126 -0.756420 4 1 0 1.435688 2.674356 -1.116062 5 6 0 -0.061509 1.453840 -0.150273 6 1 0 -0.363379 2.235310 0.563905 7 6 0 -0.879171 0.436252 -0.443351 8 1 0 -0.623409 -0.371966 -1.144820 9 6 0 2.070706 -0.694094 -0.464851 10 6 0 -2.213352 0.339770 0.190982 11 8 0 1.436673 -1.547812 -1.035426 12 8 0 2.749292 -1.119274 0.663293 13 8 0 -2.710545 1.046785 1.039449 14 8 0 -2.881239 -0.735684 -0.346426 15 6 0 -4.213991 -0.997114 0.170664 16 1 0 -4.528008 -1.866195 -0.417713 17 1 0 -4.152923 -1.226287 1.239209 18 1 0 -4.855137 -0.127655 -0.004248 19 6 0 3.502163 -0.163628 1.444660 20 1 0 2.855368 0.650183 1.783328 21 1 0 3.838383 -0.774473 2.294545 22 1 0 4.354949 0.203501 0.867760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7099326 0.4263480 0.3982098 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 405.5322479036 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 -0.000032 0.000047 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) = -0.216286605088 A.U. after 9 cycles NFock= 8 Conv=0.81D-08 -V/T= 0.9945 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 -0.000032791 -0.000002293 0.000003981 2 1 0.000011543 0.000003998 0.000001431 3 6 -0.000004983 -0.000019565 -0.000001531 4 1 0.000001989 -0.000001729 0.000002030 5 6 0.000036729 0.000041486 0.000007135 6 1 -0.000018034 -0.000017923 -0.000013012 7 6 -0.000031473 0.000009220 0.000021615 8 1 -0.000009847 -0.000012803 -0.000014950 9 6 0.000039327 0.000007217 0.000032232 10 6 0.000024287 0.000008556 0.000003838 11 8 -0.000014163 0.000009893 -0.000021169 12 8 0.000004335 -0.000027548 -0.000006985 13 8 -0.000004933 -0.000010128 -0.000004731 14 8 0.000007076 0.000001406 -0.000003426 15 6 0.000002726 0.000000385 0.000003238 16 1 -0.000000220 0.000002380 0.000001887 17 1 -0.000004004 -0.000003002 -0.000001427 18 1 -0.000005167 -0.000001462 -0.000003386 19 6 -0.000014255 0.000001750 0.000003218 20 1 -0.000000034 -0.000002772 -0.000000256 21 1 -0.000009242 0.000011396 -0.000004185 22 1 0.000021135 0.000001538 -0.000005548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041486 RMS 0.000014442 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 0.000043677 RMS 0.000011491 Search for a local minimum. Step number 39 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 32 33 34 35 36 37 38 39 DE= -1.01D-07 DEPred=-8.55D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.80D-03 DXMaxT set to 1.86D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 -1 1 ITU= 0 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00101 0.00132 0.00240 0.00351 0.01057 Eigenvalues --- 0.01292 0.01320 0.01606 0.01860 0.02316 Eigenvalues --- 0.02460 0.02865 0.03285 0.04847 0.05043 Eigenvalues --- 0.10289 0.10395 0.10828 0.11027 0.13754 Eigenvalues --- 0.14891 0.15004 0.15728 0.15979 0.16022 Eigenvalues --- 0.16054 0.16088 0.16306 0.16920 0.17373 Eigenvalues --- 0.19297 0.20713 0.21930 0.22529 0.23586 Eigenvalues --- 0.25243 0.25690 0.28356 0.30229 0.32363 Eigenvalues --- 0.35338 0.35750 0.36718 0.37042 0.37204 Eigenvalues --- 0.37225 0.37261 0.37296 0.37363 0.37934 Eigenvalues --- 0.39042 0.41224 0.42055 0.43707 0.51089 Eigenvalues --- 0.57475 0.58210 0.79296 0.85042 0.93411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.87984355D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16628 -0.04413 -0.20867 0.07497 0.01155 Iteration 1 RMS(Cart)= 0.00043141 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06817 -0.00001 -0.00004 -0.00002 -0.00006 2.06812 R2 2.52416 -0.00001 0.00002 -0.00001 0.00001 2.52417 R3 2.80503 0.00001 0.00000 0.00002 0.00002 2.80505 R4 2.07772 0.00000 -0.00002 0.00000 -0.00002 2.07770 R5 2.77431 0.00000 0.00000 0.00003 0.00004 2.77434 R6 2.08031 -0.00003 -0.00005 -0.00004 -0.00010 2.08021 R7 2.52825 -0.00001 -0.00002 0.00001 -0.00002 2.52823 R8 2.07929 0.00002 0.00001 0.00002 0.00003 2.07932 R9 2.79764 0.00002 0.00004 0.00002 0.00006 2.79770 R10 2.28054 -0.00001 -0.00001 0.00000 -0.00001 2.28053 R11 2.61436 0.00000 0.00006 -0.00001 0.00006 2.61442 R12 2.28881 -0.00001 -0.00001 0.00000 -0.00002 2.28879 R13 2.59896 0.00000 -0.00007 0.00001 -0.00005 2.59891 R14 2.73234 0.00001 0.00002 0.00000 0.00002 2.73237 R15 2.74626 -0.00001 0.00001 -0.00001 0.00000 2.74626 R16 2.07017 0.00000 0.00000 -0.00001 -0.00001 2.07017 R17 2.06840 0.00000 0.00000 -0.00001 0.00000 2.06840 R18 2.06804 0.00000 0.00000 -0.00001 -0.00001 2.06803 R19 2.06606 0.00000 -0.00001 0.00000 -0.00001 2.06605 R20 2.07739 0.00001 0.00003 0.00000 0.00003 2.07742 R21 2.06564 -0.00002 -0.00002 -0.00004 -0.00005 2.06558 A1 2.12663 0.00001 -0.00002 0.00005 0.00003 2.12666 A2 1.98204 0.00001 0.00008 0.00000 0.00008 1.98212 A3 2.17363 -0.00002 -0.00006 -0.00005 -0.00011 2.17352 A4 2.09738 0.00001 0.00001 0.00005 0.00006 2.09743 A5 2.20049 -0.00002 0.00001 -0.00007 -0.00006 2.20042 A6 1.98519 0.00001 -0.00002 0.00002 0.00001 1.98520 A7 2.00423 0.00001 -0.00001 0.00001 0.00000 2.00423 A8 2.16742 -0.00004 -0.00009 -0.00009 -0.00018 2.16723 A9 2.11117 0.00003 0.00010 0.00007 0.00018 2.11134 A10 2.16069 -0.00001 -0.00002 -0.00001 -0.00003 2.16066 A11 2.10190 0.00002 0.00002 0.00002 0.00004 2.10193 A12 2.02058 0.00000 0.00000 -0.00001 -0.00001 2.02057 A13 2.21149 0.00002 0.00005 0.00000 0.00006 2.21155 A14 2.06058 0.00002 -0.00002 0.00003 0.00001 2.06059 A15 2.01068 -0.00003 -0.00004 -0.00004 -0.00008 2.01060 A16 2.25500 0.00000 -0.00006 0.00001 -0.00005 2.25496 A17 1.89777 0.00000 -0.00002 0.00001 -0.00001 1.89776 A18 2.13040 0.00000 0.00008 -0.00002 0.00006 2.13046 A19 2.08627 0.00000 -0.00005 -0.00001 -0.00005 2.08622 A20 2.03420 0.00000 0.00003 -0.00002 0.00001 2.03421 A21 1.78696 0.00000 -0.00001 0.00001 -0.00001 1.78696 A22 1.91119 0.00000 0.00000 -0.00002 -0.00002 1.91117 A23 1.91505 0.00000 0.00000 -0.00002 -0.00002 1.91503 A24 1.95435 0.00000 0.00000 0.00000 0.00000 1.95435 A25 1.95683 0.00000 0.00002 0.00000 0.00002 1.95685 A26 1.93378 0.00001 0.00000 0.00003 0.00002 1.93380 A27 1.92979 0.00000 -0.00003 -0.00004 -0.00007 1.92972 A28 1.78215 0.00002 -0.00002 0.00006 0.00003 1.78219 A29 1.92091 -0.00001 0.00003 0.00001 0.00004 1.92095 A30 1.93378 0.00000 0.00000 0.00001 0.00002 1.93380 A31 1.95522 0.00000 0.00003 -0.00001 0.00002 1.95524 A32 1.93483 -0.00001 -0.00002 -0.00003 -0.00004 1.93478 D1 -0.01075 0.00000 0.00001 0.00006 0.00007 -0.01068 D2 -3.13375 0.00000 0.00014 -0.00004 0.00010 -3.13364 D3 -3.10429 0.00000 -0.00005 0.00015 0.00009 -3.10419 D4 0.05591 0.00000 0.00008 0.00005 0.00013 0.05603 D5 -1.80750 0.00001 -0.00104 0.00097 -0.00007 -1.80758 D6 1.30041 -0.00001 -0.00112 0.00082 -0.00030 1.30010 D7 1.28956 0.00001 -0.00099 0.00089 -0.00010 1.28946 D8 -1.88572 -0.00001 -0.00107 0.00074 -0.00033 -1.88605 D9 2.31715 0.00000 -0.00036 -0.00012 -0.00048 2.31667 D10 -0.85353 0.00000 -0.00033 -0.00029 -0.00062 -0.85415 D11 -0.80688 0.00000 -0.00024 -0.00021 -0.00045 -0.80733 D12 2.30563 0.00000 -0.00021 -0.00038 -0.00059 2.30503 D13 0.03690 0.00000 0.00007 0.00019 0.00026 0.03716 D14 -3.11144 0.00000 0.00001 0.00004 0.00005 -3.11139 D15 -3.13548 0.00000 0.00010 0.00001 0.00011 -3.13537 D16 -0.00064 0.00000 0.00004 -0.00014 -0.00010 -0.00074 D17 -0.06669 0.00000 0.00041 0.00024 0.00065 -0.06604 D18 3.07010 0.00000 0.00044 0.00020 0.00064 3.07074 D19 3.06867 0.00000 0.00036 0.00010 0.00045 3.06912 D20 -0.07772 0.00000 0.00038 0.00006 0.00044 -0.07728 D21 0.06621 0.00001 0.00012 0.00008 0.00020 0.06642 D22 -3.10522 -0.00001 0.00005 -0.00005 0.00000 -3.10522 D23 3.13021 0.00000 -0.00008 0.00005 -0.00003 3.13018 D24 -0.01577 0.00000 -0.00006 0.00002 -0.00004 -0.01581 D25 1.00087 0.00000 0.00023 0.00040 0.00062 1.00150 D26 3.05913 0.00001 0.00020 0.00043 0.00063 3.05976 D27 -1.16848 0.00001 0.00019 0.00043 0.00061 -1.16786 D28 3.12239 0.00000 -0.00001 -0.00012 -0.00013 3.12226 D29 -1.08451 0.00000 -0.00002 -0.00013 -0.00015 -1.08466 D30 1.04152 0.00000 -0.00003 -0.00012 -0.00015 1.04138 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001666 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-2.387040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3357 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4844 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4681 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1009 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3379 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(7,10) 1.4804 -DE/DX = 0.0 ! ! R10 R(9,11) 1.2068 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3835 -DE/DX = 0.0 ! ! R12 R(10,13) 1.2112 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3753 -DE/DX = 0.0 ! ! R14 R(12,19) 1.4459 -DE/DX = 0.0 ! ! R15 R(14,15) 1.4533 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0955 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0945 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0944 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0933 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0993 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.847 -DE/DX = 0.0 ! ! A2 A(2,1,9) 113.5625 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.5401 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.1708 -DE/DX = 0.0 ! ! A5 A(1,3,5) 126.0786 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.7431 -DE/DX = 0.0 ! ! A7 A(3,5,6) 114.834 -DE/DX = 0.0 ! ! A8 A(3,5,7) 124.1838 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.961 -DE/DX = 0.0 ! ! A10 A(5,7,8) 123.7986 -DE/DX = 0.0 ! ! A11 A(5,7,10) 120.4298 -DE/DX = 0.0 ! ! A12 A(8,7,10) 115.7706 -DE/DX = 0.0 ! ! A13 A(1,9,11) 126.7089 -DE/DX = 0.0 ! ! A14 A(1,9,12) 118.0624 -DE/DX = 0.0 ! ! A15 A(11,9,12) 115.2032 -DE/DX = 0.0 ! ! A16 A(7,10,13) 129.2022 -DE/DX = 0.0 ! ! A17 A(7,10,14) 108.7344 -DE/DX = 0.0 ! ! A18 A(13,10,14) 122.0629 -DE/DX = 0.0 ! ! A19 A(9,12,19) 119.5345 -DE/DX = 0.0 ! ! A20 A(10,14,15) 116.5509 -DE/DX = 0.0 ! ! A21 A(14,15,16) 102.3853 -DE/DX = 0.0 ! ! A22 A(14,15,17) 109.5032 -DE/DX = 0.0 ! ! A23 A(14,15,18) 109.7241 -DE/DX = 0.0 ! ! A24 A(16,15,17) 111.9761 -DE/DX = 0.0 ! ! A25 A(16,15,18) 112.1179 -DE/DX = 0.0 ! ! A26 A(17,15,18) 110.7976 -DE/DX = 0.0 ! ! A27 A(12,19,20) 110.5686 -DE/DX = 0.0 ! ! A28 A(12,19,21) 102.1098 -DE/DX = 0.0 ! ! A29 A(12,19,22) 110.0599 -DE/DX = 0.0 ! ! A30 A(20,19,21) 110.7975 -DE/DX = 0.0 ! ! A31 A(20,19,22) 112.0256 -DE/DX = 0.0 ! ! A32 A(21,19,22) 110.8573 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.6161 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.5504 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -177.8625 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) 3.2032 -DE/DX = 0.0 ! ! D5 D(2,1,9,11) -103.5623 -DE/DX = 0.0 ! ! D6 D(2,1,9,12) 74.5078 -DE/DX = 0.0 ! ! D7 D(3,1,9,11) 73.8861 -DE/DX = 0.0 ! ! D8 D(3,1,9,12) -108.0439 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 132.7628 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -48.9039 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -46.2307 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 132.1026 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) 2.1143 -DE/DX = 0.0 ! ! D14 D(3,5,7,10) -178.2726 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) -179.6496 -DE/DX = 0.0 ! ! D16 D(6,5,7,10) -0.0365 -DE/DX = 0.0 ! ! D17 D(5,7,10,13) -3.8213 -DE/DX = 0.0 ! ! D18 D(5,7,10,14) 175.9039 -DE/DX = 0.0 ! ! D19 D(8,7,10,13) 175.8218 -DE/DX = 0.0 ! ! D20 D(8,7,10,14) -4.4531 -DE/DX = 0.0 ! ! D21 D(1,9,12,19) 3.7937 -DE/DX = 0.0 ! ! D22 D(11,9,12,19) -177.9162 -DE/DX = 0.0 ! ! D23 D(7,10,14,15) 179.3479 -DE/DX = 0.0 ! ! D24 D(13,10,14,15) -0.9034 -DE/DX = 0.0 ! ! D25 D(9,12,19,20) 57.3458 -DE/DX = 0.0 ! ! D26 D(9,12,19,21) 175.2754 -DE/DX = 0.0 ! ! D27 D(9,12,19,22) -66.9489 -DE/DX = 0.0 ! ! D28 D(10,14,15,16) 178.8998 -DE/DX = 0.0 ! ! D29 D(10,14,15,17) -62.1379 -DE/DX = 0.0 ! ! D30 D(10,14,15,18) 59.6747 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098253 0.936140 -0.996823 2 1 0 -3.185205 0.817310 -0.949998 3 6 0 -1.369309 1.189276 0.093468 4 1 0 -1.857996 1.294428 1.072747 5 6 0 0.086458 1.374247 0.136407 6 1 0 0.424541 2.249348 0.712402 7 6 0 0.966652 0.546347 -0.437867 8 1 0 0.680875 -0.337470 -1.027686 9 6 0 -1.536943 0.731313 -2.355606 10 6 0 2.420944 0.792249 -0.310231 11 8 0 -0.947712 -0.243929 -2.753222 12 8 0 -1.725518 1.729351 -3.294927 13 8 0 2.997489 1.717564 0.217364 14 8 0 3.098412 -0.245082 -0.907277 15 6 0 4.549504 -0.167198 -0.892403 16 1 0 4.839807 -1.095351 -1.396735 17 1 0 4.873596 0.719005 -1.447063 18 1 0 4.906842 -0.130807 0.141331 19 6 0 -2.380674 2.958567 -2.907105 20 1 0 -1.846563 3.434152 -2.080138 21 1 0 -2.299570 3.561872 -3.822486 22 1 0 -3.427703 2.763837 -2.660833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094431 0.000000 3 C 1.335728 2.127125 0.000000 4 H 2.114051 2.465893 1.099481 0.000000 5 C 2.499822 3.492025 1.468100 2.159631 0.000000 6 H 3.318200 4.224284 2.173644 2.500339 1.100850 7 C 3.139747 4.192090 2.480401 3.289410 1.337890 8 H 3.057219 4.035607 2.791271 3.677061 2.153699 9 C 1.484357 2.167925 2.497157 3.489094 3.042848 10 C 4.573320 5.642592 3.832313 4.524836 2.447046 11 O 2.408578 3.063367 3.214882 4.222937 3.469576 12 O 2.459552 2.908813 3.449607 4.391274 3.896589 13 O 5.296363 6.356014 4.400383 4.948380 2.932324 14 O 5.329975 6.372939 4.797854 5.554869 3.575384 15 C 6.739505 7.797327 6.151773 6.859608 4.832523 16 H 7.240412 8.261880 6.781840 7.527945 5.571693 17 H 6.989745 8.074715 6.447345 7.210748 5.084625 18 H 7.176707 8.220168 