Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2280. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cycl obutene\diene_product_minimised_attempt1.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 -0.5828 0.78472 -0.53379 H -0.16001 -0.04761 -1.11388 C 0.14214 1.83481 -0.14026 H -0.29984 2.65029 0.446 C 1.56548 2.00515 -0.45862 H 1.82119 2.98903 -0.87294 C 2.51842 1.08933 -0.2588 H 3.56916 1.26982 -0.50283 C 2.27735 -0.24164 0.34496 C -2.04492 0.64257 -0.21089 O -2.38103 1.13079 1.00203 O 2.48943 -0.61261 1.47411 O 1.77558 -1.08707 -0.62303 O -2.26028 -0.77553 -0.18563 C -3.64387 -1.16881 -0.07193 H -4.16832 -0.94967 -1.00614 H -3.57631 -2.24956 0.09813 H -4.11583 -0.66536 0.77868 C 1.42013 -2.43434 -0.20959 H 2.06837 -2.78131 0.60296 H 0.37077 -2.41247 0.10557 H 1.55998 -3.02241 -1.12187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0991 estimate D2E/DX2 ! ! R2 R(1,3) 1.3353 estimate D2E/DX2 ! ! R3 R(1,10) 1.5041 estimate D2E/DX2 ! ! R4 R(3,4) 1.0973 estimate D2E/DX2 ! ! R5 R(3,5) 1.4684 estimate D2E/DX2 ! ! R6 R(5,6) 1.0978 estimate D2E/DX2 ! ! R7 R(5,7) 1.3367 estimate D2E/DX2 ! ! R8 R(7,8) 1.0937 estimate D2E/DX2 ! ! R9 R(7,9) 1.4813 estimate D2E/DX2 ! ! R10 R(9,12) 1.2073 estimate D2E/DX2 ! ! R11 R(9,13) 1.3797 estimate D2E/DX2 ! ! R12 R(10,11) 1.35 estimate D2E/DX2 ! ! R13 R(10,14) 1.4346 estimate D2E/DX2 ! ! R14 R(13,19) 1.4534 estimate D2E/DX2 ! ! R15 R(14,15) 1.4429 estimate D2E/DX2 ! ! R16 R(15,16) 1.0935 estimate D2E/DX2 ! ! R17 R(15,17) 1.0961 estimate D2E/DX2 ! ! R18 R(15,18) 1.0953 estimate D2E/DX2 ! ! R19 R(19,20) 1.0958 estimate D2E/DX2 ! ! R20 R(19,21) 1.0959 estimate D2E/DX2 ! ! R21 R(19,22) 1.0944 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.8352 estimate D2E/DX2 ! ! A2 A(2,1,10) 114.5621 estimate D2E/DX2 ! ! A3 A(3,1,10) 122.6018 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.5478 estimate D2E/DX2 ! ! A5 A(1,3,5) 123.6111 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.8378 estimate D2E/DX2 ! ! A7 A(3,5,6) 114.3044 estimate D2E/DX2 ! ! A8 A(3,5,7) 125.3899 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.2927 estimate D2E/DX2 ! ! A10 A(5,7,8) 122.581 estimate D2E/DX2 ! ! A11 A(5,7,9) 124.0924 estimate D2E/DX2 ! ! A12 A(8,7,9) 113.3021 estimate D2E/DX2 ! ! A13 A(7,9,12) 128.9553 estimate D2E/DX2 ! ! A14 A(7,9,13) 108.8942 estimate D2E/DX2 ! ! A15 A(12,9,13) 122.1264 estimate D2E/DX2 ! ! A16 A(1,10,11) 113.624 estimate D2E/DX2 ! ! A17 A(1,10,14) 104.0714 estimate D2E/DX2 ! ! A18 A(11,10,14) 107.7157 estimate D2E/DX2 ! ! A19 A(9,13,19) 117.2182 estimate D2E/DX2 ! ! A20 A(10,14,15) 114.5046 estimate D2E/DX2 ! ! A21 A(14,15,16) 109.752 estimate D2E/DX2 ! ! A22 A(14,15,17) 102.8187 estimate D2E/DX2 ! ! A23 A(14,15,18) 110.4321 estimate D2E/DX2 ! ! A24 A(16,15,17) 111.0804 estimate D2E/DX2 ! ! A25 A(16,15,18) 111.3878 estimate D2E/DX2 ! ! A26 A(17,15,18) 111.054 estimate D2E/DX2 ! ! A27 A(13,19,20) 111.0859 estimate D2E/DX2 ! ! A28 A(13,19,21) 107.3069 estimate D2E/DX2 ! ! A29 A(13,19,22) 103.2813 estimate D2E/DX2 ! ! A30 A(20,19,21) 111.0702 estimate D2E/DX2 ! ! A31 A(20,19,22) 111.8629 estimate D2E/DX2 ! ! A32 A(21,19,22) 111.8892 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.4561 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 1.2385 estimate D2E/DX2 ! ! D3 D(10,1,3,4) 0.1814 estimate D2E/DX2 ! ! D4 D(10,1,3,5) -179.1241 estimate D2E/DX2 ! ! D5 D(2,1,10,11) 144.3653 estimate D2E/DX2 ! ! D6 D(2,1,10,14) 27.491 estimate D2E/DX2 ! ! D7 D(3,1,10,11) -35.2998 estimate D2E/DX2 ! ! D8 D(3,1,10,14) -152.174 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 130.429 estimate D2E/DX2 ! ! D10 D(1,3,5,7) -50.8904 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -48.9188 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 129.7619 estimate D2E/DX2 ! ! D13 D(3,5,7,8) -179.2634 estimate D2E/DX2 ! ! D14 D(3,5,7,9) -1.1842 estimate D2E/DX2 ! ! D15 D(6,5,7,8) -0.656 estimate D2E/DX2 ! ! D16 D(6,5,7,9) 177.4233 estimate D2E/DX2 ! ! D17 D(5,7,9,12) -101.0254 estimate D2E/DX2 ! ! D18 D(5,7,9,13) 80.7574 estimate D2E/DX2 ! ! D19 D(8,7,9,12) 77.2125 estimate D2E/DX2 ! ! D20 D(8,7,9,13) -101.0048 estimate D2E/DX2 ! ! D21 D(7,9,13,19) -177.5075 estimate D2E/DX2 ! ! D22 D(12,9,13,19) 4.1295 estimate D2E/DX2 ! ! D23 D(1,10,14,15) -171.9773 estimate D2E/DX2 ! ! D24 D(11,10,14,15) 67.1078 estimate D2E/DX2 ! ! D25 D(9,13,19,20) -31.7052 estimate D2E/DX2 ! ! D26 D(9,13,19,21) 89.8777 estimate D2E/DX2 ! ! D27 D(9,13,19,22) -151.7777 estimate D2E/DX2 ! ! D28 D(10,14,15,16) 70.8236 estimate D2E/DX2 ! ! D29 D(10,14,15,17) -170.9059 estimate D2E/DX2 ! ! D30 D(10,14,15,18) -52.3555 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 -0.582804 0.784715 -0.533792 2 1 0 -0.160011 -0.047611 -1.113884 3 6 0 0.142141 1.834813 -0.140259 4 1 0 -0.299836 2.650287 0.446000 5 6 0 1.565479 2.005150 -0.458622 6 1 0 1.821191 2.989027 -0.872936 7 6 0 2.518425 1.089334 -0.258796 8 1 0 3.569161 1.269815 -0.502834 9 6 0 2.277351 -0.241645 0.344955 10 6 0 -2.044919 0.642569 -0.210886 11 8 0 -2.381029 1.130788 1.002034 12 8 0 2.489435 -0.612615 1.474113 13 8 0 1.775579 -1.087069 -0.623032 14 8 0 -2.260275 -0.775532 -0.185626 15 6 0 -3.643867 -1.168808 -0.071931 16 1 0 -4.168320 -0.949674 -1.006143 17 1 0 -3.576314 -2.249562 0.098132 18 1 0 -4.115833 -0.665363 0.778682 19 6 0 1.420135 -2.434339 -0.209589 20 1 0 2.068373 -2.781314 0.602963 21 1 0 0.370774 -2.412475 0.105570 22 1 0 1.559976 -3.022409 -1.121875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099103 0.000000 3 C 1.335335 2.140739 0.000000 4 H 2.126128 3.119526 1.097288 0.000000 5 C 2.471888 2.760527 1.468421 2.171162 0.000000 6 H 3.279208 3.633784 2.165233 2.520534 1.097752 7 C 3.128264 3.032794 2.493294 3.297864 1.336696 8 H 4.180322 4.001964 3.492155 4.216056 2.134810 9 C 3.163242 2.847208 3.017653 3.874968 2.490097 10 C 1.504079 2.201052 2.491920 2.740027 3.866908 11 O 2.390008 3.286130 2.857773 2.636174 4.298017 12 O 3.927196 3.746535 3.755781 4.414021 3.382581 13 O 3.012227 2.251204 3.382098 4.406587 3.103706 14 O 2.317218 2.408867 3.547895 3.997313 4.737416 15 C 3.660557 3.805260 4.833246 5.102576 6.112350 16 H 4.010878 4.109972 5.204152 5.480293 6.473578 17 H 4.308975 4.241308 5.528640 5.904646 6.697058 18 H 4.038268 4.428538 5.022517 5.066167 6.398427 19 C 3.805152 3.001846 4.456875 5.407543 4.448843 20 H 4.586667 3.922549 5.056815 5.927507 4.928499 21 H 3.397075 2.713187 4.260535 5.118317 4.610970 22 H 4.408122 3.436254 5.154263 6.172245 5.071123 6 7 8 9 10 6 H 0.000000 7 C 2.114743 0.000000 8 H 2.479529 1.093697 0.000000 9 C 3.482611 1.481262 2.161488 0.000000 10 C 4.570665 4.585412 5.656551 4.446663 0.000000 11 O 4.962581 5.059255 6.139113 4.900594 1.350000 12 O 4.350519 2.429083 2.935587 1.207309 4.997507 13 O 4.084004 2.328351 2.964167 1.379680 4.213991 14 O 5.594878 5.130210 6.185983 4.599631 1.434582 15 C 6.913469 6.565666 7.626292 6.007849 2.420130 16 H 7.169753 7.030550 8.065238 6.623703 2.770650 17 H 7.584118 6.958554 7.987802 6.193387 3.287109 18 H 7.164542 6.940368 8.027847 6.421873 2.641707 19 C 5.478483 3.691197 4.292442 2.418728 4.634001 20 H 5.961226 3.990876 4.459462 2.561281 5.413363 21 H 5.677800 4.124055 4.915190 2.899111 3.907558 22 H 6.022256 4.309288 4.779458 3.224727 5.220846 11 12 13 14 15 11 O 0.000000 12 O 5.194587 0.000000 13 O 4.983685 2.265549 0.000000 14 O 2.249260 5.033987 4.071424 0.000000 15 C 2.834837 6.349567 5.448008 1.442886 0.000000 16 H 3.399338 7.112734 5.957817 2.084277 1.093537 17 H 3.697635 6.431658 5.523968 1.996307 1.096136 18 H 2.507108 6.641986 6.070533 2.094068 1.095332 19 C 5.350421 2.701284 1.453414 4.037033 5.221555 20 H 5.938095 2.374753 2.111696 4.835517 5.973721 21 H 4.575016 3.098569 2.064228 3.112362 4.206609 22 H 6.106681 3.661988 2.010192 4.529827 5.623006 16 17 18 19 20 16 H 0.000000 17 H 1.805437 0.000000 18 H 1.808090 1.806631 0.000000 19 C 5.836913 5.009325 5.895159 0.000000 20 H 6.696302 5.692109 6.538542 1.095831 0.000000 21 H 4.896843 3.950456 4.861597 1.095884 1.807010 22 H 6.092865 5.335465 6.432930 1.094371 1.814293 21 22 21 H 0.000000 22 H 1.814619 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613807 -0.811057 -0.541618 2 1 0 0.210974 0.025442 -1.129854 3 6 0 -0.134212 -1.843589 -0.144801 4 1 0 0.288106 -2.663581 0.449591 5 6 0 -1.558937 -1.987608 -0.469886 6 1 0 -1.832110 -2.969075 -0.878735 7 6 0 -2.494362 -1.051474 -0.281771 8 1 0 -3.547172 -1.212578 -0.530388 9 6 0 -2.229878 0.278654 0.314001 10 6 0 2.076709 -0.695968 -0.211577 11 8 0 2.396356 -1.182209 1.006575 12 8 0 -2.440591 0.661804 1.439342 13 8 0 -1.705979 1.106957 -0.657059 14 8 0 2.320369 0.717674 -0.195025 15 6 0 3.710946 1.083926 -0.076379 16 1 0 4.235952 0.847697 -1.006103 17 1 0 3.664196 2.166996 0.085752 18 1 0 4.168080 0.577167 0.780344 19 6 0 -1.325789 2.449729 -0.251064 20 1 0 -1.971326 2.815389 0.555422 21 1 0 -0.278805 2.409066 0.070077 22 1 0 -1.448836 3.033997 -1.168200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3370400 0.5806259 0.4581110 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.159926601549 -1.532675229829 -1.023509200294 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 0.398682421602 0.048078559195 -2.135115383945 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 -0.253624445125 -3.483879099891 -0.273634870855 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 0.544440910608 -5.033438618343 0.849604171706 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 -2.945963157219 -3.756035129623 -0.887955928853 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 -3.462186933893 -5.610739073971 -1.660567703225 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 -4.713661923347 -1.986998706642 -0.532469191374 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 -6.703184570288 -2.291441067302 -1.002287987620 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -4.213859334932 0.526579298217 0.593376565657 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 3.924410556013 -1.315188762735 -0.399823370124 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 4.528457425077 -2.234051234553 1.902150747917 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 -4.612048152117 1.250628703334 2.719962684924 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 -3.223832576262 2.091846251034 -1.241661430611 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 4.384862812180 1.356206420969 -0.368544153603 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 7.012670804302 2.048322468041 -0.144335110576 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 8.004788906892 1.601914913669 -1.901259257279 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 6.924326778219 4.095029436847 0.162047789984 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 7.876529859145 1.090687254418 1.474637357885 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 -2.505378982186 4.629317580807 -0.474443106790 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 -3.725265470261 5.320313885036 1.049596300082 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 -0.526865048286 4.552475536224 0.132426048339 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 -2.737903639093 5.733423537895 -2.207578845694 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 413.2054458668 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) = -0.143959728945 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9963 ********************************************************************** 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 -- -1.18467 -1.12540 -1.12197 -1.08535 -1.05848 Alpha occ. eigenvalues -- -1.00272 -0.95713 -0.93156 -0.86724 -0.81323 Alpha occ. eigenvalues -- -0.74875 -0.70823 -0.66988 -0.63187 -0.63118 Alpha occ. eigenvalues -- -0.61235 -0.60540 -0.59478 -0.58666 -0.55149 Alpha occ. eigenvalues -- -0.53761 -0.51833 -0.51515 -0.49957 -0.48942 Alpha occ. eigenvalues -- -0.48159 -0.47366 -0.43902 -0.41766 -0.40775 Alpha occ. eigenvalues -- -0.40093 -0.39275 -0.38395 Alpha virt. eigenvalues -- -0.05432 -0.01885 0.01873 0.02365 0.04801 Alpha virt. eigenvalues -- 0.05362 0.10026 0.10858 0.12524 0.12807 Alpha virt. eigenvalues -- 0.13460 0.14207 0.16105 0.16856 0.17331 Alpha virt. eigenvalues -- 0.18321 0.18484 0.18605 0.19142 0.19208 Alpha virt. eigenvalues -- 0.19303 0.19439 0.20554 0.20662 0.20977 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18467 -1.12540 -1.12197 -1.08535 -1.05848 1 1 C 1S 0.01720 0.17175 -0.00304 0.34850 0.07180 2 1PX -0.00854 0.06115 -0.04848 -0.05762 0.10779 3 1PY -0.00048 0.00886 -0.01265 -0.10458 0.00001 4 1PZ 0.00240 0.03234 -0.01019 0.05190 0.04182 5 2 H 1S 0.01256 0.06943 0.01423 0.11532 0.00111 6 3 C 1S 0.02119 0.09335 0.03918 0.43300 -0.08785 7 1PX -0.00862 0.02453 -0.02195 -0.02779 0.12335 8 1PY 0.00956 0.03497 0.00597 0.07685 0.01381 9 1PZ -0.00044 -0.00689 -0.00862 -0.04320 0.02052 10 4 H 1S 0.00531 0.03482 0.00882 0.15282 -0.01368 11 5 C 1S 0.03190 0.05005 0.06470 0.40893 -0.30467 12 1PX -0.00646 0.01188 -0.00037 0.03662 0.04563 13 1PY 0.02728 0.01783 0.02507 0.08426 -0.07034 14 1PZ 0.01385 0.00195 -0.00128 0.03090 -0.01844 15 6 H 1S 0.00427 0.01455 0.01923 0.14047 -0.10882 16 7 C 1S 0.11022 0.04306 0.07380 0.31653 -0.31195 17 1PX 0.01468 0.02229 0.03363 0.10807 -0.07494 18 1PY 0.07828 0.00766 0.02365 -0.05755 0.03651 19 1PZ 0.05288 -0.01097 -0.02418 -0.00277 0.00302 20 8 H 1S 0.03669 0.01084 0.01999 0.09940 -0.10865 21 9 C 1S 0.50046 0.03740 0.08880 0.08422 -0.11105 22 1PX -0.02725 0.05299 0.11794 -0.00657 0.00342 23 1PY 0.13885 0.03078 0.08979 -0.13852 0.11559 24 1PZ 0.23751 -0.13228 -0.29984 -0.03404 0.06995 25 10 C 1S 0.00455 0.37045 -0.14154 0.17019 0.27261 26 1PX -0.00322 0.03037 -0.03174 -0.09553 -0.01298 27 1PY 0.00035 0.14083 -0.06913 -0.10992 -0.15432 28 1PZ 0.00033 0.09355 -0.04025 0.06852 0.20200 29 11 O 1S 0.00151 0.25387 -0.10192 0.21640 0.55370 30 1PX -0.00105 -0.03432 0.00874 -0.05509 -0.06947 31 1PY 0.00051 0.08795 -0.03765 0.01799 0.06250 32 1PZ -0.00120 -0.13737 0.05352 -0.09379 -0.19681 33 12 O 1S 0.65417 -0.14298 -0.31551 -0.04508 0.07363 34 1PX 0.06375 0.00318 0.00751 -0.00262 0.00339 35 1PY -0.09305 0.02828 0.06764 -0.03645 0.02991 36 1PZ -0.31953 0.02430 0.04920 -0.00072 0.00613 37 13 O 1S 0.24332 0.28958 0.69346 -0.15956 0.06161 38 1PX -0.04416 -0.00670 -0.02331 -0.00941 0.02592 39 1PY -0.01535 0.00547 0.02290 -0.09373 0.09521 40 1PZ 0.15306 0.06056 0.14787 -0.02995 0.00468 41 14 O 1S 0.00200 0.63043 -0.29476 -0.24558 -0.30850 42 1PX -0.00121 0.11031 -0.06119 -0.10120 -0.11786 43 1PY -0.00128 -0.15915 0.06545 -0.03232 -0.07153 44 1PZ -0.00005 0.02242 -0.01076 0.00371 0.02426 45 15 C 1S -0.00017 0.23254 -0.11605 -0.14518 -0.18536 46 1PX -0.00017 -0.14060 0.06766 0.06760 0.08406 47 1PY -0.00015 -0.07137 0.03288 0.01438 0.00623 48 1PZ 0.00000 -0.00907 0.00460 0.00980 0.01814 49 16 H 1S -0.00005 0.08769 -0.04368 -0.05490 -0.07152 50 17 H 1S -0.00007 0.07491 -0.03817 -0.05746 -0.07846 51 18 H 1S -0.00002 0.09391 -0.04622 -0.04911 -0.05573 52 19 C 1S 0.09592 0.09042 0.21768 -0.11443 0.09802 53 1PX -0.02903 -0.01667 -0.04476 0.01839 -0.00864 54 1PY -0.06673 -0.06130 -0.14742 0.04600 -0.02610 55 1PZ 0.01637 -0.01188 -0.02840 0.01203 -0.00981 56 20 H 1S 0.05494 0.03168 0.07776 -0.04527 0.03886 57 21 H 1S 0.03614 0.03471 0.07746 -0.03974 0.03749 58 22 H 1S 0.02402 0.03122 0.07508 -0.04422 0.04051 6 7 8 9 10 O O O O O Eigenvalues -- -1.00272 -0.95713 -0.93156 -0.86724 -0.81323 1 1 C 1S -0.40758 -0.14715 0.14871 0.24600 0.04983 2 1PX 0.03354 -0.11315 -0.09419 0.11389 0.20541 3 1PY 0.07010 -0.08025 -0.11352 0.06848 0.13829 4 1PZ -0.01403 0.00774 0.02273 -0.01161 -0.03902 5 2 H 1S -0.15443 -0.07533 0.02977 0.11742 0.04877 6 3 C 1S -0.33093 0.14466 0.20663 -0.18831 -0.22735 7 1PX -0.11292 -0.10618 0.10014 0.16667 -0.05530 8 1PY -0.08617 -0.06202 0.04785 0.13851 -0.01200 9 1PZ 0.04082 -0.00415 -0.01379 -0.00926 -0.01971 10 4 H 1S -0.12332 0.06644 0.08830 -0.10711 -0.11385 11 5 C 1S 0.08048 0.25190 -0.18063 -0.24502 0.21264 12 1PX -0.18159 0.03445 0.15868 -0.15240 -0.18980 13 1PY 0.06640 -0.03634 -0.02845 0.12758 -0.04543 14 1PZ 0.00415 0.00679 0.00276 0.00472 -0.05096 15 6 H 1S 0.02798 0.12259 -0.08812 -0.15132 0.15520 16 7 C 1S 0.33374 -0.01227 -0.22572 0.25306 0.04281 17 1PX 0.00508 0.04969 -0.01040 -0.09232 0.02131 18 1PY 0.03843 -0.16466 0.12074 0.14829 -0.26745 19 1PZ 0.00864 -0.02817 0.02005 0.04427 -0.09582 20 8 H 1S 0.14072 -0.01160 -0.10748 0.14171 0.04259 21 9 C 1S 0.20195 -0.19766 0.07260 0.17143 -0.25582 22 1PX -0.01330 -0.01431 0.04189 -0.06256 0.01256 23 1PY -0.11424 0.01687 0.08338 -0.17387 0.08338 24 1PZ -0.13451 0.13494 -0.06458 -0.05575 0.08479 25 10 C 1S -0.05358 -0.17874 -0.10090 0.17001 0.28915 26 1PX 0.17256 0.10791 -0.01740 -0.12614 -0.06483 27 1PY -0.07636 -0.11937 -0.13392 -0.04522 0.03150 28 1PZ 0.18109 0.09858 0.00829 -0.08082 -0.07917 29 11 O 1S 0.42216 0.22238 0.03480 -0.15377 -0.20160 30 1PX 0.01636 0.02476 -0.00055 -0.03433 -0.02528 31 1PY 0.03453 -0.01406 -0.03166 0.00530 0.05239 32 1PZ -0.07824 -0.00182 0.01094 -0.04178 -0.09903 33 12 O 1S -0.12494 0.09981 -0.01446 -0.15701 0.22948 34 1PX -0.00816 -0.00070 0.01123 -0.01610 -0.01446 35 1PY -0.03772 0.02192 0.01128 -0.06271 0.05146 36 1PZ -0.03146 0.04871 -0.02703 -0.05344 0.12589 37 13 O 1S 0.00548 -0.06555 0.11616 -0.20708 0.22884 38 1PX -0.08113 0.10620 -0.07938 0.00682 0.06640 39 1PY -0.17664 0.27479 -0.20641 0.02332 0.09777 40 1PZ 0.02457 -0.04089 0.03468 0.01947 -0.11157 41 14 O 1S -0.08631 -0.12091 -0.18931 -0.22359 -0.23077 42 1PX 0.07782 0.19890 0.19760 0.02895 -0.03982 43 1PY 0.04620 0.17294 0.17216 -0.02228 -0.18502 44 1PZ 0.03753 0.03592 0.01914 -0.01590 -0.02564 45 15 C 1S 0.08485 0.34470 0.42887 0.26672 0.17932 46 1PX 0.00602 0.01007 0.04636 0.11483 0.16153 47 1PY -0.00095 0.02704 0.04250 0.02787 -0.00814 48 1PZ 0.00960 0.00387 0.00030 0.00002 0.00285 49 16 H 1S 0.03456 0.15216 0.20039 0.15026 0.12844 50 17 H 1S 0.03708 0.16670 0.21245 0.13535 0.07734 51 18 H 1S 0.04512 0.15026 0.18928 0.13750 0.12180 52 19 C 1S -0.20341 0.38910 -0.36518 0.28276 -0.19977 53 1PX -0.00212 0.00476 -0.01494 0.03400 -0.02789 54 1PY 0.01852 0.00434 -0.03429 0.10089 -0.13287 55 1PZ 0.01745 -0.02583 0.01557 0.02387 -0.07315 56 20 H 1S -0.08087 0.16260 -0.15758 0.14248 -0.13457 57 21 H 1S -0.09002 0.16890 -0.16723 0.14967 -0.11668 58 22 H 1S -0.09201 0.18543 -0.17971 0.14711 -0.09842 11 12 13 14 15 O O O O O Eigenvalues -- -0.74875 -0.70823 -0.66988 -0.63187 -0.63118 1 1 C 1S 0.23805 -0.20024 0.05449 -0.04327 -0.04847 2 1PX -0.14924 0.10153 0.19861 -0.19844 0.13011 3 1PY 0.01202 -0.25241 -0.13372 -0.14601 -0.08823 4 1PZ -0.04446 0.17085 0.07328 0.06511 0.11324 5 2 H 1S 0.16169 -0.27919 -0.11410 -0.06923 -0.11849 6 3 C 1S -0.08725 0.23193 -0.03746 0.06479 -0.06576 7 1PX 0.15748 0.15969 0.22508 0.07139 0.02423 8 1PY 0.23043 -0.19985 -0.08160 0.17095 0.04493 9 1PZ -0.06828 0.16726 0.03803 -0.02857 0.06083 10 4 H 1S -0.12350 0.28480 0.08877 -0.04670 -0.02770 11 5 C 1S -0.13916 -0.16820 0.03141 -0.08783 0.02512 12 1PX -0.17395 0.03157 -0.22420 -0.04970 -0.08963 13 1PY 0.15508 -0.01462 -0.19039 0.26289 0.18604 14 1PZ -0.01366 0.08219 -0.12030 0.00676 0.09194 15 6 H 1S -0.11977 -0.09248 0.18723 -0.19479 -0.10621 16 7 C 1S 0.20157 0.17299 0.03562 0.09735 -0.01788 17 1PX -0.10132 -0.23468 -0.21359 0.04356 0.31421 18 1PY -0.06627 0.10814 -0.18379 -0.06671 -0.06649 19 1PZ -0.04098 0.06777 -0.15680 -0.13590 0.08121 20 8 H 1S 0.16071 0.19885 0.18176 0.04848 -0.20985 21 9 C 1S -0.17836 -0.03721 -0.03838 -0.14992 0.02432 22 1PX -0.06305 -0.19650 -0.04889 0.09844 0.24724 23 1PY -0.11812 -0.18386 0.29179 0.10275 -0.10136 24 1PZ 0.05690 0.02124 -0.08413 -0.18518 0.10898 25 10 C 1S -0.25699 0.11483 0.03808 -0.00128 0.15060 26 1PX -0.09258 0.06224 -0.16865 0.20527 -0.03496 27 1PY -0.08466 -0.03812 -0.20575 0.04559 -0.25749 28 1PZ 0.01164 0.03037 -0.02799 0.09135 0.06835 29 11 O 1S 0.22304 -0.18495 -0.04459 -0.11375 -0.22742 30 1PX -0.00378 -0.03297 -0.10952 0.07248 -0.10930 31 1PY -0.09116 0.02815 -0.09327 0.09970 -0.00824 32 1PZ 0.14842 -0.13526 -0.05477 -0.11392 -0.29581 33 12 O 1S 0.18718 0.04409 0.00154 0.32000 -0.05008 34 1PX -0.06149 -0.13653 -0.03896 -0.00646 0.23227 35 1PY -0.03472 -0.10680 0.22046 0.25332 -0.11496 36 1PZ 0.15495 0.05529 -0.06133 0.32135 0.01666 37 13 O 1S 0.18951 0.15244 -0.10721 -0.00538 -0.00469 38 1PX 0.12512 -0.00570 -0.23563 -0.10045 0.25731 39 1PY 0.14991 0.21067 -0.07084 -0.26232 -0.00749 40 1PZ -0.21051 -0.21436 0.20146 0.03980 0.07188 41 14 O 1S 0.16686 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58 22 H 1S 0.00000 0.00000 0.84589 Gross orbital populations: 1 1 1 C 1S 1.13170 2 1PX 0.95586 3 1PY 1.07286 4 1PZ 1.09101 5 2 H 1S 0.78886 6 3 C 1S 1.11347 7 1PX 0.97572 8 1PY 1.01918 9 1PZ 0.95861 10 4 H 1S 0.82089 11 5 C 1S 1.10844 12 1PX 0.96454 13 1PY 1.04302 14 1PZ 0.94973 15 6 H 1S 0.83570 16 7 C 1S 1.12218 17 1PX 1.09797 18 1PY 0.99619 19 1PZ 1.06622 20 8 H 1S 0.80691 21 9 C 1S 1.08749 22 1PX 0.67875 23 1PY 0.82168 24 1PZ 0.77528 25 10 C 1S 1.17351 26 1PX 0.76986 27 1PY 0.72126 28 1PZ 0.75160 29 11 O 1S 1.91619 30 1PX 1.66578 31 1PY 1.72590 32 1PZ 1.19601 33 12 O 1S 1.85242 34 1PX 1.54911 35 1PY 1.75060 36 1PZ 1.33384 37 13 O 1S 1.84981 38 1PX 1.74824 39 1PY 1.33101 40 1PZ 1.51229 41 14 O 1S 1.86258 42 1PX 1.32847 43 1PY 1.34279 44 1PZ 1.87840 45 15 C 1S 1.10168 46 1PX 0.81812 47 1PY 1.12686 48 1PZ 1.14777 49 16 H 1S 0.86579 50 17 H 1S 0.83961 51 18 H 1S 0.83987 52 19 C 1S 1.10635 53 1PX 1.12979 54 1PY 0.81083 55 1PZ 1.13852 56 20 H 1S 0.84109 57 21 H 1S 0.84587 58 22 H 1S 0.84589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251427 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.788861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066988 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.820887 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.065725 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835703 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 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0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.485973 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 6.441357 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.412247 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.194444 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.865793 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839612 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839874 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 4.185476 0.000000 0.000000 0.000000 20 H 0.000000 0.841088 0.000000 0.000000 21 H 0.000000 0.000000 0.845865 0.000000 22 H 0.000000 0.000000 0.000000 0.845890 Mulliken charges: 1 1 C -0.251427 2 H 0.211139 3 C -0.066988 4 H 0.179113 5 C -0.065725 6 H 0.164297 7 C -0.282570 8 H 0.193093 9 C 0.636793 10 C 0.583769 11 O -0.503876 12 O -0.485973 13 O -0.441357 14 O -0.412247 15 C -0.194444 16 H 0.134207 17 H 0.160388 18 H 0.160126 19 C -0.185476 20 H 0.158912 21 H 0.154135 22 H 0.154110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040288 3 C 0.112125 5 C 0.098572 7 C -0.089477 9 C 0.636793 10 C 0.583769 11 O -0.503876 12 O -0.485973 13 O -0.441357 14 O -0.412247 15 C 0.260277 19 C 