6.413656 6.975806 5.049883 19 C 2.796275 3.010402 3.627215 4.345317 4.226083 20 H 2.734407 3.149133 3.160981 3.810411 3.590661 21 H 3.862560 4.070401 4.672183 5.412911 5.113870 22 H 2.806571 2.602831 3.781851 4.308452 4.701578 6 7 8 9 10 6 H 0.000000 7 C 2.125374 0.000000 8 H 3.128137 1.100313 0.000000 9 C 3.945189 3.159101 2.797210 0.000000 10 C 2.674797 1.480448 2.195188 4.455574 0.000000 11 O 4.484424 3.106476 2.374557 1.206809 4.288323 12 O 4.577317 4.100008 3.899084 1.383461 5.194201 13 O 2.673560 2.434210 3.337667 5.306029 1.211185 14 O 3.999391 2.321875 2.422297 4.953536 1.375312 15 C 5.042858 3.681382 3.874737 6.324011 2.406289 16 H 5.927061 4.314618 4.243501 6.702169 3.254908 17 H 5.176807 4.038873 4.344068 6.474612 2.704302 18 H 5.107082 4.039692 4.389546 6.964216 2.689913 19 C 4.633903 4.808382 4.875363 2.444728 5.873009 20 H 3.789453 4.353234 4.660550 2.734425 5.322014 21 H 5.450570 5.587239 5.647905 3.278018 6.503076 22 H 5.146183 5.400851 5.400526 2.792721 6.604481 11 12 13 14 15 11 O 0.000000 12 O 2.189123 0.000000 13 O 5.313798 5.885841 0.000000 14 O 4.447318 5.733198 2.264284 0.000000 15 C 5.804130 6.981756 2.681913 1.453257 0.000000 16 H 6.005027 7.394969 3.729871 1.998746 1.095489 17 H 6.043254 6.927027 2.699484 2.090959 1.094549 18 H 6.532001 7.697809 2.658549 2.093575 1.094359 19 C 3.511843 1.445893 6.342479 6.654552 7.864910 20 H 3.845679 2.096833 5.629390 6.274164 7.435732 21 H 4.177914 1.991479 6.912359 7.220080 8.330736 22 H 3.899429 2.090376 7.117711 7.397211 8.680676 16 17 18 19 20 16 H 0.000000 17 H 1.815368 0.000000 18 H 1.816724 1.801744 0.000000 19 C 8.417293 7.731222 8.482046 0.000000 20 H 8.104997 7.275530 7.953134 1.093311 0.000000 21 H 8.862544 8.073341 9.015548 1.099308 1.804801 22 H 9.211026 8.635169 9.257199 1.093087 1.812880 21 22 21 H 0.000000 22 H 1.805266 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 2.217387 0.725039 -0.874558 2 1 0 3.184843 0.949965 -1.334141 3 6 0 1.261130 1.650126 -0.756420 4 1 0 1.435688 2.674356 -1.116062 5 6 0 -0.061509 1.453840 -0.150273 6 1 0 -0.363379 2.235310 0.563905 7 6 0 -0.879171 0.436252 -0.443351 8 1 0 -0.623409 -0.371966 -1.144820 9 6 0 2.070706 -0.694094 -0.464851 10 6 0 -2.213352 0.339770 0.190982 11 8 0 1.436673 -1.547812 -1.035426 12 8 0 2.749292 -1.119274 0.663293 13 8 0 -2.710545 1.046785 1.039449 14 8 0 -2.881239 -0.735684 -0.346426 15 6 0 -4.213991 -0.997114 0.170664 16 1 0 -4.528008 -1.866195 -0.417713 17 1 0 -4.152923 -1.226287 1.239209 18 1 0 -4.855137 -0.127655 -0.004248 19 6 0 3.502163 -0.163628 1.444660 20 1 0 2.855368 0.650183 1.783328 21 1 0 3.838383 -0.774473 2.294545 22 1 0 4.354949 0.203501 0.867760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7099326 0.4263480 0.3982098 ********************************************************************** 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 -- -1.18578 -1.18015 -1.13545 -1.12258 -1.07870 Alpha occ. eigenvalues -- -1.01533 -0.95226 -0.94938 -0.88341 -0.81862 Alpha occ. eigenvalues -- -0.75350 -0.70328 -0.68781 -0.64304 -0.63068 Alpha occ. eigenvalues -- -0.61460 -0.61299 -0.60278 -0.58706 -0.55427 Alpha occ. eigenvalues -- -0.53989 -0.53079 -0.52905 -0.51402 -0.49851 Alpha occ. eigenvalues -- -0.49347 -0.47469 -0.44572 -0.41865 -0.41703 Alpha occ. eigenvalues -- -0.40959 -0.40311 -0.39454 Alpha virt. eigenvalues -- -0.03735 0.00313 0.02221 0.03953 0.04583 Alpha virt. eigenvalues -- 0.04952 0.08623 0.10392 0.12557 0.13387 Alpha virt. eigenvalues -- 0.13755 0.15868 0.16382 0.16655 0.17048 Alpha virt. eigenvalues -- 0.17564 0.17781 0.18177 0.18306 0.18925 Alpha virt. eigenvalues -- 0.19276 0.19499 0.19574 0.20811 0.21166 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18578 -1.18015 -1.13545 -1.12258 -1.07870 1 1 C 1S 0.12382 -0.00453 0.13091 -0.01506 0.35649 2 1PX -0.03231 -0.00092 0.01369 0.00981 -0.12830 3 1PY -0.09067 0.00255 -0.03428 -0.00713 0.08738 4 1PZ 0.01121 0.00013 0.05270 -0.00058 0.02205 5 2 H 1S 0.03604 -0.00201 0.05423 -0.00352 0.11309 6 3 C 1S 0.05175 0.00294 0.06485 -0.03492 0.48931 7 1PX 0.00527 -0.00835 0.02074 0.01046 -0.02818 8 1PY -0.03830 -0.00057 -0.02589 0.00427 -0.09437 9 1PZ 0.00137 0.00292 0.01209 -0.00528 0.03099 10 4 H 1S 0.00972 0.00093 0.01910 -0.01238 0.17253 11 5 C 1S 0.03835 0.05694 0.03162 -0.06378 0.47341 12 1PX 0.00943 -0.03995 0.01455 0.00768 0.04475 13 1PY -0.01504 -0.01868 -0.00410 0.00433 -0.07141 14 1PZ -0.00809 0.00781 -0.00375 -0.00188 -0.06735 15 6 H 1S 0.00964 0.03146 0.01042 -0.03040 0.16165 16 7 C 1S 0.03562 0.12127 0.01148 -0.00366 0.36219 17 1PX 0.01356 -0.07800 0.00867 -0.04008 0.08702 18 1PY 0.00146 0.01961 0.00800 -0.05530 0.09419 19 1PZ -0.00015 0.05615 0.00275 -0.02199 0.02344 20 8 H 1S 0.02563 0.02692 0.00053 0.02024 0.13267 21 9 C 1S 0.49347 -0.01551 0.18551 0.00412 0.03772 22 1PX -0.15175 0.00327 0.18701 0.00654 -0.01803 23 1PY -0.22534 0.00728 0.06746 -0.00630 0.16256 24 1PZ -0.12565 0.00343 0.24216 0.00891 -0.04095 25 10 C 1S 0.01878 0.50445 -0.00045 0.06423 0.08535 26 1PX 0.00293 -0.15748 0.00461 -0.08010 0.11709 27 1PY 0.00237 0.11771 0.00878 -0.29738 -0.03032 28 1PZ 0.00107 0.17987 0.00493 -0.20293 -0.08915 29 11 O 1S 0.68661 -0.02056 -0.21413 -0.00051 -0.10919 30 1PX 0.18137 -0.00627 0.00083 0.00084 -0.03192 31 1PY 0.24272 -0.00709 -0.03481 -0.00132 0.01865 32 1PZ 0.16592 -0.00515 0.01541 0.00183 -0.02808 33 12 O 1S 0.13484 -0.00599 0.75377 0.03061 -0.16412 34 1PX -0.08308 0.00251 0.01836 0.00051 0.00252 35 1PY 0.01340 -0.00084 0.21678 0.00658 0.00165 36 1PZ -0.12259 0.00416 -0.04731 -0.00214 0.01304 37 13 O 1S 0.01335 0.63846 0.00847 -0.34353 -0.13333 38 1PX 0.00460 0.12591 0.00300 -0.08619 0.01723 39 1PY -0.00485 -0.20443 -0.00007 0.01302 0.02076 40 1PZ -0.00629 -0.23633 -0.00165 0.05685 0.00721 41 14 O 1S 0.00704 0.26617 -0.02077 0.75898 0.03227 42 1PX 0.00277 -0.00551 0.00150 -0.05493 0.05408 43 1PY 0.00426 0.12609 -0.00298 0.10378 0.02584 44 1PZ 0.00227 0.10833 -0.00333 0.11823 -0.00784 45 15 C 1S 0.00104 0.10385 -0.00665 0.24586 -0.03775 46 1PX 0.00128 0.06795 -0.00436 0.15929 -0.00332 47 1PY 0.00096 0.04262 -0.00128 0.04466 -0.00124 48 1PZ 0.00013 -0.00203 0.00134 -0.05048 0.00092 49 16 H 1S 0.00004 0.02470 -0.00225 0.08485 -0.01535 50 17 H 1S 0.00064 0.04808 -0.00241 0.08857 -0.01598 51 18 H 1S 0.00063 0.04915 -0.00241 0.08857 -0.01616 52 19 C 1S -0.01242 -0.00014 0.30719 0.01034 -0.01784 53 1PX -0.01215 0.00056 -0.10722 -0.00375 0.01244 54 1PY 0.00320 0.00013 -0.09914 -0.00447 0.03042 55 1PZ -0.01826 0.00090 -0.12422 -0.00441 0.01274 56 20 H 1S 0.00059 -0.00010 0.11994 0.00324 0.00625 57 21 H 1S -0.01133 0.00020 0.10227 0.00361 -0.00918 58 22 H 1S -0.00090 -0.00022 0.11837 0.00372 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -1.01533 -0.95226 -0.94938 -0.88341 -0.81862 1 1 C 1S -0.39906 -0.23895 0.13740 -0.20166 0.08986 2 1PX 0.05024 -0.02834 0.01489 -0.11761 -0.04422 3 1PY -0.04976 0.05767 0.01993 0.24039 0.27053 4 1PZ -0.00950 -0.00805 -0.01377 -0.01879 -0.07419 5 2 H 1S -0.15948 -0.10801 0.07606 -0.11369 0.06609 6 3 C 1S -0.28165 0.02879 0.00416 0.33709 0.18999 7 1PX -0.16066 -0.14811 0.10921 -0.09453 0.20949 8 1PY 0.06837 0.05809 -0.02910 0.12389 0.02717 9 1PZ 0.03009 0.04134 -0.03262 0.02122 -0.10145 10 4 H 1S -0.11117 0.02101 0.00192 0.19963 0.13594 11 5 C 1S 0.20183 0.26218 -0.19138 0.13110 -0.26833 12 1PX -0.18953 -0.01115 0.02088 0.19747 0.02803 13 1PY -0.10129 -0.00241 0.01102 0.14892 -0.00883 14 1PZ 0.01280 -0.01100 0.00585 -0.03109 -0.03068 15 6 H 1S 0.08273 0.11271 -0.08119 0.07480 -0.13832 16 7 C 1S 0.43800 0.06305 -0.06461 -0.25735 0.06994 17 1PX -0.06261 0.13779 -0.09456 0.07295 -0.21610 18 1PY 0.03727 0.11126 -0.08345 0.03076 -0.14571 19 1PZ 0.05297 0.00352 -0.00777 -0.03033 0.00500 20 8 H 1S 0.15232 0.00263 -0.00299 -0.10407 0.05796 21 9 C 1S -0.11364 -0.20035 -0.06907 -0.25341 -0.24548 22 1PX -0.01234 -0.09241 -0.08431 -0.05573 -0.04821 23 1PY -0.15807 -0.10698 0.08256 -0.20448 -0.09810 24 1PZ 0.04919 -0.06278 -0.16270 0.05057 -0.01732 25 10 C 1S 0.23936 -0.16931 0.11018 -0.10649 0.26181 26 1PX 0.19581 0.00941 -0.01700 -0.15873 0.10095 27 1PY -0.05218 0.09633 -0.06846 -0.04743 -0.03295 28 1PZ -0.15083 0.07302 -0.04630 0.04157 -0.07818 29 11 O 1S 0.08481 0.20609 0.14466 0.18565 0.19682 30 1PX -0.00635 -0.03228 -0.02495 -0.03702 -0.06978 31 1PY -0.03712 -0.02863 0.03419 -0.10005 -0.09710 32 1PZ 0.01637 -0.02280 -0.05380 0.00098 -0.05102 33 12 O 1S 0.14329 -0.00898 -0.22463 0.22529 0.20675 34 1PX 0.00817 0.14005 0.18998 0.02243 0.07337 35 1PY -0.01790 0.03326 0.10425 -0.08532 -0.08298 36 1PZ 0.02115 0.20395 0.23813 0.08427 0.14137 37 13 O 1S -0.19065 0.04563 -0.02362 0.10855 -0.19427 38 1PX 0.05441 -0.01103 0.00454 -0.05102 0.05365 39 1PY 0.00793 0.03444 -0.02498 -0.00153 -0.07416 40 1PZ -0.02366 0.03341 -0.02235 0.02436 -0.08794 41 14 O 1S -0.02498 -0.06961 0.05351 0.19237 -0.26827 42 1PX 0.20415 -0.25809 0.17940 0.06930 0.08939 43 1PY 0.10026 -0.14930 0.10406 0.03089 0.12438 44 1PZ -0.02788 0.01597 -0.01085 -0.01465 0.05807 45 15 C 1S -0.23161 0.41100 -0.29211 -0.31180 0.23577 46 1PX -0.03208 -0.00583 0.00654 0.08547 -0.15520 47 1PY 0.00086 -0.02365 0.01738 0.02669 -0.00436 48 1PZ 0.01879 -0.01717 0.01135 -0.02532 0.08292 49 16 H 1S -0.10219 0.19821 -0.14136 -0.15953 0.11314 50 17 H 1S -0.09423 0.17674 -0.12609 -0.15458 0.14948 51 18 H 1S -0.09441 0.17666 -0.12602 -0.15417 0.14999 52 19 C 1S 0.01298 0.34870 0.52856 -0.08950 -0.10573 53 1PX -0.01163 0.01162 0.03915 -0.03344 -0.04497 54 1PY -0.03631 -0.02896 0.02274 -0.08456 -0.11456 55 1PZ -0.00367 0.03163 0.04599 -0.00717 -0.02571 56 20 H 1S -0.00892 0.14556 0.24266 -0.06549 -0.08622 57 21 H 1S 0.01176 0.17636 0.25259 -0.02501 -0.03308 58 22 H 1S -0.00724 0.14531 0.24710 -0.07186 -0.08256 11 12 13 14 15 O O O O O Eigenvalues -- -0.75350 -0.70328 -0.68781 -0.64304 -0.63068 1 1 C 1S 0.19595 0.14331 0.09139 0.07383 -0.10960 2 1PX 0.04281 0.15304 0.26951 0.29186 0.09361 3 1PY 0.04585 -0.18107 0.20108 0.06318 -0.18818 4 1PZ -0.08548 -0.03528 -0.10950 -0.13581 -0.06116 5 2 H 1S 0.13646 0.13466 0.24516 0.25063 -0.00942 6 3 C 1S -0.13658 -0.15938 -0.01467 -0.07724 0.09496 7 1PX 0.15336 -0.07697 0.19286 -0.02853 -0.15882 8 1PY -0.16614 -0.03004 0.19214 0.05376 0.32086 9 1PZ -0.07786 0.07790 -0.07640 -0.03994 -0.05654 10 4 H 1S -0.12716 -0.11381 0.14123 -0.00030 0.24454 11 5 C 1S -0.08470 0.22708 0.01738 0.09635 -0.05841 12 1PX -0.16112 -0.06472 -0.20979 -0.06201 0.10561 13 1PY -0.22958 0.18700 0.12951 -0.07677 0.19146 14 1PZ -0.04815 0.18011 0.16075 -0.07555 -0.05473 15 6 H 1S -0.12319 0.26364 0.16581 -0.01008 0.02271 16 7 C 1S 0.22855 -0.23093 -0.01413 0.06997 0.04455 17 1PX 0.13412 -0.03000 -0.17972 0.22118 -0.18502 18 1PY -0.00951 0.20436 0.15242 0.01501 -0.16301 19 1PZ -0.06307 0.16262 0.17768 -0.15141 -0.10214 20 8 H 1S 0.15164 -0.25168 -0.16809 0.10637 0.10874 21 9 C 1S -0.16474 -0.02518 -0.06918 -0.08913 0.11854 22 1PX -0.05185 0.02128 0.17501 0.22204 0.08497 23 1PY 0.08571 0.18551 -0.18115 -0.10633 0.03610 24 1PZ -0.12395 -0.22507 0.06015 -0.01892 -0.23705 25 10 C 1S -0.21063 0.08807 0.03840 -0.12860 -0.01037 26 1PX 0.08543 -0.08922 0.20464 -0.23953 0.14063 27 1PY 0.08637 -0.01447 0.16028 -0.17748 0.01481 28 1PZ 0.03181 0.02392 0.00201 -0.05209 -0.12823 29 11 O 1S 0.15877 0.09545 0.07081 0.11269 -0.14887 30 1PX -0.10661 -0.00926 0.11064 0.07832 0.18808 31 1PY -0.02864 0.04130 -0.17827 -0.19716 0.19606 32 1PZ -0.12995 -0.18792 0.01308 -0.09788 -0.09159 33 12 O 1S 0.17565 0.08887 -0.03996 -0.00570 -0.00077 34 1PX 0.16102 0.24482 -0.04461 0.09848 0.28313 35 1PY -0.03797 0.03701 -0.06883 -0.07043 0.00775 36 1PZ 0.23191 0.22296 -0.22317 -0.22858 0.01061 37 13 O 1S 0.22118 -0.18841 -0.06932 0.16435 0.19268 38 1PX -0.00758 0.02947 0.17886 -0.28933 -0.00571 39 1PY 0.13344 -0.09565 0.08177 -0.00350 0.18996 40 1PZ 0.11763 -0.10348 -0.04308 0.12409 0.10449 41 14 O 1S 0.20556 -0.06847 0.12081 -0.08727 0.08300 42 1PX -0.13626 0.01130 -0.13902 0.14667 0.14394 43 1PY -0.22988 0.12629 -0.19551 0.24639 -0.07313 44 1PZ -0.11524 0.09096 -0.10190 0.09591 -0.20185 45 15 C 1S -0.09540 -0.00193 -0.03277 0.02088 0.04806 46 1PX 0.13259 -0.01431 0.10536 -0.12059 -0.13469 47 1PY -0.04811 0.05420 -0.07508 0.13894 -0.11014 48 1PZ -0.11262 0.04954 -0.12763 0.16334 -0.06012 49 16 H 1S -0.01149 -0.04102 0.04265 -0.09299 0.12895 50 17 H 1S -0.09843 0.01961 -0.08019 0.09050 -0.00098 51 18 H 1S -0.10163 0.02401 -0.07921 0.11104 0.02760 52 19 C 1S -0.12848 -0.11732 0.04828 0.01388 -0.02247 53 1PX -0.07680 -0.07944 0.11854 0.17925 0.10133 54 1PY -0.18322 -0.21262 0.14010 0.08178 -0.18033 55 1PZ -0.06564 -0.11457 0.00693 -0.09027 -0.12448 56 20 H 1S -0.12720 -0.14664 0.04774 -0.04048 -0.16692 57 21 H 1S -0.04610 -0.05506 0.00299 -0.03083 0.01063 58 22 H 1S -0.11032 -0.09967 0.11544 0.15309 0.04218 16 17 18 19 20 O O O O O Eigenvalues -- -0.61460 -0.61299 -0.60278 -0.58706 -0.55427 1 1 C 1S 0.03287 -0.02876 0.07447 -0.04488 0.08832 2 1PX 0.06156 -0.02017 0.01169 0.29182 0.20128 3 1PY -0.01263 0.00089 0.10812 -0.07633 -0.14610 4 1PZ 0.10022 -0.06100 -0.10492 -0.13162 -0.05021 5 2 H 1S 0.02291 -0.00797 0.08337 0.17265 0.16675 6 3 C 1S -0.03602 0.02987 -0.06669 -0.00346 -0.02594 7 1PX 0.01351 -0.02350 0.13315 -0.04418 -0.28240 8 1PY 0.01551 0.00233 -0.05136 0.40291 -0.07450 9 1PZ 0.11095 -0.03862 -0.04784 -0.15385 0.13789 10 4 H 1S -0.02982 0.02218 -0.04166 0.29341 -0.12945 11 5 C 1S 0.04203 -0.01781 0.06056 -0.03276 0.04828 12 1PX 0.04205 0.03685 -0.15060 -0.09347 0.28972 13 1PY 0.13557 -0.09824 0.04543 0.02024 0.07570 14 1PZ 0.16776 -0.03047 0.13695 -0.09744 -0.09749 15 6 H 1S 0.14948 -0.07555 0.13768 -0.02920 -0.03511 16 7 C 1S -0.02989 0.01846 -0.02927 0.09244 -0.03444 17 1PX -0.08120 0.09793 -0.00900 0.07212 0.01572 18 1PY -0.12376 -0.04798 0.08344 -0.02068 -0.18891 19 1PZ 0.07932 0.06804 0.07935 -0.12446 -0.14486 20 8 H 1S 0.01158 0.00951 -0.08246 0.11423 0.13553 21 9 C 1S -0.04603 0.02731 0.02875 0.04942 -0.03765 22 1PX -0.01670 0.04848 -0.16052 -0.06639 0.13733 23 1PY 0.11168 -0.08067 -0.13467 0.03352 0.04871 24 1PZ 0.13318 -0.11128 -0.03555 -0.00967 -0.01513 25 10 C 1S -0.03817 0.02382 -0.06267 -0.02460 0.05850 26 1PX 0.17830 0.09969 0.00704 -0.07073 -0.03915 27 1PY -0.21119 -0.17440 -0.09746 -0.00304 0.03501 28 1PZ 0.06198 0.31540 -0.06987 0.06580 0.05607 29 11 O 1S 0.19501 -0.12228 -0.24464 -0.05232 0.11826 30 1PX -0.20380 0.15804 0.12669 -0.01699 -0.01598 31 1PY -0.14704 0.08439 0.19836 0.11810 -0.19334 32 1PZ -0.05114 0.00848 0.21249 0.03078 -0.17009 33 12 O 1S -0.06336 0.04099 0.11484 -0.04027 0.09047 34 1PX -0.13256 0.14794 -0.17505 -0.17424 -0.15094 35 1PY 0.22148 -0.15776 -0.33503 0.17510 -0.26799 36 1PZ 0.03025 -0.06153 0.18790 0.20524 -0.02969 37 13 O 1S 0.21463 -0.11136 0.16733 -0.06592 -0.10377 38 1PX 0.02499 0.16782 -0.10658 -0.03548 0.08994 39 1PY 0.04503 -0.29103 0.11762 -0.10498 -0.13045 40 1PZ 0.33069 0.15110 0.16659 -0.03292 -0.14640 41 14 O 1S 0.07109 -0.03705 0.03526 -0.07544 0.01391 42 1PX 0.35338 0.04710 0.19592 -0.16348 0.04137 43 1PY -0.17825 -0.27518 0.06293 0.00264 -0.08304 44 1PZ 0.06976 0.39292 -0.03231 0.16983 -0.10455 45 15 C 1S 0.05224 -0.02759 0.03225 -0.03105 0.00009 46 1PX -0.09246 0.24437 -0.13775 0.16899 -0.05171 47 1PY -0.22159 -0.17875 -0.00007 0.08369 -0.19773 48 1PZ 0.19386 0.23884 0.09619 0.06014 -0.16044 49 16 H 1S 0.09375 -0.05249 0.00981 -0.11766 0.18345 50 17 H 1S 0.18015 0.17049 0.07531 0.01585 -0.08040 51 18 H 1S -0.07062 -0.22775 0.06169 -0.04618 -0.06891 52 19 C 1S -0.02397 0.01391 0.02903 -0.01400 0.00061 53 1PX -0.21051 0.19703 -0.00509 -0.37290 -0.00249 54 1PY 0.14074 -0.10478 -0.13113 0.03911 0.00918 55 1PZ -0.06355 -0.00162 0.39232 0.11848 0.36071 56 20 H 1S 0.12780 -0.12238 0.03763 0.18337 0.09216 57 21 H 1S -0.14006 0.08550 0.26858 -0.03820 0.19642 58 22 H 1S -0.06838 0.08734 -0.15045 -0.23788 -0.12623 21 22 23 24 25 O O O O O Eigenvalues -- -0.53989 -0.53079 -0.52905 -0.51402 -0.49851 1 1 C 1S -0.04926 -0.01854 0.01375 0.01199 0.00797 2 1PX -0.10488 -0.07977 -0.13584 0.04012 0.03282 3 1PY 0.03900 -0.00115 -0.09186 0.22107 -0.12841 4 1PZ -0.07777 0.04915 0.09084 -0.03457 -0.14093 5 2 H 1S -0.06704 -0.07948 -0.12475 0.08224 0.05957 6 3 C 1S 0.05049 0.03835 0.03677 -0.04251 0.00894 7 1PX -0.02488 0.01906 -0.00168 0.02859 -0.18788 8 1PY -0.08910 -0.04496 -0.04790 -0.19590 0.00728 9 1PZ -0.11319 0.06336 0.03665 0.16551 -0.08403 10 4 H 1S -0.01284 -0.02337 -0.02153 -0.20570 0.00894 11 5 C 1S 0.00151 -0.02366 -0.04395 0.04420 -0.00602 12 1PX -0.06248 0.08236 0.02054 0.13443 0.06897 13 1PY -0.23233 -0.01724 0.10891 0.17612 -0.04071 14 1PZ -0.21064 0.10072 0.00000 0.17830 -0.16396 15 6 H 1S -0.20969 0.00977 0.03110 0.18047 -0.11956 16 7 C 1S -0.05616 0.03988 0.04330 0.02876 -0.05718 17 1PX 0.07418 -0.04451 -0.20570 -0.02992 -0.05871 18 1PY 0.29924 -0.13078 -0.01611 -0.27406 0.11231 19 1PZ 0.08710 0.13185 -0.04271 -0.13921 0.06211 20 8 H 1S -0.21988 0.00585 0.00815 0.20309 -0.11157 21 9 C 1S -0.01263 0.00080 0.02177 -0.09363 -0.07345 22 1PX 0.19277 0.18612 0.17069 -0.04537 -0.15128 23 1PY -0.11159 -0.04132 0.07208 -0.21997 0.09431 24 1PZ -0.16409 -0.12798 -0.05316 -0.15255 -0.10466 25 10 C 1S 0.01372 -0.00241 -0.00304 0.00616 0.00507 26 1PX -0.05999 0.20660 0.06917 -0.06117 0.12196 27 1PY 0.02659 -0.15416 0.15308 0.03932 0.05108 28 1PZ -0.03492 0.15251 -0.22965 -0.05218 0.01223 29 11 O 1S -0.04242 0.00689 0.09728 -0.18434 -0.01844 30 1PX 0.39269 0.27096 0.08842 0.27582 -0.21120 31 1PY -0.05202 -0.08160 -0.15244 0.18637 0.22766 32 1PZ -0.18060 -0.20772 -0.24175 0.08396 -0.13729 33 12 O 1S -0.03239 0.00101 0.02198 0.04890 0.22389 34 1PX 0.06376 0.05406 -0.00725 0.10306 -0.11624 35 1PY 0.11329 -0.01268 -0.08010 -0.06218 -0.37175 36 1PZ -0.00038 -0.04203 -0.08537 0.08932 0.06896 37 13 O 1S -0.01993 0.06285 0.09115 -0.01197 0.00330 38 1PX -0.01134 0.16055 -0.11035 -0.08993 0.18303 39 1PY 0.02127 -0.12801 0.38073 0.03374 0.08874 40 1PZ -0.09718 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orbital populations: 1 1 1 C 1S 1.12908 2 1PX 1.10142 3 1PY 1.02723 4 1PZ 1.09443 5 2 H 1S 0.80832 6 3 C 1S 1.10852 7 1PX 0.95313 8 1PY 1.05117 9 1PZ 0.93342 10 4 H 1S 0.83959 11 5 C 1S 1.11421 12 1PX 0.96412 13 1PY 1.01403 14 1PZ 0.99013 15 6 H 1S 0.82576 16 7 C 1S 1.13052 17 1PX 0.99725 18 1PY 1.06829 19 1PZ 1.08118 20 8 H 1S 0.78111 21 9 C 1S 1.08487 22 1PX 0.70421 23 1PY 0.83377 24 1PZ 0.73261 25 10 C 1S 1.08775 26 1PX 0.82355 27 1PY 0.72597 28 1PZ 0.73748 29 11 O 1S 1.85282 30 1PX 1.46190 31 1PY 1.55035 32 1PZ 1.58734 33 12 O 1S 1.84726 34 1PX 1.63114 35 1PY 1.47687 36 1PZ 1.45680 37 13 O 1S 1.85280 38 1PX 1.70662 39 1PY 1.54420 40 1PZ 1.41389 41 14 O 1S 1.84940 42 1PX 1.36690 43 1PY 1.54459 44 1PZ 1.65339 45 15 C 1S 1.10504 46 1PX 0.82388 47 1PY 1.13155 48 1PZ 1.11741 49 16 H 1S 0.84068 50 17 H 1S 0.85093 51 18 H 1S 0.85175 52 19 C 1S 1.10270 53 1PX 1.03608 54 1PY 1.01845 55 1PZ 1.02822 56 20 H 1S 0.85893 57 21 H 1S 0.83265 58 22 H 1S 0.86232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.352162 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.808323 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.046246 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.839588 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.082493 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825760 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 4.277235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.781115 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.355465 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.374753 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.452417 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.412079 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 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 6.517505 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.414281 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177882 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840681 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850930 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851746 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.185447 0.000000 0.000000 0.000000 20 H 0.000000 0.858926 0.000000 0.000000 21 H 0.000000 0.000000 0.832648 0.000000 22 H 0.000000 0.000000 0.000000 0.862318 Mulliken charges: 1 1 C -0.352162 2 H 0.191677 3 C -0.046246 4 H 0.160412 5 C -0.082493 6 H 0.174240 7 C -0.277235 8 H 0.218885 9 C 0.644535 10 C 0.625247 11 O -0.452417 12 O -0.412079 13 O -0.517505 14 O -0.414281 15 C -0.177882 16 H 0.159319 17 H 0.149070 18 H 0.148254 19 C -0.185447 20 H 0.141074 21 H 0.167352 22 H 0.137682 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.160485 3 C 0.114166 5 C 0.091747 7 C -0.058350 9 C 0.644535 10 C 0.625247 11 O -0.452417 12 O -0.412079 13 O -0.517505 14 O -0.414281 15 C 0.278761 19 C 0.260661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3040 Y= 3.3899 Z= 0.3521 Tot= 4.1139 N-N= 4.055322479036D+02 E-N=-7.267132130333D+02 KE=-3.922245157013D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185780 -0.970042 2 O -1.180152 -0.970643 3 O -1.135453 -0.938264 4 O -1.122579 -0.912415 5 O -1.078696 -1.049206 6 O -1.015332 -0.966735 7 O -0.952256 -0.894865 8 O -0.949380 -0.892467 9 O -0.883406 -0.832847 10 O -0.818623 -0.742411 11 O -0.753498 -0.661542 12 O -0.703278 -0.641920 13 O -0.687811 -0.606142 14 O -0.643038 -0.545162 15 O -0.630678 -0.533812 16 O -0.614597 -0.501446 17 O -0.612993 -0.503526 18 O -0.602778 -0.494130 19 O -0.587063 -0.527038 20 O -0.554268 -0.477567 21 O -0.539890 -0.475005 22 O -0.530786 -0.457061 23 O -0.529050 -0.450916 24 O -0.514017 -0.461665 25 O -0.498507 -0.423033 26 O -0.493470 -0.423309 27 O -0.474690 -0.389420 28 O -0.445720 -0.419672 29 O -0.418654 -0.268644 30 O -0.417026 -0.281660 31 O -0.409589 -0.273233 32 O -0.403105 -0.284888 33 O -0.394538 -0.340542 34 V -0.037351 -0.293438 35 V 0.003132 -0.255578 36 V 0.022209 -0.206728 37 V 0.039529 -0.176387 38 V 0.045834 -0.193352 39 V 0.049519 -0.213392 40 V 0.086228 -0.197798 41 V 0.103917 -0.182997 42 V 0.125566 -0.131821 43 V 0.133874 -0.157034 44 V 0.137549 -0.098898 45 V 0.158676 -0.158793 46 V 0.163824 -0.117933 47 V 0.166549 -0.173198 48 V 0.170483 -0.163159 49 V 0.175640 -0.241944 50 V 0.177813 -0.234497 51 V 0.181772 -0.235358 52 V 0.183063 -0.213594 53 V 0.189253 -0.247361 54 V 0.192757 -0.242419 55 V 0.194991 -0.227127 56 V 0.195741 -0.244983 57 V 0.208115 -0.267295 58 V 0.211664 -0.245385 Total kinetic energy from orbitals=-3.922245157013D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H10O4|AP6715|23-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.0982529159,0.9361403928,-0.996 8225874|H,-3.1852053768,0.817309659,-0.9499984482|C,-1.3693094108,1.18 92761153,0.0934680977|H,-1.8579960698,1.2944282067,1.0727472211|C,0.08 64580752,1.3742473104,0.1364067405|H,0.4245407194,2.2493479839,0.71240 20783|C,0.9666520035,0.5463470368,-0.4378673482|H,0.6808746252,-0.3374 701926,-1.027686404|C,-1.5369425567,0.731313253,-2.3556060251|C,2.4209 442795,0.7922493203,-0.3102307471|O,-0.9477121335,-0.2439287549,-2.753 2221888|O,-1.7255180017,1.7293512592,-3.2949267329|O,2.997489411,1.717 5638051,0.2173644947|O,3.0984119555,-0.2450816612,-0.9072768506|C,4.54 9504008,-0.1671975166,-0.892402841|H,4.8398070273,-1.0953505759,-1.396 7354876|H,4.8735958803,0.7190048622,-1.4470628612|H,4.906842215,-0.130 8070424,0.1413313319|C,-2.3806742971,2.9585674931,-2.9071050251|H,-1.8 465630284,3.4341515664,-2.0801380775|H,-2.2995696024,3.5618722733,-3.8 224864575|H,-3.4277033968,2.7638367962,-2.6608327319||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.2162866|RMSD=8.145e-009|RMSF=1.444e-005|Dipol e=-1.0769515,0.8287295,0.8792069|PG=C01 [X(C8H10O4)]||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:46:34 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0982529159,0.9361403928,-0.9968225874 H,0,-3.1852053768,0.817309659,-0.9499984482 C,0,-1.3693094108,1.1892761153,0.0934680977 H,0,-1.8579960698,1.2944282067,1.0727472211 C,0,0.0864580752,1.3742473104,0.1364067405 H,0,0.4245407194,2.2493479839,0.7124020783 C,0,0.9666520035,0.5463470368,-0.4378673482 H,0,0.6808746252,-0.3374701926,-1.027686404 C,0,-1.5369425567,0.731313253,-2.3556060251 C,0,2.4209442795,0.7922493203,-0.3102307471 O,0,-0.9477121335,-0.2439287549,-2.7532221888 O,0,-1.7255180017,1.7293512592,-3.2949267329 O,0,2.997489411,1.7175638051,0.2173644947 O,0,3.0984119555,-0.2450816612,-0.9072768506 C,0,4.549504008,-0.1671975166,-0.892402841 H,0,4.8398070273,-1.0953505759,-1.3967354876 H,0,4.8735958803,0.7190048622,-1.4470628612 H,0,4.906842215,-0.1308070424,0.1413313319 C,0,-2.3806742971,2.9585674931,-2.9071050251 H,0,-1.8465630284,3.4341515664,-2.0801380775 H,0,-2.2995696024,3.5618722733,-3.8224864575 H,0,-3.4277033968,2.7638367962,-2.6608327319 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3357 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4844 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4681 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1009 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3379 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1003 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.4804 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2068 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3835 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.2112 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3753 calculate D2E/DX2 analytically ! ! R14 R(12,19) 1.4459 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.4533 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0944 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0933 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0993 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0931 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.847 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 113.5625 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 124.5401 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.1708 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 126.0786 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.7431 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 114.834 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 124.1838 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.961 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 123.7986 calculate D2E/DX2 analytically ! ! A11 A(5,7,10) 120.4298 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 115.7706 calculate D2E/DX2 analytically ! ! A13 A(1,9,11) 126.7089 calculate D2E/DX2 analytically ! ! A14 A(1,9,12) 118.0624 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 115.2032 calculate D2E/DX2 analytically ! ! A16 A(7,10,13) 129.2022 calculate D2E/DX2 analytically ! ! A17 A(7,10,14) 108.7344 calculate D2E/DX2 analytically ! ! A18 A(13,10,14) 122.0629 calculate