0.281681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5787 Y= -0.0080 Z= -4.3132 Tot= 4.3519 N-N= 4.132054458668D+02 E-N=-7.426814701845D+02 KE=-3.912581946482D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184671 -0.972711 2 O -1.125400 -0.946800 3 O -1.121973 -0.922347 4 O -1.085351 -1.031936 5 O -1.058483 -0.924289 6 O -1.002722 -0.932962 7 O -0.957130 -0.897131 8 O -0.931556 -0.893484 9 O -0.867238 -0.834807 10 O -0.813232 -0.741675 11 O -0.748754 -0.664772 12 O -0.708225 -0.666100 13 O -0.669884 -0.579012 14 O -0.631873 -0.522071 15 O -0.631179 -0.532670 16 O -0.612354 -0.498205 17 O -0.605400 -0.517020 18 O -0.594784 -0.517242 19 O -0.586663 -0.535337 20 O -0.551485 -0.492368 21 O -0.537608 -0.478890 22 O -0.518327 -0.440019 23 O -0.515152 -0.479715 24 O -0.499569 -0.451694 25 O -0.489425 -0.441963 26 O -0.481594 -0.391995 27 O -0.473660 -0.405129 28 O -0.439017 -0.409351 29 O -0.417658 -0.284898 30 O -0.407751 -0.264293 31 O -0.400932 -0.319069 32 O -0.392755 -0.286402 33 O -0.383954 -0.286551 34 V -0.054317 -0.277612 35 V -0.018846 -0.283859 36 V 0.018733 -0.254377 37 V 0.023652 -0.213482 38 V 0.048006 -0.203996 39 V 0.053625 -0.183300 40 V 0.100263 -0.195934 41 V 0.108577 -0.174384 42 V 0.125241 -0.126746 43 V 0.128072 -0.116199 44 V 0.134605 -0.118983 45 V 0.142068 -0.160173 46 V 0.161049 -0.134132 47 V 0.168561 -0.172924 48 V 0.173311 -0.176701 49 V 0.183212 -0.256870 50 V 0.184836 -0.239115 51 V 0.186051 -0.233165 52 V 0.191424 -0.238960 53 V 0.192077 -0.250862 54 V 0.193034 -0.245172 55 V 0.194388 -0.244630 56 V 0.205541 -0.266065 57 V 0.206620 -0.262713 58 V 0.209770 -0.269411 Total kinetic energy from orbitals=-3.912581946482D+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 -0.022523277 0.009671912 -0.029837897 2 1 -0.001002307 -0.001417576 0.000285420 3 6 -0.000893301 0.003548631 0.000434063 4 1 -0.001291758 0.001494520 0.000486779 5 6 0.001757147 -0.002798683 0.002013882 6 1 -0.000471595 0.000341647 -0.000037157 7 6 -0.000632706 0.001277119 -0.000837438 8 1 0.000481508 0.000186331 -0.000112768 9 6 0.000087612 -0.002282837 0.004038944 10 6 0.036517161 -0.019649353 0.199113999 11 8 0.004161484 -0.023482591 -0.141476648 12 8 0.000334990 0.000909521 -0.002282938 13 8 -0.000433095 0.000415293 -0.001146912 14 8 -0.015799923 0.036252696 -0.036342718 15 6 -0.000725464 -0.004108967 0.003398297 16 1 0.001036330 -0.000162049 -0.000099124 17 1 -0.000722758 -0.000585704 0.000582217 18 1 0.000138389 0.000653049 0.001461548 19 6 -0.000223258 -0.000241052 -0.000128691 20 1 -0.000007123 -0.000025102 0.000182841 21 1 0.000081013 0.000004345 0.000323631 22 1 0.000130930 -0.000001150 -0.000019331 ------------------------------------------------------------------- Cartesian Forces: Max 0.199113999 RMS 0.031725349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136639318 RMS 0.018174126 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 --- 0.00712 0.00985 0.01014 0.01124 0.01184 Eigenvalues --- 0.01234 0.01299 0.01916 0.01961 0.02054 Eigenvalues --- 0.02103 0.02119 0.02926 0.02944 0.07378 Eigenvalues --- 0.10174 0.10271 0.10910 0.10932 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19470 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31953 Eigenvalues --- 0.33782 0.33932 0.33984 0.34113 0.34141 Eigenvalues --- 0.34147 0.34204 0.34312 0.34389 0.34407 Eigenvalues --- 0.34425 0.35930 0.37801 0.39192 0.40338 Eigenvalues --- 0.49161 0.55021 0.57952 0.58263 1.01234 RFO step: Lambda=-7.97136295D-02 EMin= 7.11988307D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.13284222 RMS(Int)= 0.00894740 Iteration 2 RMS(Cart)= 0.01357659 RMS(Int)= 0.00495810 Iteration 3 RMS(Cart)= 0.00017243 RMS(Int)= 0.00495752 Iteration 4 RMS(Cart)= 0.00000616 RMS(Int)= 0.00495752 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00495752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07700 0.00054 0.00000 0.00103 0.00103 2.07804 R2 2.52342 0.00250 0.00000 0.00303 0.00303 2.52645 R3 2.84230 -0.01715 0.00000 -0.03454 -0.03454 2.80775 R4 2.07357 0.00189 0.00000 0.00362 0.00362 2.07720 R5 2.77491 0.00038 0.00000 0.00070 0.00070 2.77561 R6 2.07445 0.00021 0.00000 0.00040 0.00040 2.07485 R7 2.52599 -0.00029 0.00000 -0.00036 -0.00036 2.52563 R8 2.06679 0.00052 0.00000 0.00098 0.00098 2.06777 R9 2.79918 0.00150 0.00000 0.00284 0.00284 2.80202 R10 2.28148 -0.00236 0.00000 -0.00173 -0.00173 2.27975 R11 2.60722 0.00062 0.00000 0.00088 0.00088 2.60809 R12 2.55113 -0.13664 0.00000 -0.17441 -0.17441 2.37672 R13 2.71097 -0.02981 0.00000 -0.04962 -0.04962 2.66135 R14 2.74655 0.00035 0.00000 0.00062 0.00062 2.74717 R15 2.72666 0.00183 0.00000 0.00312 0.00312 2.72978 R16 2.06649 -0.00044 0.00000 -0.00084 -0.00084 2.06564 R17 2.07140 0.00062 0.00000 0.00119 0.00119 2.07259 R18 2.06988 0.00138 0.00000 0.00262 0.00262 2.07250 R19 2.07082 0.00014 0.00000 0.00027 0.00027 2.07109 R20 2.07092 0.00002 0.00000 0.00003 0.00003 2.07095 R21 2.06806 0.00003 0.00000 0.00006 0.00006 2.06812 A1 2.14388 0.00326 0.00000 0.00979 0.00976 2.15363 A2 1.99949 0.00007 0.00000 -0.00090 -0.00093 1.99856 A3 2.13980 -0.00334 0.00000 -0.00896 -0.00899 2.13081 A4 2.12141 0.00024 0.00000 0.00034 0.00034 2.12175 A5 2.15742 -0.00138 0.00000 -0.00370 -0.00370 2.15372 A6 2.00430 0.00115 0.00000 0.00341 0.00341 2.00771 A7 1.99499 -0.00125 0.00000 -0.00370 -0.00371 1.99128 A8 2.18847 0.00139 0.00000 0.00373 0.00373 2.19220 A9 2.09950 -0.00013 0.00000 0.00003 0.00003 2.09953 A10 2.13944 -0.00054 0.00000 -0.00151 -0.00151 2.13794 A11 2.16582 0.00092 0.00000 0.00245 0.00245 2.16827 A12 1.97750 -0.00038 0.00000 -0.00096 -0.00096 1.97653 A13 2.25069 -0.00039 0.00000 -0.00095 -0.00095 2.24974 A14 1.90056 -0.00017 0.00000 -0.00043 -0.00043 1.90013 A15 2.13151 0.00056 0.00000 0.00135 0.00135 2.13285 A16 1.98311 0.03423 0.00000 0.15163 0.12846 2.11158 A17 1.81639 0.02848 0.00000 0.12201 0.09977 1.91616 A18 1.87999 0.01729 0.00000 0.12593 0.09830 1.97829 A19 2.04584 -0.00089 0.00000 -0.00218 -0.00218 2.04366 A20 1.99848 0.00798 0.00000 0.01945 0.01945 2.01793 A21 1.91553 -0.00117 0.00000 -0.00392 -0.00392 1.91161 A22 1.79452 0.00148 0.00000 0.00507 0.00507 1.79959 A23 1.92740 -0.00110 0.00000 -0.00380 -0.00381 1.92360 A24 1.93872 0.00011 0.00000 0.00065 0.00065 1.93937 A25 1.94408 0.00103 0.00000 0.00328 0.00328 1.94736 A26 1.93826 -0.00039 0.00000 -0.00138 -0.00138 1.93688 A27 1.93882 -0.00006 0.00000 -0.00029 -0.00029 1.93853 A28 1.87286 0.00010 0.00000 0.00031 0.00031 1.87317 A29 1.80260 0.00000 0.00000 0.00010 0.00010 1.80270 A30 1.93854 -0.00024 0.00000 -0.00100 -0.00100 1.93754 A31 1.95238 0.00000 0.00000 0.00001 0.00001 1.95239 A32 1.95284 0.00022 0.00000 0.00096 0.00096 1.95380 D1 -3.13210 -0.00006 0.00000 0.00049 0.00051 -3.13159 D2 0.02162 -0.00082 0.00000 -0.00557 -0.00554 0.01607 D3 0.00317 -0.00194 0.00000 -0.01478 -0.01480 -0.01164 D4 -3.12631 -0.00270 0.00000 -0.02083 -0.02085 3.13603 D5 2.51965 0.02666 0.00000 0.14196 0.14889 2.66854 D6 0.47981 -0.02891 0.00000 -0.16090 -0.16778 0.31203 D7 -0.61610 0.02838 0.00000 0.15602 0.16289 -0.45320 D8 -2.65594 -0.02718 0.00000 -0.14684 -0.15377 -2.80971 D9 2.27642 0.00003 0.00000 0.00013 0.00014 2.27655 D10 -0.88820 0.00042 0.00000 0.00324 0.00324 -0.88497 D11 -0.85379 -0.00068 0.00000 -0.00553 -0.00554 -0.85933 D12 2.26477 -0.00029 0.00000 -0.00243 -0.00244 2.26234 D13 -3.12874 -0.00068 0.00000 -0.00509 -0.00509 -3.13383 D14 -0.02067 -0.00076 0.00000 -0.00576 -0.00576 -0.02643 D15 -0.01145 -0.00027 0.00000 -0.00186 -0.00186 -0.01331 D16 3.09662 -0.00035 0.00000 -0.00252 -0.00252 3.09410 D17 -1.76323 -0.00055 0.00000 -0.00496 -0.00496 -1.76819 D18 1.40948 -0.00039 0.00000 -0.00352 -0.00352 1.40596 D19 1.34761 -0.00063 0.00000 -0.00559 -0.00559 1.34203 D20 -1.76287 -0.00047 0.00000 -0.00415 -0.00415 -1.76702 D21 -3.09809 -0.00017 0.00000 -0.00136 -0.00136 -3.09945 D22 0.07207 0.00000 0.00000 0.00001 0.00001 0.07208 D23 -3.00157 0.02525 0.00000 0.09623 0.10146 -2.90011 D24 1.17125 -0.03755 0.00000 -0.20364 -0.20886 0.96239 D25 -0.55336 0.00003 0.00000 -0.00015 -0.00015 -0.55351 D26 1.56866 -0.00025 0.00000 -0.00135 -0.00135 1.56731 D27 -2.64902 0.00005 0.00000 -0.00008 -0.00008 -2.64910 D28 1.23611 0.00010 0.00000 0.00185 0.00186 1.23797 D29 -2.98287 0.00049 0.00000 0.00352 0.00352 -2.97935 D30 -0.91378 0.00035 0.00000 0.00293 0.00293 -0.91085 Item Value Threshold Converged? Maximum Force 0.136639 0.000450 NO RMS Force 0.018174 0.000300 NO Maximum Displacement 0.447199 0.001800 NO RMS Displacement 0.129191 0.001200 NO Predicted change in Energy=-4.892222D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573490 0.715807 -0.462377 2 1 0 -0.158698 -0.114102 -1.052657 3 6 0 0.135755 1.791436 -0.105446 4 1 0 -0.307022 2.599910 0.493364 5 6 0 1.541953 1.993019 -0.478703 6 1 0 1.753454 2.978968 -0.913097 7 6 0 2.526856 1.105601 -0.309271 8 1 0 3.561111 1.312551 -0.600478 9 6 0 2.351224 -0.225433 0.320086 10 6 0 -1.993417 0.538377 -0.062472 11 8 0 -2.447613 1.087277 0.973981 12 8 0 2.627546 -0.575879 1.440895 13 8 0 1.828244 -1.095688 -0.614765 14 8 0 -2.356233 -0.817254 -0.180806 15 6 0 -3.773509 -1.091454 -0.127623 16 1 0 -4.249669 -0.732861 -1.043881 17 1 0 -3.812962 -2.185659 -0.063942 18 1 0 -4.215547 -0.630136 0.763770 19 6 0 1.532498 -2.447283 -0.168577 20 1 0 2.229272 -2.764653 0.615602 21 1 0 0.499804 -2.451242 0.198198 22 1 0 1.645255 -3.043218 -1.079548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099650 0.000000 3 C 1.336939 2.148252 0.000000 4 H 2.129387 3.126985 1.099206 0.000000 5 C 2.471161 2.767958 1.468792 2.175301 0.000000 6 H 3.277151 3.639077 2.163211 2.523366 1.097965 7 C 3.128502 3.041791 2.495852 3.302733 1.336507 8 H 4.179725 4.009586 3.493917 4.220928 2.134213 9 C 3.170510 2.862957 3.026077 3.883150 2.492892 10 C 1.485799 2.184580 2.470906 2.720809 3.845526 11 O 2.390283 3.284769 2.887004 2.664804 4.341347 12 O 3.941768 3.767519 3.768870 4.426640 3.385647 13 O 3.012152 2.259026 3.385175 4.409620 3.104930 14 O 2.368065 2.466518 3.608455 4.041136 4.814793 15 C 3.690308 3.857171 4.857354 5.101796 6.155596 16 H 3.993880 4.137510 5.146326 5.386552 6.425942 17 H 4.367085 4.315386 5.604584 5.958512 6.805033 18 H 4.071803 4.474788 5.055034 5.077685 6.447750 19 C 3.811383 3.014212 4.463364 5.412592 4.451129 20 H 4.596859 3.938389 5.065637 5.935172 4.930046 21 H 3.408595 2.731389 4.269080 5.123692 4.614729 22 H 4.408401 3.440158 5.157649 6.174976 5.073004 6 7 8 9 10 6 H 0.000000 7 C 2.114772 0.000000 8 H 2.478367 1.094218 0.000000 9 C 3.485148 1.482764 2.162558 0.000000 10 C 4.551823 4.562403 5.633967 4.427828 0.000000 11 O 4.978807 5.137355 6.215660 5.017931 1.257705 12 O 4.352271 2.429114 2.933414 1.206392 4.985477 13 O 4.086248 2.329605 2.966926 1.380144 4.192885 14 O 5.642436 5.249613 6.302949 4.770881 1.408323 15 C 6.908880 6.674926 7.733013 6.201838 2.414398 16 H 7.059197 7.059808 8.086322 6.759414 2.769455 17 H 7.640643 7.147438 8.179382 6.479749 3.275838 18 H 7.174015 7.044444 8.130905 6.594173 2.643096 19 C 5.481545 3.692090 4.293969 2.417793 4.621418 20 H 5.962593 3.990340 4.458278 2.559266 5.403785 21 H 5.682763 4.125239 4.916871 2.897730 3.901528 22 H 6.025458 4.310829 4.782545 3.224481 5.205977 11 12 13 14 15 11 O 0.000000 12 O 5.361095 0.000000 13 O 5.056916 2.266015 0.000000 14 O 2.229153 5.246545 4.216123 0.000000 15 C 2.778201 6.610565 5.622896 1.444536 0.000000 16 H 3.260686 7.314017 6.103836 2.082575 1.093090 17 H 3.695074 6.807060 5.771883 2.002060 1.096766 18 H 2.473719 6.876726 6.216470 2.093868 1.096719 19 C 5.444248 2.700312 1.453739 4.216560 5.476647 20 H 6.069519 2.372860 2.111888 5.045145 6.275775 21 H 4.670142 3.096541 2.064748 3.312176 4.496264 22 H 6.166810 3.661324 2.010567 4.666322 5.837683 16 17 18 19 20 16 H 0.000000 17 H 1.805995 0.000000 18 H 1.810889 1.807438 0.000000 19 C 6.094166 5.352881 6.100107 0.000000 20 H 6.989903 6.107831 6.790714 1.095971 0.000000 21 H 5.201258 4.328880 5.086337 1.095900 1.806519 22 H 6.331600 5.617739 6.600741 1.094405 1.814444 21 22 21 H 0.000000 22 H 1.815249 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617836 -0.746947 -0.478571 2 1 0 0.216470 0.086530 -1.073091 3 6 0 -0.106809 -1.812365 -0.121948 4 1 0 0.322773 -2.624744 0.481172 5 6 0 -1.513739 -1.996951 -0.501190 6 1 0 -1.735876 -2.981340 -0.933812 7 6 0 -2.487936 -1.096490 -0.338826 8 1 0 -3.523407 -1.290982 -0.634271 9 6 0 -2.298135 0.233969 0.287625 10 6 0 2.038060 -0.586611 -0.072550 11 8 0 2.480371 -1.138338 0.967536 12 8 0 -2.575112 0.591125 1.406152 13 8 0 -1.759703 1.094775 -0.647203 14 8 0 2.418802 0.763910 -0.192974 15 6 0 3.839221 1.020052 -0.133952 16 1 0 4.314968 0.652769 -1.046977 17 1 0 3.892430 2.113838 -0.073141 18 1 0 4.271171 0.555643 0.760775 19 6 0 -1.448687 2.443730 -0.203415 20 1 0 -2.144946 2.772248 0.576619 21 1 0 -0.417735 2.435483 0.168156 22 1 0 -1.549567 3.038463 -1.116562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3786138 0.5530766 0.4423399 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 412.0016577486 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.002541 0.002091 -0.006653 Ang= -0.85 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) = -0.193413284619 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9951 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 -0.013835121 0.002019706 -0.021352761 2 1 0.000809500 -0.000069201 0.000070287 3 6 -0.000365547 0.000818588 0.000660139 4 1 -0.000625583 0.000591035 -0.000076566 5 6 0.001208223 -0.001551314 0.000933864 6 1 -0.000120299 0.000323385 -0.000144131 7 6 -0.000889825 0.000706464 -0.000348313 8 1 0.000320407 0.000143038 0.000028513 9 6 -0.000141880 -0.001212790 0.001291749 10 6 0.015983823 -0.015220568 0.110167411 11 8 0.000964729 -0.003534373 -0.065300010 12 8 0.000312897 0.000479427 -0.000779570 13 8 -0.000270151 0.000567992 -0.000289356 14 8 -0.002582516 0.018304812 -0.030019389 15 6 -0.001896415 -0.002654568 0.004224988 16 1 0.000779957 0.000076685 -0.000063358 17 1 0.000292053 0.000073672 0.000273054 18 1 -0.000047075 0.000434608 0.000562967 19 6 -0.000178723 -0.000122656 -0.000015249 20 1 0.000016704 -0.000081092 0.000095916 21 1 0.000215092 -0.000094124 0.000114136 22 1 0.000049748 0.000001272 -0.000034322 ------------------------------------------------------------------- Cartesian Forces: Max 0.110167411 RMS 0.016895136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055703535 RMS 0.008756631 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= -4.95D-02 DEPred=-4.89D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 5.0454D-01 1.4270D+00 Trust test= 1.01D+00 RLast= 4.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00712 0.00985 0.01014 0.01124 0.01184 Eigenvalues --- 0.01232 0.01300 0.01926 0.01960 0.02054 Eigenvalues --- 0.02104 0.02118 0.02926 0.02945 0.05200 Eigenvalues --- 0.10211 0.10274 0.10908 0.10923 0.15994 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16031 0.21810 Eigenvalues --- 0.21986 0.22000 0.22001 0.22005 0.24606 Eigenvalues --- 0.24992 0.25000 0.25000 0.25376 0.31934 Eigenvalues --- 0.33781 0.33931 0.33985 0.34114 0.34141 Eigenvalues --- 0.34147 0.34203 0.34312 0.34388 0.34407 Eigenvalues --- 0.34425 0.35930 0.37800 0.39158 0.39775 Eigenvalues --- 0.47053 0.49163 0.57955 0.58265 1.01233 RFO step: Lambda=-7.95164271D-03 EMin= 7.12033861D-03 Quartic linear search produced a step of 0.84928. Iteration 1 RMS(Cart)= 0.11447819 RMS(Int)= 0.02219743 Iteration 2 RMS(Cart)= 0.03293099 RMS(Int)= 0.01049955 Iteration 3 RMS(Cart)= 0.00302011 RMS(Int)= 0.01042387 Iteration 4 RMS(Cart)= 0.00007237 RMS(Int)= 0.01042384 Iteration 5 RMS(Cart)= 0.00000278 RMS(Int)= 0.01042384 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.01042384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07804 0.00032 0.00088 0.00027 0.00115 2.07918 R2 2.52645 0.00059 0.00257 -0.00198 0.00059 2.52704 R3 2.80775 -0.00725 -0.02934 0.00806 -0.02128 2.78647 R4 2.07720 0.00064 0.00308 -0.00165 0.00143 2.07863 R5 2.77561 0.00017 0.00059 -0.00012 0.00047 2.77609 R6 2.07485 0.00032 0.00034 0.00118 0.00152 2.07637 R7 2.52563 -0.00067 -0.00030 -0.00167 -0.00197 2.52366 R8 2.06777 0.00032 0.00084 0.00033 0.00116 2.06894 R9 2.80202 0.00058 0.00241 -0.00093 0.00148 2.80350 R10 2.27975 -0.00079 -0.00147 0.00061 -0.00086 2.27889 R11 2.60809 -0.00002 0.00075 -0.00123 -0.00048 2.60761 R12 2.37672 -0.05570 -0.14812 0.03742 -0.11070 2.26601 R13 2.66135 -0.01264 -0.04214 0.01001 -0.03213 2.62922 R14 2.74717 0.00030 0.00052 0.00063 0.00115 2.74832 R15 2.72978 0.00143 0.00265 0.00243 0.00508 2.73486 R16 2.06564 -0.00026 -0.00072 -0.00020 -0.00092 2.06472 R17 2.07259 -0.00007 0.00101 -0.00205 -0.00103 2.07155 R18 2.07250 0.00066 0.00223 -0.00017 0.00205 2.07455 R19 2.07109 0.00010 0.00023 0.00018 0.00040 2.07149 R20 2.07095 -0.00016 0.00003 -0.00092 -0.00090 2.07005 R21 2.06812 0.00003 0.00005 0.00009 0.00014 2.06827 A1 2.15363 0.00050 0.00829 -0.01437 -0.00611 2.14753 A2 1.99856 0.00189 -0.00079 0.02009 0.01927 2.01783 A3 2.13081 -0.00241 -0.00764 -0.00547 -0.01313 2.11768 A4 2.12175 -0.00007 0.00029 -0.00161 -0.00137 2.12038 A5 2.15372 -0.00039 -0.00315 0.00271 -0.00048 2.15324 A6 2.00771 0.00046 0.00290 -0.00121 0.00164 2.00935 A7 1.99128 -0.00055 -0.00315 0.00115 -0.00200 1.98928 A8 2.19220 0.00074 0.00317 0.00012 0.00329 2.19549 A9 2.09953 -0.00018 0.00003 -0.00133 -0.00131 2.09823 A10 2.13794 -0.00044 -0.00128 -0.00129 -0.00257 2.13537 A11 2.16827 0.00084 0.00208 0.00298 0.00506 2.17334 A12 1.97653 -0.00040 -0.00082 -0.00174 -0.00255 1.97398 A13 2.24974 -0.00043 -0.00081 -0.00177 -0.00262 2.24713 A14 1.90013 -0.00004 -0.00037 0.00022 -0.00019 1.89994 A15 2.13285 0.00046 0.00114 0.00116 0.00227 2.13512 A16 2.11158 0.01849 0.10910 0.06479 0.12034 2.23192 A17 1.91616 -0.00184 0.08473 -0.05877 -0.02779 1.88837 A18 1.97829 0.01363 0.08348 0.10954 0.13750 2.11579 A19 2.04366 -0.00024 -0.00185 0.00158 -0.00027 2.04339 A20 2.01793 0.00330 0.01652 -0.00579 0.01073 2.02866 A21 1.91161 -0.00102 -0.00333 -0.00463 -0.00797 1.90364 A22 1.79959 -0.00022 0.00430 -0.01128 -0.00699 1.79261 A23 1.92360 -0.00017 -0.00323 0.00491 0.00167 1.92527 A24 1.93937 0.00056 0.00056 0.00496 0.00549 1.94487 A25 1.94736 0.00052 0.00278 -0.00025 0.00252 1.94988 A26 1.93688 0.00023 -0.00117 0.00548 0.00431 1.94119 A27 1.93853 0.00004 -0.00024 0.00091 0.00067 1.93920 A28 1.87317 0.00021 0.00026 0.00183 0.00209 1.87526 A29 1.80270 -0.00006 0.00008 -0.00088 -0.00080 1.80190 A30 1.93754 -0.00017 -0.00085 -0.00011 -0.00096 1.93659 A31 1.95239 -0.00004 0.00001 -0.00066 -0.00065 1.95174 A32 1.95380 0.00005 0.00082 -0.00099 -0.00018 1.95362 D1 -3.13159 -0.00012 0.00043 -0.00954 -0.00908 -3.14067 D2 0.01607 -0.00024 -0.00471 0.01325 0.00856 0.02463 D3 -0.01164 -0.00109 -0.01257 0.00551 -0.00708 -0.01872 D4 3.13603 -0.00122 -0.01771 0.02830 0.01056 -3.13659 D5 2.66854 0.01960 0.12645 0.10949 0.24203 2.91056 D6 0.31203 -0.02063 -0.14249 -0.06770 -0.21623 0.09581 D7 -0.45320 0.02051 0.13834 0.09605 0.24043 -0.21277 D8 -2.80971 -0.01972 -0.13059 -0.08114 -0.21782 -3.02753 D9 2.27655 -0.00014 0.00012 -0.01017 -0.01006 2.26650 D10 -0.88497 0.00006 0.00275 -0.01374 -0.01100 -0.89596 D11 -0.85933 -0.00025 -0.00470 0.01127 0.00657 -0.85276 D12 2.26234 -0.00006 -0.00207 0.00769 0.00563 2.26797 D13 -3.13383 -0.00031 -0.00433 0.00643 0.00210 -3.13173 D14 -0.02643 -0.00039 -0.00489 0.00459 -0.00030 -0.02672 D15 -0.01331 -0.00011 -0.00158 0.00268 0.00110 -0.01220 D16 3.09410 -0.00019 -0.00214 0.00084 -0.00129 3.09280 D17 -1.76819 -0.00041 -0.00421 -0.00431 -0.00851 -1.77670 D18 1.40596 -0.00015 -0.00299 0.00968 0.00668 1.41264 D19 1.34203 -0.00048 -0.00474 -0.00599 -0.01073 1.33130 D20 -1.76702 -0.00022 -0.00353 0.00800 0.00446 -1.76255 D21 -3.09945 -0.00044 -0.00115 -0.02405 -0.02522 -3.12467 D22 0.07208 -0.00018 0.00001 -0.01112 -0.01110 0.06098 D23 -2.90011 0.01424 0.08616 -0.08712 0.00309 -2.89702 D24 0.96239 -0.02572 -0.17738 -0.23554 -0.41697 0.54542 D25 -0.55351 -0.00006 -0.00013 -0.00265 -0.00278 -0.55629 D26 1.56731 -0.00011 -0.00115 -0.00105 -0.00220 1.56510 D27 -2.64910 0.00000 -0.00007 -0.00181 -0.00188 -2.65098 D28 1.23797 0.00023 0.00158 0.00950 0.01107 1.24904 D29 -2.97935 0.00029 0.00299 0.00716 0.01017 -2.96918 D30 -0.91085 0.00037 0.00249 0.00966 0.01214 -0.89871 Item Value Threshold Converged? Maximum Force 0.055704 0.000450 NO RMS Force 0.008757 0.000300 NO Maximum Displacement 0.482800 0.001800 NO RMS Displacement 0.129502 0.001200 NO Predicted change in Energy=-2.834426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595208 0.665936 -0.375921 2 1 0 -0.189655 -0.166265 -0.970509 3 6 0 0.117299 1.753295 -0.062511 4 1 0 -0.313866 2.570307 0.534569 5 6 0 1.502791 1.965924 -0.502155 6 1 0 1.678864 2.946836 -0.964870 7 6 0 2.508859 1.099168 -0.360642 8 1 0 3.525180 1.320481 -0.702363 9 6 0 2.392477 -0.223231 0.301646 10 6 0 -1.986200 0.501552 0.084926 11 8 0 -2.569403 1.146679 0.910504 12 8 0 2.737661 -0.544569 1.411543 13 8 0 1.852684 -1.124285 -0.593240 14 8 0 -2.411636 -0.776117 -0.264844 15 6 0 -3.835599 -1.021117 -0.182579 16 1 0 -4.337358 -0.485350 -0.991884 17 1 0 -3.901821 -2.106743 -0.319428 18 1 0 -4.217705 -0.720624 0.801737 19 6 0 1.639245 -2.482149 -0.118083 20 1 0 2.394293 -2.763587 0.625096 21 1 0 0.632169 -2.525518 0.310722 22 1 0 1.721740 -3.082536 -1.029463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100257 0.000000 3 C 1.337252 2.145551 0.000000 4 H 2.129502 3.125623 1.099963 0.000000 5 C 2.471337 2.762238 1.469042 2.177227 0.000000 6 H 3.274259 3.630811 2.162701 2.522116 1.098770 7 C 3.134191 3.042241 2.497263 3.306574 1.335464 8 H 4.184805 4.010276 3.494337 4.222599 2.132309 9 C 3.189981 2.879067 3.035737 3.896461 2.496005 10 C 1.474537 2.188035 2.452204 2.697893 3.829113 11 O 2.404880 3.305334 2.921149 2.693602 4.387428 12 O 3.970941 3.792949 3.784086 4.447849 3.389649 13 O 3.040443 2.287200 3.402014 4.428985 3.111289 14 O 2.321910 2.409790 3.582510 4.029672 4.785169 15 C 3.658368 3.826815 4.830857 5.080869 6.125598 16 H 3.963402 4.160014 5.071413 5.277839 6.352631 17 H 4.315626 4.239050 5.578461 5.956302 6.769774 18 H 4.053629 4.435467 5.065517 5.112883 6.453042 19 C 3.869070 3.071616 4.500933 5.455998 4.466709 20 H 4.658409 3.996101 5.104873 5.982704 4.943051 21 H 3.487594 2.807672 4.325810 5.187728 4.646698 22 H 4.454931 3.487340 5.185989 6.208424 5.080644 6 7 8 9 10 6 H 0.000000 7 C 2.113731 0.000000 8 H 2.474434 1.094834 0.000000 9 C 3.487497 1.483547 2.161966 0.000000 10 C 4.529258 4.556449 5.627236 4.443545 0.000000 11 O 4.980499 5.235152 6.306782 5.183398 1.199122 12 O 4.354113 2.427934 2.926978 1.205936 5.016886 13 O 4.091741 2.329895 2.964124 1.379890 4.223776 14 O 5.575178 5.266607 6.311334 4.868891 1.391321 15 C 6.838562 6.691745 7.741726 6.297620 2.410468 16 H 6.926439 7.055483 8.072444 6.858032 2.767930 17 H 7.556408 7.167732 8.188581 6.599359 3.261335 18 H 7.165242 7.064661 8.147435 6.647706 2.643321 19 C 5.494770 3.693359 4.284639 2.417900 4.699738 20 H 5.970658 3.988193 4.440796 2.560865 5.490140 21 H 5.715712 4.136550 4.918085 2.898153 4.008739 22 H 6.029870 4.307380 4.769271 3.224494 5.276018 11 12 13 14 15 11 O 0.000000 12 O 5.592521 0.000000 13 O 5.193590 2.266806 0.000000 14 O 2.259088 5.420254 4.291095 0.000000 15 C 2.738142 6.780565 5.704020 1.447225 0.000000 16 H 3.067289 7.472340 6.235686 2.078831 1.092604 17 H 3.724624 7.037001 5.844188 1.998548 1.096219 18 H 2.493101 6.984267 6.241677 2.098228 1.097807 19 C 5.651469 2.701942 1.454347 4.397923 5.666806 20 H 6.325339 2.379168 2.113053 5.276266 6.519209 21 H 4.908649 3.093390 2.066461 3.557587 4.739991 22 H 6.329585 3.664953 2.010518 4.794686 5.987543 16 17 18 19 20 16 H 0.000000 17 H 1.808536 0.000000 18 H 1.812939 1.810558 0.000000 19 C 6.361645 5.557417 6.184893 0.000000 20 H 7.288354 6.400361 6.922674 1.096184 0.000000 21 H 5.527682 4.596687 5.198078 1.095426 1.805710 22 H 6.592379 5.751588 6.648980 1.094479 1.814282 21 22 21 H 0.000000 22 H 1.814809 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658837 -0.673453 -0.391646 2 1 0 0.244386 0.154034 -0.986676 3 6 0 -0.037478 -1.774354 -0.089310 4 1 0 0.402291 -2.586220 0.508513 5 6 0 -1.414887 -2.009239 -0.542807 6 1 0 -1.569491 -2.991127 -1.011089 7 6 0 -2.437204 -1.160732 -0.407281 8 1 0 -3.446277 -1.398280 -0.759425 9 6 0 -2.350100 0.160717 0.261371 10 6 0 2.042389 -0.486799 0.082912 11 8 0 2.629036 -1.125114 0.911340 12 8 0 -2.711178 0.471359 1.369255 13 8 0 -1.817791 1.074762 -0.624780 14 8 0 2.448708 0.799534 -0.257716 15 6 0 3.867348 1.068947 -0.161088 16 1 0 4.385908 0.545381 -0.967784 17 1 0 3.915889 2.156123 -0.292953 18 1 0 4.245442 0.771046 0.825563 19 6 0 -1.632522 2.434142 -0.142194 20 1 0 -2.399266 2.699284 0.594978 21 1 0 -0.630400 2.493249 0.296228 22 1 0 -1.716978 3.036800 -1.051893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4044978 0.5332607 0.4295957 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 410.9066542607 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.005314 0.001910 -0.015229 Ang= -1.86 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) = -0.219064246976 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9944 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 0.000389767 0.001046325 -0.008737901 2 1 0.000259428 0.000069452 -0.000013931 3 6 0.000781613 0.000986582 -0.000231406 4 1 0.000142512 0.000049060 0.000204286 5 6 0.000073235 0.000204696 0.000434313 6 1 -0.000081182 0.000105964 -0.000169830 7 6 -0.000499039 -0.000174387 0.000242298 8 1 0.000217882 -0.000046422 0.000025865 9 6 0.000724852 -0.000426878 -0.000885690 10 6 0.019139560 -0.024306388 0.016083306 11 8 -0.016928991 0.015835963 0.001059345 12 8 -0.000156569 -0.000011438 0.000420309 13 8 -0.000460781 0.000238332 0.000440535 14 8 -0.002491159 0.008637465 -0.012475499 15 6 -0.001004979 -0.003214308 0.004191374 16 1 0.000035116 0.000379602 0.000147254 17 1 -0.000263322 -0.000075024 0.000091636 18 1 0.000014233 0.000383718 -0.000707866 19 6 -0.000134266 0.000213501 0.000069080 20 1 0.000013790 0.000082950 -0.000033546 21 1 0.000230198 0.000004389 -0.000050146 22 1 -0.000001898 0.000016844 -0.000103787 ------------------------------------------------------------------- Cartesian Forces: Max 0.024306388 RMS 0.005644638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017482644 RMS 0.003024920 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 DE= -2.57D-02 DEPred=-2.83D-02 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-01 DXNew= 8.4853D-01 1.9795D+00 Trust test= 9.05D-01 RLast= 6.