D2E/DX2 analytically ! ! A19 A(9,12,19) 119.5345 calculate D2E/DX2 analytically ! ! A20 A(10,14,15) 116.5509 calculate D2E/DX2 analytically ! ! A21 A(14,15,16) 102.3853 calculate D2E/DX2 analytically ! ! A22 A(14,15,17) 109.5032 calculate D2E/DX2 analytically ! ! A23 A(14,15,18) 109.7241 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 111.9761 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 112.1179 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 110.7976 calculate D2E/DX2 analytically ! ! A27 A(12,19,20) 110.5686 calculate D2E/DX2 analytically ! ! A28 A(12,19,21) 102.1098 calculate D2E/DX2 analytically ! ! A29 A(12,19,22) 110.0599 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 110.7975 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 112.0256 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 110.8573 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.6161 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.5504 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -177.8625 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) 3.2032 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,11) -103.5623 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,12) 74.5078 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,11) 73.8861 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,12) -108.0439 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 132.7628 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -48.9039 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -46.2307 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 132.1026 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) 2.1143 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,10) -178.2726 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) -179.6496 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,10) -0.0365 calculate D2E/DX2 analytically ! ! D17 D(5,7,10,13) -3.8213 calculate D2E/DX2 analytically ! ! D18 D(5,7,10,14) 175.9039 calculate D2E/DX2 analytically ! ! D19 D(8,7,10,13) 175.8218 calculate D2E/DX2 analytically ! ! D20 D(8,7,10,14) -4.4531 calculate D2E/DX2 analytically ! ! D21 D(1,9,12,19) 3.7937 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,19) -177.9162 calculate D2E/DX2 analytically ! ! D23 D(7,10,14,15) 179.3479 calculate D2E/DX2 analytically ! ! D24 D(13,10,14,15) -0.9034 calculate D2E/DX2 analytically ! ! D25 D(9,12,19,20) 57.3458 calculate D2E/DX2 analytically ! ! D26 D(9,12,19,21) 175.2754 calculate D2E/DX2 analytically ! ! D27 D(9,12,19,22) -66.9489 calculate D2E/DX2 analytically ! ! D28 D(10,14,15,16) 178.8998 calculate D2E/DX2 analytically ! ! D29 D(10,14,15,17) -62.1379 calculate D2E/DX2 analytically ! ! D30 D(10,14,15,18) 59.6747 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 -2.098253 0.936140 -0.996823 2 1 0 -3.185205 0.817310 -0.949998 3 6 0 -1.369309 1.189276 0.093468 4 1 0 -1.857996 1.294428 1.072747 5 6 0 0.086458 1.374247 0.136407 6 1 0 0.424541 2.249348 0.712402 7 6 0 0.966652 0.546347 -0.437867 8 1 0 0.680875 -0.337470 -1.027686 9 6 0 -1.536943 0.731313 -2.355606 10 6 0 2.420944 0.792249 -0.310231 11 8 0 -0.947712 -0.243929 -2.753222 12 8 0 -1.725518 1.729351 -3.294927 13 8 0 2.997489 1.717564 0.217364 14 8 0 3.098412 -0.245082 -0.907277 15 6 0 4.549504 -0.167198 -0.892403 16 1 0 4.839807 -1.095351 -1.396735 17 1 0 4.873596 0.719005 -1.447063 18 1 0 4.906842 -0.130807 0.141331 19 6 0 -2.380674 2.958567 -2.907105 20 1 0 -1.846563 3.434152 -2.080138 21 1 0 -2.299570 3.561872 -3.822486 22 1 0 -3.427703 2.763837 -2.660833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094431 0.000000 3 C 1.335728 2.127125 0.000000 4 H 2.114051 2.465893 1.099481 0.000000 5 C 2.499822 3.492025 1.468100 2.159631 0.000000 6 H 3.318200 4.224284 2.173644 2.500339 1.100850 7 C 3.139747 4.192090 2.480401 3.289410 1.337890 8 H 3.057219 4.035607 2.791271 3.677061 2.153699 9 C 1.484357 2.167925 2.497157 3.489094 3.042848 10 C 4.573320 5.642592 3.832313 4.524836 2.447046 11 O 2.408578 3.063367 3.214882 4.222937 3.469576 12 O 2.459552 2.908813 3.449607 4.391274 3.896589 13 O 5.296363 6.356014 4.400383 4.948380 2.932324 14 O 5.329975 6.372939 4.797854 5.554869 3.575384 15 C 6.739505 7.797327 6.151773 6.859608 4.832523 16 H 7.240412 8.261880 6.781840 7.527945 5.571693 17 H 6.989745 8.074715 6.447345 7.210748 5.084625 18 H 7.176707 8.220168 6.413656 6.975806 5.049883 19 C 2.796275 3.010402 3.627215 4.345317 4.226083 20 H 2.734407 3.149133 3.160981 3.810411 3.590661 21 H 3.862560 4.070401 4.672183 5.412911 5.113870 22 H 2.806571 2.602831 3.781851 4.308452 4.701578 6 7 8 9 10 6 H 0.000000 7 C 2.125374 0.000000 8 H 3.128137 1.100313 0.000000 9 C 3.945189 3.159101 2.797210 0.000000 10 C 2.674797 1.480448 2.195188 4.455574 0.000000 11 O 4.484424 3.106476 2.374557 1.206809 4.288323 12 O 4.577317 4.100008 3.899084 1.383461 5.194201 13 O 2.673560 2.434210 3.337667 5.306029 1.211185 14 O 3.999391 2.321875 2.422297 4.953536 1.375312 15 C 5.042858 3.681382 3.874737 6.324011 2.406289 16 H 5.927061 4.314618 4.243501 6.702169 3.254908 17 H 5.176807 4.038873 4.344068 6.474612 2.704302 18 H 5.107082 4.039692 4.389546 6.964216 2.689913 19 C 4.633903 4.808382 4.875363 2.444728 5.873009 20 H 3.789453 4.353234 4.660550 2.734425 5.322014 21 H 5.450570 5.587239 5.647905 3.278018 6.503076 22 H 5.146183 5.400851 5.400526 2.792721 6.604481 11 12 13 14 15 11 O 0.000000 12 O 2.189123 0.000000 13 O 5.313798 5.885841 0.000000 14 O 4.447318 5.733198 2.264284 0.000000 15 C 5.804130 6.981756 2.681913 1.453257 0.000000 16 H 6.005027 7.394969 3.729871 1.998746 1.095489 17 H 6.043254 6.927027 2.699484 2.090959 1.094549 18 H 6.532001 7.697809 2.658549 2.093575 1.094359 19 C 3.511843 1.445893 6.342479 6.654552 7.864910 20 H 3.845679 2.096833 5.629390 6.274164 7.435732 21 H 4.177914 1.991479 6.912359 7.220080 8.330736 22 H 3.899429 2.090376 7.117711 7.397211 8.680676 16 17 18 19 20 16 H 0.000000 17 H 1.815368 0.000000 18 H 1.816724 1.801744 0.000000 19 C 8.417293 7.731222 8.482046 0.000000 20 H 8.104997 7.275530 7.953134 1.093311 0.000000 21 H 8.862544 8.073341 9.015548 1.099308 1.804801 22 H 9.211026 8.635169 9.257199 1.093087 1.812880 21 22 21 H 0.000000 22 H 1.805266 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 2.217387 0.725039 -0.874558 2 1 0 3.184843 0.949965 -1.334141 3 6 0 1.261130 1.650126 -0.756420 4 1 0 1.435688 2.674356 -1.116062 5 6 0 -0.061509 1.453840 -0.150273 6 1 0 -0.363379 2.235310 0.563905 7 6 0 -0.879171 0.436252 -0.443351 8 1 0 -0.623409 -0.371966 -1.144820 9 6 0 2.070706 -0.694094 -0.464851 10 6 0 -2.213352 0.339770 0.190982 11 8 0 1.436673 -1.547812 -1.035426 12 8 0 2.749292 -1.119274 0.663293 13 8 0 -2.710545 1.046785 1.039449 14 8 0 -2.881239 -0.735684 -0.346426 15 6 0 -4.213991 -0.997114 0.170664 16 1 0 -4.528008 -1.866195 -0.417713 17 1 0 -4.152923 -1.226287 1.239209 18 1 0 -4.855137 -0.127655 -0.004248 19 6 0 3.502163 -0.163628 1.444660 20 1 0 2.855368 0.650183 1.783328 21 1 0 3.838383 -0.774473 2.294545 22 1 0 4.354949 0.203501 0.867760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7099326 0.4263480 0.3982098 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.190255021231 1.370125967755 -1.652674673175 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 H2 Shell 2 S 6 bf 5 - 5 6.018481100497 1.795173484560 -2.521161939921 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 C3 Shell 3 SP 6 bf 6 - 9 2.383190260453 3.118286257643 -1.429426570351 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 H4 Shell 4 S 6 bf 10 - 10 2.713056235017 5.053799632347 -2.109052256375 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 C5 Shell 5 SP 6 bf 11 - 14 -0.116235516742 2.747358913885 -0.283974414909 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 H6 Shell 6 S 6 bf 15 - 15 -0.686687668318 4.224123564925 1.065626607490 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 C7 Shell 7 SP 6 bf 16 - 19 -1.661392562835 0.824396643970 -0.837812587508 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 H8 Shell 8 S 6 bf 20 - 20 -1.178072344188 -0.702913056732 -2.163396404230 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 3.913067361401 -1.311648070929 -0.878440204942 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 -4.182628486458 0.642071824976 0.360903147341 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 2.714918077105 -2.924940470818 -1.956671262210 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 5.195409362920 -2.115120522250 1.253441691375 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 -5.122188350231 1.978136264072 1.964273558731 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 -5.444753005695 -1.390241403640 -0.654650778151 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 -7.963288935715 -1.884272575660 0.322508061027 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -8.556695017223 -3.526597099462 -0.789363225075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -7.847886916546 -2.317347491534 2.341765266604 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -9.174879157840 -0.241233081358 -0.008026864441 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 6.618129550507 -0.309212762094 2.730012442227 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 5.395862654314 1.228667543576 3.370001956991 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 7.253492171347 -1.463541945761 4.336060717954 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 8.229660119102 0.384560313240 1.639829264795 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 405.5322479036 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: "H:\Year 3\Computational Lab\Extension\PM6 optimisation of ring opening product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216286605092 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9945 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=2.06D-01 Max=3.05D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.72D-02 Max=3.21D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=8.82D-03 Max=5.84D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.56D-03 Max=1.04D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.96D-04 Max=1.65D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=5.81D-05 Max=3.11D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.13D-05 Max=7.49D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.68D-06 Max=1.25D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.64D-07 Max=1.66D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.27D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=4.44D-09 Max=4.34D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.02 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 -- -1.18578 -1.18015 -1.13545 -1.12258 -1.07870 Alpha occ. eigenvalues -- -1.01533 -0.95226 -0.94938 -0.88341 -0.81862 Alpha occ. eigenvalues -- -0.75350 -0.70328 -0.68781 -0.64304 -0.63068 Alpha occ. eigenvalues -- -0.61460 -0.61299 -0.60278 -0.58706 -0.55427 Alpha occ. eigenvalues -- -0.53989 -0.53079 -0.52905 -0.51402 -0.49851 Alpha occ. eigenvalues -- -0.49347 -0.47469 -0.44572 -0.41865 -0.41703 Alpha occ. eigenvalues -- -0.40959 -0.40311 -0.39454 Alpha virt. eigenvalues -- -0.03735 0.00313 0.02221 0.03953 0.04583 Alpha virt. eigenvalues -- 0.04952 0.08623 0.10392 0.12557 0.13387 Alpha virt. eigenvalues -- 0.13755 0.15868 0.16382 0.16655 0.17048 Alpha virt. eigenvalues -- 0.17564 0.17781 0.18177 0.18306 0.18925 Alpha virt. eigenvalues -- 0.19276 0.19499 0.19574 0.20811 0.21166 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18578 -1.18015 -1.13545 -1.12258 -1.07870 1 1 C 1S 0.12382 -0.00453 0.13091 -0.01506 0.35649 2 1PX -0.03231 -0.00092 0.01369 0.00981 -0.12830 3 1PY -0.09067 0.00255 -0.03428 -0.00713 0.08738 4 1PZ 0.01121 0.00013 0.05270 -0.00058 0.02205 5 2 H 1S 0.03604 -0.00201 0.05423 -0.00352 0.11309 6 3 C 1S 0.05175 0.00294 0.06485 -0.03492 0.48931 7 1PX 0.00527 -0.00835 0.02074 0.01046 -0.02818 8 1PY -0.03830 -0.00057 -0.02589 0.00427 -0.09437 9 1PZ 0.00137 0.00292 0.01209 -0.00528 0.03099 10 4 H 1S 0.00972 0.00093 0.01910 -0.01238 0.17253 11 5 C 1S 0.03835 0.05694 0.03162 -0.06378 0.47341 12 1PX 0.00943 -0.03995 0.01455 0.00768 0.04475 13 1PY -0.01504 -0.01868 -0.00410 0.00433 -0.07141 14 1PZ -0.00809 0.00781 -0.00375 -0.00188 -0.06735 15 6 H 1S 0.00964 0.03146 0.01042 -0.03040 0.16165 16 7 C 1S 0.03562 0.12127 0.01148 -0.00366 0.36219 17 1PX 0.01356 -0.07800 0.00867 -0.04008 0.08702 18 1PY 0.00146 0.01961 0.00800 -0.05530 0.09419 19 1PZ -0.00015 0.05615 0.00275 -0.02199 0.02344 20 8 H 1S 0.02563 0.02692 0.00053 0.02024 0.13267 21 9 C 1S 0.49347 -0.01551 0.18551 0.00412 0.03772 22 1PX -0.15175 0.00327 0.18701 0.00654 -0.01803 23 1PY -0.22534 0.00728 0.06746 -0.00630 0.16256 24 1PZ -0.12565 0.00343 0.24216 0.00891 -0.04095 25 10 C 1S 0.01878 0.50445 -0.00045 0.06423 0.08535 26 1PX 0.00293 -0.15748 0.00461 -0.08010 0.11709 27 1PY 0.00237 0.11771 0.00878 -0.29738 -0.03032 28 1PZ 0.00107 0.17987 0.00493 -0.20293 -0.08915 29 11 O 1S 0.68661 -0.02056 -0.21413 -0.00051 -0.10919 30 1PX 0.18137 -0.00627 0.00083 0.00084 -0.03192 31 1PY 0.24272 -0.00709 -0.03481 -0.00132 0.01865 32 1PZ 0.16592 -0.00515 0.01541 0.00183 -0.02808 33 12 O 1S 0.13484 -0.00599 0.75377 0.03061 -0.16412 34 1PX -0.08308 0.00251 0.01836 0.00051 0.00252 35 1PY 0.01340 -0.00084 0.21678 0.00658 0.00165 36 1PZ -0.12259 0.00416 -0.04731 -0.00214 0.01304 37 13 O 1S 0.01335 0.63846 