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00712 0.00985 0.01014 0.01124 0.01175 Eigenvalues --- 0.01184 0.01307 0.01909 0.01960 0.02053 Eigenvalues --- 0.02104 0.02119 0.02920 0.02931 0.03685 Eigenvalues --- 0.10247 0.10263 0.10905 0.10970 0.15986 Eigenvalues --- 0.15995 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16028 0.21883 Eigenvalues --- 0.22001 0.22002 0.22003 0.22958 0.24548 Eigenvalues --- 0.24984 0.25000 0.25000 0.25259 0.32182 Eigenvalues --- 0.33781 0.33931 0.33985 0.34114 0.34141 Eigenvalues --- 0.34147 0.34206 0.34312 0.34388 0.34407 Eigenvalues --- 0.34427 0.35930 0.37802 0.39089 0.39803 Eigenvalues --- 0.49156 0.52561 0.57957 0.58295 1.01234 RFO step: Lambda=-8.97071110D-03 EMin= 7.11652792D-03 Quartic linear search produced a step of 0.35028. Iteration 1 RMS(Cart)= 0.07000059 RMS(Int)= 0.02254219 Iteration 2 RMS(Cart)= 0.04153259 RMS(Int)= 0.00659084 Iteration 3 RMS(Cart)= 0.00323838 RMS(Int)= 0.00635483 Iteration 4 RMS(Cart)= 0.00001825 RMS(Int)= 0.00635482 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00635482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07918 0.00005 0.00040 -0.00040 0.00000 2.07919 R2 2.52704 0.00155 0.00021 0.00250 0.00270 2.52974 R3 2.78647 0.00430 -0.00745 0.03317 0.02572 2.81219 R4 2.07863 0.00009 0.00050 -0.00109 -0.00059 2.07804 R5 2.77609 -0.00016 0.00017 -0.00089 -0.00072 2.77536 R6 2.07637 0.00015 0.00053 0.00009 0.00063 2.07700 R7 2.52366 0.00003 -0.00069 0.00065 -0.00004 2.52362 R8 2.06894 0.00018 0.00041 0.00012 0.00053 2.06946 R9 2.80350 -0.00019 0.00052 -0.00192 -0.00140 2.80210 R10 2.27889 0.00035 -0.00030 0.00113 0.00083 2.27972 R11 2.60761 -0.00043 -0.00017 -0.00129 -0.00146 2.60615 R12 2.26601 0.01748 -0.03878 0.11819 0.07941 2.34542 R13 2.62922 -0.00228 -0.01125 0.01506 0.00381 2.63303 R14 2.74832 -0.00035 0.00040 -0.00167 -0.00127 2.74705 R15 2.73486 0.00184 0.00178 0.00396 0.00574 2.74060 R16 2.06472 0.00006 -0.00032 0.00071 0.00039 2.06511 R17 2.07155 0.00008 -0.00036 0.00020 -0.00017 2.07139 R18 2.07455 -0.00053 0.00072 -0.00332 -0.00260 2.07195 R19 2.07149 -0.00003 0.00014 -0.00031 -0.00017 2.07132 R20 2.07005 -0.00023 -0.00031 -0.00067 -0.00098 2.06907 R21 2.06827 0.00008 0.00005 0.00024 0.00029 2.06855 A1 2.14753 -0.00024 -0.00214 -0.00375 -0.00590 2.14163 A2 2.01783 0.00031 0.00675 -0.00196 0.00479 2.02262 A3 2.11768 -0.00007 -0.00460 0.00577 0.00117 2.11885 A4 2.12038 0.00013 -0.00048 0.00138 0.00088 2.12126 A5 2.15324 0.00002 -0.00017 0.00149 0.00130 2.15454 A6 2.00935 -0.00015 0.00058 -0.00267 -0.00211 2.00724 A7 1.98928 0.00011 -0.00070 0.00225 0.00154 1.99083 A8 2.19549 -0.00038 0.00115 -0.00423 -0.00309 2.19240 A9 2.09823 0.00028 -0.00046 0.00212 0.00165 2.09988 A10 2.13537 0.00016 -0.00090 0.00241 0.00150 2.13687 A11 2.17334 -0.00007 0.00177 -0.00239 -0.00063 2.17271 A12 1.97398 -0.00009 -0.00089 0.00021 -0.00069 1.97328 A13 2.24713 0.00012 -0.00092 0.00203 0.00093 2.24806 A14 1.89994 -0.00027 -0.00007 -0.00073 -0.00098 1.89896 A15 2.13512 0.00017 0.00079 0.00037 0.00097 2.13610 A16 2.23192 0.00554 0.04215 0.02397 0.03269 2.26461 A17 1.88837 -0.00070 -0.00973 0.03473 -0.00839 1.87998 A18 2.11579 -0.00027 0.04816 0.00671 0.02150 2.13730 A19 2.04339 -0.00008 -0.00010 0.00034 0.00024 2.04363 A20 2.02866 0.00176 0.00376 0.00027 0.00402 2.03269 A21 1.90364 -0.00042 -0.00279 -0.00078 -0.00358 1.90006 A22 1.79261 0.00070 -0.00245 0.00663 0.00417 1.79678 A23 1.92527 -0.00004 0.00059 0.00006 0.00064 1.92591 A24 1.94487 0.00017 0.00192 0.00080 0.00272 1.94758 A25 1.94988 -0.00047 0.00088 -0.00765 -0.00678 1.94310 A26 1.94119 0.00014 0.00151 0.00209 0.00359 1.94478 A27 1.93920 -0.00013 0.00023 -0.00113 -0.00089 1.93831 A28 1.87526 0.00006 0.00073 -0.00009 0.00064 1.87590 A29 1.80190 -0.00009 -0.00028 -0.00053 -0.00081 1.80109 A30 1.93659 0.00002 -0.00033 0.00079 0.00045 1.93704 A31 1.95174 0.00007 -0.00023 0.00066 0.00043 1.95217 A32 1.95362 0.00005 -0.00006 0.00014 0.00008 1.95370 D1 -3.14067 0.00023 -0.00318 0.01082 0.00765 -3.13303 D2 0.02463 -0.00001 0.00300 0.00037 0.00337 0.02801 D3 -0.01872 0.00005 -0.00248 0.01451 0.01203 -0.00669 D4 -3.13659 -0.00019 0.00370 0.00406 0.00775 -3.12884 D5 2.91056 0.00761 0.08478 0.12554 0.21029 3.12085 D6 0.09581 -0.00745 -0.07574 -0.09569 -0.17138 -0.07557 D7 -0.21277 0.00777 0.08422 0.12213 0.20630 -0.00647 D8 -3.02753 -0.00728 -0.07630 -0.09909 -0.17536 3.08029 D9 2.26650 0.00008 -0.00352 0.00793 0.00440 2.27090 D10 -0.89596 0.00031 -0.00385 0.01573 0.01187 -0.88409 D11 -0.85276 -0.00015 0.00230 -0.00196 0.00035 -0.85241 D12 2.26797 0.00008 0.00197 0.00584 0.00781 2.27578 D13 -3.13173 -0.00023 0.00074 -0.00685 -0.00612 -3.13785 D14 -0.02672 -0.00008 -0.00010 0.00111 0.00101 -0.02572 D15 -0.01220 0.00001 0.00039 0.00139 0.00177 -0.01043 D16 3.09280 0.00016 -0.00045 0.00935 0.00890 3.10171 D17 -1.77670 -0.00002 -0.00298 0.00532 0.00235 -1.77435 D18 1.41264 -0.00059 0.00234 -0.03462 -0.03228 1.38036 D19 1.33130 0.00012 -0.00376 0.01269 0.00893 1.34023 D20 -1.76255 -0.00045 0.00156 -0.02726 -0.02570 -1.78826 D21 -3.12467 0.00008 -0.00884 0.01540 0.00656 -3.11811 D22 0.06098 -0.00044 -0.00389 -0.02153 -0.02541 0.03558 D23 -2.89702 0.00288 0.00108 -0.08062 -0.08120 -2.97823 D24 0.54542 -0.01229 -0.14605 -0.28762 -0.43201 0.11341 D25 -0.55629 -0.00005 -0.00097 -0.00193 -0.00290 -0.55919 D26 1.56510 -0.00006 -0.00077 -0.00170 -0.00247 1.56263 D27 -2.65098 -0.00002 -0.00066 -0.00184 -0.00249 -2.65347 D28 1.24904 -0.00023 0.00388 0.00190 0.00578 1.25482 D29 -2.96918 0.00014 0.00356 0.00589 0.00945 -2.95973 D30 -0.89871 0.00066 0.00425 0.01195 0.01620 -0.88251 Item Value Threshold Converged? Maximum Force 0.017483 0.000450 NO RMS Force 0.003025 0.000300 NO Maximum Displacement 0.348622 0.001800 NO RMS Displacement 0.089577 0.001200 NO Predicted change in Energy=-8.464663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568441 0.624122 -0.333683 2 1 0 -0.151492 -0.210118 -0.917435 3 6 0 0.131490 1.729421 -0.049988 4 1 0 -0.301836 2.548529 0.542062 5 6 0 1.506360 1.958008 -0.513062 6 1 0 1.661483 2.935226 -0.991605 7 6 0 2.523827 1.103244 -0.380587 8 1 0 3.532009 1.329477 -0.743438 9 6 0 2.430580 -0.215388 0.291150 10 6 0 -1.965842 0.446752 0.146308 11 8 0 -2.671450 1.203095 0.832240 12 8 0 2.792263 -0.526641 1.399142 13 8 0 1.849763 -1.116231 -0.576662 14 8 0 -2.443877 -0.753873 -0.374623 15 6 0 -3.859480 -1.016118 -0.199823 16 1 0 -4.425644 -0.353539 -0.859124 17 1 0 -3.954344 -2.064943 -0.503911 18 1 0 -4.146555 -0.875621 0.848988 19 6 0 1.643063 -2.468960 -0.086185 20 1 0 2.425429 -2.753145 0.626952 21 1 0 0.654326 -2.501186 0.383043 22 1 0 1.683179 -3.074024 -0.997506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100259 0.000000 3 C 1.338682 2.143445 0.000000 4 H 2.131044 3.124559 1.099651 0.000000 5 C 2.473101 2.759123 1.468659 2.175218 0.000000 6 H 3.278204 3.631193 2.163674 2.521168 1.099100 7 C 3.129517 3.028276 2.494930 3.305223 1.335444 8 H 4.180802 3.996098 3.493473 4.223382 2.133395 9 C 3.176368 2.850929 3.030590 3.894649 2.494913 10 C 1.488147 2.203383 2.466287 2.709798 3.843807 11 O 2.473305 3.377681 2.985267 2.740341 4.453519 12 O 3.952375 3.759309 3.777501 4.445751 3.388739 13 O 2.989244 2.223103 3.365648 4.394472 3.094013 14 O 2.327619 2.417715 3.592305 4.041598 4.793521 15 C 3.679571 3.861836 4.846470 5.090573 6.142946 16 H 4.013717 4.276955 5.075518 5.233652 6.375867 17 H 4.327169 4.251243 5.594398 5.976538 6.782589 18 H 4.055964 4.418561 5.088818 5.157604 6.468391 19 C 3.810402 3.002294 4.462351 5.417797 4.449602 20 H 4.614326 3.936069 5.080729 5.962627 4.933486 21 H 3.431677 2.754919 4.284730 5.141902 4.627459 22 H 4.380267 3.402115 5.136012 6.158218 5.058389 6 7 8 9 10 6 H 0.000000 7 C 2.114980 0.000000 8 H 2.477677 1.095113 0.000000 9 C 3.487598 1.482807 2.161047 0.000000 10 C 4.543659 4.567902 5.638902 4.448363 0.000000 11 O 5.010090 5.335900 6.401690 5.323118 1.241145 12 O 4.356473 2.428172 2.929683 1.206374 5.015641 13 O 4.077000 2.327848 2.973088 1.379117 4.186221 14 O 5.553747 5.303490 6.339367 4.949096 1.393337 15 C 6.835281 6.728371 7.773765 6.359801 2.417780 16 H 6.920017 7.116625 8.134504 6.953417 2.775244 17 H 7.535055 7.212442 8.223438 6.694791 3.268874 18 H 7.186351 7.065534 8.146080 6.633686 2.645362 19 C 5.479540 3.690943 4.292810 2.416848 4.645388 20 H 5.963296 3.987048 4.446379 2.559882 5.454688 21 H 5.697245 4.131596 4.921788 2.896273 3.951160 22 H 6.009292 4.305444 4.782629 3.223514 5.198031 11 12 13 14 15 11 O 0.000000 12 O 5.758952 0.000000 13 O 5.273106 2.267096 0.000000 14 O 2.310419 5.533086 4.313637 0.000000 15 C 2.720566 6.858714 5.722541 1.450261 0.000000 16 H 2.891542 7.564913 6.327892 2.079040 1.092809 17 H 3.756487 7.176678 5.881582 2.004278 1.096131 18 H 2.548976 6.969337 6.168160 2.100276 1.096428 19 C 5.739558 2.701752 1.453674 4.441599 5.692244 20 H 6.455398 2.384988 2.111768 5.358207 6.572739 21 H 4.998426 3.082542 2.065963 3.636760 4.787441 22 H 6.372167 3.669217 2.009431 4.775319 5.965931 16 17 18 19 20 16 H 0.000000 17 H 1.810305 0.000000 18 H 1.807790 1.811565 0.000000 19 C 6.473148 5.627494 6.077249 0.000000 20 H 7.409705 6.515672 6.838521 1.096094 0.000000 21 H 5.653446 4.713474 5.089992 1.094905 1.805487 22 H 6.688640 5.748352 6.498332 1.094631 1.814597 21 22 21 H 0.000000 22 H 1.814552 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632934 -0.628890 -0.335812 2 1 0 0.209746 0.199695 -0.923118 3 6 0 -0.050515 -1.748246 -0.067464 4 1 0 0.388627 -2.561428 0.528457 5 6 0 -1.413256 -2.000745 -0.553404 6 1 0 -1.542283 -2.978791 -1.037967 7 6 0 -2.448621 -1.165755 -0.434154 8 1 0 -3.446433 -1.409419 -0.813985 9 6 0 -2.390968 0.151713 0.243837 10 6 0 2.018893 -0.427243 0.167217 11 8 0 2.727552 -1.172936 0.861613 12 8 0 -2.776122 0.451716 1.347011 13 8 0 -1.813405 1.066738 -0.611215 14 8 0 2.482514 0.784202 -0.341550 15 6 0 3.889952 1.072264 -0.143066 16 1 0 4.478961 0.423050 -0.795616 17 1 0 3.969910 2.123884 -0.441734 18 1 0 4.162810 0.933008 0.909698 19 6 0 -1.640076 2.421147 -0.112512 20 1 0 -2.438960 2.687764 0.589003 21 1 0 -0.659752 2.470051 0.372657 22 1 0 -1.676993 3.028970 -1.022130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4241851 0.5228304 0.4231482 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 409.9814431344 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001683 0.000709 -0.000847 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222364569807 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007826503 -0.001245825 0.006950058 2 1 -0.001371028 0.000074508 -0.000191241 3 6 -0.001467581 -0.000672605 0.000584359 4 1 -0.000261540 0.000124703 0.000257231 5 6 -0.000292090 0.000096618 -0.000810836 6 1 0.000028019 0.000057627 0.000185856 7 6 0.000874272 -0.000306253 -0.000593926 8 1 0.000119381 0.000282014 0.000204617 9 6 -0.001524747 0.000822387 0.001538329 10 6 -0.021178843 0.021681185 0.012523869 11 8 0.028167502 -0.033740608 -0.027979143 12 8 0.000714746 -0.000354971 -0.000706651 13 8 0.000405319 -0.000502244 -0.000173117 14 8 0.003632193 0.014273565 0.006226178 15 6 -0.000256301 -0.001846963 0.002382143 16 1 -0.000313017 0.000719672 0.000156556 17 1 0.000488824 0.000295278 -0.000037979 18 1 -0.000102862 0.000675924 -0.000471283 19 6 -0.000003322 -0.000122348 -0.000031038 20 1 0.000018996 -0.000067226 0.000028985 21 1 0.000153810 -0.000112943 0.000037232 22 1 -0.000005228 -0.000131496 -0.000080197 ------------------------------------------------------------------- Cartesian Forces: Max 0.033740608 RMS 0.007960067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052037832 RMS 0.006250259 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= -3.30D-03 DEPred=-8.46D-03 R= 3.90D-01 Trust test= 3.90D-01 RLast= 5.94D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00710 0.00980 0.00987 0.01015 0.01125 Eigenvalues --- 0.01184 0.01308 0.01898 0.01959 0.02055 Eigenvalues --- 0.02104 0.02120 0.02925 0.02933 0.05258 Eigenvalues --- 0.10266 0.10273 0.10908 0.10946 0.15983 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16031 0.21930 Eigenvalues --- 0.22001 0.22003 0.22058 0.23076 0.24949 Eigenvalues --- 0.24999 0.25000 0.25002 0.25441 0.32533 Eigenvalues --- 0.33781 0.33931 0.33985 0.34115 0.34141 Eigenvalues --- 0.34147 0.34204 0.34312 0.34388 0.34407 Eigenvalues --- 0.34428 0.35931 0.37802 0.39105 0.40504 Eigenvalues --- 0.49158 0.57941 0.58202 0.78419 1.01237 RFO step: Lambda=-3.52108666D-03 EMin= 7.09597816D-03 Quartic linear search produced a step of -0.32178. Iteration 1 RMS(Cart)= 0.09223868 RMS(Int)= 0.00388092 Iteration 2 RMS(Cart)= 0.00668642 RMS(Int)= 0.00120321 Iteration 3 RMS(Cart)= 0.00001362 RMS(Int)= 0.00120318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07919 -0.00047 0.00000 -0.00063 -0.00063 2.07856 R2 2.52974 -0.00129 -0.00087 0.00087 0.00000 2.52974 R3 2.81219 -0.01237 -0.00828 -0.01432 -0.02260 2.78959 R4 2.07804 0.00033 0.00019 0.00089 0.00108 2.07912 R5 2.77536 0.00053 0.00023 0.00060 0.00083 2.77619 R6 2.07700 -0.00003 -0.00020 0.00052 0.00031 2.07731 R7 2.52362 0.00091 0.00001 0.00076 0.00077 2.52439 R8 2.06946 0.00010 -0.00017 0.00075 0.00058 2.07004 R9 2.80210 0.00071 0.00045 0.00093 0.00138 2.80348 R10 2.27972 -0.00034 -0.00027 -0.00003 -0.00029 2.27942 R11 2.60615 0.00051 0.00047 -0.00018 0.00029 2.60644 R12 2.34542 -0.05204 -0.02555 -0.04353 -0.06908 2.27634 R13 2.63303 -0.01643 -0.00123 -0.03274 -0.03396 2.59906 R14 2.74705 0.00037 0.00041 -0.00004 0.00037 2.74742 R15 2.74060 0.00045 -0.00185 0.00519 0.00334 2.74394 R16 2.06511 0.00050 -0.00012 0.00096 0.00083 2.06594 R17 2.07139 -0.00031 0.00005 -0.00056 -0.00051 2.07088 R18 2.07195 -0.00034 0.00084 -0.00172 -0.00088 2.07107 R19 2.07132 0.00005 0.00005 0.00005 0.00011 2.07142 R20 2.06907 -0.00012 0.00032 -0.00090 -0.00058 2.06849 R21 2.06855 0.00014 -0.00009 0.00045 0.00036 2.06891 A1 2.14163 0.00204 0.00190 0.00426 0.00611 2.14774 A2 2.02262 -0.00030 -0.00154 0.00223 0.00065 2.02327 A3 2.11885 -0.00173 -0.00038 -0.00626 -0.00667 2.11217 A4 2.12126 -0.00064 -0.00028 -0.00152 -0.00182 2.11945 A5 2.15454 0.00090 -0.00042 0.00274 0.00231 2.15685 A6 2.00724 -0.00027 0.00068 -0.00134 -0.00067 2.00657 A7 1.99083 -0.00094 -0.00050 -0.00237 -0.00287 1.98795 A8 2.19240 0.00186 0.00099 0.00397 0.00496 2.19736 A9 2.09988 -0.00092 -0.00053 -0.00165 -0.00218 2.09770 A10 2.13687 -0.00099 -0.00048 -0.00244 -0.00293 2.13393 A11 2.17271 0.00168 0.00020 0.00494 0.00513 2.17784 A12 1.97328 -0.00069 0.00022 -0.00262 -0.00240 1.97088 A13 2.24806 -0.00011 -0.00030 -0.00031 -0.00091 2.24715 A14 1.89896 0.00070 0.00032 0.00070 0.00072 1.89968 A15 2.13610 -0.00060 -0.00031 -0.00083 -0.00145 2.13465 A16 2.26461 0.00045 -0.01052 0.01737 0.01312 2.27773 A17 1.87998 0.00489 0.00270 -0.01291 -0.00393 1.87605 A18 2.13730 -0.00517 -0.00692 -0.00729 -0.00793 2.12937 A19 2.04363 0.00018 -0.00008 0.00025 0.00017 2.04380 A20 2.03269 -0.00210 -0.00129 0.00104 -0.00026 2.03243 A21 1.90006 -0.00005 0.00115 -0.00389 -0.00274 1.89732 A22 1.79678 -0.00048 -0.00134 0.00161 0.00027 1.79705 A23 1.92591 0.00002 -0.00021 -0.00018 -0.00038 1.92553 A24 1.94758 0.00050 -0.00087 0.00452 0.00365 1.95123 A25 1.94310 -0.00060 0.00218 -0.00693 -0.00475 1.93835 A26 1.94478 0.00061 -0.00115 0.00533 0.00418 1.94896 A27 1.93831 0.00002 0.00029 -0.00052 -0.00023 1.93808 A28 1.87590 0.00020 -0.00021 0.00136 0.00116 1.87705 A29 1.80109 0.00007 0.00026 -0.00027 -0.00001 1.80108 A30 1.93704 -0.00013 -0.00014 -0.00041 -0.00056 1.93648 A31 1.95217 -0.00008 -0.00014 -0.00012 -0.00026 1.95191 A32 1.95370 -0.00006 -0.00003 0.00003 0.00001 1.95370 D1 -3.13303 -0.00025 -0.00246 -0.00446 -0.00693 -3.13996 D2 0.02801 0.00016 -0.00109 0.00360 0.00250 0.03051 D3 -0.00669 0.00032 -0.00387 0.01435 0.01049 0.00380 D4 -3.12884 0.00073 -0.00249 0.02241 0.01993 -3.10891 D5 3.12085 -0.00106 -0.06767 0.06704 -0.00099 3.11986 D6 -0.07557 0.00218 0.05515 0.00715 0.06263 -0.01295 D7 -0.00647 -0.00161 -0.06638 0.04943 -0.01728 -0.02375 D8 3.08029 0.00163 0.05643 -0.01046 0.04634 3.12662 D9 2.27090 -0.00024 -0.00142 -0.00677 -0.00819 2.26271 D10 -0.88409 -0.00060 -0.00382 -0.01103 -0.01485 -0.89894 D11 -0.85241 0.00015 -0.00011 0.00081 0.00070 -0.85171 D12 2.27578 -0.00021 -0.00251 -0.00344 -0.00595 2.26983 D13 -3.13785 0.00035 0.00197 0.00528 0.00725 -3.13060 D14 -0.02572 -0.00003 -0.00032 -0.00035 -0.00067 -0.02639 D15 -0.01043 -0.00002 -0.00057 0.00078 0.00021 -0.01022 D16 3.10171 -0.00040 -0.00286 -0.00485 -0.00771 3.09400 D17 -1.77435 -0.00056 -0.00076 -0.02085 -0.02160 -1.79595 D18 1.38036 0.00105 0.01039 0.01747 0.02786 1.40821 D19 1.34023 -0.00092 -0.00287 -0.02602 -0.02889 1.31133 D20 -1.78826 0.00069 0.00827 0.01230 0.02056 -1.76769 D21 -3.11811 -0.00119 -0.00211 -0.03643 -0.03853 3.12654 D22 0.03558 0.00029 0.00818 -0.00107 0.00710 0.04268 D23 -2.97823 -0.00371 0.02613 -0.22299 -0.19614 3.10882 D24 0.11341 -0.00058 0.13901 -0.27660 -0.13831 -0.02489 D25 -0.55919 -0.00006 0.00093 -0.00428 -0.00335 -0.56254 D26 1.56263 -0.00008 0.00080 -0.00423 -0.00344 1.55920 D27 -2.65347 -0.00002 0.00080 -0.00373 -0.00293 -2.65640 D28 1.25482 -0.00030 -0.00186 0.00405 0.00219 1.25701 D29 -2.95973 0.00001 -0.00304 0.00832 0.00528 -2.95445 D30 -0.88251 0.00047 -0.00521 0.01534 0.01013 -0.87239 Item Value Threshold Converged? Maximum Force 0.052038 0.000450 NO RMS Force 0.006250 0.000300 NO Maximum Displacement 0.299760 0.001800 NO RMS Displacement 0.093175 0.001200 NO Predicted change in Energy=-3.105231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600644 0.660229 -0.394538 2 1 0 -0.190118 -0.177189 -0.977664 3 6 0 0.114121 1.745234 -0.072135 4 1 0 -0.323292 2.567180 0.514008 5 6 0 1.506880 1.954419 -0.490118 6 1 0 1.690451 2.934200 -0.953495 7 6 0 2.510996 1.087841 -0.331076 8 1 0 3.532697 1.310334 -0.657518 9 6 0 2.390963 -0.234259 0.331132 10 6 0 -2.010583 0.526764 0.021865 11 8 0 -2.706899 1.262563 0.673614 12 8 0 2.738688 -0.557685 1.439938 13 8 0 1.861942 -1.136482 -0.568044 14 8 0 -2.475007 -0.671050 -0.469238 15 6 0 -3.843915 -1.020389 -0.133909 16 1 0 -4.519615 -0.376005 -0.702585 17 1 0 -3.915592 -2.066623 -0.451982 18 1 0 -4.011154 -0.912756 0.943858 19 6 0 1.684624 -2.504036 -0.107503 20 1 0 2.458329 -2.778148 0.618988 21 1 0 0.687043 -2.575743 0.337281 22 1 0 1.764899 -3.090313 -1.028627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099926 0.000000 3 C 1.338681 2.146685 0.000000 4 H 2.130455 3.126401 1.100223 0.000000 5 C 2.475019 2.767898 1.469097 2.175609 0.000000 6 H 3.276048 3.635639 2.162233 2.518617 1.099267 7 C 3.141526 3.051950 2.498845 3.306932 1.335852 8 H 4.192410 4.021762 3.495493 4.221467 2.132323 9 C 3.205685 2.894509 3.043850 3.904956 2.499273 10 C 1.476189 2.192875 2.451096 2.693038 3.830519 11 O 2.437225 3.336734 2.957578 2.721963 4.425932 12 O 3.999969 3.816737 3.805016 4.471895 3.398989 13 O 3.053295 2.301952 3.406625 4.434321 3.112203 14 O 2.300244 2.392303 3.563664 4.010334 4.769586 15 C 3.662132 3.843584 4.828927 5.068060 6.132485 16 H 4.065342 4.342780 5.135040 5.267975 6.464879 17 H 4.292774 4.210161 5.559957 5.942212 6.750810 18 H 3.987125 4.339772 5.011491 5.088718 6.381667 19 C 3.913747 3.112243 4.530345 5.489557 4.478371 20 H 4.712429 4.040861 5.141395 6.026688 4.953035 21 H 3.558822 2.872552 4.377979 5.244203 4.677509 22 H 4.479334 3.508700 5.198313 6.224748 5.079949 6 7 8 9 10 6 H 0.000000 7 C 2.114176 0.000000 8 H 2.473542 1.095418 0.000000 9 C 3.490002 1.483535 2.160267 0.000000 10 C 4.521585 4.569908 5.639459 4.477545 0.000000 11 O 4.977805 5.316612 6.380184 5.324093 1.204589 12 O 4.361258 2.428186 2.918778 1.206220 5.073710 13 O 4.092485 2.329172 2.964176 1.379271 4.255682 14 O 5.530224 5.288952 6.328810 4.950661 1.375365 15 C 6.851256 6.698388 7.753763 6.301425 2.403966 16 H 7.041686 7.190992 8.227120 6.988902 2.763161 17 H 7.529108 7.160049 8.180653 6.613884 3.252575 18 H 7.134937 6.940194 8.025972 6.467062 2.631458 19 C 5.503648 3.692486 4.274027 2.417271 4.780903 20 H 5.974383 3.981365 4.415815 2.561009 5.590185 21 H 5.747382 4.146728 