0.00847 -0.34353 -0.13333 38 1PX 0.00460 0.12591 0.00300 -0.08619 0.01723 39 1PY -0.00485 -0.20443 -0.00007 0.01302 0.02076 40 1PZ -0.00629 -0.23633 -0.00165 0.05685 0.00721 41 14 O 1S 0.00704 0.26617 -0.02077 0.75898 0.03227 42 1PX 0.00277 -0.00551 0.00150 -0.05493 0.05408 43 1PY 0.00426 0.12609 -0.00298 0.10378 0.02584 44 1PZ 0.00227 0.10833 -0.00333 0.11823 -0.00784 45 15 C 1S 0.00104 0.10385 -0.00665 0.24586 -0.03775 46 1PX 0.00128 0.06795 -0.00436 0.15929 -0.00332 47 1PY 0.00096 0.04262 -0.00128 0.04466 -0.00124 48 1PZ 0.00013 -0.00203 0.00134 -0.05048 0.00092 49 16 H 1S 0.00004 0.02470 -0.00225 0.08485 -0.01535 50 17 H 1S 0.00064 0.04808 -0.00241 0.08857 -0.01598 51 18 H 1S 0.00063 0.04915 -0.00241 0.08857 -0.01616 52 19 C 1S -0.01242 -0.00014 0.30719 0.01034 -0.01784 53 1PX -0.01215 0.00056 -0.10722 -0.00375 0.01244 54 1PY 0.00320 0.00013 -0.09914 -0.00447 0.03042 55 1PZ -0.01826 0.00090 -0.12422 -0.00441 0.01274 56 20 H 1S 0.00059 -0.00010 0.11994 0.00324 0.00625 57 21 H 1S -0.01133 0.00020 0.10227 0.00361 -0.00918 58 22 H 1S -0.00090 -0.00022 0.11837 0.00372 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -1.01533 -0.95226 -0.94938 -0.88341 -0.81862 1 1 C 1S -0.39906 -0.23895 0.13740 -0.20166 0.08986 2 1PX 0.05024 -0.02834 0.01489 -0.11761 -0.04422 3 1PY -0.04976 0.05767 0.01993 0.24039 0.27053 4 1PZ -0.00950 -0.00805 -0.01377 -0.01879 -0.07419 5 2 H 1S -0.15948 -0.10801 0.07606 -0.11369 0.06609 6 3 C 1S -0.28165 0.02879 0.00416 0.33709 0.18999 7 1PX -0.16066 -0.14811 0.10921 -0.09453 0.20949 8 1PY 0.06837 0.05809 -0.02910 0.12389 0.02717 9 1PZ 0.03009 0.04134 -0.03262 0.02122 -0.10145 10 4 H 1S -0.11117 0.02101 0.00192 0.19963 0.13594 11 5 C 1S 0.20183 0.26218 -0.19138 0.13110 -0.26833 12 1PX -0.18953 -0.01115 0.02088 0.19747 0.02803 13 1PY -0.10129 -0.00241 0.01102 0.14892 -0.00883 14 1PZ 0.01280 -0.01100 0.00585 -0.03109 -0.03068 15 6 H 1S 0.08273 0.11271 -0.08119 0.07480 -0.13832 16 7 C 1S 0.43800 0.06305 -0.06461 -0.25735 0.06994 17 1PX -0.06261 0.13779 -0.09456 0.07295 -0.21610 18 1PY 0.03727 0.11126 -0.08345 0.03076 -0.14571 19 1PZ 0.05297 0.00352 -0.00777 -0.03033 0.00500 20 8 H 1S 0.15232 0.00263 -0.00299 -0.10407 0.05796 21 9 C 1S -0.11364 -0.20035 -0.06907 -0.25341 -0.24548 22 1PX -0.01234 -0.09241 -0.08431 -0.05573 -0.04821 23 1PY -0.15807 -0.10698 0.08256 -0.20448 -0.09810 24 1PZ 0.04919 -0.06278 -0.16270 0.05057 -0.01732 25 10 C 1S 0.23936 -0.16931 0.11018 -0.10649 0.26181 26 1PX 0.19581 0.00941 -0.01700 -0.15873 0.10095 27 1PY -0.05218 0.09633 -0.06846 -0.04743 -0.03295 28 1PZ -0.15083 0.07302 -0.04630 0.04157 -0.07818 29 11 O 1S 0.08481 0.20609 0.14466 0.18565 0.19682 30 1PX -0.00635 -0.03228 -0.02495 -0.03702 -0.06978 31 1PY -0.03712 -0.02863 0.03419 -0.10005 -0.09710 32 1PZ 0.01637 -0.02280 -0.05380 0.00098 -0.05102 33 12 O 1S 0.14329 -0.00898 -0.22463 0.22529 0.20675 34 1PX 0.00817 0.14005 0.18998 0.02243 0.07337 35 1PY -0.01790 0.03326 0.10425 -0.08532 -0.08298 36 1PZ 0.02115 0.20395 0.23813 0.08427 0.14137 37 13 O 1S -0.19065 0.04563 -0.02362 0.10855 -0.19427 38 1PX 0.05441 -0.01103 0.00454 -0.05102 0.05365 39 1PY 0.00793 0.03444 -0.02498 -0.00153 -0.07416 40 1PZ -0.02366 0.03341 -0.02235 0.02436 -0.08794 41 14 O 1S -0.02498 -0.06961 0.05351 0.19237 -0.26827 42 1PX 0.20415 -0.25809 0.17940 0.06930 0.08939 43 1PY 0.10026 -0.14930 0.10406 0.03089 0.12438 44 1PZ -0.02788 0.01597 -0.01085 -0.01465 0.05807 45 15 C 1S -0.23161 0.41100 -0.29211 -0.31180 0.23577 46 1PX -0.03208 -0.00583 0.00654 0.08547 -0.15520 47 1PY 0.00086 -0.02365 0.01738 0.02669 -0.00436 48 1PZ 0.01879 -0.01717 0.01135 -0.02532 0.08292 49 16 H 1S -0.10219 0.19821 -0.14136 -0.15953 0.11314 50 17 H 1S -0.09423 0.17674 -0.12609 -0.15458 0.14948 51 18 H 1S -0.09441 0.17666 -0.12602 -0.15417 0.14999 52 19 C 1S 0.01298 0.34870 0.52856 -0.08950 -0.10573 53 1PX -0.01163 0.01162 0.03915 -0.03344 -0.04497 54 1PY -0.03631 -0.02896 0.02274 -0.08456 -0.11456 55 1PZ -0.00367 0.03163 0.04599 -0.00717 -0.02571 56 20 H 1S -0.00892 0.14556 0.24266 -0.06549 -0.08622 57 21 H 1S 0.01176 0.17636 0.25259 -0.02501 -0.03308 58 22 H 1S -0.00724 0.14531 0.24710 -0.07186 -0.08256 11 12 13 14 15 O O O O O Eigenvalues -- -0.75350 -0.70328 -0.68781 -0.64304 -0.63068 1 1 C 1S 0.19595 0.14331 0.09139 0.07383 -0.10960 2 1PX 0.04281 0.15304 0.26951 0.29186 0.09361 3 1PY 0.04585 -0.18107 0.20108 0.06318 -0.18818 4 1PZ -0.08548 -0.03528 -0.10950 -0.13581 -0.06116 5 2 H 1S 0.13646 0.13466 0.24516 0.25063 -0.00942 6 3 C 1S -0.13658 -0.15938 -0.01467 -0.07724 0.09496 7 1PX 0.15336 -0.07697 0.19286 -0.02853 -0.15882 8 1PY -0.16614 -0.03004 0.19214 0.05376 0.32086 9 1PZ -0.07786 0.07790 -0.07640 -0.03994 -0.05654 10 4 H 1S -0.12716 -0.11381 0.14123 -0.00030 0.24454 11 5 C 1S -0.08470 0.22708 0.01738 0.09635 -0.05841 12 1PX -0.16112 -0.06472 -0.20979 -0.06201 0.10561 13 1PY -0.22958 0.18700 0.12951 -0.07677 0.19146 14 1PZ -0.04816 0.18011 0.16075 -0.07555 -0.05473 15 6 H 1S -0.12319 0.26364 0.16581 -0.01008 0.02271 16 7 C 1S 0.22855 -0.23093 -0.01413 0.06997 0.04455 17 1PX 0.13412 -0.03000 -0.17972 0.22118 -0.18502 18 1PY -0.00951 0.20436 0.15242 0.01501 -0.16301 19 1PZ -0.06307 0.16262 0.17768 -0.15141 -0.10214 20 8 H 1S 0.15164 -0.25168 -0.16809 0.10637 0.10874 21 9 C 1S -0.16474 -0.02518 -0.06918 -0.08913 0.11854 22 1PX -0.05185 0.02128 0.17501 0.22204 0.08497 23 1PY 0.08571 0.18551 -0.18115 -0.10633 0.03610 24 1PZ -0.12395 -0.22507 0.06015 -0.01892 -0.23705 25 10 C 1S -0.21063 0.08807 0.03840 -0.12860 -0.01037 26 1PX 0.08543 -0.08922 0.20464 -0.23953 0.14063 27 1PY 0.08637 -0.01447 0.16028 -0.17748 0.01481 28 1PZ 0.03181 0.02392 0.00201 -0.05209 -0.12823 29 11 O 1S 0.15877 0.09545 0.07081 0.11269 -0.14887 30 1PX -0.10661 -0.00926 0.11064 0.07832 0.18808 31 1PY -0.02864 0.04130 -0.17827 -0.19716 0.19606 32 1PZ -0.12995 -0.18792 0.01308 -0.09788 -0.09159 33 12 O 1S 0.17565 0.08887 -0.03996 -0.00570 -0.00077 34 1PX 0.16102 0.24482 -0.04461 0.09848 0.28313 35 1PY -0.03797 0.03701 -0.06883 -0.07043 0.00775 36 1PZ 0.23191 0.22296 -0.22317 -0.22858 0.01061 37 13 O 1S 0.22118 -0.18841 -0.06932 0.16435 0.19268 38 1PX -0.00758 0.02947 0.17886 -0.28933 -0.00571 39 1PY 0.13344 -0.09565 0.08177 -0.00350 0.18996 40 1PZ 0.11763 -0.10348 -0.04308 0.12409 0.10449 41 14 O 1S 0.20556 -0.06847 0.12081 -0.08727 0.08300 42 1PX -0.13626 0.01130 -0.13902 0.14667 0.14394 43 1PY -0.22988 0.12629 -0.19551 0.24639 -0.07313 44 1PZ -0.11524 0.09096 -0.10190 0.09591 -0.20185 45 15 C 1S -0.09540 -0.00193 -0.03277 0.02088 0.04806 46 1PX 0.13259 -0.01431 0.10536 -0.12059 -0.13469 47 1PY -0.04811 0.05420 -0.07508 0.13894 -0.11014 48 1PZ -0.11262 0.04954 -0.12763 0.16334 -0.06012 49 16 H 1S -0.01149 -0.04102 0.04265 -0.09299 0.12895 50 17 H 1S -0.09843 0.01961 -0.08019 0.09050 -0.00098 51 18 H 1S -0.10163 0.02401 -0.07921 0.11104 0.02760 52 19 C 1S -0.12848 -0.11732 0.04828 0.01388 -0.02247 53 1PX -0.07680 -0.07944 0.11854 0.17925 0.10133 54 1PY -0.18322 -0.21262 0.14010 0.08178 -0.18033 55 1PZ -0.06564 -0.11457 0.00693 -0.09027 -0.12448 56 20 H 1S -0.12720 -0.14664 0.04774 -0.04048 -0.16692 57 21 H 1S -0.04610 -0.05506 0.00299 -0.03083 0.01063 58 22 H 1S -0.11032 -0.09967 0.11544 0.15309 0.04218 16 17 18 19 20 O O O O O Eigenvalues -- -0.61460 -0.61299 -0.60278 -0.58706 -0.55427 1 1 C 1S 0.03287 -0.02876 0.07447 -0.04488 0.08832 2 1PX 0.06156 -0.02017 0.01169 0.29182 0.20128 3 1PY -0.01263 0.00089 0.10812 -0.07633 -0.14610 4 1PZ 0.10022 -0.06100 -0.10492 -0.13162 -0.05021 5 2 H 1S 0.02291 -0.00797 0.08337 0.17265 0.16675 6 3 C 1S -0.03602 0.02987 -0.06669 -0.00346 -0.02594 7 1PX 0.01351 -0.02350 0.13315 -0.04418 -0.28240 8 1PY 0.01551 0.00233 -0.05136 0.40291 -0.07450 9 1PZ 0.11095 -0.03862 -0.04784 -0.15385 0.13789 10 4 H 1S -0.02982 0.02218 -0.04166 0.29341 -0.12945 11 5 C 1S 0.04203 -0.01781 0.06056 -0.03276 0.04828 12 1PX 0.04205 0.03685 -0.15060 -0.09347 0.28972 13 1PY 0.13557 -0.09824 0.04543 0.02024 0.07570 14 1PZ 0.16776 -0.03047 0.13695 -0.09744 -0.09749 15 6 H 1S 0.14948 -0.07555 0.13768 -0.02920 -0.03511 16 7 C 1S -0.02989 0.01846 -0.02927 0.09244 -0.03444 17 1PX -0.08120 0.09793 -0.00900 0.07212 0.01572 18 1PY -0.12376 -0.04798 0.08344 -0.02068 -0.18891 19 1PZ 0.07932 0.06804 0.07935 -0.12446 -0.14486 20 8 H 1S 0.01158 0.00951 -0.08246 0.11423 0.13553 21 9 C 1S -0.04603 0.02732 0.02875 0.04942 -0.03765 22 1PX -0.01670 0.04848 -0.16052 -0.06639 0.13733 23 1PY 0.11168 -0.08067 -0.13467 0.03352 0.04871 24 1PZ 0.13318 -0.11128 -0.03555 -0.00967 -0.01513 25 10 C 1S -0.03817 0.02382 -0.06267 -0.02460 0.05850 26 1PX 0.17830 0.09969 0.00704 -0.07073 -0.03915 27 1PY -0.21119 -0.17440 -0.09746 -0.00304 0.03501 28 1PZ 0.06198 0.31540 -0.06987 0.06580 0.05607 29 11 O 1S 0.19501 -0.12228 -0.24464 -0.05232 0.11826 30 1PX -0.20380 0.15804 0.12669 -0.01699 -0.01598 31 1PY -0.14704 0.08439 0.19836 0.11810 -0.19334 32 1PZ -0.05114 0.00848 0.21249 0.03078 -0.17009 33 12 O 1S -0.06336 0.04099 0.11484 -0.04027 0.09047 34 1PX -0.13256 0.14794 -0.17505 -0.17424 -0.15094 35 1PY 0.22148 -0.15776 -0.33503 0.17510 -0.26799 36 1PZ 0.03025 -0.06153 0.18790 0.20524 -0.02969 37 13 O 1S 0.21463 -0.11136 0.16733 -0.06591 -0.10377 38 1PX 0.02499 0.16782 -0.10658 -0.03548 0.08994 39 1PY 0.04503 -0.29103 0.11762 -0.10498 -0.13045 40 1PZ 0.33069 0.15110 0.16659 -0.03292 -0.14640 41 14 O 1S 0.07109 -0.03705 0.03526 -0.07544 0.01391 42 1PX 0.35338 0.04710 0.19592 -0.16348 0.04137 43 1PY -0.17825 -0.27518 0.06293 0.00264 -0.08304 44 1PZ 0.06976 0.39292 -0.03231 0.16983 -0.10455 45 15 C 1S 0.05224 -0.02759 0.03225 -0.03105 0.00009 46 1PX -0.09246 0.24437 -0.13775 0.16899 -0.05171 47 1PY -0.22159 -0.17875 -0.00007 0.08369 -0.19773 48 1PZ 0.19386 0.23884 0.09619 0.06014 -0.16044 49 16 H 1S 0.09375 -0.05249 0.00981 -0.11766 0.18345 50 17 H 1S 0.18015 0.17049 0.07531 0.01585 -0.08040 51 18 H 1S -0.07062 -0.22775 0.06169 -0.04618 -0.06891 52 19 C 1S -0.02397 0.01391 0.02903 -0.01400 0.00061 53 1PX -0.21051 0.19703 -0.00509 -0.37290 -0.00249 54 1PY 0.14074 -0.10478 -0.13113 0.03911 0.00918 55 1PZ -0.06355 -0.00162 0.39232 0.11848 0.36071 56 20 H 1S 0.12780 -0.12238 0.03763 0.18337 0.09216 57 21 H 1S -0.14006 0.08550 0.26858 -0.03820 0.19642 58 22 H 1S -0.06838 0.08734 -0.15045 -0.23788 -0.12623 21 22 23 24 25 O O O O O Eigenvalues -- -0.53989 -0.53079 -0.52905 -0.51402 -0.49851 1 1 C 1S -0.04926 -0.01854 0.01375 0.01199 0.00797 2 1PX -0.10488 -0.07977 -0.13584 0.04012 0.03282 3 1PY 0.03900 -0.00115 -0.09186 0.22107 -0.12841 4 1PZ -0.07777 0.04915 0.09084 -0.03457 -0.14093 5 2 H 1S -0.06704 -0.07948 -0.12475 0.08224 0.05957 6 3 C 1S 0.05049 0.03835 0.03677 -0.04251 0.00894 7 1PX -0.02488 0.01906 -0.00168 0.02859 -0.18788 8 1PY -0.08910 -0.04496 -0.04790 -0.19590 0.00728 9 1PZ -0.11319 0.06336 0.03665 0.16551 -0.08403 10 4 H 1S -0.01284 -0.02337 -0.02153 -0.20570 0.00894 11 5 C 1S 0.00151 -0.02366 -0.04395 0.04420 -0.00602 12 1PX -0.06248 0.08236 0.02054 0.13443 0.06897 13 1PY -0.23233 -0.01724 0.10891 0.17612 -0.04071 14 1PZ -0.21064 0.10072 0.00000 0.17830 -0.16396 15 6 H 1S -0.20969 0.00977 0.03110 0.18047 -0.11956 16 7 C 1S -0.05616 0.03988 0.04330 0.02876 -0.05718 17 1PX 0.07418 -0.04451 -0.20570 -0.02992 -0.05871 18 1PY 0.29924 -0.13078 -0.01611 -0.27406 0.11231 19 1PZ 0.08710 0.13185 -0.04271 -0.13921 0.06211 20 8 H 1S -0.21988 0.00585 0.00815 0.20309 -0.11157 21 9 C 1S -0.01263 0.00080 0.02177 -0.09363 -0.07345 22 1PX 0.19277 0.18612 0.17069 -0.04537 -0.15128 23 1PY -0.11159 -0.04132 0.07208 -0.21997 0.09431 24 1PZ -0.16409 -0.12798 -0.05316 -0.15255 -0.10466 25 10 C 1S 0.01372 -0.00241 -0.00304 0.00616 0.00507 26 1PX -0.05999 0.20660 0.06917 -0.06117 0.12196 27 1PY 0.02659 -0.15416 0.15308 0.03932 0.05108 28 1PZ -0.03492 0.15251 -0.22965 -0.05218 0.01223 29 11 O 1S -0.04242 0.00689 0.09728 -0.18434 -0.01844 30 1PX 0.39269 0.27096 0.08842 0.27582 -0.21120 31 1PY -0.05202 -0.08160 -0.15244 0.18637 0.22766 32 1PZ -0.18060 -0.20772 -0.24175 0.08396 -0.13729 33 12 O 1S -0.03239 0.00101 0.02198 0.04890 0.22389 34 1PX 0.06376 0.05406 -0.00725 0.10306 -0.11624 35 1PY 0.11329 -0.01268 -0.08010 -0.06218 -0.37175 36 1PZ -0.00038 -0.04203 -0.08537 0.08932 0.06896 37 13 O 1S -0.01993 0.06285 0.09115 -0.01197 0.00330 38 1PX -0.01134 0.16055 -0.11035 -0.08993 0.18303 39 1PY 0.02127 -0.12801 0.38073 0.03374 0.08874 40 1PZ -0.09718 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orbital populations: 1 1 1 C 1S 1.12908 2 1PX 1.10142 3 1PY 1.02723 4 1PZ 1.09443 5 2 H 1S 0.80832 6 3 C 1S 1.10852 7 1PX 0.95313 8 1PY 1.05117 9 1PZ 0.93342 10 4 H 1S 0.83959 11 5 C 1S 1.11421 12 1PX 0.96412 13 1PY 1.01403 14 1PZ 0.99013 15 6 H 1S 0.82576 16 7 C 1S 1.13052 17 1PX 0.99725 18 1PY 1.06829 19 1PZ 1.08118 20 8 H 1S 0.78111 21 9 C 1S 1.08487 22 1PX 0.70421 23 1PY 0.83377 24 1PZ 0.73261 25 10 C 1S 1.08775 26 1PX 0.82355 27 1PY 0.72597 28 1PZ 0.73748 29 11 O 1S 1.85282 30 1PX 1.46190 31 1PY 1.55035 32 1PZ 1.58734 33 12 O 1S 1.84726 34 1PX 1.63114 35 1PY 1.47687 36 1PZ 1.45680 37 13 O 1S 1.85280 38 1PX 1.70662 39 1PY 1.54420 40 1PZ 1.41389 41 14 O 1S 1.84940 42 1PX 1.36690 43 1PY 1.54459 44 1PZ 1.65339 45 15 C 1S 1.10504 46 1PX 0.82388 47 1PY 1.13155 48 1PZ 1.11741 49 16 H 1S 0.84068 50 17 H 1S 0.85093 51 18 H 1S 0.85175 52 19 C 1S 1.10270 53 1PX 1.03608 54 1PY 1.01845 55 1PZ 1.02822 56 20 H 1S 0.85893 57 21 H 1S 0.83265 58 22 H 1S 0.86232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.352162 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.808323 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.046246 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.839588 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.082493 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825760 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 4.277235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.781115 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.355465 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.374753 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.452417 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.412079 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 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 6.517505 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.414281 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177882 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840681 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850930 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851746 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.185447 0.000000 0.000000 0.000000 20 H 0.000000 0.858926 0.000000 0.000000 21 H 0.000000 0.000000 0.832648 0.000000 22 H 0.000000 0.000000 0.000000 0.862318 Mulliken charges: 1 1 C -0.352162 2 H 0.191677 3 C -0.046246 4 H 0.160412 5 C -0.082493 6 H 0.174240 7 C -0.277235 8 H 0.218885 9 C 0.644535 10 C 0.625247 11 O -0.452417 12 O -0.412079 13 O -0.517505 14 O -0.414281 15 C -0.177882 16 H 0.159319 17 H 0.149070 18 H 0.148254 19 C -0.185447 20 H 0.141074 21 H 0.167352 22 H 0.137682 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.160485 3 C 0.114166 5 C 0.091747 7 C -0.058350 9 C 0.644535 10 C 0.625247 11 O -0.452417 12 O -0.412079 13 O -0.517505 14 O -0.414281 15 C 0.278761 19 C 0.260661 APT charges: 1 1 C -0.613938 2 H 0.236078 3 C 0.034015 4 H 0.176965 5 C -0.074464 6 H 0.182778 7 C -0.599158 8 H 0.217502 9 C 1.457262 10 C 1.606982 11 O -0.781086 12 O -0.800314 13 O -0.842734 14 O -0.848461 15 C -0.102801 16 H 0.159670 17 H 0.141741 18 H 0.143923 19 C -0.141477 20 H 0.131500 21 H 0.175668 22 H 0.140385 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.377859 3 C 0.210980 5 C 0.108314 7 C -0.381656 9 C 1.457262 10 C 1.606982 11 O -0.781086 12 O -0.800314 13 O -0.842734 14 O -0.848461 15 C 0.342532 19 C 0.306075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3040 Y= 3.3899 Z= 0.3521 Tot= 4.1139 N-N= 4.055322479036D+02 E-N=-7.267132130324D+02 KE=-3.922245156991D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185780 -0.970042 2 O -1.180152 -0.970643 3 O -1.135453 -0.938264 4 O -1.122579 -0.912415 5 O -1.078696 -1.049206 6 O -1.015332 -0.966735 7 O -0.952256 -0.894865 8 O -0.949380 -0.892467 9 O -0.883406 -0.832847 10 O -0.818623 -0.742411 11 O -0.753498 -0.661542 12 O -0.703278 -0.641920 13 O -0.687811 -0.606142 14 O -0.643038 -0.545162 15 O -0.630678 -0.533812 16 O -0.614597 -0.501446 17 O -0.612993 -0.503526 18 O -0.602778 -0.494130 19 O -0.587063 -0.527038 20 O -0.554268 -0.477567 21 O -0.539890 -0.475005 22 O -0.530786 -0.457061 23 O -0.529050 -0.450916 24 O -0.514017 -0.461665 25 O -0.498507 -0.423033 26 O -0.493470 -0.423309 27 O -0.474690 -0.389420 28 O -0.445720 -0.419672 29 O -0.418654 -0.268644 30 O -0.417026 -0.281660 31 O -0.409589 -0.273233 32 O -0.403105 -0.284888 33 O -0.394538 -0.340542 34 V -0.037351 -0.293438 35 V 0.003132 -0.255578 36 V 0.022209 -0.206728 37 V 0.039529 -0.176387 38 V 0.045834 -0.193352 39 V 0.049519 -0.213392 40 V 0.086228 -0.197798 41 V 0.103917 -0.182997 42 V 0.125566 -0.131821 43 V 0.133874 -0.157034 44 V 0.137549 -0.098898 45 V 0.158676 -0.158794 46 V 0.163824 -0.117933 47 V 0.166549 -0.173198 48 V 0.170483 -0.163159 49 V 0.175640 -0.241944 50 V 0.177813 -0.234497 51 V 0.181772 -0.235358 52 V 0.183063 -0.213594 53 V 0.189253 -0.247361 54 V 0.192757 -0.242419 55 V 0.194991 -0.227127 56 V 0.195741 -0.244983 57 V 0.208115 -0.267295 58 V 0.211664 -0.245385 Total kinetic energy from orbitals=-3.922245156991D+01 Exact polarizability: 115.129 10.850 82.989 1.624 13.912 56.940 Approx polarizability: 67.818 10.571 66.799 3.444 17.334 45.218 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 --- -0.4260 -0.3547 -0.0227 0.3310 0.6102 1.0093 Low frequencies --- 16.0532 16.8808 24.9114 Diagonal vibrational polarizability: 224.8146687 98.7677281 316.4164403 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 -- 16.0529 16.8783 24.9113 Red. masses -- 4.7502 1.0348 7.0047 Frc consts -- 0.0007 0.0002 0.0026 IR Inten -- 2.5328 0.1439 5.6377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.07 0.00 0.01 0.01 -0.01 -0.04 -0.09 2 1 -0.02 0.02 0.08 0.00 0.01 0.01 -0.04 -0.05 -0.15 3 6 -0.04 -0.01 0.04 0.00 0.01 0.01 -0.02 -0.05 -0.10 4 1 -0.05 -0.01 0.03 0.00 0.01 0.02 -0.07 -0.07 -0.17 5 6 -0.05 -0.01 0.02 0.00 0.00 0.01 0.01 -0.06 -0.02 6 1 -0.07 -0.01 0.01 0.00 0.00 0.01 0.05 -0.07 0.01 7 6 -0.04 -0.01 0.01 0.00 0.00 0.01 0.00 -0.06 0.01 8 1 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.04 -0.05 -0.02 9 6 0.00 0.01 0.09 0.00 0.00 -0.01 0.03 -0.02 0.01 10 6 -0.06 0.00 -0.03 0.00 0.00 0.00 0.03 -0.08 0.08 11 8 -0.13 0.03 0.21 0.00 0.01 -0.01 0.07 -0.08 0.06 12 8 0.18 -0.01 -0.02 0.00 -0.01 -0.01 0.02 0.09 0.05 13 8 -0.08 -0.01 -0.03 -0.01 0.01 -0.01 0.18 -0.25 0.31 14 8 -0.06 0.01 -0.06 0.01 -0.01 0.02 -0.13 0.15 -0.16 15 6 -0.08 0.02 -0.10 0.00 0.00 -0.01 -0.14 0.19 -0.16 16 1 -0.08 0.05 -0.14 0.22 -0.34 0.38 -0.10 0.10 -0.06 17 1 -0.11 -0.01 -0.11 -0.12 0.56 0.12 -0.20 0.34 -0.13 18 1 -0.06 0.04 -0.09 -0.12 -0.19 -0.54 -0.13 0.16 -0.33 19 6 0.35 -0.04 -0.15 0.01 -0.02 0.00 -0.03 0.18 0.00 20 1 0.46 0.02 -0.09 0.01 -0.02 0.00 -0.08 0.16 -0.05 21 1 0.43 -0.04 -0.18 0.01 -0.02 -0.01 -0.01 0.24 0.04 22 1 0.30 -0.11 -0.29 0.01 -0.01 0.00 -0.05 0.19 -0.01 4 5 6 A A A Frequencies -- 61.5455 93.9236 101.4386 Red. masses -- 5.9570 4.3815 2.4979 Frc consts -- 0.0133 0.0228 0.0151 IR Inten -- 4.3805 3.3484 0.1525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.05 -0.08 -0.12 -0.01 -0.06 -0.04 2 1 -0.02 0.11 -0.01 -0.11 -0.15 -0.27 -0.05 -0.08 -0.13 3 6 -0.05 -0.06 0.08 0.03 -0.01 0.03 0.02 -0.04 0.06 4 1 -0.11 -0.03 0.11 0.05 -0.02 0.02 0.00 -0.03 0.07 5 6 -0.04 -0.11 0.08 0.07 0.05 0.14 0.05 -0.05 0.14 6 1 -0.09 -0.07 0.02 0.09 0.11 0.08 0.20 -0.21 0.38 7 6 -0.02 -0.14 0.12 0.08 0.02 0.22 -0.07 0.13 -0.09 8 1 0.01 -0.20 0.21 0.11 -0.02 0.28 -0.17 0.29 -0.31 9 6 0.15 -0.02 -0.07 -0.06 -0.06 -0.04 0.01 -0.05 -0.01 10 6 -0.08 -0.01 0.03 0.03 0.03 0.11 -0.05 0.07 -0.05 11 8 0.28 -0.07 -0.14 -0.06 -0.10 0.02 0.03 -0.09 0.03 12 8 0.18 0.00 -0.07 -0.07 0.04 0.00 0.07 0.00 -0.02 13 8 -0.12 0.13 -0.11 -0.11 0.05 0.00 -0.04 0.02 0.00 14 8 -0.10 -0.04 0.11 0.16 -0.03 0.06 -0.03 0.07 -0.07 15 6 -0.19 0.17 -0.02 0.05 -0.03 -0.24 0.05 -0.08 0.05 16 1 -0.29 0.24 -0.08 0.14 0.03 -0.38 0.10 -0.13 0.10 17 1 -0.32 0.12 -0.03 -0.17 -0.13 -0.25 0.16 -0.05 0.05 18 1 -0.04 0.28 -0.04 0.11 0.00 -0.29 -0.07 -0.16 0.08 19 6 0.00 0.06 0.03 -0.04 0.11 -0.12 -0.03 0.08 -0.01 20 1 -0.16 -0.09 0.10 -0.02 0.14 -0.18 -0.18 -0.11 0.16 21 1 0.11 0.04 -0.03 -0.02 0.19 -0.07 0.21 0.06 -0.13 22 1 -0.07 0.28 0.07 -0.05 0.05 -0.18 -0.19 0.35 -0.07 7 8 9 A A A Frequencies -- 106.2603 146.8576 154.5799 Red. masses -- 1.5350 3.4948 2.3140 Frc consts -- 0.0102 0.0444 0.0326 IR Inten -- 0.5526 0.8752 3.4674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 -0.03 0.03 0.01 0.00 -0.01 2 1 0.01 -0.01 0.03 -0.01 -0.02 0.06 0.01 0.00 -0.01 3 6 0.00 0.01 -0.04 -0.03 -0.01 -0.09 0.01 0.00 0.03 4 1 0.02 0.00 -0.05 0.04 -0.05 -0.16 0.00 0.01 0.05 5 6 -0.01 0.04 -0.06 -0.07 0.14 -0.12 0.02 -0.04 0.04 6 1 -0.06 0.11 -0.16 -0.10 0.32 -0.33 0.04 -0.08 0.10 7 6 0.03 -0.02 0.03 -0.05 0.07 0.09 0.01 -0.01 -0.02 8 1 0.07 -0.08 0.11 0.01 -0.07 0.27 -0.01 0.03 -0.08 9 6 -0.02 0.00 0.01 0.05 -0.04 0.01 0.00 0.00 -0.02 10 6 0.02 -0.01 0.02 -0.07 0.10 0.06 0.02 -0.02 -0.01 11 8 -0.08 0.02 0.05 0.10 -0.07 -0.02 -0.12 0.03 0.07 12 8 0.08 -0.03 -0.06 0.12 -0.06 -0.04 0.17 -0.03 -0.13 13 8 0.02 -0.01 0.01 -0.10 0.02 0.10 0.02 0.00 -0.02 14 8 0.03 -0.01 0.01 -0.02 0.13 -0.06 0.01 -0.03 0.02 15 6 0.01 0.01 -0.02 0.05 -0.14 -0.02 -0.01 0.03 0.00 16 1 0.01 0.02 -0.04 0.21 -0.19 -0.02 -0.04 0.04 0.00 17 1 -0.02 0.00 -0.03 0.13 -0.15 -0.02 -0.03 0.03 0.00 18 1 0.03 0.02 -0.03 -0.12 -0.27 0.02 0.03 0.06 -0.01 19 6 -0.07 -0.01 0.05 0.00 -0.06 0.06 -0.12 0.05 0.05 20 1 -0.30 -0.35 0.43 0.00 0.04 -0.17 -0.16 0.20 -0.40 21 1 0.32 -0.15 -0.20 -0.26 0.00 0.20 -0.57 0.18 0.33 22 1 -0.32 0.48 0.00 0.17 -0.20 0.22 0.18 -0.17 0.34 10 11 12 A A A Frequencies -- 191.8854 222.7089 261.9211 Red. masses -- 3.0608 5.1414 4.1352 Frc consts -- 0.0664 0.1502 0.1671 IR Inten -- 4.8471 11.9839 13.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.05 -0.15 -0.05 0.15 0.03 0.00 0.12 2 1 0.02 0.01 -0.08 -0.08 -0.06 0.25 0.09 0.06 0.29 3 6 -0.03 -0.03 -0.17 -0.02 0.09 0.14 0.00 -0.03 0.08 4 1 -0.13 -0.07 -0.33 0.21 0.10 0.27 0.02 0.01 0.20 5 6 0.03 -0.03 -0.01 -0.13 0.21 -0.09 -0.05 -0.11 -0.08 6 1 0.25 -0.17 0.23 -0.22 0.21 -0.13 -0.12 -0.13 -0.07 7 6 -0.12 0.12 -0.11 -0.05 0.17 -0.17 -0.05 -0.10 -0.09 8 1 -0.27 0.27 -0.34 0.02 0.23 -0.21 -0.13 -0.12 -0.08 9 6 0.04 0.04 0.02 -0.08 -0.09 0.03 -0.01 -0.02 0.01 10 6 -0.03 0.03 0.06 0.04 -0.02 -0.05 -0.01 0.06 0.05 11 8 0.03 0.05 0.01 0.09 -0.18 -0.02 -0.03 0.02 -0.04 12 8 0.02 -0.01 0.02 0.04 -0.05 -0.01 -0.01 -0.02 0.01 13 8 -0.04 0.00 0.08 0.07 -0.08 0.03 0.21 0.20 0.06 14 8 0.07 -0.08 0.16 0.10 -0.13 0.10 -0.03 0.07 0.10 15 6 -0.05 0.00 -0.12 0.00 0.12 -0.02 -0.04 -0.18 -0.14 16 1 -0.01 0.07 -0.25 -0.12 0.19 -0.05 0.21 -0.18 -0.29 17 1 -0.27 -0.08 -0.13 -0.14 0.11 -0.01 -0.19 -0.30 -0.16 18 1 0.05 0.06 -0.19 0.18 0.25 -0.07 -0.17 -0.29 -0.17 19 6 0.03 -0.09 0.09 -0.01 0.06 -0.09 -0.03 0.08 -0.08 20 1 0.06 -0.09 0.14 -0.04 0.06 -0.15 -0.07 0.07 -0.13 21 1 -0.01 -0.17 0.06 0.02 0.15 -0.03 0.03 0.18 -0.04 22 1 0.06 -0.08 0.14 -0.02 0.04 -0.12 -0.07 0.09 -0.14 13 14 15 A A A Frequencies -- 288.8753 355.0340 415.8739 Red. masses -- 4.6411 3.5619 4.6464 Frc consts -- 0.2282 0.2645 0.4735 IR Inten -- 5.7610 1.7136 2.3335 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.04 0.13 0.10 0.00 -0.17 0.01 -0.03 -0.03 2 1 0.33 0.00 0.35 0.09 0.03 -0.15 -0.07 -0.15 -0.26 3 6 0.18 -0.08 0.00 0.16 0.04 0.16 0.06 0.03 -0.06 4 1 0.24 -0.07 0.06 0.33 0.16 0.55 0.06 -0.05 -0.31 5 6 0.09 -0.01 -0.12 0.03 0.03 -0.10 0.08 0.21 0.11 6 1 0.16 0.08 -0.19 -0.08 0.12 -0.24 0.15 0.25 0.06 7 6 -0.05 0.07 0.00 -0.02 0.03 -0.04 0.09 0.17 0.10 8 1 -0.11 0.00 0.03 -0.01 -0.05 0.06 0.27 0.22 0.09 9 6 0.07 -0.05 0.01 0.04 0.02 -0.14 0.03 -0.01 0.07 10 6 -0.06 0.02 0.02 -0.05 0.01 -0.02 0.00 -0.10 -0.08 11 8 -0.07 0.12 -0.08 -0.02 -0.09 0.10 0.01 0.07 -0.04 12 8 -0.01 -0.08 0.05 -0.04 0.14 -0.05 0.02 -0.09 0.05 13 8 -0.20 -0.11 0.05 -0.02 -0.03 0.03 0.15 0.00 -0.08 14 8 -0.02 -0.03 0.03 -0.07 -0.03 0.07 -0.19 -0.07 0.04 15 6 -0.04 0.03 0.03 -0.10 -0.07 -0.01 -0.23 -0.14 0.01 16 1 -0.08 0.04 0.04 -0.03 -0.06 -0.06 -0.12 -0.14 -0.05 17 1 -0.05 0.04 0.04 -0.16 -0.10 -0.01 -0.26 -0.18 0.00 18 1 0.01 0.06 0.03 -0.12 -0.08 -0.02 -0.27 -0.18 -0.01 19 6 -0.06 0.14 -0.13 0.03 -0.05 0.08 -0.01 0.01 -0.02 20 1 -0.14 0.11 -0.22 0.11 -0.04 0.20 -0.06 0.01 -0.09 21 1 0.08 0.33 -0.05 -0.06 -0.25 -0.01 0.04 0.12 0.03 22 1 -0.13 0.16 -0.24 0.09 -0.05 0.18 -0.05 0.01 -0.08 16 17 18 A A A Frequencies -- 477.4634 531.6150 559.1508 Red. masses -- 3.6850 5.4667 3.9439 Frc consts -- 0.4950 0.9103 0.7265 IR Inten -- 3.2951 25.5144 3.1388 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.17 0.07 0.18 -0.10 -0.13 -0.02 -0.11 2 1 0.26 0.06 0.62 -0.03 0.35 -0.21 -0.24 -0.35 -0.52 3 6 0.05 0.16 -0.15 -0.05 0.08 0.02 0.11 0.21 0.04 4 1 0.03 0.14 -0.16 -0.17 0.12 0.04 0.18 0.24 0.23 5 6 0.13 -0.04 -0.01 -0.05 0.01 0.01 0.08 -0.09 -0.11 6 1 0.31 -0.20 0.24 -0.11 0.00 -0.01 -0.03 -0.20 -0.01 7 6 0.07 -0.01 0.05 -0.02 -0.01 -0.02 0.07 -0.10 -0.09 8 1 -0.07 0.11 -0.14 0.01 -0.03 0.02 -0.09 -0.08 -0.16 9 6 -0.15 0.05 -0.02 0.21 0.11 -0.05 -0.12 0.04 0.18 10 6 0.05 -0.06 0.07 -0.01 0.01 -0.01 0.07 0.01 0.06 11 8 0.05 -0.17 0.07 0.12 -0.03 0.28 0.07 0.06 -0.05 12 8 -0.03 0.06 -0.10 -0.09 -0.23 0.02 0.06 -0.11 0.05 13 8 -0.05 0.00 -0.04 0.00 0.00 0.01 -0.11 -0.04 0.00 14 8 -0.06 0.03 0.00 0.01 0.00 0.00 -0.03 0.08 0.06 15 6 -0.06 -0.03 0.01 0.01 0.01 0.00 -0.03 -0.02 0.00 16 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.10 -0.02 -0.06 17 1 -0.05 -0.05 0.00 0.01 0.01 0.00 -0.07 -0.06 0.00 18 1 -0.10 -0.07 0.01 0.02 0.01 0.00 -0.09 -0.07 0.00 19 6 -0.03 -0.03 -0.05 -0.17 -0.10 -0.20 0.00 -0.01 0.00 20 1 0.00 -0.02 0.01 -0.26 -0.10 -0.34 -0.04 0.00 -0.09 21 1 -0.07 -0.10 -0.09 0.01 0.22 -0.05 0.06 0.13 0.07 22 1 0.00 -0.03 0.00 -0.25 -0.08 -0.33 -0.03 -0.01 -0.06 19 20 21 A A A Frequencies -- 625.0854 667.8847 735.6782 Red. masses -- 5.2216 5.0595 4.3031 Frc consts -- 1.2021 1.3297 1.3722 IR Inten -- 33.9481 30.0816 6.5964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.04 0.00 -0.07 -0.17 0.03 -0.02 2 1 -0.01 0.14 0.06 0.05 -0.22 -0.14 -0.01 0.23 0.38 3 6 -0.02 -0.01 0.02 0.10 0.05 0.00 -0.01 0.24 -0.12 4 1 0.19 0.04 0.26 0.17 0.11 0.23 0.18 0.33 0.31 5 6 -0.09 0.10 -0.08 0.04 -0.06 -0.07 0.07 -0.04 -0.04 6 1 0.03 -0.05 0.12 0.16 -0.01 -0.05 0.21 -0.25 0.27 7 6 -0.03 0.04 -0.03 -0.20 0.06 0.15 0.01 -0.03 0.08 8 1 -0.22 0.41 -0.51 -0.32 0.04 0.11 -0.05 -0.07 0.09 9 6 0.14 -0.07 -0.09 -0.15 0.08 0.12 0.19 -0.16 -0.16 10 6 0.18 -0.30 0.36 -0.19 -0.09 0.09 -0.10 0.08 -0.08 11 8 -0.06 0.02 -0.01 0.07 0.01 0.00 -0.12 -0.02 -0.04 12 8 0.00 -0.02 0.06 0.02 -0.02 -0.02 0.02 -0.08 0.13 13 8 -0.05 0.10 -0.11 0.11 0.16 0.06 0.03 0.01 0.05 14 8 -0.04 0.06 -0.09 0.03 -0.20 -0.19 0.01 -0.06 -0.02 15 6 0.01 0.00 0.00 0.06 0.01 -0.02 0.00 -0.01 0.00 16 1 0.00 -0.02 0.04 -0.38 0.02 0.23 -0.11 0.00 0.05 17 1 0.06 0.02 0.00 0.22 0.17 0.01 0.04 0.03 0.00 18 1 -0.02 -0.01 0.01 0.24 0.17 0.02 0.05 0.03 0.01 19 6 0.02 0.02 0.03 -0.01 -0.02 -0.02 0.07 0.04 0.08 20 1 0.00 0.01 0.01 -0.02 -0.01 -0.04 0.01 0.02 0.02 21 1 0.04 0.05 0.04 0.00 0.03 0.00 0.13 0.16 0.13 22 1 0.01 0.02 0.01 -0.02 -0.01 -0.03 0.02 0.05 0.03 22 23 24 A A A Frequencies -- 830.7307 894.0453 936.3821 Red. masses -- 1.7152 3.1481 2.3350 Frc consts -- 0.6974 1.4826 1.2063 IR Inten -- 29.0939 19.8932 44.0937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.13 0.14 0.16 -0.14 0.13 0.07 0.02 2 1 0.26 0.16 0.56 0.25 0.21 0.18 -0.06 -0.04 -0.40 3 6 -0.06 -0.10 -0.07 0.00 0.04 0.03 0.00 -0.02 0.03 4 1 0.23 0.10 0.64 -0.45 0.04 -0.21 -0.01 -0.03 -0.02 5 6 -0.03 0.03 0.01 -0.01 -0.03 0.09 -0.13 0.11 -0.11 6 1 0.13 -0.01 0.11 -0.29 0.22 -0.30 0.19 -0.33 0.50 7 6 0.01 0.01 0.04 -0.04 0.04 -0.06 0.04 -0.11 0.14 8 1 0.04 0.07 -0.03 0.06 -0.07 0.10 -0.20 0.30 -0.41 9 6 -0.07 0.06 0.05 -0.16 -0.01 -0.04 -0.06 0.00 -0.01 10 6 0.02 0.01 -0.04 0.02 -0.04 0.03 -0.04 0.04 -0.08 11 8 0.04 0.04 0.01 -0.06 -0.11 -0.07 -0.02 -0.05 -0.02 12 8 0.02 -0.02 0.01 0.04 -0.12 0.07 0.01 -0.03 0.01 13 8 0.01 -0.03 -0.02 0.00 0.00 -0.01 0.01 -0.02 0.00 14 8 0.00 0.03 0.03 0.00 0.02 0.00 0.00 0.01 0.03 15 6 0.00 0.01 0.00 0.01 0.01 0.00 0.02 0.02 0.00 16 1 0.09 0.00 -0.05 0.04 0.01 -0.02 0.10 0.01 -0.04 17 1 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.01 18 1 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.01 19 6 -0.01 -0.01 -0.01 0.09 0.05 0.11 0.03 0.02 0.04 20 1 -0.02 -0.02 -0.03 -0.02 0.02 -0.05 0.00 0.02 -0.01 21 1 0.04 0.06 0.03 0.22 0.31 0.21 0.06 0.08 0.06 22 1 -0.01 -0.01 -0.02 0.00 0.05 -0.02 0.00 0.02 -0.01 25 26 27 A A A Frequencies -- 962.4447 980.8591 986.9819 Red. masses -- 2.1382 1.3422 1.8277 Frc consts -- 1.1670 0.7608 1.0490 IR Inten -- 30.8681 79.7604 18.2070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.08 0.03 0.00 -0.01 0.06 0.06 0.10 2 1 0.16 0.10 0.39 0.02 -0.01 -0.02 -0.20 -0.03 -0.49 3 6 0.02 -0.01 0.06 0.00 -0.02 0.01 -0.08 -0.06 -0.12 4 1 -0.07 -0.13 -0.33 0.03 -0.02 0.01 0.15 0.17 0.62 5 6 -0.01 0.05 0.01 -0.05 0.06 -0.02 0.03 -0.01 0.06 6 1 -0.20 0.03 -0.06 0.20 -0.34 0.50 -0.08 0.19 -0.23 7 6 0.15 -0.09 -0.03 0.02 0.02 -0.10 0.06 0.00 -0.04 8 1 -0.06 0.24 -0.46 0.34 -0.39 0.49 0.05 0.08 -0.13 9 6 0.00 0.01 0.01 -0.02 0.01 0.00 -0.02 0.00 -0.01 10 6 0.01 0.10 0.02 0.03 0.01 0.04 0.03 0.05 0.02 11 8 0.01 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 13 8 -0.04 0.06 0.08 -0.02 0.03 0.02 -0.02 0.02 0.03 14 8 0.04 -0.06 -0.06 0.02 -0.01 -0.03 0.03 -0.02 -0.03 15 6 -0.10 -0.07 -0.01 -0.04 -0.03 0.00 -0.07 -0.05 0.00 16 1 -0.44 -0.05 0.21 -0.19 -0.02 0.08 -0.26 -0.03 0.12 17 1 0.09 0.08 0.02 0.02 0.04 0.01 0.04 0.05 0.01 18 1 0.08 0.07 0.03 0.05 0.04 0.00 0.05 0.04 0.02 19 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.02 0.01 0.03 20 1 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 21 1 0.00 0.00 0.00 0.02 0.02 0.01 0.03 0.04 0.03 22 1 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1061.0881 1067.3993 1069.4122 Red. masses -- 2.1100 1.3096 1.2521 Frc consts -- 1.3997 0.8791 0.8437 IR Inten -- 53.7336 11.8876 5.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.04 -0.02 0.00 0.01 0.00 0.00 0.00 2 1 0.17 -0.26 0.03 -0.04 0.04 -0.02 0.00 -0.01 0.00 3 6 0.04 0.07 -0.09 -0.01 -0.02 0.02 0.00 0.00 0.00 4 1 0.06 0.12 0.11 -0.02 -0.03 -0.02 0.01 0.00 0.00 5 6 -0.09 0.04 0.10 0.02 -0.01 -0.03 0.00 0.00 0.00 6 1 -0.34 -0.05 0.06 0.09 0.01 -0.01 0.00 0.00 0.00 7 6 0.02 -0.05 -0.05 -0.01 0.01 0.01 0.00 0.00 -0.01 8 1 0.18 0.03 -0.06 -0.05 -0.01 0.02 0.01 -0.01 0.02 9 6 0.03 -0.08 0.07 -0.02 0.02 -0.01 0.00 0.00 0.00 10 6 -0.06 -0.03 0.01 0.02 0.01 0.00 0.00 -0.01 0.01 11 8 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.02 0.02 0.06 -0.05 0.01 0.02 0.00 0.00 0.00 13 8 -0.01 0.02 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 14 8 -0.05 -0.01 0.02 0.01 0.00 -0.01 0.02 -0.03 0.04 15 6 0.07 0.02 -0.02 -0.02 -0.01 0.01 -0.05 0.08 -0.09 16 1 0.06 0.01 -0.02 -0.02 0.00 0.00 0.08 -0.16 0.18 17 1 0.03 0.01 -0.01 -0.02 0.00 0.01 0.68 0.02 -0.10 18 1 0.02 0.00 0.00 0.01 0.01 -0.01 -0.51 -0.23 0.36 19 6 -0.01 0.02 -0.12 0.12 -0.03 -0.05 0.00 0.00 0.00 20 1 -0.05 -0.11 0.13 -0.50 -0.37 -0.28 -0.02 -0.01 -0.01 21 1 -0.37 -0.42 -0.23 -0.17 0.13 0.17 0.00 0.01 0.01 22 1 0.22 0.17 0.36 0.17 0.46 0.42 0.00 0.01 0.01 31 32 33 A A A Frequencies -- 1079.5328 1118.7486 1128.8788 Red. masses -- 2.0132 2.6103 2.1528 Frc consts -- 1.3823 1.9249 1.6164 IR Inten -- 42.6465 102.1674 2.6440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.04 0.02 -0.01 0.00 0.02 -0.01 0.00 2 1 0.08 -0.36 0.04 0.11 -0.31 0.04 0.16 -0.44 0.06 3 6 0.04 0.01 -0.06 0.03 0.03 -0.04 0.04 0.05 -0.04 4 1 0.38 -0.06 -0.07 0.08 0.02 -0.01 0.03 0.05 -0.01 5 6 -0.04 0.03 0.09 -0.06 -0.01 0.04 -0.08 -0.01 0.04 6 1 -0.24 -0.02 0.03 -0.26 -0.09 0.04 -0.20 -0.05 0.03 7 6 0.04 -0.05 -0.06 -0.03 -0.01 0.00 -0.10 0.00 0.06 8 1 0.18 0.03 -0.08 -0.06 -0.02 0.01 -0.24 -0.05 0.06 9 6 0.01 0.07 -0.07 0.02 0.00 -0.01 0.02 -0.01 -0.01 10 6 -0.08 -0.04 0.01 -0.02 -0.02 0.00 0.04 -0.01 -0.03 11 8 0.02 0.02 0.02 0.00 0.01 0.00 0.00 0.01 0.00 12 8 -0.04 0.02 -0.06 0.00 0.02 0.00 0.01 0.04 0.01 13 8 -0.02 0.03 0.03 0.00 0.01 0.01 0.03 -0.06 -0.07 14 8 -0.07 -0.02 0.02 0.19 0.00 -0.11 0.07 0.12 0.06 15 6 0.10 0.03 -0.02 -0.20 0.05 0.15 -0.07 -0.11 -0.05 16 1 0.11 0.02 -0.05 0.53 0.04 -0.26 -0.48 -0.05 0.21 17 1 -0.01 -0.01 -0.02 -0.29 -0.25 0.04 0.23 0.24 0.03 18 1 0.02 -0.01 -0.02 -0.36 -0.17 -0.04 0.29 0.21 0.06 19 6 0.05 -0.05 0.09 -0.01 -0.02 0.00 -0.02 -0.05 0.00 20 1 -0.17 -0.05 -0.27 -0.02 0.00 -0.05 -0.05 -0.03 -0.09 21 1 0.28 0.44 0.27 0.04 0.06 0.03 0.08 0.12 0.07 22 1 -0.16 0.02 -0.19 -0.04 -0.01 -0.04 -0.07 -0.02 -0.08 34 35 36 A A A Frequencies -- 1146.7878 1192.2714 1197.7082 Red. masses -- 4.1553 1.4732 1.4158 Frc consts -- 3.2197 1.2339 1.1966 IR Inten -- 27.7948 61.8912 166.3541 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 2 1 -0.05 0.19 -0.08 0.01 -0.06 0.03 -0.19 0.59 -0.12 3 6 -0.02 0.00 0.01 0.01 0.01 0.02 0.01 0.00 -0.01 4 1 -0.29 0.09 0.11 -0.36 0.09 0.10 0.63 -0.18 -0.23 5 6 0.02 0.01 -0.03 0.01 -0.03 -0.04 0.02 -0.01 0.02 6 1 0.10 0.03 0.00 0.31 0.11 -0.08 -0.12 -0.05 0.00 7 6 0.03 0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 8 1 0.06 0.01 0.00 0.72 0.32 -0.14 0.13 0.04 -0.01 9 6 -0.02 -0.09 0.04 0.03 -0.03 0.04 -0.05 0.04 -0.03 10 6 0.01 0.02 0.01 -0.11 -0.09 -0.01 -0.09 -0.07 -0.01 11 8 -0.04 -0.02 -0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 8 0.16 0.24 0.15 -0.02 0.01 -0.03 0.04 0.00 0.05 13 8 -0.01 0.02 0.02 -0.01 0.02 0.02 0.00 0.00 0.00 14 8 -0.04 -0.04 -0.01 0.06 0.06 0.02 0.05 0.06 0.02 15 6 0.04 0.03 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 16 1 0.08 0.01 -0.03 0.02 0.00 -0.02 0.02 0.00 -0.02 17 1 -0.05 -0.06 -0.01 0.07 0.11 0.03 0.07 0.11 0.02 18 1 -0.07 -0.06 -0.02 0.09 0.09 0.05 0.09 0.08 0.05 19 6 -0.14 -0.29 -0.11 0.01 0.00 0.02 -0.02 -0.02 -0.03 20 1 -0.20 -0.16 -0.35 -0.03 0.01 -0.08 0.04 -0.01 0.08 21 1 0.22 0.37 0.23 0.00 0.00 0.01 -0.02 0.00 0.00 22 1 -0.26 -0.07 -0.26 -0.05 0.02 -0.07 0.04 -0.01 0.06 37 38 39 A A A Frequencies -- 1215.3941 1237.1930 1245.9087 Red. masses -- 2.1721 1.0569 1.0710 Frc consts -- 1.8904 0.9532 0.9795 IR Inten -- 229.6284 32.7146 12.7412 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.10 0.60 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 3 6 0.02 0.03 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 4 1 0.04 0.04 0.02 0.00 0.00 0.00 0.07 -0.01 -0.03 5 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 -0.36 -0.18 0.07 0.00 0.00 0.00 0.06 0.03 -0.02 7 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.15 -0.05 0.04 0.00 0.00 0.00 0.10 0.04 -0.02 9 6 0.06 -0.13 0.19 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.07 0.04 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 15 6 0.00 0.00 0.00 -0.03 0.04 -0.05 0.00 0.05 0.04 16 1 -0.01 0.00 -0.01 0.30 -0.45 0.50 -0.27 0.00 0.20 17 1 0.00 0.01 0.00 -0.24 -0.38 -0.09 0.26 -0.58 -0.13 18 1 0.00 0.00 0.00 0.29 0.30 0.25 0.00 -0.11 -0.62 19 6 0.06 0.00 0.08 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.12 0.06 -0.37 0.00 0.00 -0.01 0.03 -0.01 0.07 21 1 -0.07 -0.11 0.00 0.00 0.00 0.00 -0.12 0.03 0.07 22 1 -0.24 0.14 -0.28 0.00 0.00 0.00 -0.06 0.04 -0.07 40 41 42 A A A Frequencies -- 1246.4554 1249.5556 1268.4671 Red. masses -- 1.0560 1.1022 1.4574 Frc consts -- 0.9666 1.0140 1.3816 IR Inten -- 38.5849 91.6596 126.9738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.02 2 1 -0.01 0.01 -0.01 -0.03 0.09 -0.02 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.05 0.00 4 1 0.03 -0.01 -0.01 -0.06 0.02 0.03 0.33 -0.06 -0.13 5 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.11 -0.01 0.07 6 1 0.02 0.01 -0.01 -0.11 -0.07 0.02 0.73 0.46 -0.13 7 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.05 -0.08 -0.03 8 1 0.02 0.01 0.00 0.03 0.02 0.00 -0.05 -0.08 -0.04 9 6 0.00 0.00 0.00 0.01 -0.03 0.04 0.02 -0.04 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 8 0.00 0.00 0.01 -0.02 0.02 -0.03 -0.01 0.01 -0.02 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 -0.02 -0.01 15 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.00 0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 17 1 0.05 -0.10 -0.02 0.01 -0.03 -0.01 -0.10 0.04 0.01 18 1 0.00 -0.02 -0.12 0.00 0.00 -0.03 -0.06 -0.02 0.09 19 6 -0.05 0.01 0.04 -0.01 0.06 -0.02 0.01 0.01 0.01 20 1 -0.09 0.16 -0.50 -0.36 -0.39 0.31 -0.10 -0.07 -0.02 21 1 0.57 -0.22 -0.37 0.23 0.24 0.04 0.00 -0.01 0.00 22 1 0.23 -0.06 0.34 0.32 -0.61 0.06 0.00 -0.10 -0.07 43 44 45 A A A Frequencies -- 1294.4917 1334.3669 1337.6973 Red. masses -- 1.6467 1.3195 1.3040 Frc consts -- 1.6258 1.3843 1.3749 IR Inten -- 194.6432 16.9765 179.1059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.08 -0.02 0.01 -0.03 0.00 2 1 0.01 -0.01 -0.01 0.09 -0.27 0.04 -0.04 0.13 -0.02 3 6 0.00 0.01 0.00 -0.08 -0.02 0.04 0.03 0.02 -0.02 4 1 0.25 -0.07 -0.11 0.28 -0.11 -0.10 -0.06 0.04 0.02 5 6 -0.02 -0.08 -0.03 0.04 -0.02 -0.03 -0.03 -0.01 0.01 6 1 -0.25 -0.18 0.00 -0.05 -0.06 -0.01 -0.01 0.01 0.00 7 6 -0.12 0.02 0.07 0.00 0.02 0.01 -0.04 -0.01 0.01 8 1 0.65 0.35 -0.07 0.09 0.05 0.00 0.10 0.05 -0.02 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.02 10 6 0.13 0.10 0.01 0.03 0.02 0.00 0.07 0.05 0.00 11 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.03 13 8 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 14 8 -0.02 -0.04 -0.02 -0.04 -0.03 0.00 -0.05 -0.04 -0.01 15 6 0.03 0.00 -0.02 -0.05 -0.01 0.01 -0.06 -0.02 0.02 16 1 -0.17 0.00 0.10 0.30 -0.02 -0.18 0.37 -0.02 -0.23 17 1 -0.29 0.00 0.00 0.35 0.06 0.01 0.42 0.08 0.01 18 1 -0.21 -0.14 0.16 0.27 0.19 -0.14 0.32 0.23 -0.16 19 6 0.00 -0.01 0.00 0.03 0.03 0.03 -0.03 -0.03 -0.03 20 1 0.03 0.02 0.00 -0.28 -0.13 -0.18 0.28 0.13 0.17 21 1 0.01 0.01 0.01 -0.16 -0.29 -0.11 0.16 0.30 0.12 22 1 0.00 0.04 0.02 -0.10 -0.19 -0.30 0.10 0.19 0.29 46 47 48 A A A Frequencies -- 1356.3630 1780.6035 1799.5204 Red. masses -- 2.0876 9.6279 11.1174 Frc consts -- 2.2628 17.9852 21.2114 IR Inten -- 138.7357 88.7799 107.9080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.05 -0.19 0.23 0.01 -0.27 0.27 0.02 2 1 0.15 -0.40 0.08 -0.08 -0.07 0.09 -0.09 -0.07 0.09 3 6 -0.14 -0.02 0.07 0.18 -0.22 -0.03 0.37 -0.24 -0.08 4 1 0.44 -0.16 -0.14 -0.17 -0.02 0.11 0.02 -0.16 0.07 5 6 0.08 -0.01 -0.04 0.36 0.41 0.08 -0.23 -0.17 -0.01 6 1 0.02 -0.03 -0.02 -0.19 0.07 0.19 -0.03 -0.11 -0.06 7 6 0.05 0.03 -0.01 -0.38 -0.39 -0.08 0.13 0.18 0.07 8 1 -0.08 -0.04 0.02 0.13 -0.16 -0.19 -0.21 0.00 0.07 9 6 0.06 -0.09 0.10 0.04 0.02 0.02 0.19 0.24 0.15 10 6 -0.05 -0.04 0.00 0.05 0.00 -0.03 0.18 -0.22 -0.27 11 8 -0.02 -0.02 -0.01 -0.03 -0.03 -0.02 -0.13 -0.17 -0.11 12 8 -0.04 0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.02 13 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.10 0.15 0.18 14 8 0.02 0.02 0.01 0.02 0.01 0.00 -0.01 0.01 0.01 15 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 16 1 -0.10 0.01 0.06 0.00 0.00 0.00 -0.06 -0.01 0.03 17 1 -0.09 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 18 1 -0.07 -0.05 0.03 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 19 6 -0.03 -0.04 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 1 0.28 0.13 0.19 0.00 0.00 -0.01 -0.01 0.00 -0.01 21 1 0.19 0.35 0.14 0.00 -0.01 0.00 -0.01 -0.02 -0.01 22 1 0.10 0.18 0.30 0.00 0.00 0.00 -0.01 0.00 -0.01 49 50 51 A A A Frequencies -- 1803.0711 1815.3495 2674.7984 Red. masses -- 11.8981 11.5183 1.0908 Frc consts -- 22.7906 22.3646 4.5981 IR Inten -- 468.8320 153.6440 62.2222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.12 0.01 0.21 -0.35 0.00 0.00 0.00 0.00 2 1 -0.03 -0.05 0.07 0.20 -0.03 -0.03 0.00 0.00 0.00 3 6 0.18 -0.12 -0.04 -0.30 0.21 0.07 0.00 0.00 0.00 4 1 -0.02 -0.08 0.06 -0.03 0.15 -0.02 0.00 0.00 0.00 5 6 -0.09 -0.05 0.01 0.14 0.09 -0.01 0.00 0.00 0.00 6 1 -0.06 -0.09 -0.03 0.06 0.10 0.04 0.00 0.00 0.00 7 6 0.12 0.04 -0.03 -0.11 -0.09 -0.01 0.00 0.00 0.00 8 1 0.17 