4.918228 2.895846 4.123375 22 H 6.025441 4.301187 4.756945 3.224584 5.333014 11 12 13 14 15 11 O 0.000000 12 O 5.792666 0.000000 13 O 5.307678 2.266204 0.000000 14 O 2.258039 5.553415 4.362972 0.000000 15 C 2.675214 6.783933 5.723526 1.452030 0.000000 16 H 2.804419 7.570098 6.428118 2.078924 1.093250 17 H 3.716367 7.080657 5.853079 2.005793 1.095862 18 H 2.550710 6.777355 6.068704 2.101192 1.095963 19 C 5.838055 2.700723 1.453872 4.559959 5.724216 20 H 6.558194 2.383908 2.111821 5.473747 6.585958 21 H 5.134643 3.081827 2.066754 3.778478 4.813598 22 H 6.468549 3.668281 2.009728 4.913507 6.045154 16 17 18 19 20 16 H 0.000000 17 H 1.812688 0.000000 18 H 1.804829 1.813536 0.000000 19 C 6.585987 5.627825 6.006615 0.000000 20 H 7.497236 6.502316 6.740878 1.096150 0.000000 21 H 5.747126 4.697487 5.020610 1.094597 1.804932 22 H 6.853385 5.800727 6.480374 1.094822 1.814642 21 22 21 H 0.000000 22 H 1.814459 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673440 -0.642307 -0.362178 2 1 0 0.244916 0.173357 -0.962927 3 6 0 -0.003548 -1.755086 -0.053185 4 1 0 0.451077 -2.554121 0.551256 5 6 0 -1.373167 -2.026216 -0.510218 6 1 0 -1.500986 -3.015627 -0.971864 7 6 0 -2.417622 -1.202593 -0.386689 8 1 0 -3.418815 -1.470578 -0.741284 9 6 0 -2.373737 0.127239 0.269434 10 6 0 2.063495 -0.446097 0.094310 11 8 0 2.771060 -1.147584 0.771290 12 8 0 -2.767517 0.441849 1.365301 13 8 0 -1.857423 1.046113 -0.620216 14 8 0 2.490639 0.767676 -0.391417 15 6 0 3.832893 1.177330 -0.018682 16 1 0 4.551974 0.559243 -0.562821 17 1 0 3.869187 2.223821 -0.341872 18 1 0 3.972705 1.083190 1.064242 19 6 0 -1.752321 2.422648 -0.164313 20 1 0 -2.558121 2.667517 0.537307 21 1 0 -0.772269 2.539637 0.308924 22 1 0 -1.830343 2.999617 -1.091489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4125124 0.5219251 0.4201503 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 409.8778941273 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.002351 -0.000463 -0.008968 Ang= 1.06 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) = -0.224705635436 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002309947 0.002575873 -0.000525209 2 1 -0.000015490 0.000074969 0.000184439 3 6 0.000134706 -0.000393057 -0.000453943 4 1 0.000033983 -0.000051503 0.000155774 5 6 0.000180197 -0.000454416 0.000401036 6 1 -0.000091042 -0.000039418 -0.000111923 7 6 -0.001244428 0.000283023 0.000521738 8 1 0.000043694 -0.000097474 0.000041311 9 6 0.002008834 -0.000053071 -0.001230235 10 6 0.005985413 -0.003260266 -0.003043293 11 8 -0.004366669 0.005919833 0.004528012 12 8 -0.000709395 0.000104534 0.000499839 13 8 -0.000731696 0.000146865 0.000131004 14 8 -0.002530076 -0.004871227 -0.000323137 15 6 -0.000800154 -0.001272529 -0.000366621 16 1 -0.000676852 0.000380676 0.000132829 17 1 0.000444374 0.000470010 -0.000084479 18 1 0.000120876 0.000407312 -0.000485363 19 6 -0.000183831 0.000149553 0.000065319 20 1 0.000037313 -0.000007402 -0.000003889 21 1 0.000061625 -0.000050159 0.000009635 22 1 -0.000011329 0.000037872 -0.000042844 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985413 RMS 0.001680608 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 0.008590086 RMS 0.001292744 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= -2.34D-03 DEPred=-3.11D-03 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.4270D+00 8.2764D-01 Trust test= 7.54D-01 RLast= 2.76D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00709 0.00985 0.01012 0.01124 0.01164 Eigenvalues --- 0.01189 0.01378 0.01906 0.01959 0.02057 Eigenvalues --- 0.02106 0.02123 0.02925 0.02933 0.04987 Eigenvalues --- 0.10264 0.10289 0.10905 0.10943 0.15973 Eigenvalues --- 0.15993 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16029 0.21944 Eigenvalues --- 0.22001 0.22002 0.22089 0.23611 0.24971 Eigenvalues --- 0.24999 0.25000 0.25074 0.25557 0.32513 Eigenvalues --- 0.33780 0.33931 0.33984 0.34110 0.34140 Eigenvalues --- 0.34147 0.34197 0.34312 0.34387 0.34401 Eigenvalues --- 0.34431 0.35931 0.37802 0.39073 0.41531 Eigenvalues --- 0.49159 0.57921 0.58242 0.82055 1.01245 RFO step: Lambda=-2.24609452D-04 EMin= 7.08751239D-03 Quartic linear search produced a step of -0.16752. Iteration 1 RMS(Cart)= 0.06122189 RMS(Int)= 0.00077088 Iteration 2 RMS(Cart)= 0.00115525 RMS(Int)= 0.00011829 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00011829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07856 -0.00016 0.00011 -0.00065 -0.00054 2.07801 R2 2.52974 -0.00060 0.00000 -0.00131 -0.00131 2.52843 R3 2.78959 0.00204 0.00379 -0.00204 0.00175 2.79134 R4 2.07912 0.00003 -0.00018 0.00025 0.00007 2.07919 R5 2.77619 -0.00068 -0.00014 -0.00131 -0.00144 2.77475 R6 2.07731 0.00000 -0.00005 -0.00003 -0.00008 2.07723 R7 2.52439 -0.00088 -0.00013 -0.00099 -0.00112 2.52328 R8 2.07004 0.00001 -0.00010 0.00007 -0.00003 2.07001 R9 2.80348 -0.00059 -0.00023 -0.00103 -0.00126 2.80222 R10 2.27942 0.00023 0.00005 0.00012 0.00017 2.27959 R11 2.60644 0.00003 -0.00005 0.00026 0.00021 2.60666 R12 2.27634 0.00859 0.01157 -0.00500 0.00657 2.28292 R13 2.59906 0.00582 0.00569 0.00465 0.01034 2.60941 R14 2.74742 -0.00010 -0.00006 -0.00003 -0.00009 2.74733 R15 2.74394 0.00068 -0.00056 0.00157 0.00101 2.74495 R16 2.06594 0.00057 -0.00014 0.00165 0.00151 2.06745 R17 2.07088 -0.00045 0.00009 -0.00128 -0.00119 2.06968 R18 2.07107 -0.00046 0.00015 -0.00125 -0.00110 2.06997 R19 2.07142 0.00003 -0.00002 0.00009 0.00007 2.07150 R20 2.06849 -0.00005 0.00010 -0.00017 -0.00007 2.06841 R21 2.06891 0.00001 -0.00006 0.00011 0.00005 2.06896 A1 2.14774 -0.00009 -0.00102 0.00172 0.00070 2.14844 A2 2.02327 -0.00007 -0.00011 -0.00083 -0.00094 2.02233 A3 2.11217 0.00016 0.00112 -0.00088 0.00023 2.11240 A4 2.11945 0.00024 0.00030 0.00037 0.00067 2.12011 A5 2.15685 -0.00049 -0.00039 -0.00107 -0.00146 2.15538 A6 2.00657 0.00025 0.00011 0.00086 0.00096 2.00753 A7 1.98795 0.00034 0.00048 0.00042 0.00090 1.98885 A8 2.19736 -0.00082 -0.00083 -0.00151 -0.00234 2.19502 A9 2.09770 0.00048 0.00037 0.00118 0.00154 2.09923 A10 2.13393 0.00041 0.00049 0.00088 0.00137 2.13530 A11 2.17784 -0.00056 -0.00086 -0.00068 -0.00155 2.17629 A12 1.97088 0.00016 0.00040 -0.00003 0.00037 1.97125 A13 2.24715 0.00020 0.00015 0.00156 0.00110 2.24824 A14 1.89968 -0.00025 -0.00012 0.00071 -0.00002 1.89965 A15 2.13465 0.00012 0.00024 0.00100 0.00063 2.13528 A16 2.27773 -0.00236 -0.00220 -0.00764 -0.00974 2.26799 A17 1.87605 0.00273 0.00066 0.01251 0.01326 1.88932 A18 2.12937 -0.00037 0.00133 -0.00498 -0.00355 2.12582 A19 2.04380 0.00002 -0.00003 0.00021 0.00018 2.04399 A20 2.03243 0.00146 0.00004 0.00325 0.00329 2.03572 A21 1.89732 0.00073 0.00046 0.00358 0.00404 1.90136 A22 1.79705 -0.00064 -0.00005 -0.00356 -0.00361 1.79344 A23 1.92553 -0.00038 0.00006 -0.00220 -0.00213 1.92339 A24 1.95123 0.00021 -0.00061 0.00222 0.00161 1.95284 A25 1.93835 -0.00040 0.00080 -0.00344 -0.00264 1.93571 A26 1.94896 0.00048 -0.00070 0.00344 0.00273 1.95169 A27 1.93808 -0.00002 0.00004 -0.00006 -0.00002 1.93806 A28 1.87705 0.00012 -0.00019 0.00089 0.00069 1.87775 A29 1.80108 -0.00010 0.00000 -0.00048 -0.00048 1.80060 A30 1.93648 -0.00001 0.00009 -0.00014 -0.00005 1.93643 A31 1.95191 0.00002 0.00004 -0.00013 -0.00009 1.95182 A32 1.95370 0.00000 0.00000 -0.00005 -0.00005 1.95365 D1 -3.13996 0.00031 0.00116 0.00894 0.01010 -3.12985 D2 0.03051 0.00003 -0.00042 0.00190 0.00149 0.03200 D3 0.00380 0.00003 -0.00176 0.00286 0.00109 0.00490 D4 -3.10891 -0.00025 -0.00334 -0.00418 -0.00752 -3.11644 D5 3.11986 0.00029 0.00017 0.02283 0.02303 -3.14029 D6 -0.01295 -0.00014 -0.01049 0.03702 0.02651 0.01356 D7 -0.02375 0.00055 0.00289 0.02850 0.03142 0.00767 D8 3.12662 0.00012 -0.00776 0.04269 0.03490 -3.12166 D9 2.26271 0.00018 0.00137 0.00789 0.00927 2.27197 D10 -0.89894 0.00041 0.00249 0.01323 0.01572 -0.88322 D11 -0.85171 -0.00008 -0.00012 0.00128 0.00116 -0.85055 D12 2.26983 0.00014 0.00100 0.00662 0.00761 2.27744 D13 -3.13060 -0.00019 -0.00121 -0.00470 -0.00592 -3.13652 D14 -0.02639 0.00005 0.00011 0.00145 0.00157 -0.02482 D15 -0.01022 0.00004 -0.00004 0.00093 0.00090 -0.00932 D16 3.09400 0.00029 0.00129 0.00709 0.00838 3.10238 D17 -1.79595 0.00036 0.00362 0.01155 0.01518 -1.78077 D18 1.40821 -0.00100 -0.00467 -0.04803 -0.05270 1.35551 D19 1.31133 0.00059 0.00484 0.01723 0.02207 1.33340 D20 -1.76769 -0.00077 -0.00344 -0.04236 -0.04581 -1.81350 D21 3.12654 0.00067 0.00645 0.02437 0.03082 -3.12582 D22 0.04268 -0.00059 -0.00119 -0.03063 -0.03181 0.01087 D23 3.10882 0.00085 0.03286 -0.00437 0.02843 3.13725 D24 -0.02489 0.00048 0.02317 0.00838 0.03161 0.00672 D25 -0.56254 -0.00008 0.00056 -0.00510 -0.00454 -0.56708 D26 1.55920 -0.00003 0.00058 -0.00473 -0.00416 1.55504 D27 -2.65640 -0.00003 0.00049 -0.00464 -0.00415 -2.66055 D28 1.25701 -0.00017 -0.00037 -0.00111 -0.00148 1.25553 D29 -2.95445 0.00006 -0.00088 0.00122 0.00033 -2.95412 D30 -0.87239 0.00009 -0.00170 0.00222 0.00053 -0.87186 Item Value Threshold Converged? Maximum Force 0.008590 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.254920 0.001800 NO RMS Displacement 0.061336 0.001200 NO Predicted change in Energy=-2.256937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567705 0.654668 -0.399887 2 1 0 -0.144202 -0.180800 -0.975945 3 6 0 0.133274 1.746613 -0.073552 4 1 0 -0.314373 2.562426 0.513506 5 6 0 1.527043 1.966228 -0.479972 6 1 0 1.709218 2.949596 -0.936146 7 6 0 2.531190 1.100048 -0.323946 8 1 0 3.554151 1.324740 -0.644832 9 6 0 2.406322 -0.229757 0.320204 10 6 0 -1.978209 0.504004 0.011995 11 8 0 -2.686784 1.253268 0.641241 12 8 0 2.731152 -0.564539 1.432671 13 8 0 1.822942 -1.104319 -0.572828 14 8 0 -2.431849 -0.719941 -0.438431 15 6 0 -3.808972 -1.059556 -0.125176 16 1 0 -4.474624 -0.443672 -0.737168 17 1 0 -3.865335 -2.118381 -0.399478 18 1 0 -4.003601 -0.904332 0.941539 19 6 0 1.595893 -2.465362 -0.114989 20 1 0 2.372936 -2.777448 0.592427 21 1 0 0.606342 -2.496539 0.351779 22 1 0 1.630001 -3.048860 -1.040761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099638 0.000000 3 C 1.337988 2.146213 0.000000 4 H 2.130259 3.126133 1.100261 0.000000 5 C 2.472767 2.765643 1.468333 2.175607 0.000000 6 H 3.276988 3.638149 2.162137 2.519189 1.099225 7 C 3.131657 3.037004 2.496145 3.307129 1.335261 8 H 4.183144 4.006757 3.493814 4.223635 2.132569 9 C 3.185212 2.861394 3.037735 3.903311 2.497152 10 C 1.477115 2.192844 2.451481 2.693875 3.829742 11 O 2.435727 3.337149 2.950770 2.712663 4.418345 12 O 3.965753 3.770458 3.789341 4.460717 3.393061 13 O 2.973069 2.210214 3.351428 4.381011 3.086169 14 O 2.316477 2.411000 3.577273 4.020425 4.784355 15 C 3.676934 3.863491 4.839273 5.073351 6.144454 16 H 4.072361 4.344959 5.144945 5.282849 6.472540 17 H 4.308615 4.234780 5.570753 5.945824 6.765224 18 H 4.004408 4.369806 5.017137 5.080554 6.391310 19 C 3.807481 2.998067 4.458891 5.415051 4.447128 20 H 4.627254 3.941873 5.091831 5.978471 4.936400 21 H 3.445794 2.772872 4.290576 5.144609 4.632040 22 H 4.353935 3.373095 5.115882 6.138637 5.047395 6 7 8 9 10 6 H 0.000000 7 C 2.114534 0.000000 8 H 2.475641 1.095402 0.000000 9 C 3.488934 1.482870 2.159923 0.000000 10 C 4.525153 4.561009 5.631344 4.456177 0.000000 11 O 4.968955 5.308701 6.372469 5.314335 1.208067 12 O 4.359449 2.428279 2.926213 1.206307 5.033706 13 O 4.071752 2.328689 2.983723 1.379383 4.168630 14 O 5.555327 5.287458 6.328943 4.921758 1.380838 15 C 6.868872 6.700825 7.756965 6.286240 2.411479 16 H 7.056470 7.185767 8.221742 6.964999 2.773341 17 H 7.553016 7.160972 8.183157 6.589273 3.256909 18 H 7.142462 6.951437 8.037721 6.475201 2.636224 19 C 5.478039 3.691963 4.298882 2.417460 4.648384 20 H 5.964570 3.987451 4.444551 2.562411 5.480629 21 H 5.703988 4.134862 4.927980 2.894689 3.974748 22 H 5.999892 4.305741 4.794528 3.225250 5.172071 11 12 13 14 15 11 O 0.000000 12 O 5.769299 0.000000 13 O 5.231616 2.266768 0.000000 14 O 2.263678 5.493792 4.274231 0.000000 15 C 2.682510 6.741303 5.649855 1.452562 0.000000 16 H 2.824180 7.526355 6.334256 2.082907 1.094048 17 H 3.720228 7.020316 5.780559 2.003007 1.095230 18 H 2.545472 6.761181 6.023447 2.099696 1.095379 19 C 5.722012 2.701332 1.453824 4.401570 5.584708 20 H 6.469144 2.394013 2.111794 5.327472 6.456167 21 H 4.998952 3.068513 2.067194 3.607123 4.667698 22 H 6.322347 3.674541 2.009335 4.720730 5.863280 16 17 18 19 20 16 H 0.000000 17 H 1.813814 0.000000 18 H 1.803366 1.814210 0.000000 19 C 6.428493 5.479630 5.908249 0.000000 20 H 7.355502 6.350926 6.655124 1.096189 0.000000 21 H 5.587153 4.550086 4.912689 1.094558 1.804904 22 H 6.644217 5.610325 6.345548 1.094846 1.814640 21 22 21 H 0.000000 22 H 1.814415 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632398 -0.655724 -0.364513 2 1 0 0.208497 0.164726 -0.961484 3 6 0 -0.054832 -1.758925 -0.046905 4 1 0 0.392467 -2.559102 0.561547 5 6 0 -1.431283 -2.012110 -0.491069 6 1 0 -1.579518 -3.003672 -0.941765 7 6 0 -2.457417 -1.165867 -0.373416 8 1 0 -3.465683 -1.415408 -0.721314 9 6 0 -2.379161 0.172721 0.259800 10 6 0 2.026854 -0.471062 0.086332 11 8 0 2.732294 -1.198755 0.743782 12 8 0 -2.743175 0.511759 1.358765 13 8 0 -1.788411 1.050386 -0.625308 14 8 0 2.467760 0.757610 -0.363871 15 6 0 3.827783 1.129469 -0.014593 16 1 0 4.523693 0.521678 -0.600460 17 1 0 3.869986 2.186427 -0.298472 18 1 0 3.994461 0.989180 1.058902 19 6 0 -1.603266 2.420486 -0.175694 20 1 0 -2.406930 2.723166 0.505584 21 1 0 -0.628595 2.477331 0.319122 22 1 0 -1.622574 2.993755 -1.108258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4196153 0.5321081 0.4262058 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 411.0247187163 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.001635 0.000015 0.010121 Ang= 1.17 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) = -0.224806581593 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667291 0.000518664 -0.000193438 2 1 -0.000159774 -0.000026509 -0.000436829 3 6 -0.000008921 0.000191367 0.000496495 4 1 -0.000096418 0.000084473 -0.000089501 5 6 -0.000184173 0.000078741 -0.000349309 6 1 0.000068908 0.000056216 0.000159035 7 6 0.001791716 -0.000695802 -0.000718081 8 1 0.000047386 0.000290870 0.000160107 9 6 -0.003786819 0.001340439 0.001781532 10 6 0.001688738 -0.002444697 -0.000726401 11 8 -0.001654571 0.001877143 0.000960206 12 8 0.001559578 -0.000563763 -0.000753394 13 8 0.001259731 -0.000745253 -0.000318809 14 8 -0.000188830 -0.000202223 0.000107033 15 6 0.000091106 -0.000235685 0.000048548 16 1 -0.000004246 0.000167861 0.000127928 17 1 0.000195830 0.000175651 -0.000108794 18 1 -0.000054400 0.000259362 -0.000110814 19 6 0.000212139 -0.000117448 -0.000058238 20 1 -0.000064687 0.000020032 -0.000027142 21 1 -0.000012344 0.000007193 0.000072664 22 1 -0.000032658 -0.000036632 -0.000022798 ------------------------------------------------------------------- Cartesian Forces: Max 0.003786819 RMS 0.000849636 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 0.002634845 RMS 0.000616421 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.01D-04 DEPred=-2.26D-04 R= 4.47D-01 Trust test= 4.47D-01 RLast= 1.19D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00583 0.00981 0.01007 0.01124 0.01154 Eigenvalues --- 0.01186 0.01888 0.01946 0.02004 0.02083 Eigenvalues --- 0.02111 0.02912 0.02928 0.03979 0.05078 Eigenvalues --- 0.10207 0.10264 0.10905 0.10955 0.15139 Eigenvalues --- 0.15994 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16026 0.16045 0.19660 Eigenvalues --- 0.21977 0.22001 0.22004 0.23871 0.24906 Eigenvalues --- 0.24998 0.25000 0.25159 0.26720 0.32539 Eigenvalues --- 0.33795 0.33931 0.33975 0.34063 0.34141 Eigenvalues --- 0.34149 0.34184 0.34312 0.34374 0.34389 Eigenvalues --- 0.34535 0.36196 0.37804 0.39118 0.41681 Eigenvalues --- 0.49166 0.58104 0.58672 0.80161 1.01247 RFO step: Lambda=-2.43237356D-04 EMin= 5.83212060D-03 Quartic linear search produced a step of -0.34816. Iteration 1 RMS(Cart)= 0.05487479 RMS(Int)= 0.00063554 Iteration 2 RMS(Cart)= 0.00093091 RMS(Int)= 0.00006059 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00006059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07801 0.00019 0.00019 -0.00033 -0.00014 2.07788 R2 2.52843 0.00040 0.00046 -0.00105 -0.00059 2.52784 R3 2.79134 0.00005 -0.00061 0.00115 0.00054 2.79188 R4 2.07919 0.00005 -0.00003 0.00017 0.00015 2.07934 R5 2.77475 0.00078 0.00050 -0.00026 0.00024 2.77498 R6 2.07723 0.00000 0.00003 -0.00009 -0.00006 2.07717 R7 2.52328 0.00107 0.00039 -0.00007 0.00032 2.52360 R8 2.07001 0.00006 0.00001 0.00007 0.00008 2.07009 R9 2.80222 0.00045 0.00044 -0.00056 -0.00012 2.80210 R10 2.27959 -0.00012 -0.00006 0.00012 0.00006 2.27965 R11 2.60666 0.00021 -0.00007 0.00047 0.00040 2.60706 R12 2.28292 0.00263 -0.00229 0.00852 0.00623 2.28915 R13 2.60941 -0.00018 -0.00360 0.00954 0.00593 2.61534 R14 2.74733 0.00009 0.00003 0.00005 0.00008 2.74741 R15 2.74495 -0.00031 -0.00035 0.00072 0.00037 2.74532 R16 2.06745 0.00003 -0.00052 0.00171 0.00118 2.06863 R17 2.06968 -0.00015 0.00042 -0.00156 -0.00114 2.06855 R18 2.06997 -0.00006 0.00038 -0.00137 -0.00099 2.06898 R19 2.07150 -0.00007 -0.00003 -0.00004 -0.00006 2.07144 R20 2.06841 0.00004 0.00003 -0.00004 -0.00001 2.06840 R21 2.06896 0.00004 -0.00002 0.00013 0.00011 2.06907 A1 2.14844 0.00023 -0.00024 0.00175 0.00151 2.14995 A2 2.02233 -0.00004 0.00033 -0.00137 -0.00104 2.02128 A3 2.11240 -0.00019 -0.00008 -0.00041 -0.00049 2.11192 A4 2.12011 -0.00056 -0.00023 -0.00093 -0.00116 2.11896 A5 2.15538 0.00104 0.00051 0.00127 0.00179 2.15717 A6 2.00753 -0.00048 -0.00033 -0.00031 -0.00064 2.00689 A7 1.98885 -0.00087 -0.00031 -0.00140 -0.00172 1.98713 A8 2.19502 0.00182 0.00082 0.00239 0.00320 2.19822 A9 2.09923 -0.00095 -0.00053 -0.00103 -0.00156 2.09767 A10 2.13530 -0.00085 -0.00048 -0.00117 -0.00165 2.13365 A11 2.17629 0.00129 0.00054 0.00186 0.00240 2.17869 A12 1.97125 -0.00045 -0.00013 -0.00076 -0.00090 1.97036 A13 2.24824 -0.00018 -0.00038 0.00023 -0.00047 2.24777 A14 1.89965 0.00072 0.00001 0.00112 0.00082 1.90047 A15 2.13528 -0.00053 -0.00022 -0.00118 -0.00171 2.13356 A16 2.26799 -0.00029 0.00339 -0.01089 -0.00750 2.26049 A17 1.88932 0.00048 -0.00462 0.01599 0.01137 1.90068 A18 2.12582 -0.00019 0.00124 -0.00506 -0.00383 2.12199 A19 2.04399 -0.00001 -0.00006 0.00021 0.00014 2.04413 A20 2.03572 -0.00061 -0.00115 0.00172 0.00057 2.03629 A21 1.90136 -0.00006 -0.00141 0.00390 0.00250 1.90386 A22 1.79344 -0.00024 0.00126 -0.00451 -0.00325 1.79019 A23 1.92339 0.00000 0.00074 -0.00228 -0.00154 1.92185 A24 1.95284 0.00017 -0.00056 0.00253 0.00197 1.95481 A25 1.93571 -0.00018 0.00092 -0.00408 -0.00316 1.93254 A26 1.95169 0.00030 -0.00095 0.00447 0.00351 1.95521 A27 1.93806 0.00000 0.00001 -0.00006 -0.00006 1.93800 A28 1.87775 -0.00001 -0.00024 0.00070 0.00046 1.87821 A29 1.80060 0.00006 0.00017 -0.00026 -0.00009 1.80051 A30 1.93643 -0.00005 0.00002 -0.00032 -0.00030 1.93613 A31 1.95182 0.00001 0.00003 0.00000 0.00003 1.95185 A32 1.95365 0.00000 0.00002 -0.00002 0.00000 1.95365 D1 -3.12985 -0.00027 -0.00352 0.00412 0.00060 -3.12925 D2 0.03200 -0.00003 -0.00052 0.00184 0.00132 0.03332 D3 0.00490 -0.00020 -0.00038 -0.00239 -0.00277 0.00213 D4 -3.11644 0.00005 0.00262 -0.00467 -0.00205 -3.11849 D5 -3.14029 0.00045 -0.00802 0.04519 0.03716 -3.10313 D6 0.01356 -0.00001 -0.00923 0.04154 0.03232 0.04588 D7 0.00767 0.00038 -0.01094 0.05124 0.04029 0.04796 D8 -3.12166 -0.00008 -0.01215 0.04759 0.03545 -3.08622 D9 2.27197 -0.00017 -0.00323 0.00055 -0.00268 2.26930 D10 -0.88322 -0.00054 -0.00547 -0.00274 -0.00821 -0.89143 D11 -0.85055 0.00006 -0.00040 -0.00159 -0.00199 -0.85254 D12 2.27744 -0.00031 -0.00265 -0.00488 -0.00753 2.26991 D13 -3.13652 0.00038 0.00206 0.00455 0.00661 -3.12991 D14 -0.02482 -0.00001 -0.00055 0.00127 0.00072 -0.02410 D15 -0.00932 -0.00001 -0.00031 0.00107 0.00076 -0.00856 D16 3.10238 -0.00040 -0.00292 -0.00222 -0.00513 3.09724 D17 -1.78077 -0.00096 -0.00528 -0.02618 -0.03147 -1.81224 D18 1.35551 0.00162 0.01835 0.01177 0.03012 1.38563 D19 1.33340 -0.00133 -0.00768 -0.02921 -0.03689 1.29651 D20 -1.81350 0.00125 0.01595 0.00874 0.02469 -1.78881 D21 -3.12582 -0.00137 -0.01073 -0.02364 -0.03435 3.12301 D22 0.01087 0.00101 0.01107 0.01136 0.02241 0.03328 D23 3.13725 0.00037 -0.00990 0.03998 0.03009 -3.11585 D24 0.00672 -0.00004 -0.01101 0.03676 0.02574 0.03246 D25 -0.56708 -0.00001 0.00158 -0.00736 -0.00578 -0.57286 D26 1.55504 -0.00008 0.00145 -0.00734 -0.00589 1.54915 D27 -2.66055 -0.00005 0.00144 -0.00718 -0.00574 -2.66628 D28 1.25553 -0.00012 0.00051 -0.00316 -0.00265 1.25288 D29 -2.95412 -0.00008 -0.00011 -0.00084 -0.00095 -2.95507 D30 -0.87186 0.00014 -0.00018 0.00082 0.00064 -0.87123 Item Value Threshold Converged? Maximum Force 0.002635 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.192459 0.001800 NO RMS Displacement 0.054674 0.001200 NO Predicted change in Energy=-1.642589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588767 0.658436 -0.405652 2 1 0 -0.170224 -0.178635 -0.982866 3 6 0 0.117975 1.744538 -0.073582 4 1 0 -0.327328 2.560519 0.515169 5 6 0 1.514103 1.959510 -0.474812 6 1 0 1.699848 2.943440 -0.928243 7 6 0 2.518334 1.094156 -0.313394 8 1 0 3.542817 1.322512 -0.626902 9 6 0 2.395476 -0.234857 0.332632 10 6 0 -2.000578 0.514261 0.005100 11 8 0 -2.710891 1.288583 0.607834 12 8 0 2.745310 -0.573894 1.436230 13 8 0 1.852531 -1.123042 -0.572695 14 8 0 -2.462934 -0.723702 -0.406084 15 6 0 -3.852968 -1.030080 -0.115478 16 1 0 -4.495603 -0.430013 -0.767593 17 1 0 -3.915259 -2.097860 -0.348233 18 1 0 -4.071236 -0.826038 0.937819 19 6 0 1.674693 -2.496067 -0.128956 20 1 0 2.461406 -2.786532 0.576928 21 1 0 0.686260 -2.568622 0.335567 22 1 0 1.731846 -3.068528 -1.060536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099565 0.000000 3 C 1.337674 2.146731 0.000000 4 H 2.129362 3.125981 1.100339 0.000000 5 C 2.473789 2.768887 1.468459 2.175348 0.000000 6 H 3.275989 3.639712 2.161049 2.517838 1.099191 7 C 3.138859 3.049021 2.498445 3.306740 1.335430 8 H 4.190458 4.020799 3.494827 4.220783 2.131802 9 C 3.201365 2.883836 3.044672 3.906547 2.498805 10 C 1.477401 2.192346 2.451130 2.692046 3.830410 11 O 2.434676 3.337371 2.945285 2.703291 4.412804 12 O 4.003403 3.809015 3.815435 4.484864 3.403834 13 O 3.026797 2.269731 3.388335 4.416317 3.102618 14 O 2.328693 2.426169 3.586622 4.024379 4.798038 15 C 3.686502 3.878135 4.844445 5.071515 6.154041 16 H 4.071743 4.338022 5.147371 5.288032 6.473955 17 H 4.320419 4.255758 5.577314 5.942997 6.779103 18 H 4.016985 4.396142 5.017996 5.065990 6.399282 19 C 3.892390 3.082754 4.517651 5.476500 4.471864 20 H 4.704978 4.019895 5.142512 6.030904 4.952620 21 H 3.548098 2.860746 4.369634 5.231415 4.673971 22 H 4.438961 3.460546 5.171486 6.197517 5.066719 6 7 8 9 10 6 H 0.000000 7 C 2.113719 0.000000 8 H 2.472802 1.095445 0.000000 9 C 3.489308 1.482808 2.159282 0.000000 10 C 4.523847 4.567087 5.637546 4.471437 0.000000 11 O 4.955069 5.313309 6.374527 5.335877 1.211366 12 O 4.365244 2.427982 2.913570 1.206341 5.075004 13 O 4.084850 2.329484 2.973338 1.379595 4.226234 14 O 5.572193 5.303417 6.348607 4.938504 1.383979 15 C 6.876279 6.719006 7.777782 6.314764 2.414721 16 H 7.056175 7.191988 8.228447 6.981085 2.777383 17 H 7.568391 7.182012 8.209720 6.615114 3.257917 18 H 7.141188 6.976755 8.064641 6.521818 2.637042 19 C 5.497975 3.692621 4.280115 2.417781 4.752648 20 H 5.973113 3.981916 4.416209 2.564190 