0.14 -0.01 -0.02 -0.09 -0.08 0.00 0.00 0.00 9 6 0.18 0.24 0.14 0.28 0.49 0.22 0.00 0.00 0.00 10 6 -0.32 0.36 0.47 0.07 -0.06 -0.09 0.00 0.00 0.00 11 8 -0.12 -0.16 -0.11 -0.20 -0.27 -0.19 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 13 8 0.18 -0.25 -0.30 -0.03 0.04 0.05 0.00 0.00 0.00 14 8 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.05 0.06 16 1 0.09 0.01 -0.04 -0.02 0.00 0.01 0.01 -0.04 0.02 17 1 0.03 0.05 0.01 -0.01 -0.01 0.00 -0.01 0.13 -0.70 18 1 0.04 0.03 0.02 -0.01 -0.01 0.00 -0.42 0.55 -0.08 19 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.01 22 1 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2678.9064 2679.6406 2689.4966 Red. masses -- 1.0914 1.0902 1.0920 Frc consts -- 4.6149 4.6123 4.6538 IR Inten -- 51.3296 68.0056 63.9643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.04 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.06 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.61 -0.40 17 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.13 -0.41 18 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.28 -0.34 0.10 19 6 0.07 -0.05 -0.01 0.03 0.05 -0.07 0.00 0.00 0.00 20 1 -0.47 0.63 0.27 0.02 0.01 -0.04 0.00 0.00 0.00 21 1 -0.10 0.19 -0.33 0.24 -0.35 0.52 0.00 0.00 0.00 22 1 -0.28 -0.17 0.20 -0.59 -0.24 0.36 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2698.7256 2717.0757 2722.0804 Red. masses -- 1.0702 1.0733 1.0716 Frc consts -- 4.5921 4.6685 4.6781 IR Inten -- 23.5288 55.7076 221.6457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 2 1 0.04 0.01 -0.02 -0.18 -0.04 0.08 -0.32 -0.07 0.15 3 6 0.00 0.00 0.00 -0.01 -0.04 0.02 0.00 -0.05 0.01 4 1 0.01 0.07 -0.02 0.09 0.57 -0.20 0.10 0.63 -0.22 5 6 -0.01 0.03 0.02 -0.02 0.03 0.03 0.01 -0.04 -0.03 6 1 0.13 -0.34 -0.31 0.17 -0.47 -0.42 -0.15 0.41 0.37 7 6 0.01 -0.05 -0.04 -0.01 0.03 0.02 0.01 -0.02 -0.01 8 1 -0.20 0.63 0.56 0.09 -0.29 -0.25 -0.06 0.20 0.17 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.03 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 58 59 60 A A A Frequencies -- 2740.3929 2756.2783 2756.9729 Red. masses -- 1.0746 1.0225 1.0221 Frc consts -- 4.7548 4.5768 4.5771 IR Inten -- 218.0082 39.8395 19.5191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.80 0.18 -0.38 -0.04 -0.01 0.02 -0.03 -0.01 0.02 3 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.06 0.37 -0.13 0.00 -0.03 0.01 0.00 -0.02 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.08 0.07 0.00 -0.01 -0.01 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.01 16 1 0.01 0.02 0.01 -0.04 -0.10 -0.06 0.19 0.49 0.32 17 1 0.00 0.00 -0.02 0.01 -0.02 0.10 -0.03 0.11 -0.53 18 1 0.01 -0.02 0.00 -0.06 0.08 -0.02 0.32 -0.43 0.09 19 6 0.00 0.00 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 1 0.03 -0.04 -0.01 0.32 -0.40 -0.17 0.06 -0.08 -0.03 21 1 -0.01 0.02 -0.03 -0.19 0.33 -0.47 -0.04 0.06 -0.09 22 1 -0.01 0.00 0.01 -0.43 -0.19 0.29 -0.08 -0.04 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1055.445834233.023674532.13641 X 0.99970 0.02294 0.00843 Y -0.02257 0.99888 -0.04159 Z -0.00937 0.04139 0.99910 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08206 0.02046 0.01911 Rotational constants (GHZ): 1.70993 0.42635 0.39821 Zero-point vibrational energy 411561.4 (Joules/Mol) 98.36554 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.10 24.28 35.84 88.55 135.13 (Kelvin) 145.95 152.88 211.30 222.41 276.08 320.43 376.85 415.63 510.81 598.35 686.96 764.87 804.49 899.36 960.94 1058.48 1195.23 1286.33 1347.24 1384.74 1411.24 1420.04 1526.67 1535.75 1538.64 1553.21 1609.63 1624.20 1649.97 1715.41 1723.23 1748.68 1780.04 1792.58 1793.37 1797.83 1825.04 1862.48 1919.85 1924.65 1951.50 2561.89 2589.11 2594.21 2611.88 3848.43 3854.34 3855.40 3869.58 3882.86 3909.26 3916.46 3942.81 3965.66 3966.66 Zero-point correction= 0.156755 (Hartree/Particle) Thermal correction to Energy= 0.170876 Thermal correction to Enthalpy= 0.171820 Thermal correction to Gibbs Free Energy= 0.111585 Sum of electronic and zero-point Energies= -0.059531 Sum of electronic and thermal Energies= -0.045411 Sum of electronic and thermal Enthalpies= -0.044467 Sum of electronic and thermal Free Energies= -0.104702 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.226 46.764 126.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 31.382 Vibrational 105.449 40.802 54.093 Vibration 1 0.593 1.986 7.071 Vibration 2 0.593 1.986 6.971 Vibration 3 0.593 1.985 6.198 Vibration 4 0.597 1.973 4.407 Vibration 5 0.603 1.954 3.577 Vibration 6 0.604 1.948 3.426 Vibration 7 0.605 1.944 3.336 Vibration 8 0.617 1.906 2.713 Vibration 9 0.620 1.898 2.615 Vibration 10 0.634 1.851 2.210 Vibration 11 0.648 1.806 1.937 Vibration 12 0.669 1.743 1.649 Vibration 13 0.685 1.694 1.481 Vibration 14 0.731 1.565 1.144 Vibration 15 0.779 1.436 0.906 Vibration 16 0.834 1.300 0.717 Vibration 17 0.887 1.180 0.584 Vibration 18 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.472898D-51 -51.325232 -118.180715 Total V=0 0.598586D+21 20.777127 47.841102 Vib (Bot) 0.336803D-65 -65.472624 -150.756288 Vib (Bot) 1 0.129056D+02 1.110780 2.557665 Vib (Bot) 2 0.122742D+02 1.088994 2.507502 Vib (Bot) 3 0.831349D+01 0.919783 2.117879 Vib (Bot) 4 0.335468D+01 0.525651 1.210355 Vib (Bot) 5 0.218754D+01 0.339956 0.782778 Vib (Bot) 6 0.202261D+01 0.305911 0.704387 Vib (Bot) 7 0.192896D+01 0.285323 0.656981 Vib (Bot) 8 0.138196D+01 0.140495 0.323502 Vib (Bot) 9 0.130998D+01 0.117266 0.270015 Vib (Bot) 10 0.104230D+01 0.017993 0.041432 Vib (Bot) 11 0.887158D+00 -0.051999 -0.119732 Vib (Bot) 12 0.740863D+00 -0.130262 -0.299940 Vib (Bot) 13 0.662398D+00 -0.178881 -0.411889 Vib (Bot) 14 0.517961D+00 -0.285703 -0.657855 Vib (Bot) 15 0.423546D+00 -0.373100 -0.859094 Vib (Bot) 16 0.351043D+00 -0.454640 -1.046848 Vib (Bot) 17 0.300383D+00 -0.522324 -1.202696 Vib (Bot) 18 0.278191D+00 -0.555656 -1.279446 Vib (V=0) 0.426319D+07 6.629735 15.265529 Vib (V=0) 1 0.134153D+02 1.127601 2.596398 Vib (V=0) 2 0.127844D+02 1.106681 2.548226 Vib (V=0) 3 0.882851D+01 0.945887 2.177986 Vib (V=0) 4 0.389173D+01 0.590143 1.358855 Vib (V=0) 5 0.274396D+01 0.438377 1.009401 Vib (V=0) 6 0.258349D+01 0.412207 0.949142 Vib (V=0) 7 0.249271D+01 0.396671 0.913370 Vib (V=0) 8 0.196963D+01 0.294384 0.677845 Vib (V=0) 9 0.190216D+01 0.279247 0.642991 Vib (V=0) 10 0.165602D+01 0.219067 0.504420 Vib (V=0) 11 0.151836D+01 0.181374 0.417628 Vib (V=0) 12 0.139380D+01 0.144200 0.332034 Vib (V=0) 13 0.132992D+01 0.123826 0.285121 Vib (V=0) 14 0.121992D+01 0.086331 0.198785 Vib (V=0) 15 0.115528D+01 0.062687 0.144342 Vib (V=0) 16 0.111093D+01 0.045685 0.105194 Vib (V=0) 17 0.108329D+01 0.034746 0.080005 Vib (V=0) 18 0.107218D+01 0.030268 0.069694 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.161080D+07 6.207041 14.292241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032791 -0.000002293 0.000003980 2 1 0.000011543 0.000004000 0.000001430 3 6 -0.000004982 -0.000019565 -0.000001529 4 1 0.000001988 -0.000001727 0.000002030 5 6 0.000036728 0.000041483 0.000007137 6 1 -0.000018034 -0.000017923 -0.000013012 7 6 -0.000031475 0.000009222 0.000021612 8 1 -0.000009847 -0.000012803 -0.000014950 9 6 0.000039327 0.000007215 0.000032234 10 6 0.000024288 0.000008557 0.000003836 11 8 -0.000014163 0.000009894 -0.000021169 12 8 0.000004335 -0.000027549 -0.000006984 13 8 -0.000004933 -0.000010128 -0.000004729 14 8 0.000007075 0.000001405 -0.000003427 15 6 0.000002726 0.000000384 0.000003240 16 1 -0.000000220 0.000002380 0.000001888 17 1 -0.000004005 -0.000003002 -0.000001428 18 1 -0.000005167 -0.000001462 -0.000003386 19 6 -0.000014254 0.000001751 0.000003218 20 1 -0.000000034 -0.000002771 -0.000000257 21 1 -0.000009243 0.000011395 -0.000004185 22 1 0.000021136 0.000001538 -0.000005547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041483 RMS 0.000014442 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043673 RMS 0.000011491 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 --- 0.00004 0.00086 0.00130 0.00247 0.00352 Eigenvalues --- 0.00893 0.01575 0.01787 0.02185 0.02374 Eigenvalues --- 0.02429 0.03116 0.03454 0.04974 0.05064 Eigenvalues --- 0.05991 0.06044 0.06063 0.06147 0.10383 Eigenvalues --- 0.10644 0.10800 0.11230 0.11395 0.11433 Eigenvalues --- 0.11883 0.12632 0.13099 0.13796 0.14205 Eigenvalues --- 0.14458 0.14676 0.14799 0.14808 0.17337 Eigenvalues --- 0.19180 0.21444 0.21715 0.23082 0.25887 Eigenvalues --- 0.25891 0.26197 0.26292 0.26664 0.27102 Eigenvalues --- 0.27284 0.27649 0.27724 0.29972 0.36785 Eigenvalues --- 0.36868 0.40514 0.41516 0.43476 0.50560 Eigenvalues --- 0.51983 0.76740 0.79177 0.90686 0.93297 Angle between quadratic step and forces= 87.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01237316 RMS(Int)= 0.00018587 Iteration 2 RMS(Cart)= 0.00019097 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06817 -0.00001 0.00000 -0.00006 -0.00006 2.06811 R2 2.52416 -0.00001 0.00000 -0.00001 -0.00001 2.52416 R3 2.80503 0.00001 0.00000 0.00002 0.00002 2.80505 R4 2.07772 0.00000 0.00000 -0.00002 -0.00002 2.07770 R5 2.77431 0.00000 0.00000 0.00007 0.00007 2.77438 R6 2.08031 -0.00003 0.00000 -0.00016 -0.00016 2.08015 R7 2.52825 -0.00001 0.00000 -0.00002 -0.00002 2.52822 R8 2.07929 0.00002 0.00000 0.00009 0.00009 2.07938 R9 2.79764 0.00002 0.00000 0.00004 0.00004 2.79768 R10 2.28054 -0.00001 0.00000 0.00000 0.00000 2.28054 R11 2.61436 0.00000 0.00000 0.00002 0.00002 2.61438 R12 2.28881 -0.00001 0.00000 -0.00002 -0.00002 2.28879 R13 2.59896 0.00000 0.00000 0.00000 0.00000 2.59896 R14 2.73234 0.00001 0.00000 0.00002 0.00002 2.73237 R15 2.74626 -0.00001 0.00000 0.00000 0.00000 2.74626 R16 2.07017 0.00000 0.00000 -0.00003 -0.00003 2.07014 R17 2.06840 0.00000 0.00000 -0.00013 -0.00013 2.06827 R18 2.06804 0.00000 0.00000 0.00014 0.00014 2.06818 R19 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R20 2.07739 0.00001 0.00000 0.00002 0.00002 2.07741 R21 2.06564 -0.00002 0.00000 -0.00008 -0.00008 2.06555 A1 2.12663 0.00001 0.00000 0.00007 0.00007 2.12670 A2 1.98204 0.00001 0.00000 0.00006 0.00006 1.98210 A3 2.17363 -0.00002 0.00000 -0.00014 -0.00014 2.17350 A4 2.09738 0.00001 0.00000 0.00012 0.00012 2.09749 A5 2.20049 -0.00002 0.00000 -0.00015 -0.00015 2.20034 A6 1.98519 0.00001 0.00000 0.00003 0.00003 1.98522 A7 2.00423 0.00001 0.00000 0.00005 0.00005 2.00428 A8 2.16742 -0.00004 0.00000 -0.00033 -0.00033 2.16709 A9 2.11117 0.00003 0.00000 0.00028 0.00028 2.11145 A10 2.16069 -0.00001 0.00000 -0.00008 -0.00008 2.16061 A11 2.10190 0.00002 0.00000 0.00013 0.00013 2.10202 A12 2.02058 0.00000 0.00000 -0.00005 -0.00005 2.02053 A13 2.21149 0.00002 0.00000 0.00007 0.00007 2.21156 A14 2.06058 0.00002 0.00000 0.00007 0.00007 2.06065 A15 2.01068 -0.00003 0.00000 -0.00015 -0.00015 2.01053 A16 2.25500 0.00000 0.00000 0.00000 0.00000 2.25500 A17 1.89777 0.00000 0.00000 -0.00003 -0.00003 1.89775 A18 2.13040 0.00000 0.00000 0.00003 0.00003 2.13043 A19 2.08627 0.00000 0.00000 -0.00002 -0.00002 2.08625 A20 2.03420 0.00000 0.00000 0.00004 0.00004 2.03424 A21 1.78696 0.00000 0.00000 0.00011 0.00011 1.78707 A22 1.91119 0.00000 0.00000 -0.00210 -0.00210 1.90909 A23 1.91505 0.00000 0.00000 0.00194 0.00194 1.91699 A24 1.95435 0.00000 0.00000 -0.00012 -0.00012 1.95423 A25 1.95683 0.00000 0.00000 0.00007 0.00007 1.95689 A26 1.93378 0.00001 0.00000 0.00009 0.00009 1.93387 A27 1.92979 0.00000 0.00000 -0.00014 -0.00014 1.92965 A28 1.78215 0.00002 0.00000 0.00012 0.00012 1.78227 A29 1.92091 -0.00001 0.00000 0.00006 0.00006 1.92097 A30 1.93378 0.00000 0.00000 0.00003 0.00003 1.93381 A31 1.95522 0.00000 0.00000 0.00000 0.00000 1.95522 A32 1.93483 -0.00001 0.00000 -0.00007 -0.00007 1.93475 D1 -0.01075 0.00000 0.00000 0.00009 0.00009 -0.01066 D2 -3.13375 0.00000 0.00000 0.00011 0.00011 -3.13363 D3 -3.10429 0.00000 0.00000 0.00015 0.00015 -3.10414 D4 0.05591 0.00000 0.00000 0.00018 0.00018 0.05608 D5 -1.80750 0.00001 0.00000 0.00066 0.00066 -1.80684 D6 1.30041 -0.00001 0.00000 0.00027 0.00027 1.30067 D7 1.28956 0.00001 0.00000 0.00060 0.00060 1.29016 D8 -1.88572 -0.00001 0.00000 0.00021 0.00021 -1.88551 D9 2.31715 0.00000 0.00000 -0.00073 -0.00073 2.31641 D10 -0.85353 0.00000 0.00000 -0.00081 -0.00081 -0.85434 D11 -0.80688 0.00000 0.00000 -0.00071 -0.00071 -0.80759 D12 2.30563 0.00000 0.00000 -0.00078 -0.00078 2.30484 D13 0.03690 0.00000 0.00000 0.00023 0.00023 0.03713 D14 -3.11144 0.00000 0.00000 0.00003 0.00003 -3.11141 D15 -3.13548 0.00000 0.00000 0.00015 0.00015 -3.13533 D16 -0.00064 0.00000 0.00000 -0.00005 -0.00005 -0.00068 D17 -0.06669 0.00000 0.00000 0.00089 0.00089 -0.06581 D18 3.07010 0.00000 0.00000 0.00022 0.00022 3.07033 D19 3.06867 0.00000 0.00000 0.00070 0.00070 3.06937 D20 -0.07772 0.00000 0.00000 0.00004 0.00004 -0.07768 D21 0.06621 0.00001 0.00000 0.00030 0.00030 0.06652 D22 -3.10522 -0.00001 0.00000 -0.00004 -0.00004 -3.10527 D23 3.13021 0.00000 0.00000 -0.00153 -0.00153 3.12868 D24 -0.01577 0.00000 0.00000 -0.00214 -0.00214 -0.01791 D25 1.00087 0.00000 0.00000 0.00116 0.00116 1.00203 D26 3.05913 0.00001 0.00000 0.00120 0.00120 3.06034 D27 -1.16848 0.00001 0.00000 0.00121 0.00121 -1.16727 D28 3.12239 0.00000 0.00000 -0.03189 -0.03189 3.09050 D29 -1.08451 0.00000 0.00000 -0.03291 -0.03291 -1.11742 D30 1.04152 0.00000 0.00000 -0.03291 -0.03291 1.00861 Item Value Threshold Converged? 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DIGITAL PRINTER MANUAL CA. 1964 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 23 16:46:38 2018.