5.579563 21 H 5.745207 4.146515 4.922112 2.892730 4.102740 22 H 6.013508 4.301712 4.769580 3.226611 5.282324 11 12 13 14 15 11 O 0.000000 12 O 5.824533 0.000000 13 O 5.294752 2.265922 0.000000 14 O 2.266892 5.526515 4.337104 0.000000 15 C 2.683974 6.793613 5.724545 1.452761 0.000000 16 H 2.833825 7.570228 6.388824 2.085349 1.094674 17 H 3.719215 7.061867 5.853893 2.000226 1.094627 18 H 2.535951 6.839393 6.120530 2.098376 1.094856 19 C 5.839502 2.700144 1.453867 4.509772 5.718771 20 H 6.584844 2.390558 2.111767 5.428693 6.590590 21 H 5.147115 3.070844 2.067566 3.724407 4.814058 22 H 6.442498 3.672077 2.009345 4.850021 6.019847 16 17 18 19 20 16 H 0.000000 17 H 1.815040 0.000000 18 H 1.801486 1.815431 0.000000 19 C 6.538271 5.608406 6.078052 0.000000 20 H 7.467321 6.480128 6.830022 1.096157 0.000000 21 H 5.713345 4.675808 5.102262 1.094553 1.804684 22 H 6.769689 5.774026 6.534367 1.094906 1.814681 21 22 21 H 0.000000 22 H 1.814458 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660539 -0.647678 -0.371532 2 1 0 0.227635 0.168062 -0.968362 3 6 0 -0.013968 -1.757166 -0.049897 4 1 0 0.444529 -2.550717 0.559039 5 6 0 -1.388643 -2.028487 -0.489244 6 1 0 -1.523680 -3.022473 -0.938661 7 6 0 -2.429204 -1.200745 -0.364953 8 1 0 -3.434715 -1.470554 -0.705764 9 6 0 -2.375672 0.137246 0.271941 10 6 0 2.053282 -0.446423 0.078444 11 8 0 2.774500 -1.188130 0.708620 12 8 0 -2.770170 0.471754 1.361773 13 8 0 -1.840542 1.038016 -0.625572 14 8 0 2.480243 0.804845 -0.330738 15 6 0 3.848600 1.166362 -0.002993 16 1 0 4.532263 0.585892 -0.630665 17 1 0 3.877187 2.233792 -0.243791 18 1 0 4.043587 0.979446 1.058021 19 6 0 -1.727852 2.420420 -0.189695 20 1 0 -2.545276 2.686474 0.490447 21 1 0 -0.756862 2.534412 0.302472 22 1 0 -1.779412 2.982616 -1.127830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4136022 0.5232712 0.4193239 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 409.8474642454 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001831 -0.000226 -0.008047 Ang= -0.95 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) = -0.224887825344 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001345620 -0.001657992 -0.000037821 2 1 0.000047549 0.000088341 -0.000224086 3 6 0.000368916 0.000241350 0.000449425 4 1 -0.000093493 0.000175877 -0.000030854 5 6 0.000009999 0.000157867 -0.000147305 6 1 0.000015061 0.000110440 -0.000106188 7 6 -0.000655074 0.000084270 0.000316841 8 1 0.000120258 -0.000032054 0.000046034 9 6 0.001416448 -0.000596629 -0.000606684 10 6 -0.002332149 -0.000740176 0.000970732 11 8 0.001104938 -0.001600711 -0.001598973 12 8 -0.000474721 0.000172142 0.000241302 13 8 -0.000335503 0.000115976 0.000038863 14 8 0.001631513 0.002926941 0.000019174 15 6 0.000507813 0.000472220 0.000290117 16 1 0.000439880 -0.000048082 0.000107821 17 1 -0.000066600 -0.000128571 -0.000072550 18 1 -0.000214782 0.000065755 0.000266796 19 6 -0.000133107 0.000100424 0.000092321 20 1 0.000005850 0.000051810 -0.000027502 21 1 -0.000000542 -0.000022743 0.000032849 22 1 -0.000016635 0.000063546 -0.000020313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002926941 RMS 0.000721096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890624 RMS 0.000614174 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.12D-05 DEPred=-1.64D-04 R= 4.95D-01 Trust test= 4.95D-01 RLast= 1.15D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00430 0.00975 0.01003 0.01123 0.01186 Eigenvalues --- 0.01244 0.01920 0.01951 0.02026 0.02089 Eigenvalues --- 0.02135 0.02916 0.02928 0.04771 0.05090 Eigenvalues --- 0.10129 0.10264 0.10903 0.10974 0.15470 Eigenvalues --- 0.15995 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.16044 0.16126 0.21204 Eigenvalues --- 0.21986 0.22001 0.22069 0.24293 0.24977 Eigenvalues --- 0.24995 0.25128 0.25865 0.26979 0.32541 Eigenvalues --- 0.33796 0.33934 0.33966 0.34082 0.34141 Eigenvalues --- 0.34149 0.34209 0.34312 0.34379 0.34424 Eigenvalues --- 0.34553 0.36275 0.37819 0.39110 0.47905 Eigenvalues --- 0.49168 0.58298 0.59047 0.80287 1.01244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.74883998D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67333 0.32667 Iteration 1 RMS(Cart)= 0.01772769 RMS(Int)= 0.00006132 Iteration 2 RMS(Cart)= 0.00010174 RMS(Int)= 0.00002550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07788 0.00007 0.00005 0.00016 0.00021 2.07808 R2 2.52784 0.00069 0.00019 0.00069 0.00088 2.52872 R3 2.79188 -0.00112 -0.00018 -0.00143 -0.00161 2.79027 R4 2.07934 0.00015 -0.00005 0.00035 0.00030 2.07964 R5 2.77498 0.00002 -0.00008 0.00038 0.00031 2.77529 R6 2.07717 0.00015 0.00002 0.00025 0.00027 2.07744 R7 2.52360 0.00000 -0.00010 0.00032 0.00022 2.52382 R8 2.07009 0.00009 -0.00003 0.00023 0.00021 2.07030 R9 2.80210 -0.00004 0.00004 0.00005 0.00009 2.80219 R10 2.27965 0.00003 -0.00002 0.00003 0.00001 2.27966 R11 2.60706 -0.00009 -0.00013 0.00005 -0.00008 2.60697 R12 2.28915 -0.00247 -0.00204 0.00026 -0.00178 2.28737 R13 2.61534 -0.00389 -0.00194 -0.00404 -0.00598 2.60936 R14 2.74741 -0.00014 -0.00003 -0.00018 -0.00021 2.74720 R15 2.74532 -0.00060 -0.00012 -0.00064 -0.00077 2.74455 R16 2.06863 -0.00035 -0.00039 -0.00019 -0.00058 2.06806 R17 2.06855 0.00014 0.00037 -0.00019 0.00018 2.06873 R18 2.06898 0.00031 0.00032 0.00014 0.00047 2.06944 R19 2.07144 -0.00003 0.00002 -0.00009 -0.00007 2.07136 R20 2.06840 0.00002 0.00000 0.00001 0.00001 2.06842 R21 2.06907 -0.00002 -0.00004 0.00003 -0.00001 2.06907 A1 2.14995 -0.00002 -0.00049 0.00035 -0.00014 2.14981 A2 2.02128 0.00017 0.00034 0.00042 0.00076 2.02204 A3 2.11192 -0.00015 0.00016 -0.00075 -0.00059 2.11132 A4 2.11896 0.00012 0.00038 -0.00040 -0.00002 2.11894 A5 2.15717 -0.00022 -0.00058 0.00061 0.00002 2.15719 A6 2.00689 0.00010 0.00021 -0.00028 -0.00007 2.00682 A7 1.98713 0.00024 0.00056 -0.00044 0.00012 1.98726 A8 2.19822 -0.00048 -0.00105 0.00083 -0.00021 2.19801 A9 2.09767 0.00024 0.00051 -0.00042 0.00010 2.09777 A10 2.13365 0.00018 0.00054 -0.00052 0.00002 2.13368 A11 2.17869 -0.00018 -0.00078 0.00109 0.00031 2.17900 A12 1.97036 0.00001 0.00029 -0.00061 -0.00032 1.97004 A13 2.24777 0.00004 0.00015 -0.00009 0.00020 2.24797 A14 1.90047 -0.00014 -0.00027 0.00034 0.00021 1.90068 A15 2.13356 0.00015 0.00056 -0.00037 0.00033 2.13389 A16 2.26049 0.00093 0.00245 0.00039 0.00284 2.26332 A17 1.90068 -0.00120 -0.00371 -0.00024 -0.00396 1.89672 A18 2.12199 0.00027 0.00125 -0.00010 0.00115 2.12314 A19 2.04413 -0.00015 -0.00005 -0.00031 -0.00036 2.04377 A20 2.03629 -0.00153 -0.00019 -0.00329 -0.00348 2.03282 A21 1.90386 -0.00057 -0.00082 -0.00160 -0.00242 1.90144 A22 1.79019 0.00013 0.00106 -0.00056 0.00050 1.79069 A23 1.92185 0.00032 0.00050 0.00069 0.00120 1.92305 A24 1.95481 0.00006 -0.00064 0.00097 0.00033 1.95514 A25 1.93254 0.00002 0.00103 -0.00146 -0.00043 1.93211 A26 1.95521 0.00002 -0.00115 0.00197 0.00082 1.95602 A27 1.93800 -0.00008 0.00002 -0.00033 -0.00031 1.93769 A28 1.87821 0.00007 -0.00015 0.00044 0.00029 1.87850 A29 1.80051 -0.00009 0.00003 -0.00034 -0.00031 1.80020 A30 1.93613 0.00001 0.00010 -0.00010 0.00000 1.93613 A31 1.95185 0.00005 -0.00001 0.00020 0.00019 1.95204 A32 1.95365 0.00002 0.00000 0.00011 0.00011 1.95376 D1 -3.12925 -0.00008 -0.00020 -0.00354 -0.00374 -3.13299 D2 0.03332 0.00001 -0.00043 0.00044 0.00001 0.03332 D3 0.00213 0.00004 0.00091 -0.00069 0.00022 0.00234 D4 -3.11849 0.00012 0.00067 0.00330 0.00397 -3.11452 D5 -3.10313 0.00024 -0.01214 0.02923 0.01709 -3.08604 D6 0.04588 0.00009 -0.01056 0.02212 0.01156 0.05743 D7 0.04796 0.00014 -0.01316 0.02657 0.01341 0.06137 D8 -3.08622 -0.00001 -0.01158 0.01946 0.00788 -3.07834 D9 2.26930 -0.00002 0.00087 -0.00211 -0.00123 2.26807 D10 -0.89143 0.00007 0.00268 -0.00351 -0.00082 -0.89226 D11 -0.85254 0.00006 0.00065 0.00165 0.00230 -0.85025 D12 2.26991 0.00015 0.00246 0.00025 0.00270 2.27262 D13 -3.12991 -0.00008 -0.00216 0.00203 -0.00013 -3.13003 D14 -0.02410 0.00001 -0.00024 0.00048 0.00025 -0.02385 D15 -0.00856 0.00001 -0.00025 0.00055 0.00030 -0.00826 D16 3.09724 0.00011 0.00168 -0.00100 0.00068 3.09792 D17 -1.81224 0.00031 0.01028 -0.00725 0.00303 -1.80920 D18 1.38563 -0.00066 -0.00984 -0.00494 -0.01478 1.37085 D19 1.29651 0.00040 0.01205 -0.00867 0.00338 1.29989 D20 -1.78881 -0.00057 -0.00807 -0.00637 -0.01443 -1.80324 D21 3.12301 0.00059 0.01122 -0.00010 0.01111 3.13413 D22 0.03328 -0.00030 -0.00732 0.00201 -0.00530 0.02798 D23 -3.11585 -0.00024 -0.00983 -0.00363 -0.01346 -3.12931 D24 0.03246 -0.00038 -0.00841 -0.01007 -0.01848 0.01398 D25 -0.57286 -0.00005 0.00189 -0.00469 -0.00280 -0.57566 D26 1.54915 -0.00004 0.00192 -0.00472 -0.00280 1.54635 D27 -2.66628 -0.00002 0.00187 -0.00456 -0.00269 -2.66897 D28 1.25288 -0.00003 0.00086 -0.00246 -0.00159 1.25129 D29 -2.95507 -0.00015 0.00031 -0.00234 -0.00203 -2.95711 D30 -0.87123 0.00010 -0.00021 -0.00005 -0.00026 -0.87148 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.074828 0.001800 NO RMS Displacement 0.017714 0.001200 NO Predicted change in Energy=-4.711641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584605 0.657388 -0.408912 2 1 0 -0.164645 -0.176909 -0.989315 3 6 0 0.121138 1.743087 -0.071565 4 1 0 -0.326504 2.557903 0.517320 5 6 0 1.517579 1.961007 -0.470701 6 1 0 1.702751 2.946627 -0.921038 7 6 0 2.522524 1.095968 -0.311087 8 1 0 3.547222 1.326279 -0.622837 9 6 0 2.400573 -0.235563 0.330013 10 6 0 -1.997250 0.513383 -0.004076 11 8 0 -2.715049 1.289149 0.585906 12 8 0 2.746951 -0.577651 1.433763 13 8 0 1.842097 -1.116705 -0.572681 14 8 0 -2.449832 -0.725861 -0.411620 15 6 0 -3.835487 -1.040119 -0.110722 16 1 0 -4.484112 -0.442385 -0.758523 17 1 0 -3.894197 -2.108099 -0.343943 18 1 0 -4.048529 -0.836938 0.944066 19 6 0 1.649712 -2.487299 -0.127854 20 1 0 2.438129 -2.787951 0.571776 21 1 0 0.664097 -2.547306 0.344398 22 1 0 1.692249 -3.059918 -1.060115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099675 0.000000 3 C 1.338140 2.147166 0.000000 4 H 2.129901 3.126555 1.100497 0.000000 5 C 2.474352 2.769390 1.468620 2.175571 0.000000 6 H 3.276414 3.639822 2.161391 2.517509 1.099335 7 C 3.139454 3.049768 2.498557 3.307638 1.335546 8 H 4.191083 4.021422 3.495094 4.221683 2.132012 9 C 3.202290 2.885205 3.045020 3.908387 2.499148 10 C 1.476549 2.192177 2.450366 2.691340 3.829801 11 O 2.434661 3.336946 2.946571 2.705474 4.413949 12 O 4.002503 3.809106 3.814018 4.485274 3.403399 13 O 3.010500 2.254732 3.375090 4.403825 3.096453 14 O 2.322167 2.420157 3.580675 4.019274 4.791983 15 C 3.679494 3.871968 4.837628 5.064895 6.147491 16 H 4.066679 4.333767 5.143590 5.283484 6.471431 17 H 4.313414 4.249183 5.570345 5.936479 6.772076 18 H 4.007783 4.388412 5.007410 5.055742 6.388397 19 C 3.867845 3.061357 4.498430 5.456715 4.463455 20 H 4.687113 4.003621 5.129585 6.018664 4.948411 21 H 3.520909 2.843306 4.344572 5.203302 4.660226 22 H 4.407549 3.429987 5.149221 6.174429 5.058419 6 7 8 9 10 6 H 0.000000 7 C 2.114002 0.000000 8 H 2.473161 1.095554 0.000000 9 C 3.489759 1.482854 2.159185 0.000000 10 C 4.522334 4.567496 5.637805 4.473632 0.000000 11 O 4.953288 5.317338 6.377968 5.344139 1.210424 12 O 4.365315 2.428141 2.914617 1.206344 5.075941 13 O 4.080617 2.329664 2.979620 1.379551 4.209642 14 O 5.566922 5.296555 6.341968 4.931211 1.380814 15 C 6.871887 6.710239 7.769587 6.303174 2.409119 16 H 7.056138 7.187466 8.224895 6.973275 2.768964 17 H 7.563671 7.172268 8.200455 6.601874 3.253626 18 H 7.132405 6.963496 8.051716 6.506123 2.632505 19 C 5.491767 3.692584 4.288232 2.417384 4.724378 20 H 5.971152 3.983892 4.425390 2.564087 5.559047 21 H 5.732664 4.142084 4.924695 2.891316 4.070875 22 H 6.008164 4.303695 4.782349 3.226633 5.243672 11 12 13 14 15 11 O 0.000000 12 O 5.834145 0.000000 13 O 5.281860 2.266088 0.000000 14 O 2.263992 5.516698 4.312698 0.000000 15 C 2.676968 6.777005 5.696862 1.452355 0.000000 16 H 2.816963 7.557293 6.364760 2.083025 1.094370 17 H 3.714337 7.043249 5.825827 2.000338 1.094724 18 H 2.535092 6.818034 6.089193 2.099060 1.095102 19 C 5.815682 2.699877 1.453758 4.470957 5.672921 20 H 6.571011 2.392450 2.111421 5.395503 6.548204 21 H 5.118139 3.066682 2.067689 3.685890 4.767075 22 H 6.406874 3.673346 2.009011 4.798458 5.961274 16 17 18 19 20 16 H 0.000000 17 H 1.815070 0.000000 18 H 1.801169 1.816215 0.000000 19 C 6.496400 5.561063 6.028488 0.000000 20 H 7.428916 6.434213 6.783936 1.096118 0.000000 21 H 5.670202 4.630850 5.049140 1.094559 1.804660 22 H 6.714899 5.712026 6.474173 1.094903 1.814765 21 22 21 H 0.000000 22 H 1.814531 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655649 -0.649651 -0.370404 2 1 0 0.225013 0.163518 -0.972563 3 6 0 -0.022105 -1.755823 -0.042303 4 1 0 0.435250 -2.548471 0.568950 5 6 0 -1.397336 -2.026408 -0.480903 6 1 0 -1.534480 -3.022432 -0.925500 7 6 0 -2.435995 -1.195388 -0.361419 8 1 0 -3.442119 -1.464490 -0.701326 9 6 0 -2.379791 0.146058 0.268042 10 6 0 2.049449 -0.452308 0.075213 11 8 0 2.775290 -1.196492 0.695271 12 8 0 -2.771333 0.487087 1.356922 13 8 0 -1.824810 1.036902 -0.627254 14 8 0 2.471146 0.797756 -0.332414 15 6 0 3.835271 1.163236 0.006589 16 1 0 4.523654 0.581929 -0.614584 17 1 0 3.864114 2.230181 -0.236759 18 1 0 4.022901 0.978383 1.069543 19 6 0 -1.693604 2.417841 -0.192278 20 1 0 -2.512941 2.697912 0.479824 21 1 0 -0.725534 2.517025 0.308784 22 1 0 -1.727425 2.979089 -1.131783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4169024 0.5258502 0.4208271 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 410.2077725436 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000746 0.000176 0.001606 Ang= 0.20 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) = -0.224943163540 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164616 -0.000340922 -0.000091579 2 1 0.000079188 0.000064585 -0.000103644 3 6 0.000195468 0.000018995 0.000075978 4 1 -0.000016550 0.000020307 0.000001746 5 6 -0.000019623 -0.000060230 -0.000005513 6 1 0.000006045 0.000028851 -0.000034926 7 6 -0.000057803 -0.000028951 0.000070091 8 1 0.000049811 0.000044109 0.000044118 9 6 -0.000219124 0.000009612 -0.000013611 10 6 -0.000754879 -0.000045726 0.000243176 11 8 0.000256964 -0.000252447 -0.000328944 12 8 0.000122618 0.000002410 -0.000038264 13 8 0.000106314 -0.000001268 -0.000056155 14 8 0.000705108 0.000670033 0.000043191 15 6 -0.000059539 -0.000039820 -0.000005030 16 1 0.000061377 -0.000015744 0.000028831 17 1 -0.000113440 -0.000079326 -0.000006159 18 1 -0.000110818 -0.000009064 0.000136901 19 6 -0.000034563 -0.000002408 0.000030975 20 1 -0.000001209 0.000010367 -0.000016458 21 1 -0.000006232 -0.000009166 0.000032622 22 1 -0.000024496 0.000015805 -0.000007346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754879 RMS 0.000182605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688711 RMS 0.000125595 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.53D-05 DEPred=-4.71D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 1.4270D+00 1.3266D-01 Trust test= 1.17D+00 RLast= 4.42D-02 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00283 0.00965 0.00999 0.01123 0.01184 Eigenvalues --- 0.01235 0.01933 0.01945 0.02040 0.02094 Eigenvalues --- 0.02164 0.02916 0.02927 0.05070 0.05294 Eigenvalues --- 0.10132 0.10266 0.10905 0.10966 0.15401 Eigenvalues --- 0.15963 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16015 0.16036 0.16139 0.20772 Eigenvalues --- 0.21981 0.22001 0.22020 0.24276 0.24987 Eigenvalues --- 0.24993 0.25154 0.25972 0.26992 0.32740 Eigenvalues --- 0.33794 0.33929 0.33971 0.34074 0.34141 Eigenvalues --- 0.34148 0.34182 0.34312 0.34376 0.34419 Eigenvalues --- 0.34541 0.36233 0.37824 0.39045 0.47245 Eigenvalues --- 0.49165 0.58197 0.59158 0.87788 1.01249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.36729151D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36184 -0.28595 -0.07589 Iteration 1 RMS(Cart)= 0.02868515 RMS(Int)= 0.00028357 Iteration 2 RMS(Cart)= 0.00050452 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07808 0.00004 0.00006 0.00006 0.00012 2.07821 R2 2.52872 0.00011 0.00027 0.00004 0.00031 2.52903 R3 2.79027 0.00002 -0.00054 0.00039 -0.00015 2.79012 R4 2.07964 0.00002 0.00012 0.00016 0.00028 2.07991 R5 2.77529 -0.00007 0.00013 -0.00049 -0.00036 2.77493 R6 2.07744 0.00004 0.00009 0.00017 0.00026 2.07770 R7 2.52382 -0.00007 0.00010 -0.00030 -0.00020 2.52362 R8 2.07030 0.00004 0.00008 0.00021 0.00029 2.07059 R9 2.80219 -0.00005 0.00002 -0.00039 -0.00037 2.80182 R10 2.27966 0.00000 0.00001 0.00002 0.00003 2.27969 R11 2.60697 -0.00001 0.00000 0.00004 0.00004 2.60701 R12 2.28737 -0.00047 -0.00017 -0.00055 -0.00072 2.28665 R13 2.60936 -0.00069 -0.00171 -0.00060 -0.00231 2.60705 R14 2.74720 0.00001 -0.00007 0.00003 -0.00004 2.74717 R15 2.74455 0.00028 -0.00025 0.00146 0.00122 2.74577 R16 2.06806 -0.00006 -0.00012 0.00017 0.00005 2.06811 R17 2.06873 0.00008 -0.00002 0.00001 -0.00001 2.06872 R18 2.06944 0.00015 0.00009 0.00030 0.00040 2.06984 R19 2.07136 -0.00001 -0.00003 -0.00006 -0.00009 2.07128 R20 2.06842 0.00002 0.00000 0.00005 0.00005 2.06847 R21 2.06907 0.00000 0.00001 0.00002 0.00003 2.06909 A1 2.14981 -0.00011 0.00006 -0.00070 -0.00063 2.14917 A2 2.02204 0.00010 0.00019 0.00079 0.00098 2.02302 A3 2.11132 0.00001 -0.00025 -0.00011 -0.00036 2.11096 A4 2.11894 0.00002 -0.00009 0.00004 -0.00006 2.11888 A5 2.15719 -0.00005 0.00014 -0.00023 -0.00009 2.15710 A6 2.00682 0.00003 -0.00007 0.00023 0.00016 2.00698 A7 1.98726 0.00005 -0.00009 0.00015 0.00006 1.98732 A8 2.19801 -0.00009 0.00017 -0.00038 -0.00022 2.19779 A9 2.09777 0.00004 -0.00008 0.00026 0.00018 2.09795 A10 2.13368 0.00001 -0.00012 -0.00004 -0.00016 2.13352 A11 2.17900 -0.00003 0.00029 0.00000 0.00029 2.17929 A12 1.97004 0.00003 -0.00018 0.00009 -0.00009 1.96994 A13 2.24797 -0.00005 0.00004 -0.00027 -0.00027 2.24770 A14 1.90068 0.00002 0.00014 0.00017 0.00027 1.90095 A15 2.13389 0.00003 -0.00001 -0.00003 -0.00008 2.13381 A16 2.26332 0.00020 0.00046 -0.00083 -0.00038 2.26294 A17 1.89672 -0.00042 -0.00057 0.00050 -0.00007 1.89665 A18 2.12314 0.00022 0.00013 0.00033 0.00045 2.12360 A19 2.04377 -0.00003 -0.00012 -0.00015 -0.00027 2.04350 A20 2.03282 -0.00001 -0.00121 0.00095 -0.00026 2.03256 A21 1.90144 -0.00011 -0.00069 -0.00013 -0.00081 1.90063 A22 1.79069 0.00016 -0.00007 0.00063 0.00056 1.79124 A23 1.92305 0.00013 0.00032 0.00062 0.00094 1.92399 A24 1.95514 -0.00005 0.00027 0.00004 0.00031 1.95545 A25 1.93211 -0.00004 -0.00040 -0.00148 -0.00188 1.93024 A26 1.95602 -0.00008 0.00056 0.00050 0.00106 1.95708 A27 1.93769 -0.00002 -0.00012 -0.00018 -0.00030 1.93739 A28 1.87850 0.00003 0.00014 0.00042 0.00056 1.87906 A29 1.80020 -0.00002 -0.00012 -0.00026 -0.00037 1.79982 A30 1.93613 -0.00001 -0.00002 -0.00015 -0.00017 1.93597 A31 1.95204 0.00002 0.00007 0.00016 0.00023 1.95227 A32 1.95376 0.00000 0.00004 0.00001 0.00005 1.95381 D1 -3.13299 0.00001 -0.00131 0.00265 0.00134 -3.13166 D2 0.03332 0.00000 0.00010 0.00067 0.00077 0.03410 D3 0.00234 0.00000 -0.00013 -0.00035 -0.00049 0.00186 D4 -3.11452 -0.00001 0.00128 -0.00233 -0.00105 -3.11557 D5 -3.08604 0.00007 0.00900 0.02893 0.03793 -3.04811 D6 0.05743 0.00012 0.00663 0.02945 0.03609 0.09352 D7 0.06137 0.00008 0.00791 0.03172 0.03963 0.10100 D8 -3.07834 0.00013 0.00554 0.03225 0.03779 -3.04055 D9 2.26807 0.00002 -0.00065 0.00323 0.00259 2.27065 D10 -0.89226 0.00004 -0.00092 0.00480 0.00388 -0.88838 D11 -0.85025 0.00001 0.00068 0.00138 0.00206 -0.84819 D12 2.27262 0.00003 0.00041 0.00294 0.00335 2.27597 D13 -3.13003 0.00000 0.00046 -0.00054 -0.00009 -3.13012 D14 -0.02385 0.00002 0.00014 0.00117 0.00131 -0.02254 D15 -0.00826 0.00002 0.00017 0.00111 0.00128 -0.00698 D16 3.09792 0.00004 -0.00014 0.00282 0.00268 3.10060 D17 -1.80920 -0.00009 -0.00129 -0.01524 -0.01653 -1.82573 D18 1.37085 -0.00006 -0.00306 -0.01097 -0.01403 1.35682 D19 1.29989 -0.00007 -0.00158 -0.01367 -0.01525 1.28464 D20 -1.80324 -0.00004 -0.00335 -0.00940 -0.01275 -1.81599 D21 3.13413 0.00003 0.00141 0.00014 0.00155 3.13568 D22 0.02798 0.00006 -0.00022 0.00408 0.00386 0.03184 D23 -3.12931 -0.00009 -0.00259 -0.00368 -0.00627 -3.13558 D24 0.01398 -0.00005 -0.00473 -0.00320 -0.00793 0.00605 D25 -0.57566 -0.00004 -0.00145 -0.00739 -0.00884 -0.58450 D26 1.54635 -0.00004 -0.00146 -0.00740 -0.00886 1.53749 D27 -2.66897 -0.00004 -0.00141 -0.00734 -0.00875 -2.67772 D28 1.25129 -0.00003 -0.00078 -0.00368 -0.00445 1.24684 D29 -2.95711 -0.00005 -0.00081 -0.00336 -0.00417 -2.96128 D30 -0.87148 0.00001 -0.00004 -0.00215 -0.00220 -0.87368 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.110393 0.001800 NO RMS Displacement 0.028586 0.001200 NO Predicted change in Energy=-1.194896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579666 0.663106 -0.419646 2 1 0 -0.154456 -0.170320 -0.997596 3 6 0 0.124051 1.747616 -0.073690 4 1 0 -0.328063 2.561361 0.513529 5 6 0 1.523948 1.965092 -0.460047 6 1 0 1.714530 2.952583 -0.904326 7 6 0 2.525629 1.097046 -0.297164 8 1 0 3.553438 1.327105 -0.599256 9 6 0 2.395674 -0.238447 0.333590 10 6 0 -1.995470 0.519284 -0.026235 11 8 0 -2.727073 1.308179 0.527488 12 8 0 2.745552 -0.592384 1.432508 13 8 0 1.827175 -1.108244 -0.573869 14 8 0 -2.431435 -0.736091 -0.396693 15 6 0 -3.815963 -1.056117 -0.093594 16 1 0 -4.466622 -0.482508 -0.760915 17 1 0 -3.863402 -2.130666 -0.297313 18 1 0 -4.037831 -0.824471 0.953699 19 6 0 1.624249 -2.480167 -0.137977 20 1 0 2.417003 -2.795034 0.550337 21 1 0 0.643364 -2.533577 0.344863 22 1 0 1.650179 -3.045260 -1.075442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099740 0.000000 3 C 1.338307 2.147008 0.000000 4 H 2.130139 3.126614 1.100643 0.000000 5 C 2.474266 2.768752 1.468428 2.175623 0.000000 6 H 3.277187 3.640650 2.161372 2.517053 1.099474 7 C 3.137859 3.046256 2.498151 3.308323 1.335440 8 H 4.189953 4.018636 3.494817 4.222290 2.131956 9 C 3.198877 2.877475 3.044765 3.910249 2.499070 10 C 1.476468 2.192813 2.450188 2.691035 3.829473 11 O 2.434038 3.336195 2.946766 2.706641 4.413382 12 O 4.007968 3.807045 3.823153 4.498638 3.408045 13 O 2.992381 2.232959 3.362550 4.392435 3.090355 14 O 2.321061 2.421944 3.578217 4.015702 4.790142 15 C 3.679083 3.874079 4.835806 5.061639 6.146271 16 H 4.066610 4.329925 5.149758 5.293110 6.478287 17 H 4.313125 4.253191 5.566943 5.930531 6.769436 18 H 4.007227 4.395004 4.999242 5.041823 6.380731 19 C 3.849252 3.039429 4.486521 5.445455 4.458040 20 H 4.677566 3.987182 5.126666 6.018945 4.947446 21 H 3.507001 2.832613 4.332838 5.189461 4.654174 22 H 4.376558 3.395298 5.128766 6.154062 5.049582 6 7 8 9 10 6 H 0.000000 7 C 2.114130 0.000000 8 H 2.473222 1.095709 0.000000 9 C 3.489852 1.482660 2.159068 0.000000 10 C 4.522841 4.565911 5.636604 4.470545 0.000000 11 O 4.947928 5.321232 6.380810 5.354642 1.210045 12 O 4.369278 2.427819 2.909499 1.206361 5.083407 13 O 4.075807 2.329744 2.985223 1.379573 4.190628 14 O 5.572525 5.286093 6.333760 4.907336 1.379591 15 C 6.878468 6.700249 7.761670 6.279770 2.408448 16 H 7.072981 7.183427 8.223272 6.953317 2.765851 17 H 7.571078 7.158061 8.188826 6.569213 3.253443 18 H 7.127977 6.952402 8.041661 6.489834 2.633854 19 C 5.487277 3.692462 4.293002 2.417184 4.702293 20 H 5.970311 3.984763 4.427762 2.565847 5.548608 21 H 5.727637 4.139631 4.925927 2.887618 4.052298 22 H 6.000629 4.304745 4.792362 3.227900 5.205533 11 12 13 14 15 11 O 0.000000 12 O 5.863517 0.000000 13 O 5.271931 2.266071 0.000000 14 O 2.262864 5.492524 4.278509 0.000000 15 C 2.676064 6.752594 5.663778 1.452998 0.000000 16 H 2.809372 7.539140 6.327591 2.083014 1.094395 17 H 3.714458 7.002633 5.788306 2.001311 1.094718 18 H 2.539279 6.804220 6.067312 2.100447 1.095312 19 C 5.807617 2.699531 1.453738 4.422364 5.623682 20 H 6.580151 2.395378 2.111160 5.351958 6.502949 21 H 5.113931 3.061111 2.068103 3.638028 4.718128 22 H 6.378257 3.675086 2.008715 4.738411 5.899104 16 17 18 19 20 16 H 0.000000 17 H 1.815277 0.000000 18 H 1.800195 1.817031 0.000000 19 C 6.440296 5.501077 5.999353 0.000000 20 H 7.379122 6.372078 6.760968 1.096072 0.000000 21 H 5.616189 4.570083 5.020489 1.094588 1.804543 22 H 6.639419 5.642831 6.434499 1.094918 1.814880 21 22 21 H 0.000000 22 H 1.814597 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650397 -0.657513 -0.373785 2 1 0 0.217117 0.153032 -0.977699 3 6 0 -0.028264 -1.759819 -0.034073 4 1 0 0.430944 -2.549670 0.579668 5 6 0 -1.406966 -2.029197 -0.461738 6 1 0 -1.550510 -3.028679 -0.896796 7 6 0 -2.441340 -1.192731 -0.344290 8 1 0 -3.450680 -1.461111 -0.675626 9 6 0 -2.375836 0.155151 0.269880 10 6 0 2.047173 -0.461113 0.062562 11 8 0 2.785848 -1.217307 0.651407 12 8 0 -2.772700 0.512793 1.351498 13 8 0 -1.806939 1.030429 -0.632044 14 8 0 2.453562 0.802693 -0.312822 15 6 0 3.816258 1.172862 0.029582 16 1 0 4.506742 0.611814 -0.607723 17 1 0 3.835040 2.245400 -0.188864 18 1 0 4.011410 0.963591 1.086857 19 6 0 -1.663398 2.414383 -0.210830 20 1 0 -2.488024 2.712428 0.446844 21 1 0 -0.701020 2.507231 0.302328 22 1 0 -1.677328 2.964958 -1.157148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4163300 0.5293517 0.4219084 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 410.5062847178 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001069 -0.000015 0.001129 Ang= 0.18 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) = -0.224957775857 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097015 0.000008274 0.000041184 2 1 -0.000023629 0.000030715 -0.000147994 3 6 -0.000045638 -0.000063566 0.000120332 4 1 0.000010086 -0.000029308 -0.000088208 5 6 -0.000096688 0.000112878 -0.000170727 6 1 0.000018906 0.000000659 0.000056501 7 6 0.000089680 -0.000061602 -0.000034670 8 1 0.000005900 0.000028818 0.000094542 9 6 0.000106120 -0.000034393 0.000001802 10 6 -0.000179035 0.000219187 -0.000082891 11 8 -0.000184731 0.000265118 0.000213419 12 8 0.000015208 -0.000000663 0.000009655 13 8 0.000114169 -0.000081560 -0.000011046 14 8 0.000065993 -0.000342256 0.000096060 15 6 -0.000003005 0.000147999 -0.000154728 16 1 0.000015112 -0.000054483 -0.000035963 17 1 -0.000041236 -0.000006075 0.000038732 18 1 0.000092514 -0.000097729 0.000028108 19 6 -0.000029423 -0.000050346 0.000021878 20 1 0.000013293 0.000009962 -0.000023699 21 1 -0.000019799 -0.000012155 0.000022617 22 1 -0.000020814 0.000010527 0.000005096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342256 RMS 0.000096970 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 0.000421538 RMS 0.000136403 Search for a local minimum. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.46D-05 DEPred=-1.19D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 1.4270D+00 2.5223D-01 Trust test= 1.22D+00 RLast= 8.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00142 0.00957 0.01015 0.01121 0.01218 Eigenvalues --- 0.01298 0.01931 0.01939 0.02072 0.02128 Eigenvalues --- 0.02322 0.02922 0.02955 0.04922 0.05417 Eigenvalues --- 0.10257 0.10301 0.10905 0.11018 0.15472 Eigenvalues --- 0.15955 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16010 0.16028 0.16127 0.16192 0.21011 Eigenvalues --- 0.21963 0.22009 0.22033 0.24665 0.24958 Eigenvalues --- 0.24991 0.25109 0.26699 0.28310 0.32727 Eigenvalues --- 0.33787 0.33937 0.33996 0.34090 0.34137 Eigenvalues --- 0.34147 0.34208 0.34313 0.34382 0.34424 Eigenvalues --- 0.34722 0.36743 0.37849 0.40424 0.49003 Eigenvalues --- 0.49402 0.59100 0.59575 0.87094 1.01251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.03592226D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03074 0.32951 -0.22577 -0.13449 Iteration 1 RMS(Cart)= 0.01730294 RMS(Int)= 0.00014457 Iteration 2 RMS(Cart)= 0.00021338 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07821 0.00005 0.00006 0.00012 0.00018 2.07839 R2 2.52903 -0.00005 0.00025 -0.00015 0.00010 2.52913 R3 2.79012 0.00024 -0.00051 0.00085 0.00034 2.79046 R4 2.07991 -0.00007 0.00014 -0.00012 0.00002 2.07993 R5 2.77493 0.00018 0.00013 0.00012 0.00025 2.77517 R6 2.07770 -0.00002 0.00010 0.00003 0.00013 2.07783 R7 2.52362 0.00034 0.00012 0.00032 0.00044 2.52405 R8 2.07059 -0.00001 0.00009 0.00007 0.00016 2.07075 R9 2.80182 0.00014 0.00000 0.00010 0.00011 2.80193 R10 2.27969 0.00001 0.00001 0.00003 0.00004 2.27974 R11 2.60701 0.00004 0.00003 0.00012 0.00014 2.60716 R12 2.28665 0.00038 0.00018 -0.00003 0.00014 2.28679 R13 2.60705 0.00029 -0.00143 0.00072 -0.00071 2.60634 R14 2.74717 0.00006 -0.00006 0.00015 0.00009 2.74726 R15 2.74577 -0.00008 -0.00019 0.00063 0.00044 2.74621 R16 2.06811 -0.00002 -0.00005 0.00011 0.00006 2.06817 R17 2.06872 0.00000 -0.00009 -0.00003 -0.00012 2.06860 R18 2.06984 -0.00001 0.00005 0.00009 0.00014 2.06998 R19 2.07128 -0.00001 -0.00004 -0.00004 -0.00008 2.07120 R20 2.06847 0.00003 0.00000 0.00011 0.00011 2.06858 R21 2.06909 -0.00001 0.00001 -0.00002 -0.00001 2.06909 A1 2.14917 -0.00003 0.00013 -0.00042 -0.00029 2.14888 A2 2.02302 -0.00003 0.00016 0.00023 0.00039 2.02342 A3 2.11096 0.00005 -0.00029 0.00019 -0.00010 2.11086 A4 2.11888 -0.00014 -0.00016 -0.00053 -0.00069 2.11818 A5 2.15710 0.00026 0.00024 0.00084 0.00108 2.15819 A6 2.00698 -0.00013 -0.00011 -0.00034 -0.00045 2.00653 A7 1.98732 -0.00020 -0.00018 -0.00068 -0.00086 1.98646 A8 2.19779 0.00042 0.00035 0.00136 0.00171 2.19950 A9 2.09795 -0.00023 -0.00017 -0.00073 -0.00091 2.09704 A10 2.13352 -0.00020 -0.00022 -0.00078 -0.00100 2.13251 A11 2.17929 0.00041 0.00044 0.00160 0.00204 2.18133 A12 1.96994 -0.00021 -0.00024 -0.00091 -0.00115 1.96880 A13 2.24770 -0.00010 0.00000 -0.00040 -0.00046 2.24724 A14 1.90095 0.00018 0.00019 0.00079 0.00093 1.90188 A15 2.13381 -0.00008 -0.00012 -0.00020 -0.00037 2.13344 A16 2.26294 0.00014 0.00000 -0.00038 -0.00039 2.26256 A17 1.89665 -0.00038 0.00010 -0.00043 -0.00034 1.89631 A18 2.12360 0.00024 -0.00009 0.00082 0.00072 2.12432 A19 2.04350 0.00001 -0.00012 -0.00004 -0.00016 2.04333 A20 2.03256 0.00011 -0.00118 0.00116 -0.00002 2.03253 A21 1.90063 0.00003 -0.00056 0.00046 -0.00010 1.90053 A22 1.79124 0.00005 -0.00024 0.00044 0.00020 1.79144 A23 1.92399 -0.00010 0.00025 -0.00038 -0.00013 1.92386 A24 1.95545 -0.00003 0.00039 -0.00013 0.00026 1.95572 A25 1.93024 0.00011 -0.00064 0.00003 -0.00061 1.92963 A26 1.95708 -0.00007 0.00080 -0.00038 0.00042 1.95750 A27 1.93739 -0.00003 -0.00013 -0.00027 -0.00040 1.93699 A28 1.87906 0.00003 0.00018 0.00045 0.00064 1.87970 A29 1.79982 -0.00001 -0.00014 -0.00023 -0.00037 1.79946 A30 1.93597 0.00001 -0.00004 0.00000 -0.00004 1.93592 A31 1.95227 0.00001 0.00008 0.00009 0.00017 1.95244 A32 1.95381 -0.00001 0.00004 -0.00005 0.00000 1.95381 D1 -3.13166 -0.00010 -0.00123 -0.00198 -0.00320 -3.13486 D2 0.03410 -0.00003 0.00020 -0.00040 -0.00020 0.03390 D3 0.00186 -0.00005 -0.00031 -0.00196 -0.00227 -0.00041 D4 -3.11557 0.00002 0.00112 -0.00038 0.00074 -3.11484 D5 -3.04811 0.00002 0.01232 0.02315 0.03547 -3.01264 D6 0.09352 0.00012 0.00962 0.02552 0.03514 0.12866 D7 0.10100 -0.00002 0.01147 0.02314 0.03461 0.13561 D8 -3.04055 0.00008 0.00877 0.02551 0.03428 -3.00627 D9 2.27065 -0.00004 -0.00072 -0.00161 -0.00234 2.26831 D10 -0.88838 -0.00015 -0.00128 -0.00492 -0.00620 -0.89458 D11 -0.84819 0.00003 0.00062 -0.00013 0.00050 -0.84769 D12 2.27597 -0.00008 0.00006 -0.00343 -0.00336 2.27260 D13 -3.13012 0.00011 0.00084 0.00405 0.00489 -3.12523 D14 -0.02254 0.00000 0.00023 0.00068 0.00091 -0.02163 D15 -0.00698 0.00000 0.00025 0.00055 0.00080 -0.00617 D16 3.10060 -0.00011 -0.00036 -0.00281 -0.00317 3.09743 D17 -1.82573 0.00005 -0.00365 -0.00244 -0.00609 -1.83182 D18 1.35682 0.00007 -0.00171 -0.00752 -0.00922 1.34760 D19 1.28464 -0.00005 -0.00421 -0.00554 -0.00975 1.27489 D20 -1.81599 -0.00002 -0.00227 -0.01061 -0.01288 -1.82887 D21 3.13568 0.00000 -0.00057 0.00448 0.00391 3.13959 D22 0.03184 0.00002 0.00122 -0.00019 0.00103 0.03287 D23 -3.13558 0.00000 -0.00100 0.00128 0.00029 -3.13529 D24 0.00605 0.00009 -0.00344 0.00343 -0.00001 0.00604 D25 -0.58450 -0.00004 -0.00206 -0.00773 -0.00978 -0.59428 D26 1.53749 -0.00003 -0.00207 -0.00760 -0.00967 1.52782 D27 -2.67772 -0.00003 -0.00201 -0.00756 -0.00957 -2.68729 D28 1.24684 0.00001 -0.00107 -0.00336 -0.00443 1.24241 D29 -2.96128 0.00002 -0.00099 -0.00308 -0.00407 -2.96535 D30 -0.87368 -0.00009 -0.00007 -0.00346 -0.00353 -0.87721 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.075769 0.001800 NO RMS Displacement 0.017290 0.001200 NO Predicted change in Energy=-7.966884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582332 0.667697 -0.430079 2 1 0 -0.158054 -0.161675 -1.014693 3 6 0 0.123982 1.746828 -0.072587 4 1 0 -0.328468 2.557612 0.518476 5 6 0 1.525649 1.964713 -0.452747 6 1 0 1.718449 2.955306 -0.889263 7 6 0 2.527734 1.096783 -0.289840 8 1 0 3.556875 1.331582 -0.583960 9 6 0 2.399639 -0.242170 0.334056 10 6 0 -1.999989 0.525397 -0.042157 11 8 0 -2.739272 1.323787 0.487393 12 8 0 2.752505 -0.601436 1.430312 13 8 0 1.825427 -1.107204 -0.574474 14 8 0 -2.426074 -0.740805 -0.384820 15 6 0 -3.810998 -1.061597 -0.083214 16 1 0 -4.460473 -0.504643 -0.765681 17 1 0 -3.852169 -2.140239 -0.265160 18 1 0 -4.040195 -0.809200 0.957764 19 6 0 1.619320 -2.479821 -0.142112 20 1 0 2.418670 -2.802244 0.534914 21 1 0 0.644132 -2.530023 0.352600 22 1 0 1.630454 -3.040562 -1.082475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099838 0.000000 3 C 1.338359 2.146973 0.000000 4 H 2.129784 3.126366 1.100652 0.000000 5 C 2.475146 2.769867 1.468559 2.175443 0.000000 6 H 3.276828 3.640408 2.160950 2.515901 1.099542 7 C 3.142657 3.053291 2.499557 3.308366 1.335671 8 H 4.194932 4.026915 3.495524 4.220711 2.131654 9 C 3.209971 2.892645 3.049605 3.913484 2.500650 10 C 1.476646 2.193312 2.450320 2.690387 3.830187 11 O 2.434050 3.335498 2.948010 2.708369 4.414091 12 O 4.024039 3.826590 3.831733 4.505932 3.411188 13 O 2.994733 2.240985 3.360403 4.389155 3.088909 14 O 2.320628 2.424056 3.576115 4.011913 4.789630 15 C 3.679002 3.875759 4.834400 5.058529 6.146129 16 H 4.065339 4.323244 5.154292 5.300936 6.483000 17 H 4.313182 4.257112 5.563825 5.924555 6.768068 18 H 4.008011 4.402374 4.993523 5.030438 6.376735 19 C 3.851891 3.048648 4.483908 5.441138 4.456360 20 H 4.688039 4.001673 5.131150 6.022880 4.949428 21 H 3.513149 2.849924 4.329295 5.182422 4.650624 22 H 4.367291 3.389889 5.119418 6.143287 5.045822 6 7 8 9 10 6 H 0.000000 7 C 2.113849 0.000000 8 H 2.471740 1.095796 0.000000 9 C 3.490613 1.482717 2.158389 0.000000 10 C 4.522038 4.570350 5.641119 4.481899 0.000000 11 O 4.942501 5.328881 6.386652 5.374397 1.210119 12 O 4.370368 2.427631 2.905317 1.206384 5.101383 13 O 4.076092 2.330625 2.990933 1.379649 4.193155 14 O 5.576090 5.284503 6.334835 4.904379 1.379215 15 C 6.881861 6.699315 7.762963 6.278343 2.408317 16 H 7.082767 7.185125 8.226944 6.952658 2.763775 17 H 7.575346 7.154166 8.188352 6.561008 3.253601 18 H 7.123552 6.951761 8.042098 6.494767 2.635040 19 C 5.487136 3.693120 4.298388 2.417171 4.705393 20 H 5.972267 3.986794 4.431242 2.568012 5.561542 21 H 5.725838 4.136957 4.926785 2.883821 4.059901 22 H 5.999626 4.307088 4.803672 3.229428 5.194078 11 12 13 14 15 11 O 0.000000 12 O 5.895353 0.000000 13 O 5.279560 2.265930 0.000000 14 O 2.263048 5.489245 4.271473 0.000000 15 C 2.676610 6.751450 5.657976 1.453233 0.000000 16 H 2.806400 7.540477 6.317608 2.083172 1.094430 17 H 3.715421 6.990297 5.779094 2.001619 1.094655 18 H 2.542298 6.812286 6.069768 2.100618 1.095387 19 C 5.819023 2.699065 1.453785 4.410023 5.612770 20 H 6.605358 2.399320 2.110885 5.344809 6.497745 21 H 5.130053 3.053874 2.068656 3.629222 4.711092 22 H 6.372326 3.677286 2.008470 4.714980 5.875732 16 17 18 19 20 16 H 0.000000 17 H 1.815414 0.000000 18 H 1.799903 1.817296 0.000000 19 C 6.422932 5.483398 6.002568 0.000000 20 H 7.368386 6.356240 6.772589 1.096029 0.000000 21 H 5.604436 4.555248 5.026965 1.094648 1.804530 22 H 6.605349 5.615848 6.426338 1.094914 1.814945 21 22 21 H 0.000000 22 H 1.814641 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654941 -0.661805 -0.378842 2 1 0 0.222583 0.142439 -0.991949 3 6 0 -0.025675 -1.758845 -0.026041 4 1 0 0.433965 -2.543425 0.594122 5 6 0 -1.405297 -2.031790 -0.448903 6 1 0 -1.549030 -3.035616 -0.873951 7 6 0 -2.441538 -1.196774 -0.335020 8 1 0 -3.451414 -1.472193 -0.659152 9 6 0 -2.380763 0.156003 0.268925 10 6 0 2.052863 -0.463702 0.053654 11 8 0 2.800669 -1.226908 0.621713 12 8 0 -2.782835 0.520881 1.346220 13 8 0 -1.806003 1.025351 -0.635130 14 8 0 2.446655 0.810737 -0.297017 15 6 0 3.808693 1.184624 0.044958 16 1 0 4.499736 0.639424 -0.605420 17 1 0 3.818989 2.260877 -0.154643 18 1 0 4.010875 0.957690 1.097334 19 6 0 -1.661949 2.411310 -0.220574 20 1 0 -2.494458 2.716834 0.423525 21 1 0 -0.706450 2.503717 0.305483 22 1 0 -1.660326 2.955638 -1.170596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4162024 0.5292297 0.4210813 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 410.4250373462 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000439 0.000132 -0.000565 Ang= 0.08 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) = -0.224963512830 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311439 0.000069531 -0.000039552 2 1 -0.000002286 0.000016274 0.000064985 3 6 -0.000057307 -0.000147302 -0.000154755 4 1 0.000075040 -0.000046369 0.000007151 5 6 0.000045137 -0.000099579 0.000145517 6 1 -0.000002242 -0.000032616 -0.000053852 7 6 0.000001200 0.000058351 0.000086016 8 1 -0.000014441 0.000005415 -0.000034667 9 6 -0.000445854 0.000047984 -0.000090305 10 6 -0.000028864 0.000434082 -0.000043448 11 8 -0.000129032 0.000131193 0.000186748 12 8 0.000137974 -0.000000767 0.000001621 13 8 0.000139246 0.000037431 -0.000005779 14 8 -0.000184452 -0.000524426 0.000075668 15 6 0.000043252 0.000265456 -0.000156445 16 1 0.000010719 -0.000084230 -0.000050777 17 1 -0.000021430 -0.000004712 0.000047871 18 1 0.000136107 -0.000139610 -0.000001340 19 6 -0.000005254 -0.000015602 0.000028679 20 1 0.000009314 0.000010426 -0.000025241 21 1 -0.000000274 0.000003670 0.000004196 22 1 -0.000017992 0.000015398 0.000007709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524426 RMS 0.000134148 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 0.000473579 RMS 0.000105518 Search for a local minimum. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -5.74D-06 DEPred=-7.97D-06 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 1.4270D+00 2.2689D-01 Trust test= 7.20D-01 RLast= 7.56D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00121 0.00956 0.01015 0.01119 0.01241 Eigenvalues --- 0.01288 0.01931 0.01937 0.02074 0.02129 Eigenvalues --- 0.02666 0.02921 0.03031 0.05244 0.05514 Eigenvalues --- 0.10266 0.10404 0.10906 0.11082 0.15390 Eigenvalues --- 0.15955 0.15996 0.16000 0.16000 0.16005 Eigenvalues --- 0.16019 0.16063 0.16160 0.16325 0.20831 Eigenvalues --- 0.22002 0.22029 0.22049 0.24789 0.24925 Eigenvalues --- 0.24995 0.25135 0.26709 0.29678 0.32722 Eigenvalues --- 0.33810 0.33937 0.33984 0.34097 0.34137 Eigenvalues --- 0.34148 0.34250 0.34315 0.34386 0.34424 Eigenvalues --- 0.34846 0.37651 0.38378 0.40600 0.49244 Eigenvalues --- 0.49869 0.59328 0.62284 0.85742 1.01261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.60127147D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86903 0.28468 -0.25951 0.09958 0.00622 Iteration 1 RMS(Cart)= 0.00442914 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07839 -0.00005 -0.00003 -0.00005 -0.00007 2.07832 R2 2.52913 -0.00023 -0.00005 -0.00020 -0.00025 2.52888 R3 2.79046 0.00017 0.00010 0.00020 0.00030 2.79076 R4 2.07993 -0.00006 0.00001 -0.00016 -0.00015 2.07978 R5 2.77517 -0.00016 -0.00012 -0.00011 -0.00023 2.77494 R6 2.07783 -0.00001 -0.00001 0.00000 0.00000 2.07783 R7 2.52405 -0.00026 -0.00011 -0.00011 -0.00022 2.52383 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07076 R9 2.80193 -0.00011 -0.00008 -0.00009 -0.00017 2.80176 R10 2.27974 0.00004 0.00000 0.00004 0.00004 2.27977 R11 2.60716 -0.00009 -0.00001 -0.00012 -0.00013 2.60703 R12 2.28679 0.00025 0.00002 0.00009 0.00012 2.28691 R13 2.60634 0.00047 0.00033 0.00020 0.00053 2.60687 R14 2.74726 -0.00001 0.00000 -0.00001 -0.00001 2.74725 R15 2.74621 -0.00020 0.00021 -0.00081 -0.00061 2.74561 R16 2.06817 -0.00002 0.00005 -0.00015 -0.00010 2.06807 R17 2.06860 0.00000 0.00000 -0.00001 0.00000 2.06859 R18 2.06998 -0.00006 0.00000 -0.00011 -0.00011 2.06987 R19 2.07120 -0.00001 0.00001 -0.00004 -0.00004 2.07116 R20 2.06858 0.00000 -0.00001 0.00004 0.00003 2.06861 R21 2.06909 -0.00001 0.00000 -0.00005 -0.00004 2.06904 A1 2.14888 -0.00006 -0.00005 -0.00014 -0.00019 2.14869 A2 2.02342 -0.00005 0.00003 -0.00022 -0.00020 2.02322 A3 2.11086 0.00011 0.00002 0.00036 0.00039 2.11125 A4 2.11818 0.00009 0.00009 0.00020 0.00029 2.11848 A5 2.15819 -0.00010 -0.00017 0.00002 -0.00014 2.15804 A6 2.00653 0.00000 0.00009 -0.00022 -0.00013 2.00640 A7 1.98646 0.00010 0.00012 0.00011 0.00023 1.98668 A8 2.19950 -0.00017 -0.00025 -0.00005 -0.00030 2.19919 A9 2.09704 0.00007 0.00015 -0.00005 0.00010 2.09714 A10 2.13251 0.00006 0.00011 -0.00005 0.00007 2.13258 A11 2.18133 -0.00016 -0.00027 0.00007 -0.00020 2.18113 A12 1.96880 0.00010 0.00018 0.00000 0.00018 1.96897 A13 2.24724 -0.00006 0.00000 -0.00030 -0.00030 2.24695 A14 1.90188 0.00001 -0.00011 0.00024 0.00014 1.90202 A15 2.13344 0.00004 0.00001 0.00003 0.00005 2.13349 A16 2.26256 0.00014 -0.00026 0.00088 0.00062 2.26318 A17 1.89631 -0.00028 0.00038 -0.00155 -0.00117 1.89514 A18 2.12432 0.00014 -0.00012 0.00067 0.00055 2.12487 A19 2.04333 -0.00004 0.00002 -0.00017 -0.00015 2.04318 A20 2.03253 0.00011 0.00033 -0.00031 0.00002 2.03255 A21 1.90053 0.00007 0.00013 0.00024 0.00037 1.90090 A22 1.79144 0.00001 0.00003 -0.00010 -0.00007 1.79138 A23 1.92386 -0.00013 0.00004 -0.00071 -0.00067 1.92319 A24 1.95572 -0.00003 -0.00003 -0.00013 -0.00017 1.95555 A25 1.92963 0.00015 -0.00014 0.00133 0.00119 1.93081 A26 1.95750 -0.00009 0.00000 -0.00075 -0.00075 1.95675 A27 1.93699 -0.00002 0.00004 -0.00021 -0.00017 1.93681 A28 1.87970 0.00000 -0.00003 0.00014 0.00011 1.87980 A29 1.79946 -0.00001 0.00002 -0.00015 -0.00012 1.79934 A30 1.93592 0.00002 -0.00002 0.00014 0.00012 1.93605 A31 1.95244 0.00001 -0.00001 0.00006 0.00006 1.95249 A32 1.95381 0.00000 0.00000 -0.00001 -0.00001 1.95380 D1 -3.13486 0.00005 0.00102 -0.00027 0.00074 -3.13411 D2 0.03390 0.00000 0.00014 -0.00044 -0.00030 0.03360 D3 -0.00041 0.00002 0.00022 -0.00022 0.00000 -0.00042 D4 -3.11484 -0.00004 -0.00066 -0.00038 -0.00105 -3.11589 D5 -3.01264 -0.00006 -0.00086 0.00294 0.00209 -3.01055 D6 0.12866 0.00002 -0.00048 0.00380 0.00332 0.13198 D7 0.13561 -0.00003 -0.00011 0.00290 0.00279 0.13840 D8 -3.00627 0.00006 0.00026 0.00375 0.00401 -3.00226 D9 2.26831 0.00001 0.00085 -0.00082 0.00003 2.26835 D10 -0.89458 0.00007 0.00155 -0.00015 0.00140 -0.89317 D11 -0.84769 -0.00004 0.00002 -0.00098 -0.00095 -0.84865 D12 2.27260 0.00002 0.00072 -0.00030 0.00041 2.27302 D13 -3.12523 -0.00005 -0.00068 -0.00044 -0.00112 -3.12635 D14 -0.02163 0.00001 0.00005 0.00030 0.00035 -0.02128 D15 -0.00617 0.00001 0.00005 0.00027 0.00032 -0.00585 D16 3.09743 0.00007 0.00079 0.00101 0.00179 3.09922 D17 -1.83182 -0.00011 -0.00187 -0.00249 -0.00436 -1.83618 D18 1.34760 0.00002 0.00043 -0.00176 -0.00133 1.34627 D19 1.27489 -0.00006 -0.00120 -0.00182 -0.00301 1.27188 D20 -1.82887 0.00008 0.00110 -0.00109 0.00001 -1.82886 D21 3.13959 -0.00007 -0.00124 0.00032 -0.00092 3.13867 D22 0.03287 0.00006 0.00088 0.00100 0.00188 0.03476 D23 -3.13529 0.00000 0.00024 0.00156 0.00180 -3.13349 D24 0.00604 0.00007 0.00058 0.00234 0.00291 0.00895 D25 -0.59428 -0.00003 0.00025 -0.00384 -0.00359 -0.59786 D26 1.52782 -0.00002 0.00024 -0.00371 -0.00347 1.52435 D27 -2.68729 -0.00003 0.00023 -0.00373 -0.00350 -2.69079 D28 1.24241 0.00004 0.00008 -0.00128 -0.00120 1.24121 D29 -2.96535 0.00004 0.00011 -0.00137 -0.00126 -2.96661 D30 -0.87721 -0.00012 0.00015 -0.00264 -0.00249 -0.87970 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.018264 0.001800 NO RMS Displacement 0.004432 0.001200 NO Predicted change in Energy=-1.928220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581498 0.669479 -0.430331 2 1 0 -0.156655 -0.160273 -1.013921 3 6 0 0.124598 1.748657 -0.073054 4 1 0 -0.327748 2.559740 0.517532 5 6 0 1.526633 1.965655 -0.451883 6 1 0 1.720509 2.955713 -0.889131 7 6 0 2.527604 1.096750 -0.288287 8 1 0 3.557108 1.330165 -0.582244 9 6 0 2.397193 -0.242314 0.334674 10 6 0 -1.999440 0.526745 -0.043006 11 8 0 -2.740585 1.325405 0.483665 12 8 0 2.752022 -0.603320 1.429745 13 8 0 1.821632 -1.105874 -0.574301 14 8 0 -2.422053 -0.742052 -0.381482 15 6 0 -3.806890 -1.064300 -0.082591 16 1 0 -4.455843 -0.510880 -0.768337 17 1 0 -3.845592 -2.143574 -0.261288 18 1 0 -4.038235 -0.809996 0.957387 19 6 0 1.614409 -2.478616 -0.142893 20 1 0 2.415824 -2.803378 0.530529 21 1 0 0.641028 -2.527593 0.355521 22 1 0 1.620790 -3.038051 -1.084051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099799 0.000000 3 C 1.338224 2.146707 0.000000 4 H 2.129770 3.126195 1.100574 0.000000 5 C 2.474823 2.769281 1.468436 2.175186 0.000000 6 H 3.276674 3.639874 2.160995 2.516119 1.099540 7 C 3.141536 3.051540 2.499150 3.307978 1.335553 8 H 4.193762 4.024896 3.495217 4.220601 2.131588 9 C 3.207678 2.889217 3.048754 3.912831 2.500334 10 C 1.476806 2.193292 2.450614 2.691064 3.830253 11 O 2.434602 3.335671 2.949296 2.710445 4.415237 12 O 4.023961 3.824683 3.833219 4.508001 3.411999 13 O 2.991260 2.236301 3.358500 4.387330 3.088090 14 O 2.320011 2.422906 3.575499 4.012003 4.788398 15 C 3.678324 3.874126 4.834192 5.059470 6.145199 16 H 4.064240 4.320446 5.154548 5.303144 6.482545 17 H 4.312327 4.255373 5.563030 5.924775 6.766306 18 H 4.007948 4.401689 4.993766 5.031531 6.376366 19 C 3.849043 3.044679 4.482662 5.439960 4.455864 20 H 4.686996 3.998622 5.131769 6.024151 4.949693 21 H 3.511895 2.848837 4.328591 5.181287 4.650320 22 H 4.361560 3.383169 5.115984 6.139799 5.044361 6 7 8 9 10 6 H 0.000000 7 C 2.113802 0.000000 8 H 2.471777 1.095797 0.000000 9 C 3.490412 1.482626 2.158432 0.000000 10 C 4.522592 4.569376 5.640168 4.479339 0.000000 11 O 4.944070 5.329354 6.387263 5.373705 1.210180 12 O 4.371261 2.427393 2.904244 1.206404 5.101219 13 O 4.075025 2.330613 2.991025 1.379580 4.189070 14 O 5.576019 5.281002 6.331252 4.897729 1.379498 15 C 6.882089 6.696138 7.759612 6.272194 2.408291 16 H 7.083726 7.182162 8.223835 6.946428 2.763455 17 H 7.574853 7.149690 8.183511 6.553040 3.253694 18 H 7.124137 6.949650 8.039900 6.490360 2.635213 19 C 5.486352 3.693008 4.298130 2.416996 4.701284 20 H 5.972104 3.986722 4.430233 2.568610 5.559966 21 H 5.725477 4.136366 4.925975 2.882196 4.057077 22 H 5.997762 4.307219 4.804420 3.229819 5.186290 11 12 13 14 15 11 O 0.000000 12 O 5.897778 0.000000 13 O 5.276763 2.265919 0.000000 14 O 2.263697 5.483689 4.263614 0.000000 15 C 2.677376 6.746776 5.650111 1.452912 0.000000 16 H 2.807412 7.536142 6.308594 2.083122 1.094377 17 H 3.716156 6.982871 5.769941 2.001293 1.094652 18 H 2.543275 6.809804 6.063963 2.099818 1.095329 19 C 5.816280 2.698905 1.453779 4.400636 5.603071 20 H 6.605876 2.400390 2.110742 5.337217 6.490183 21 H 5.128091 3.051734 2.068739 3.621297 4.702886 22 H 6.365459 3.677876 2.008355 4.702105 5.861597 16 17 18 19 20 16 H 0.000000 17 H 1.815267 0.000000 18 H 1.800552 1.816786 0.000000 19 C 6.411795 5.471552 5.995606 0.000000 20 H 7.359511 6.345680 6.768358 1.096008 0.000000 21 H 5.595380 4.545072 5.020745 1.094662 1.804602 22 H 6.588758 5.599853 6.415315 1.094891 1.814944 21 22 21 H 0.000000 22 H 1.814626 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653769 -0.663853 -0.378769 2 1 0 0.221217 0.140707 -0.991257 3 6 0 -0.027143 -1.760486 -0.025786 4 1 0 0.432009 -2.545322 0.594274 5 6 0 -1.407288 -2.032097 -0.447369 6 1 0 -1.552492 -3.035550 -0.872793 7 6 0 -2.442112 -1.195549 -0.333229 8 1 0 -3.452494 -1.469280 -0.657222 9 6 0 -2.378454 0.157627 0.269299 10 6 0 2.052027 -0.465757 0.053187 11 8 0 2.801404 -1.229314 0.618830 12 8 0 -2.782450 0.524784 1.345123 13 8 0 -1.801805 1.024909 -0.635432 14 8 0 2.442720 0.810905 -0.293955 15 6 0 3.804847 1.185734 0.045259 16 1 0 4.495184 0.643414 -0.608182 17 1 0 3.813044 2.262502 -0.151637 18 1 0 4.009069 0.957300 1.096856 19 6 0 -1.656032 2.411125 -0.222356 20 1 0 -2.490489 2.719491 0.417820 21 1 0 -0.702434 2.502102 0.307418 22 1 0 -1.649254 2.953901 -1.173216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4156587 0.5300564 0.4214515 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 410.4942404362 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000175 0.000009 0.000253 Ang= 0.04 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) = -0.224965912231 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101671 0.000037063 0.000001946 2 1 -0.000015890 -0.000021172 0.000011180 3 6 -0.000059562 -0.000035609 -0.000010154 4 1 0.000031651 -0.000013621 0.000001184 5 6 0.000010350 0.000016017 -0.000018675 6 1 0.000000816 -0.000006359 -0.000002355 7 6 0.000018374 0.000003617 0.000015767 8 1 -0.000000059 0.000003391 0.000010528 9 6 -0.000075222 -0.000012006 -0.000064385 10 6 0.000013751 0.000369402 0.000028890 11 8 0.000006990 -0.000071284 0.000008475 12 8 0.000018805 0.000000531 0.000038464 13 8 0.000076032 0.000018052 -0.000009808 14 8 -0.000076895 -0.000229390 0.000014312 15 6 -0.000005737 0.000137633 -0.000064986 16 1 -0.000004491 -0.000053844 -0.000017333 17 1 -0.000045322 -0.000039369 0.000020626 18 1 0.000035152 -0.000087328 0.000015823 19 6 -0.000027698 -0.000019675 0.000034735 20 1 0.000009468 0.000006087 -0.000019339 21 1 0.000003638 -0.000011037 0.000007958 22 1 -0.000015823 0.000008902 -0.000002850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369402 RMS 0.000065423 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 0.000287996 RMS 0.000045031 Search for a local minimum. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -2.40D-06 DEPred=-1.93D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 1.4270D+00 3.6438D-02 Trust test= 1.24D+00 RLast= 1.21D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00142 0.00821 0.01020 0.01101 0.01269 Eigenvalues --- 0.01303 0.01932 0.01940 0.02074 0.02132 Eigenvalues --- 0.02808 0.02914 0.03129 0.05355 0.05457 Eigenvalues --- 0.09378 0.10273 0.10907 0.10957 0.14763 Eigenvalues --- 0.15918 0.15976 0.15998 0.16000 0.16001 Eigenvalues --- 0.16022 0.16091 0.16154 0.16418 0.19383 Eigenvalues --- 0.21968 0.22017 0.22049 0.24771 0.24942 Eigenvalues --- 0.24993 0.25410 0.26983 0.30104 0.32755 Eigenvalues --- 0.33816 0.33936 0.33947 0.34131 0.34145 Eigenvalues --- 0.34147 0.34266 0.34317 0.34381 0.34427 Eigenvalues --- 0.34871 0.37721 0.39618 0.39723 0.48202 Eigenvalues --- 0.49437 0.58704 0.63372 0.87640 1.01222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.79156576D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41066 -0.32862 -0.13517 0.04636 0.00677 Iteration 1 RMS(Cart)= 0.00317829 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07832 0.00000 -0.00002 0.00004 0.00002 2.07834 R2 2.52888 -0.00004 -0.00012 0.00002 -0.00010 2.52878 R3 2.79076 0.00007 0.00017 0.00014 0.00032 2.79107 R4 2.07978 -0.00002 -0.00008 -0.00003 -0.00011 2.07968 R5 2.77494 0.00002 -0.00006 0.00010 0.00004 2.77499 R6 2.07783 0.00000 -0.00001 0.00001 0.00000 2.07783 R7 2.52383 0.00001 -0.00005 0.00003 -0.00002 2.52381 R8 2.07076 0.00000 0.00000 0.00001 0.00001 2.07077 R9 2.80176 0.00000 -0.00004 0.00001 -0.00003 2.80173 R10 2.27977 0.00004 0.00002 0.00005 0.00007 2.27984 R11 2.60703 -0.00003 -0.00004 -0.00007 -0.00011 2.60692 R12 2.28691 -0.00005 0.00011 -0.00025 -0.00014 2.28677 R13 2.60687 0.00029 0.00032 0.00040 0.00073 2.60760 R14 2.74725 0.00003 0.00001 0.00007 0.00007 2.74732 R15 2.74561 0.00002 -0.00027 0.00011 -0.00016 2.74545 R16 2.06807 -0.00001 -0.00003 -0.00009 -0.00013 2.06794 R17 2.06859 0.00004 -0.00001 0.00017 0.00016 2.06875 R18 2.06987 -0.00001 -0.00006 0.00003 -0.00003 2.06984 R19 2.07116 -0.00001 -0.00002 -0.00003 -0.00005 2.07111 R20 2.06861 0.00000 0.00002 0.00000 0.00002 2.06863 R21 2.06904 0.00000 -0.00002 0.00000 -0.00002 2.06902 A1 2.14869 0.00000 -0.00007 0.00004 -0.00003 2.14866 A2 2.02322 -0.00005 -0.00011 -0.00027 -0.00038 2.02284 A3 2.11125 0.00005 0.00017 0.00023 0.00040 2.11166 A4 2.11848 0.00002 0.00007 0.00017 0.00023 2.11871 A5 2.15804 0.00001 0.00003 -0.00001 0.00002 2.15806 A6 2.00640 -0.00002 -0.00010 -0.00015 -0.00024 2.00615 A7 1.98668 0.00000 0.00002 0.00005 0.00007 1.98675 A8 2.19919 0.00000 0.00003 -0.00009 -0.00006 2.19913 A9 2.09714 0.00000 -0.00004 0.00003 -0.00001 2.09713 A10 2.13258 0.00000 -0.00005 0.00003 -0.00002 2.13256 A11 2.18113 0.00000 0.00007 -0.00004 0.00003 2.18116 A12 1.96897 0.00000 -0.00001 0.00001 -0.00001 1.96896 A13 2.24695 -0.00003 -0.00015 -0.00012 -0.00027 2.24668 A14 1.90202 0.00003 0.00012 0.00010 0.00022 1.90224 A15 2.13349 0.00000 -0.00001 0.00003 0.00002 2.13351 A16 2.26318 0.00009 0.00022 0.00059 0.00081 2.26399 A17 1.89514 -0.00009 -0.00048 -0.00054 -0.00102 1.89412 A18 2.12487 -0.00001 0.00025 -0.00005 0.00021 2.12508 A19 2.04318 -0.00001 -0.00006 -0.00005 -0.00011 2.04307 A20 2.03255 0.00013 0.00004 0.00044 0.00048 2.03303 A21 1.90090 0.00005 0.00020 0.00024 0.00044 1.90134 A22 1.79138 0.00004 -0.00004 0.00031 0.00026 1.79164 A23 1.92319 -0.00002 -0.00034 0.00013 -0.00021 1.92298 A24 1.95555 -0.00005 -0.00007 -0.00042 -0.00048 1.95507 A25 1.93081 0.00005 0.00054 0.00047 0.00101 1.93183 A26 1.95675 -0.00008 -0.00034 -0.00072 -0.00106 1.95569 A27 1.93681 -0.00002 -0.00009 -0.00015 -0.00023 1.93658 A28 1.87980 0.00003 0.00006 0.00024 0.00031 1.88011 A29 1.79934 -0.00001 -0.00006 -0.00015 -0.00020 1.79913 A30 1.93605 0.00001 0.00006 0.00006 0.00012 1.93616 A31 1.95249 0.00001 0.00002 0.00002 0.00005 1.95254 A32 1.95380 -0.00001 -0.00001 -0.00004 -0.00005 1.95374 D1 -3.13411 0.00001 0.00000 0.00039 0.00039 -3.13372 D2 0.03360 0.00000 -0.00018 0.00016 -0.00002 0.03358 D3 -0.00042 0.00000 -0.00016 0.00008 -0.00008 -0.00050 D4 -3.11589 0.00000 -0.00034 -0.00015 -0.00049 -3.11638 D5 -3.01055 -0.00003 0.00164 -0.00066 0.00098 -3.00957 D6 0.13198 0.00001 0.00225 -0.00043 0.00182 0.13380 D7 0.13840 -0.00002 0.00179 -0.00037 0.00141 0.13981 D8 -3.00226 0.00001 0.00240 -0.00014 0.00226 -3.00000 D9 2.26835 0.00000 -0.00031 -0.00018 -0.00049 2.26786 D10 -0.89317 -0.00001 -0.00013 -0.00053 -0.00066 -0.89384 D11 -0.84865 -0.00001 -0.00048 -0.00040 -0.00088 -0.84953 D12 2.27302 -0.00001 -0.00030 -0.00075 -0.00105 2.27196 D13 -3.12635 0.00001 -0.00005 0.00051 0.00046 -3.12590 D14 -0.02128 0.00001 0.00015 0.00031 0.00046 -0.02083 D15 -0.00585 0.00000 0.00013 0.00015 0.00028 -0.00557 D16 3.09922 0.00000 0.00033 -0.00006 0.00027 3.09950 D17 -1.83618 0.00000 -0.00143 -0.00015 -0.00158 -1.83777 D18 1.34627 0.00001 -0.00046 -0.00052 -0.00098 1.34529 D19 1.27188 0.00000 -0.00125 -0.00034 -0.00159 1.27029 D20 -1.82886 0.00000 -0.00028 -0.00071 -0.00098 -1.82984 D21 3.13867 -0.00001 -0.00021 0.00020 -0.00001 3.13866 D22 0.03476 0.00000 0.00069 -0.00013 0.00056 0.03531 D23 -3.13349 -0.00002 0.00119 -0.00158 -0.00039 -3.13388 D24 0.00895 0.00001 0.00174 -0.00136 0.00038 0.00933 D25 -0.59786 -0.00004 -0.00179 -0.00358 -0.00536 -0.60323 D26 1.52435 -0.00002 -0.00173 -0.00344 -0.00516 1.51919 D27 -2.69079 -0.00002 -0.00174 -0.00345 -0.00519 -2.69598 D28 1.24121 0.00002 -0.00061 -0.00161 -0.00222 1.23899 D29 -2.96661 0.00000 -0.00062 -0.00182 -0.00244 -2.96905 D30 -0.87970 -0.00007 -0.00119 -0.00243 -0.00362 -0.88332 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.016512 0.001800 NO RMS Displacement 0.003179 0.001200 NO Predicted change in Energy=-7.112081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581558 0.671215 -0.431295 2 1 0 -0.157129 -0.158574 -1.015155 3 6 0 0.125159 1.749739 -0.073469 4 1 0 -0.326410 2.560798 0.517640 5 6 0 1.527435 1.965983 -0.451934 6 1 0 1.722023 2.955894 -0.889204 7 6 0 2.527882 1.096591 -0.287803 8 1 0 3.557680 1.329564 -0.581104 9 6 0 2.396486 -0.242464 0.334933 10 6 0 -1.999682 0.528441 -0.044010 11 8 0 -2.741712 1.326570 0.482049 12 8 0 2.751932 -0.603851 1.429717 13 8 0 1.819967 -1.105541 -0.573803 14 8 0 -2.420555 -0.741643 -0.381389 15 6 0 -3.804818 -1.066170 -0.082708 16 1 0 -4.454991 -0.513032 -0.767417 17 1 0 -3.842387 -2.145320 -0.262910 18 1 0 -4.035739 -0.814735 0.958044 19 6 0 1.611872 -2.478119 -0.142161 20 1 0 2.416262 -2.804965 0.526651 21 1 0 0.641042 -2.525526 0.361376 22 1 0 1.612052 -3.036768 -1.083793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099810 0.000000 3 C 1.338172 2.146653 0.000000 4 H 2.129813 3.126196 1.100518 0.000000 5 C 2.474813 2.769244 1.468459 2.174998 0.000000 6 H 3.276572 3.639641 2.161066 2.516225 1.099543 7 C 3.141680 3.051846 2.499124 3.307510 1.335543 8 H 4.193944 4.025265 3.495203 4.220110 2.131575 9 C 3.207906 2.889761 3.048703 3.912265 2.500329 10 C 1.476973 2.193197 2.450997 2.691796 3.830598 11 O 2.435149 3.335767 2.950699 2.712613 4.416649 12 O 4.025085 3.826003 3.833913 4.508112 3.412337 13 O 2.990734 2.236167 3.357876 4.386367 3.087828 14 O 2.319605 2.421720 3.575257 4.012457 4.787780 15 C 3.678236 3.872831 4.834682 5.061090 6.145176 16 H 4.064345 4.319564 5.155528 5.305185 6.483399 17 H 4.312102 4.253723 5.563164 5.926120 6.765613 18 H 4.008700 4.400873 4.995360 5.034611 6.377251 19 C 3.848771 3.044958 4.482167 5.439021 4.455685 20 H 4.689180 4.000361 5.133676 6.026088 4.950715 21 H 3.513151 2.852082 4.328177 5.179871 4.649818 22 H 4.357387 3.379158 5.112950 6.136364 5.043206 6 7 8 9 10 6 H 0.000000 7 C 2.113788 0.000000 8 H 2.471743 1.095804 0.000000 9 C 3.490401 1.482610 2.158418 0.000000 10 C 4.523048 4.569580 5.640438 4.479306 0.000000 11 O 4.945701 5.330496 6.388478 5.374438 1.210106 12 O 4.371486 2.427257 2.903571 1.206439 5.102136 13 O 4.074840 2.330734 2.991561 1.379520 4.188114 14 O 5.575895 5.279668 6.330015 4.895527 1.379882 15 C 6.882834 6.694975 7.758500 6.269696 2.408900 16 H 7.085463 7.182021 8.223915 6.944862 2.763427 17 H 7.574780 7.147792 8.181507 6.549947 3.254609 18 H 7.126135 6.948844 8.039093 6.487625 2.636999 19 C 5.486228 3.693079 4.298522 2.416897 4.700251 20 H 5.972780 3.987221 4.429930 2.569739 5.562177 21 H 5.725245 4.135375 4.925115 2.880044 4.057644 22 H 5.996829 4.307784 4.806561 3.230520 5.180395 11 12 13 14 15 11 O 0.000000 12 O 5.899553 0.000000 13 O 5.276258 2.265909 0.000000 14 O 2.264105 5.482127 4.260454 0.000000 15 C 2.678497 6.744786 5.646320 1.452829 0.000000 16 H 2.807245 7.534944 6.305842 2.083317 1.094309 17 H 3.717589 6.980412 5.765418 2.001487 1.094738 18 H 2.546815 6.807307 6.059738 2.099582 1.095312 19 C 5.815410 2.698780 1.453819 4.396936 5.598006 20 H 6.608802 2.402729 2.110595 5.336350 6.488186 21 H 5.127985 3.047957 2.069005 3.620403 4.700277 22 H 6.359705 3.679151 2.008223 4.692855 5.850462 16 17 18 19 20 16 H 0.000000 17 H 1.814986 0.000000 18 H 1.801115 1.816197 0.000000 19 C 6.407756 5.465737 5.989392 0.000000 20 H 7.358103 6.342651 6.765755 1.095984 0.000000 21 H 5.594091 4.542623 5.015486 1.094672 1.804663 22 H 6.578628 5.587435 6.403443 1.094880 1.814943 21 22 21 H 0.000000 22 H 1.814592 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653763 -0.665581 -0.379186 2 1 0 0.221900 0.138874 -0.992317 3 6 0 -0.028080 -1.761317 -0.025413 4 1 0 0.430011 -2.545997 0.595530 5 6 0 -1.408468 -2.032084 -0.446826 6 1 0 -1.554485 -3.035548 -0.871951 7 6 0 -2.442675 -1.194791 -0.332663 8 1 0 -3.453373 -1.468017 -0.656117 9 6 0 -2.377899 0.158620 0.269180 10 6 0 2.052153 -0.467532 0.052940 11 8 0 2.802165 -1.230462 0.618426 12 8 0 -2.782662 0.526607 1.344470 13 8 0 -1.799948 1.025012 -0.635483 14 8 0 2.441328 0.810174 -0.293589 15 6 0 3.802812 1.187138 0.045484 16 1 0 4.494354 0.644790 -0.606545 17 1 0 3.810167 2.263641 -0.153353 18 1 0 4.006236 0.961927 1.097914 19 6 0 -1.653138 2.411226 -0.222630 20 1 0 -2.490549 2.721884 0.412518 21 1 0 -0.702300 2.500661 0.312362 22 1 0 -1.639835 2.953064 -1.173943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4151001 0.5303316 0.4215458 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 410.5017183933 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 0.000032 0.000128 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224966869096 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026696 0.000038840 0.000026108 2 1 -0.000008274 -0.000021195 0.000000981 3 6 -0.000039563 -0.000015765 0.000008251 4 1 0.000003870 -0.000000190 0.000001895 5 6 0.000006162 0.000023027 -0.000024563 6 1 -0.000005934 -0.000006349 0.000002957 7 6 0.000001455 0.000003823 -0.000001668 8 1 -0.000001678 -0.000001910 0.000007230 9 6 0.000016555 -0.000017441 -0.000012050 10 6 0.000037346 0.000110693 0.000011106 11 8 0.000046438 -0.000108655 -0.000051378 12 8 -0.000018904 0.000000158 0.000015663 13 8 0.000048440 -0.000002599 -0.000020690 14 8 -0.000052667 -0.000028964 0.000036089 15 6 0.000019371 0.000060016 -0.000008072 16 1 -0.000004998 -0.000002865 0.000007479 17 1 -0.000003348 -0.000017765 -0.000009014 18 1 0.000011398 -0.000015998 -0.000009097 19 6 -0.000031653 0.000000472 0.000033798 20 1 0.000004090 0.000008566 -0.000014485 21 1 0.000011963 -0.000014153 0.000010766 22 1 -0.000013373 0.000008252 -0.000011305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110693 RMS 0.000028693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122474 RMS 0.000021296 Search for a local minimum. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -9.57D-07 DEPred=-7.11D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.16D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00134 0.00492 0.01016 0.01091 0.01261 Eigenvalues --- 0.01298 0.01933 0.01946 0.02074 0.02134 Eigenvalues --- 0.02823 0.02918 0.03131 0.05342 0.05626 Eigenvalues --- 0.09681 0.10286 0.10904 0.10967 0.15084 Eigenvalues --- 0.15876 0.15997 0.16000 0.16001 0.16018 Eigenvalues --- 0.16035 0.16096 0.16242 0.16448 0.21166 Eigenvalues --- 0.21973 0.22022 0.22065 0.24738 0.24933 Eigenvalues --- 0.24994 0.25795 0.27097 0.30145 0.33008 Eigenvalues --- 0.33832 0.33915 0.33948 0.34109 0.34144 Eigenvalues --- 0.34148 0.34283 0.34339 0.34383 0.34428 Eigenvalues --- 0.34900 0.37735 0.39501 0.39994 0.49096 Eigenvalues --- 0.50451 0.58645 0.63759 0.89853 1.01212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.57494239D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43670 -0.41282 -0.01320 -0.02325 0.01257 Iteration 1 RMS(Cart)= 0.00299846 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07834 0.00001 0.00001 0.00004 0.00005 2.07839 R2 2.52878 -0.00002 -0.00005 -0.00008 -0.00013 2.52865 R3 2.79107 -0.00006 0.00015 -0.00015 0.00000 2.79107 R4 2.07968 0.00000 -0.00005 -0.00002 -0.00007 2.07961 R5 2.77499 0.00002 0.00002 0.00001 0.00003 2.77502 R6 2.07783 -0.00001 0.00000 -0.00002 -0.00002 2.07781 R7 2.52381 0.00002 -0.00001 0.00000 -0.00001 2.52381 R8 2.07077 0.00000 0.00000 -0.00001 0.00000 2.07077 R9 2.80173 0.00001 -0.00001 0.00001 0.00000 2.80173 R10 2.27984 0.00001 0.00003 0.00001 0.00004 2.27988 R11 2.60692 -0.00001 -0.00005 -0.00004 -0.00009 2.60683 R12 2.28677 -0.00012 -0.00005 -0.00015 -0.00019 2.28657 R13 2.60760 0.00001 0.00035 0.00003 0.00038 2.60798 R14 2.74732 0.00001 0.00003 0.00001 0.00005 2.74737 R15 2.74545 -0.00003 -0.00009 -0.00016 -0.00025 2.74520 R16 2.06794 0.00000 -0.00006 -0.00002 -0.00008 2.06786 R17 2.06875 0.00002 0.00007 0.00006 0.00013 2.06889 R18 2.06984 -0.00001 -0.00002 -0.00006 -0.00008 2.06976 R19 2.07111 -0.00001 -0.00002 -0.00004 -0.00006 2.07105 R20 2.06863 -0.00001 0.00001 -0.00001 -0.00001 2.06863 R21 2.06902 0.00001 -0.00001 0.00002 0.00000 2.06903 A1 2.14866 0.00002 -0.00001 0.00008 0.00006 2.14873 A2 2.02284 -0.00002 -0.00018 -0.00010 -0.00028 2.02256 A3 2.11166 0.00000 0.00019 0.00002 0.00021 2.11187 A4 2.11871 0.00000 0.00010 0.00005 0.00015 2.11886 A5 2.15806 0.00000 0.00002 -0.00001 0.00001 2.15807 A6 2.00615 -0.00001 -0.00012 -0.00004 -0.00016 2.00600 A7 1.98675 -0.00001 0.00003 -0.00002 0.00001 1.98677 A8 2.19913 0.00001 -0.00001 -0.00003 -0.00004 2.19909 A9 2.09713 0.00000 -0.00001 0.00004 0.00003 2.09716 A10 2.13256 0.00000 -0.00002 0.00001 -0.00001 2.13255 A11 2.18116 0.00001 0.00003 0.00000 0.00002 2.18118 A12 1.96896 -0.00001 -0.00001 0.00000 -0.00001 1.96895 A13 2.24668 0.00000 -0.00012 -0.00003 -0.00015 2.24653 A14 1.90224 0.00000 0.00011 0.00005 0.00016 1.90240 A15 2.13351 -0.00001 0.00001 -0.00001 -0.00001 2.13351 A16 2.26399 0.00002 0.00037 0.00020 0.00057 2.26456 A17 1.89412 0.00004 -0.00048 0.00001 -0.00047 1.89365 A18 2.12508 -0.00007 0.00011 -0.00020 -0.00010 2.12498 A19 2.04307 -0.00001 -0.00005 -0.00009 -0.00014 2.04293 A20 2.03303 -0.00003 0.00021 -0.00018 0.00004 2.03307 A21 1.90134 0.00002 0.00021 0.00016 0.00037 1.90170 A22 1.79164 0.00000 0.00011 -0.00003 0.00008 1.79172 A23 1.92298 -0.00001 -0.00012 -0.00014 -0.00026 1.92271 A24 1.95507 -0.00001 -0.00022 -0.00003 -0.00025 1.95482 A25 1.93183 0.00000 0.00049 0.00014 0.00063 1.93246 A26 1.95569 0.00000 -0.00049 -0.00010 -0.00059 1.95510 A27 1.93658 -0.00002 -0.00011 -0.00018 -0.00029 1.93630 A28 1.88011 0.00003 0.00014 0.00029 0.00043 1.88053 A29 1.79913 -0.00002 -0.00009 -0.00018 -0.00027 1.79886 A30 1.93616 0.00000 0.00006 0.00001 0.00006 1.93623 A31 1.95254 0.00001 0.00002 0.00006 0.00008 1.95262 A32 1.95374 0.00000 -0.00002 -0.00001 -0.00003 1.95371 D1 -3.13372 0.00000 0.00014 0.00004 0.00017 -3.13355 D2 0.03358 0.00000 -0.00003 0.00011 0.00009 0.03367 D3 -0.00050 0.00000 -0.00005 0.00009 0.00004 -0.00046 D4 -3.11638 0.00001 -0.00022 0.00017 -0.00005 -3.11643 D5 -3.00957 0.00000 0.00038 -0.00016 0.00022 -3.00935 D6 0.13380 -0.00001 0.00080 -0.00015 0.00064 0.13445 D7 0.13981 -0.00001 0.00056 -0.00021 0.00034 0.14016 D8 -3.00000 -0.00001 0.00097 -0.00020 0.00077 -2.99923 D9 2.26786 0.00000 -0.00027 -0.00035 -0.00062 2.26724 D10 -0.89384 -0.00001 -0.00037 -0.00036 -0.00073 -0.89457 D11 -0.84953 0.00000 -0.00043 -0.00028 -0.00071 -0.85023 D12 2.27196 -0.00001 -0.00053 -0.00029 -0.00082 2.27114 D13 -3.12590 0.00001 0.00023 0.00015 0.00038 -3.12552 D14 -0.02083 0.00000 0.00020 0.00017 0.00037 -0.02046 D15 -0.00557 0.00000 0.00012 0.00014 0.00026 -0.00531 D16 3.09950 0.00000 0.00009 0.00016 0.00025 3.09975 D17 -1.83777 0.00002 -0.00065 -0.00024 -0.00089 -1.83866 D18 1.34529 -0.00001 -0.00038 -0.00058 -0.00096 1.34433 D19 1.27029 0.00001 -0.00068 -0.00023 -0.00090 1.26939 D20 -1.82984 -0.00001 -0.00041 -0.00056 -0.00097 -1.83081 D21 3.13866 0.00001 0.00000 0.00013 0.00013 3.13879 D22 0.03531 -0.00001 0.00025 -0.00018 0.00007 0.03538 D23 -3.13388 0.00000 -0.00004 0.00028 0.00024 -3.13364 D24 0.00933 0.00000 0.00033 0.00029 0.00063 0.00995 D25 -0.60323 -0.00003 -0.00242 -0.00385 -0.00627 -0.60950 D26 1.51919 -0.00002 -0.00233 -0.00376 -0.00609 1.51310 D27 -2.69598 -0.00002 -0.00234 -0.00373 -0.00607 -2.70205 D28 1.23899 -0.00001 -0.00099 -0.00202 -0.00301 1.23598 D29 -2.96905 -0.00001 -0.00109 -0.00201 -0.00309 -2.97214 D30 -0.88332 -0.00002 -0.00165 -0.00221 -0.00386 -0.88718 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.015800 0.001800 NO RMS Displacement 0.002999 0.001200 NO Predicted change in Energy=-3.573365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581606 0.671799 -0.431733 2 1 0 -0.157478 -0.157976 -1.015879 3 6 0 0.125374 1.749975 -0.073640 4 1 0 -0.325745 2.560952 0.517856 5 6 0 1.527670 1.966031 -0.452203 6 1 0 1.722324 2.955808 -0.889714 7 6 0 2.528045 1.096620 -0.287763 8 1 0 3.557921 1.329546 -0.580826 9 6 0 2.396485 -0.242386 0.335042 10 6 0 -1.999709 0.528922 -0.044411 11 8 0 -2.742199 1.326432 0.481700 12 8 0 2.752490 -0.603756 1.429675 13 8 0 1.819061 -1.105346 -0.573158 14 8 0 -2.419852 -0.741652 -0.381685 15 6 0 -3.803924 -1.066847 -0.083497 16 1 0 -4.454550 -0.512056 -0.766368 17 1 0 -3.841717 -2.145572 -0.266603 18 1 0 -4.034017 -0.818856 0.958220 19 6 0 1.610688 -2.477727 -0.140940 20 1 0 2.418809 -2.806491 0.522359 21 1 0 0.643049 -2.523731 0.368826 22 1 0 1.603691 -3.035603 -1.083008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099835 0.000000 3 C 1.338102 2.146648 0.000000 4 H 2.129809 3.126216 1.100482 0.000000 5 C 2.474773 2.769270 1.468476 2.174878 0.000000 6 H 3.276361 3.639398 2.161078 2.516298 1.099529 7 C 3.141836 3.052245 2.499110 3.307176 1.335540 8 H 4.194108 4.025690 3.495193 4.219754 2.131566 9 C 3.208225 2.890474 3.048683 3.911862 2.500340 10 C 1.476972 2.193033 2.451082 2.692108 3.830662 11 O 2.435378 3.335715 2.951401 2.713779 4.417357 12 O 4.025926 3.827188 3.834285 4.508029 3.412544 13 O 2.990225 2.236116 3.357224 4.385459 3.087539 14 O 2.319374 2.420995 3.575091 4.012686 4.787426 15 C 3.677973 3.871944 4.834663 5.061647 6.144931 16 H 4.063642 4.318849 5.154839 5.304681 6.482790 17 H 4.311979 4.252713 5.563302 5.926955 6.765356 18 H 4.009135 4.400157 4.996415 5.036695 6.377872 19 C 3.848406 3.045189 4.481535 5.438021 4.455420 20 H 4.691618 4.002257 5.135799 6.028436 4.951854 21 H 3.514553 2.855704 4.327623 5.178298 4.649151 22 H 4.352529 3.374457 5.109403 6.132448 5.041829 6 7 8 9 10 6 H 0.000000 7 C 2.113791 0.000000 8 H 2.471751 1.095803 0.000000 9 C 3.490411 1.482610 2.158406 0.000000 10 C 4.523034 4.569689 5.640566 4.479444 0.000000 11 O 4.946474 5.331075 6.389091 5.374828 1.210003 12 O 4.371648 2.427189 2.903186 1.206461 5.102870 13 O 4.074621 2.330829 2.992055 1.379474 4.187291 14 O 5.575565 5.279181 6.329556 4.894902 1.380084 15 C 6.882670 6.694486 7.758014 6.268970 2.408983 16 H 7.084847 7.181472 8.223479 6.944243 2.762445 17 H 7.574358 7.147456 8.181064 6.549753 3.255039 18 H 7.127300 6.948538 8.038769 6.486296 2.638216 19 C 5.486022 3.693110 4.298901 2.416772 4.699385 20 H 5.973535 3.987794 4.429604 2.571034 5.565025 21 H 5.724867 4.134158 4.924028 2.877536 4.058771 22 H 5.995702 4.308377 4.808922 3.231323 5.173878 11 12 13 14 15 11 O 0.000000 12 O 5.900499 0.000000 13 O 5.275543 2.265883 0.000000 14 O 2.264136 5.482076 4.258792 0.000000 15 C 2.678524 6.744680 5.644396 1.452695 0.000000 16 H 2.805327 7.534749 6.304563 2.083433 1.094266 17 H 3.718025 6.981269 5.763718 2.001483 1.094808 18 H 2.549142 6.806263 6.056873 2.099246 1.095271 19 C 5.814373 2.698576 1.453844 4.395129 5.595704 20 H 6.612012 2.405537 2.110390 5.337929 6.489671 21 H 5.128001 3.043262 2.069336 3.622214 4.701349 22 H 6.353143 3.680652 2.008040 4.684331 5.841004 16 17 18 19 20 16 H 0.000000 17 H 1.814857 0.000000 18 H 1.801438 1.815860 0.000000 19 C 6.406413 5.463957 5.985207 0.000000 20 H 7.359912 6.344561 6.766065 1.095951 0.000000 21 H 5.596519 4.545316 5.012877 1.094670 1.804674 22 H 6.570451 5.577736 6.392522 1.094882 1.814969 21 22 21 H 0.000000 22 H 1.814571 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653801 -0.666308 -0.379269 2 1 0 0.222506 0.138049 -0.992972 3 6 0 -0.028584 -1.761488 -0.025082 4 1 0 0.428788 -2.546009 0.596526 5 6 0 -1.408961 -2.031941 -0.446788 6 1 0 -1.555135 -3.035366 -0.871920 7 6 0 -2.442984 -1.194411 -0.332733 8 1 0 -3.453755 -1.467499 -0.656072 9 6 0 -2.377924 0.159107 0.268837 10 6 0 2.052117 -0.468285 0.053104 11 8 0 2.802326 -1.230561 0.618992 12 8 0 -2.783379 0.527412 1.343782 13 8 0 -1.798760 1.025081 -0.635378 14 8 0 2.440832 0.809728 -0.293619 15 6 0 3.802122 1.187196 0.045099 16 1 0 4.494137 0.642950 -0.604770 17 1 0 3.810040 2.263177 -0.156909 18 1 0 4.004330 0.965660 1.098499 19 6 0 -1.651521 2.411202 -0.222278 20 1 0 -2.492601 2.723866 0.406957 21 1 0 -0.704125 2.499213 0.319014 22 1 0 -1.630735 2.952249 -1.173910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4151155 0.5304279 0.4215929 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 410.5097799316 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 0.000052 0.000082 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) = -0.224967412279 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075485 0.000000996 0.000007146 2 1 0.000004775 -0.000015505 -0.000000055 3 6 0.000006597 0.000036041 0.000017998 4 1 -0.000012729 0.000009741 0.000007934 5 6 0.000008897 0.000015985 -0.000018723 6 1 -0.000005280 -0.000000335 0.000004891 7 6 -0.000000216 -0.000001281 -0.000014939 8 1 -0.000001214 -0.000003427 0.000001920 9 6 0.000036542 -0.000000122 0.000042219 10 6 0.000065373 -0.000087175 -0.000016218 11 8 0.000008492 -0.000024515 -0.000031283 12 8 -0.000027052 -0.000001959 -0.000007504 13 8 0.000036843 -0.000021172 -0.000036888 14 8 0.000004451 0.000066458 0.000013523 15 6 -0.000002711 -0.000036626 0.000022580 16 1 -0.000013685 0.000026095 0.000021960 17 1 0.000010795 -0.000000655 -0.000023879 18 1 -0.000018532 0.000025934 -0.000007336 19 6 -0.000030081 0.000012135 0.000025655 20 1 0.000000776 0.000007386 -0.000009457 21 1 0.000015076 -0.000015212 0.000013730 22 1 -0.000011631 0.000007213 -0.000013274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087175 RMS 0.000025314 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 0.000097967 RMS 0.000023160 Search for a local minimum. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -5.43D-07 DEPred=-3.57D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.25D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00110 0.00216 0.01013 0.01088 0.01262 Eigenvalues --- 0.01341 0.01934 0.01941 0.02074 0.02138 Eigenvalues --- 0.02799 0.02927 0.03125 0.05338 0.05667 Eigenvalues --- 0.10251 0.10679 0.10898 0.11225 0.15393 Eigenvalues --- 0.15765 0.15999 0.16000 0.16002 0.16016 Eigenvalues --- 0.16067 0.16161 0.16440 0.16646 0.21959 Eigenvalues --- 0.22017 0.22048 0.23819 0.24818 0.24921 Eigenvalues --- 0.25113 0.25490 0.27244 0.30157 0.32839 Eigenvalues --- 0.33821 0.33936 0.34031 0.34083 0.34138 Eigenvalues --- 0.34162 0.34297 0.34349 0.34419 0.34454 Eigenvalues --- 0.34908 0.37751 0.39702 0.42688 0.49402 Eigenvalues --- 0.53921 0.61199 0.66282 0.86635 1.01465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.06491666D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.24633 -1.17269 -0.19871 0.09459 0.03048 Iteration 1 RMS(Cart)= 0.00612143 RMS(Int)= 0.00003487 Iteration 2 RMS(Cart)= 0.00003594 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07839 0.00001 0.00006 0.00003 0.00009 2.07848 R2 2.52865 0.00005 -0.00014 0.00005 -0.00009 2.52855 R3 2.79107 -0.00005 -0.00003 -0.00002 -0.00005 2.79102 R4 2.07961 0.00002 -0.00008 0.00002 -0.00006 2.07955 R5 2.77502 0.00002 0.00006 0.00002 0.00008 2.77510 R6 2.07781 0.00000 -0.00003 -0.00001 -0.00004 2.07776 R7 2.52381 0.00003 0.00001 -0.00002 -0.00001 2.52379 R8 2.07077 0.00000 -0.00001 -0.00001 -0.00001 2.07075 R9 2.80173 0.00001 0.00002 -0.00001 0.00001 2.80174 R10 2.27988 -0.00001 0.00005 -0.00001 0.00004 2.27992 R11 2.60683 0.00001 -0.00011 0.00001 -0.00010 2.60673 R12 2.28657 -0.00003 -0.00027 0.00007 -0.00020 2.28637 R13 2.60798 -0.00008 0.00049 0.00005 0.00053 2.60851 R14 2.74737 0.00000 0.00006 0.00000 0.00006 2.74743 R15 2.74520 0.00002 -0.00026 0.00000 -0.00027 2.74493 R16 2.06786 0.00001 -0.00010 0.00002 -0.00008 2.06779 R17 2.06889 0.00000 0.00018 0.00001 0.00019 2.06908 R18 2.06976 0.00000 -0.00009 -0.00002 -0.00011 2.06965 R19 2.07105 -0.00001 -0.00007 -0.00005 -0.00012 2.07093 R20 2.06863 -0.00001 -0.00001 -0.00002 -0.00003 2.06860 R21 2.06903 0.00001 0.00001 0.00002 0.00003 2.06906 A1 2.14873 0.00002 0.00011 -0.00001 0.00010 2.14883 A2 2.02256 0.00001 -0.00036 0.00001 -0.00035 2.02222 A3 2.11187 -0.00002 0.00025 0.00000 0.00024 2.11211 A4 2.11886 -0.00001 0.00019 0.00000 0.00019 2.11905 A5 2.15807 0.00000 0.00000 0.00002 0.00001 2.15809 A6 2.00600 0.00000 -0.00019 -0.00002 -0.00021 2.00579 A7 1.98677 -0.00001 0.00002 -0.00003 -0.00001 1.98676 A8 2.19909 0.00001 -0.00007 0.00001 -0.00006 2.19903 A9 2.09716 0.00000 0.00005 0.00002 0.00007 2.09722 A10 2.13255 0.00000 0.00001 -0.00001 0.00001 2.13256 A11 2.18118 0.00001 -0.00001 0.00002 0.00001 2.18119 A12 1.96895 -0.00001 -0.00001 -0.00001 -0.00002 1.96893 A13 2.24653 0.00002 -0.00016 0.00000 -0.00015 2.24638 A14 1.90240 -0.00001 0.00017 0.00003 0.00020 1.90260 A15 2.13351 -0.00001 0.00000 -0.00004 -0.00004 2.13347 A16 2.26456 -0.00004 0.00070 -0.00005 0.00065 2.26521 A17 1.89365 0.00010 -0.00051 0.00013 -0.00037 1.89327 A18 2.12498 -0.00006 -0.00020 -0.00008 -0.00028 2.12470 A19 2.04293 -0.00001 -0.00016 -0.00014 -0.00030 2.04262 A20 2.03307 -0.00004 0.00008 -0.00007 0.00001 2.03307 A21 1.90170 0.00000 0.00045 0.00019 0.00064 1.90234 A22 1.79172 -0.00002 0.00012 -0.00009 0.00003 1.79174 A23 1.92271 0.00001 -0.00026 -0.00012 -0.00038 1.92234 A24 1.95482 0.00001 -0.00033 0.00003 -0.00030 1.95452 A25 1.93246 -0.00004 0.00073 -0.00009 0.00064 1.93310 A26 1.95510 0.00003 -0.00073 0.00008 -0.00065 1.95445 A27 1.93630 -0.00002 -0.00034 -0.00023 -0.00057 1.93573 A28 1.88053 0.00003 0.00052 0.00040 0.00092 1.88146 A29 1.79886 -0.00002 -0.00032 -0.00023 -0.00055 1.79831 A30 1.93623 -0.00001 0.00007 -0.00004 0.00003 1.93626 A31 1.95262 0.00001 0.00009 0.00009 0.00018 1.95281 A32 1.95371 0.00000 -0.00004 0.00001 -0.00004 1.95367 D1 -3.13355 0.00000 0.00025 0.00010 0.00035 -3.13320 D2 0.03367 0.00000 0.00015 0.00008 0.00023 0.03390 D3 -0.00046 0.00000 0.00011 0.00009 0.00020 -0.00026 D4 -3.11643 0.00001 0.00001 0.00007 0.00008 -3.11635 D5 -3.00935 0.00001 -0.00100 0.00000 -0.00100 -3.01036 D6 0.13445 -0.00002 -0.00055 -0.00025 -0.00080 0.13365 D7 0.14016 0.00000 -0.00087 0.00001 -0.00086 0.13930 D8 -2.99923 -0.00003 -0.00042 -0.00024 -0.00066 -2.99988 D9 2.26724 0.00000 -0.00074 -0.00031 -0.00105 2.26619 D10 -0.89457 -0.00001 -0.00095 -0.00019 -0.00114 -0.89571 D11 -0.85023 0.00000 -0.00084 -0.00033 -0.00117 -0.85140 D12 2.27114 0.00000 -0.00105 -0.00021 -0.00126 2.26989 D13 -3.12552 0.00000 0.00050 -0.00003 0.00047 -3.12504 D14 -0.02046 0.00000 0.00042 0.00007 0.00050 -0.01996 D15 -0.00531 0.00000 0.00028 0.00009 0.00038 -0.00493 D16 3.09975 -0.00001 0.00021 0.00019 0.00040 3.10015 D17 -1.83866 0.00002 -0.00050 -0.00055 -0.00105 -1.83971 D18 1.34433 -0.00001 -0.00082 -0.00042 -0.00124 1.34309 D19 1.26939 0.00001 -0.00057 -0.00046 -0.00103 1.26835 D20 -1.83081 -0.00001 -0.00089 -0.00033 -0.00122 -1.83203 D21 3.13879 0.00001 0.00016 -0.00007 0.00008 3.13887 D22 0.03538 -0.00001 -0.00014 0.00005 -0.00009 0.03530 D23 -3.13364 0.00001 0.00004 -0.00045 -0.00042 -3.13405 D24 0.00995 -0.00002 0.00044 -0.00068 -0.00023 0.00972 D25 -0.60950 -0.00003 -0.00746 -0.00527 -0.01273 -0.62223 D26 1.51310 -0.00002 -0.00724 -0.00520 -0.01244 1.50066 D27 -2.70205 -0.00002 -0.00722 -0.00513 -0.01235 -2.71440 D28 1.23598 -0.00003 -0.00363 -0.00302 -0.00665 1.22933 D29 -2.97214 -0.00002 -0.00375 -0.00294 -0.00669 -2.97883 D30 -0.88718 0.00001 -0.00466 -0.00295 -0.00761 -0.89479 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.028412 0.001800 NO RMS Displacement 0.006122 0.001200 NO Predicted change in Energy=-5.149333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581690 0.672099 -0.432353 2 1 0 -0.157878 -0.157769 -1.016686 3 6 0 0.125544 1.750007 -0.074135 4 1 0 -0.325055 2.560923 0.517786 5 6 0 1.527826 1.965950 -0.452986 6 1 0 1.722322 2.955419 -0.891204 7 6 0 2.528271 1.096751 -0.287899 8 1 0 3.558185 1.329676 -0.580800 9 6 0 2.396742 -0.242011 0.335449 10 6 0 -1.999739 0.529093 -0.044980 11 8 0 -2.742491 1.325562 0.482094 12 8 0 2.753461 -0.602954 1.430016 13 8 0 1.818255 -1.105215 -0.571766 14 8 0 -2.419755 -0.741456 -0.383653 15 6 0 -3.803485 -1.067355 -0.085334 16 1 0 -4.455319 -0.507055 -0.762463 17 1 0 -3.842847 -2.144723 -0.276524 18 1 0 -4.030675 -0.827743 0.958918 19 6 0 1.609927 -2.477223 -0.138235 20 1 0 2.425450 -2.809362 0.514127 21 1 0 0.648793 -2.520897 0.383861 22 1 0 1.588966 -3.033632 -1.080980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099884 0.000000 3 C 1.338054 2.146705 0.000000 4 H 2.129854 3.126314 1.100451 0.000000 5 C 2.474780 2.769393 1.468521 2.174754 0.000000 6 H 3.276060 3.639071 2.161092 2.516472 1.099506 7 C 3.142142 3.052924 2.499107 3.306720 1.335534 8 H 4.194403 4.026365 3.495198 4.219290 2.131558 9 C 3.208766 2.891617 3.048645 3.911248 2.500347 10 C 1.476946 2.192817 2.451185 2.692509 3.830762 11 O 2.435628 3.335692 2.952147 2.715030 4.418153 12 O 4.027085 3.828895 3.834690 4.507720 3.412791 13 O 2.989652 2.236227 3.356368 4.384229 3.087153 14 O 2.319265 2.420229 3.575156 4.013236 4.787301 15 C 3.677782 3.871074 4.834762 5.062374 6.144834 16 H 4.062558 4.319101 5.152906 5.301944 6.481478 17 H 4.312066 4.251450 5.563992 5.928650 6.765567 18 H 4.010069 4.398913 4.998615 5.040761 6.379273 19 C 3.848106 3.045764 4.480734 5.436675 4.455064 20 H 4.696732 4.005985 5.140376 6.033676 4.954255 21 H 3.517886 2.862975 4.327144 5.176022 4.648097 22 H 4.343376 3.365440 5.102798 6.125241 5.039240 6 7 8 9 10 6 H 0.000000 7 C 2.113806 0.000000 8 H 2.471798 1.095796 0.000000 9 C 3.490427 1.482615 2.158394 0.000000 10 C 4.522929 4.569914 5.640794 4.479774 0.000000 11 O 4.947417 5.331620 6.389701 5.374989 1.209897 12 O 4.371879 2.427126 2.902760 1.206484 5.103925 13 O 4.074309 2.330956 2.992680 1.379423 4.186352 14 O 5.575060 5.279312 6.329630 4.895426 1.380365 15 C 6.882345 6.694440 7.757927 6.269056 2.409102 16 H 7.082976 7.181082 8.223311 6.944523 2.760120 17 H 7.573664 7.148316 8.181645 6.551892 3.255756 18 H 7.129673 6.948238 8.038407 6.484095 2.640742 19 C 5.485726 3.693108 4.299309 2.416532 4.698544 20 H 5.975119 3.988927 4.428723 2.573721 5.571371 21 H 5.724359 4.131716 4.921590 2.872453 4.062150 22 H 5.993541 4.309447 4.813155 3.232943 5.161890 11 12 13 14 15 11 O 0.000000 12 O 5.901120 0.000000 13 O 5.274439 2.265834 0.000000 14 O 2.264120 5.483680 4.257750 0.000000 15 C 2.678382 6.745776 5.642873 1.452554 0.000000 16 H 2.800212 7.535428 6.304911 2.083738 1.094225 17 H 3.718758 6.985743 5.763317 2.001456 1.094908 18 H 2.554114 6.804188 6.052270 2.098811 1.095213 19 C 5.812876 2.698141 1.453876 4.394480 5.594243 20 H 6.618628 2.411364 2.109968 5.343992 6.495658 21 H 5.128909 3.033574 2.070029 3.629253 4.706986 22 H 6.340922 3.683659 2.007652 4.670137 5.825469 16 17 18 19 20 16 H 0.000000 17 H 1.814722 0.000000 18 H 1.801754 1.815497 0.000000 19 C 6.407686 5.464652 5.978371 0.000000 20 H 7.367177 6.352828 6.768028 1.095888 0.000000 21 H 5.605496 4.555486 5.009480 1.094655 1.804630 22 H 6.558844 5.562545 6.372402 1.094897 1.815040 21 22 21 H 0.000000 22 H 1.814548 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653904 -0.666883 -0.379268 2 1 0 0.223392 0.137426 -0.993670 3 6 0 -0.029186 -1.761464 -0.024772 4 1 0 0.427188 -2.545789 0.597764 5 6 0 -1.409445 -2.031620 -0.447208 6 1 0 -1.555545 -3.034889 -0.872673 7 6 0 -2.443373 -1.193965 -0.333284 8 1 0 -3.454132 -1.466918 -0.656751 9 6 0 -2.378233 0.159560 0.268275 10 6 0 2.052039 -0.468921 0.053630 11 8 0 2.802008 -1.230087 0.621100 12 8 0 -2.784720 0.527986 1.342815 13 8 0 -1.797454 1.025286 -0.635064 14 8 0 2.441160 0.808782 -0.294890 15 6 0 3.802045 1.186725 0.044321 16 1 0 4.495366 0.636652 -0.599150 17 1 0 3.812229 2.261167 -0.166146 18 1 0 4.000503 0.973910 1.100169 19 6 0 -1.650086 2.411194 -0.221185 20 1 0 -2.498459 2.727280 0.396329 21 1 0 -0.709735 2.496859 0.332593 22 1 0 -1.614750 2.950820 -1.173212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4153230 0.5304130 0.4216081 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 410.5111853164 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 0.000103 0.000107 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224968259340 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106929 -0.000028784 -0.000010353 2 1 0.000019777 0.000003785 0.000002039 3 6 0.000052562 0.000066427 0.000017831 4 1 -0.000032242 0.000015482 0.000008127 5 6 -0.000006968 -0.000002047 -0.000007465 6 1 -0.000002520 0.000009841 0.000008459 7 6 -0.000002958 -0.000011263 -0.000030278 8 1 0.000000892 -0.000003897 -0.000005321 9 6 0.000054455 0.000028552 0.000111480 10 6 0.000045059 -0.000321487 -0.000058030 11 8 -0.000019340 0.000069494 -0.000001763 12 8 -0.000033712 -0.000005592 -0.000037978 13 8 0.000021314 -0.000047472 -0.000056078 14 8 0.000092279 0.000188257 0.000013413 15 6 -0.000028124 -0.000146075 0.000043306 16 1 -0.000022295 0.000059772 0.000037515 17 1 0.000030564 0.000028192 -0.000038454 18 1 -0.000041584 0.000074465 -0.000008223 19 6 -0.000025313 0.000027507 0.000009253 20 1 -0.000002739 0.000005025 -0.000002544 21 1 0.000016598 -0.000015376 0.000017531 22 1 -0.000008779 0.000005194 -0.000012467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321487 RMS 0.000061348 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 0.000209386 RMS 0.000040561 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 4 5 6 7 8 9 10 11 12 13 14 DE= -8.47D-07 DEPred=-5.15D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.52D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00064 0.00158 0.01013 0.01087 0.01269 Eigenvalues --- 0.01338 0.01935 0.01937 0.02074 0.02139 Eigenvalues --- 0.02789 0.02928 0.03124 0.05346 0.05628 Eigenvalues --- 0.10258 0.10818 0.10896 0.11524 0.15374 Eigenvalues --- 0.15584 0.15999 0.16000 0.16003 0.16017 Eigenvalues --- 0.16066 0.16169 0.16526 0.16932 0.21530 Eigenvalues --- 0.22012 0.22048 0.22377 0.24845 0.24916 Eigenvalues --- 0.24968 0.26596 0.27291 0.30238 0.32859 Eigenvalues --- 0.33825 0.33940 0.34010 0.34123 0.34137 Eigenvalues --- 0.34251 0.34298 0.34337 0.34413 0.34542 Eigenvalues --- 0.34933 0.37742 0.39695 0.44101 0.49504 Eigenvalues --- 0.56766 0.62624 0.71733 0.88757 1.02269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.20518481D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.79815 -4.37687 1.00085 0.68301 -0.10514 Iteration 1 RMS(Cart)= 0.01427974 RMS(Int)= 0.00018204 Iteration 2 RMS(Cart)= 0.00018775 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07848 0.00000 0.00017 -0.00005 0.00011 2.07859 R2 2.52855 0.00008 -0.00002 -0.00006 -0.00007 2.52848 R3 2.79102 -0.00005 -0.00029 0.00005 -0.00023 2.79079 R4 2.07955 0.00003 -0.00001 0.00000 -0.00001 2.07954 R5 2.77510 0.00001 0.00013 -0.00005 0.00008 2.77518 R6 2.07776 0.00001 -0.00009 0.00004 -0.00005 2.07771 R7 2.52379 0.00003 -0.00004 0.00003 -0.00001 2.52378 R8 2.07075 0.00000 -0.00004 0.00002 -0.00002 2.07074 R9 2.80174 0.00001 0.00003 0.00000 0.00002 2.80176 R10 2.27992 -0.00004 0.00002 -0.00002 0.00000 2.27993 R11 2.60673 0.00004 -0.00008 0.00008 0.00000 2.60673 R12 2.28637 0.00006 -0.00016 0.00006 -0.00010 2.28627 R13 2.60851 -0.00021 0.00052 -0.00016 0.00036 2.60887 R14 2.74743 -0.00001 0.00005 0.00000 0.00005 2.74747 R15 2.74493 0.00006 -0.00032 0.00014 -0.00018 2.74475 R16 2.06779 0.00002 -0.00003 0.00004 0.00001 2.06779 R17 2.06908 -0.00002 0.00022 -0.00004 0.00018 2.06926 R18 2.06965 0.00002 -0.00018 0.00000 -0.00017 2.06948 R19 2.07093 -0.00001 -0.00022 -0.00004 -0.00026 2.07067 R20 2.06860 -0.00001 -0.00008 0.00000 -0.00008 2.06852 R21 2.06906 0.00001 0.00008 0.00001 0.00009 2.06914 A1 2.14883 0.00001 0.00019 -0.00010 0.00009 2.14892 A2 2.02222 0.00005 -0.00034 0.00015 -0.00019 2.02203 A3 2.11211 -0.00005 0.00016 -0.00006 0.00010 2.11221 A4 2.11905 -0.00002 0.00020 -0.00006 0.00014 2.11919 A5 2.15809 0.00000 0.00000 0.00001 0.00000 2.15809 A6 2.00579 0.00002 -0.00020 0.00006 -0.00014 2.00565 A7 1.98676 -0.00001 -0.00006 -0.00003 -0.00009 1.98666 A8 2.19903 0.00002 -0.00010 0.00004 -0.00006 2.19897 A9 2.09722 0.00000 0.00016 -0.00002 0.00015 2.09737 A10 2.13256 0.00000 0.00005 -0.00002 0.00003 2.13258 A11 2.18119 0.00001 -0.00004 0.00003 0.00000 2.18119 A12 1.96893 -0.00001 0.00000 -0.00002 -0.00002 1.96891 A13 2.24638 0.00004 -0.00007 0.00006 0.00000 2.24637 A14 1.90260 -0.00003 0.00019 0.00000 0.00019 1.90278 A15 2.13347 -0.00001 -0.00010 -0.00007 -0.00017 2.13330 A16 2.26521 -0.00010 0.00053 -0.00012 0.00040 2.26561 A17 1.89327 0.00013 0.00017 -0.00003 0.00013 1.89341 A18 2.12470 -0.00003 -0.00069 0.00015 -0.00054 2.12416 A19 2.04262 -0.00002 -0.00057 -0.00015 -0.00073 2.04190 A20 2.03307 -0.00008 -0.00032 0.00001 -0.00031 2.03276 A21 1.90234 -0.00001 0.00099 0.00027 0.00125 1.90359 A22 1.79174 -0.00003 -0.00020 -0.00002 -0.00022 1.79152 A23 1.92234 0.00002 -0.00059 -0.00019 -0.00078 1.92155 A24 1.95452 0.00003 -0.00018 0.00004 -0.00015 1.95438 A25 1.93310 -0.00008 0.00033 -0.00020 0.00013 1.93323 A26 1.95445 0.00007 -0.00036 0.00013 -0.00023 1.95422 A27 1.93573 -0.00001 -0.00103 -0.00026 -0.00129 1.93444 A28 1.88146 0.00003 0.00175 0.00050 0.00225 1.88371 A29 1.79831 -0.00001 -0.00101 -0.00022 -0.00123 1.79708 A30 1.93626 -0.00002 -0.00006 -0.00009 -0.00015 1.93611 A31 1.95281 0.00001 0.00036 0.00008 0.00043 1.95324 A32 1.95367 0.00000 -0.00003 0.00000 -0.00002 1.95365 D1 -3.13320 -0.00001 0.00057 0.00009 0.00066 -3.13254 D2 0.03390 0.00000 0.00050 0.00007 0.00057 0.03447 D3 -0.00026 0.00000 0.00055 -0.00006 0.00050 0.00024 D4 -3.11635 0.00001 0.00048 -0.00007 0.00041 -3.11594 D5 -3.01036 0.00002 -0.00349 -0.00060 -0.00409 -3.01445 D6 0.13365 -0.00003 -0.00395 -0.00065 -0.00460 0.12905 D7 0.13930 0.00001 -0.00347 -0.00047 -0.00394 0.13536 D8 -2.99988 -0.00003 -0.00394 -0.00051 -0.00445 -3.00434 D9 2.26619 0.00000 -0.00167 0.00029 -0.00138 2.26481 D10 -0.89571 0.00000 -0.00151 -0.00010 -0.00160 -0.89731 D11 -0.85140 0.00001 -0.00175 0.00028 -0.00147 -0.85287 D12 2.26989 0.00000 -0.00158 -0.00011 -0.00168 2.26820 D13 -3.12504 0.00000 0.00034 0.00036 0.00070 -3.12434 D14 -0.01996 -0.00001 0.00058 0.00012 0.00070 -0.01927 D15 -0.00493 0.00000 0.00052 -0.00005 0.00047 -0.00446 D16 3.10015 -0.00001 0.00075 -0.00029 0.00046 3.10061 D17 -1.83971 0.00001 -0.00108 0.00001 -0.00107 -1.84078 D18 1.34309 0.00000 -0.00153 0.00018 -0.00135 1.34174 D19 1.26835 0.00001 -0.00086 -0.00021 -0.00107 1.26728 D20 -1.83203 0.00000 -0.00131 -0.00004 -0.00135 -1.83338 D21 3.13887 0.00000 -0.00006 -0.00009 -0.00015 3.13872 D22 0.03530 -0.00001 -0.00048 0.00006 -0.00041 0.03488 D23 -3.13405 0.00001 -0.00113 0.00071 -0.00042 -3.13447 D24 0.00972 -0.00003 -0.00156 0.00067 -0.00088 0.00883 D25 -0.62223 -0.00002 -0.02301 -0.00649 -0.02949 -0.65172 D26 1.50066 -0.00002 -0.02258 -0.00644 -0.02902 1.47164 D27 -2.71440 -0.00001 -0.02235 -0.00632 -0.02867 -2.74307 D28 1.22933 -0.00005 -0.01270 -0.00412 -0.01682 1.21251 D29 -2.97883 -0.00004 -0.01257 -0.00397 -0.01655 -2.99538 D30 -0.89479 0.00004 -0.01337 -0.00393 -0.01730 -0.91209 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.063800 0.001800 NO RMS Displacement 0.014285 0.001200 NO Predicted change in Energy=-8.447705D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581874 0.670914 -0.432946 2 1 0 -0.158010 -0.159388 -1.016738 3 6 0 0.125183 1.749148 -0.075505 4 1 0 -0.325221 2.560195 0.516375 5 6 0 1.527255 1.965381 -0.455125 6 1 0 1.720867 2.954226 -0.895071 7 6 0 2.528317 1.097179 -0.288584 8 1 0 3.558123 1.330448 -0.581560 9 6 0 2.397654 -0.240813 0.336627 10 6 0 -1.999725 0.527749 -0.045375 11 8 0 -2.741948 1.322723 0.484571 12 8 0 2.755286 -0.600202 1.431409 13 8 0 1.818455 -1.105486 -0.568729 14 8 0 -2.421277 -0.741303 -0.388488 15 6 0 -3.804983 -1.066642 -0.089909 16 1 0 -4.458523 -0.490672 -0.752088 17 1 0 -3.850007 -2.139985 -0.301901 18 1 0 -4.025077 -0.846843 0.960110 19 6 0 1.611517 -2.476748 -0.132100 20 1 0 2.443441 -2.815734 0.495325 21 1 0 0.665779 -2.516246 0.417623 22 1 0 1.559578 -3.029817 -1.075667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099943 0.000000 3 C 1.338014 2.146771 0.000000 4 H 2.129898 3.126424 1.100447 0.000000 5 C 2.474786 2.769507 1.468563 2.174692 0.000000 6 H 3.275620 3.638622 2.161044 2.516727 1.099478 7 C 3.142584 3.053772 2.499105 3.306215 1.335528 8 H 4.194835 4.027236 3.495208 4.218779 2.131560 9 C 3.209529 2.893034 3.048594 3.910500 2.500351 10 C 1.476824 2.192628 2.451113 2.692649 3.830701 11 O 2.435696 3.335764 2.952281 2.715311 4.418386 12 O 4.028423 3.830801 3.835059 4.507208 3.413105 13 O 2.989249 2.236565 3.355499 4.382923 3.086734 14 O 2.319426 2.419856 3.575578 4.013990 4.787639 15 C 3.677663 3.870728 4.834778 5.062634 6.144860 16 H 4.059500 4.321366 5.146350 5.291594 6.476876 17 H 4.312657 4.250247 5.565854 5.931726 6.767012 18 H 4.012461 4.397128 5.003631 5.049133 6.382781 19 C 3.848279 3.046961 4.480021 5.435280 4.454655 20 H 4.708602 4.013733 5.151535 6.047028 4.960021 21 H 3.526768 2.879375 4.327702 5.173209 4.646376 22 H 4.323692 3.345585 5.088843 6.110262 5.033698 6 7 8 9 10 6 H 0.000000 7 C 2.113866 0.000000 8 H 2.471933 1.095786 0.000000 9 C 3.490472 1.482627 2.158382 0.000000 10 C 4.522452 4.570182 5.641054 4.480352 0.000000 11 O 4.947922 5.331448 6.389647 5.374202 1.209843 12 O 4.372241 2.427137 2.902413 1.206487 5.105222 13 O 4.073977 2.331120 2.993390 1.379421 4.185672 14 O 5.574130 5.280955 6.331086 4.898814 1.380553 15 C 6.881183 6.695691 7.759064 6.271892 2.408946 16 H 7.076201 7.179975 8.222662 6.946574 2.753600 17 H 7.572151 7.152791 8.185505 6.561085 3.256709 18 H 7.134823 6.948772 8.038797 6.481318 2.646234 19 C 5.485396 3.692961 4.299538 2.416013 4.698467 20 H 5.978943 3.991567 4.426401 2.580213 5.586856 21 H 5.723849 4.126090 4.915392 2.860690 4.072491 22 H 5.988940 4.311618 4.821850 3.236586 5.136771 11 12 13 14 15 11 O 0.000000 12 O 5.900316 0.000000 13 O 5.272847 2.265727 0.000000 14 O 2.263905 5.488965 4.259159 0.000000 15 C 2.677524 6.750489 5.643919 1.452459 0.000000 16 H 2.786460 7.537818 6.309680 2.084560 1.094229 17 H 3.719768 7.000371 5.768261 2.001268 1.095004 18 H 2.565068 6.801197 6.045751 2.098101 1.095122 19 C 5.811104 2.697071 1.453901 4.397833 5.597201 20 H 6.634395 2.425302 2.108973 5.361890 6.514953 21 H 5.133690 3.010819 2.071665 3.651048 4.727224 22 H 6.315225 3.690282 2.006752 4.642921 5.796921 16 17 18 19 20 16 H 0.000000 17 H 1.814715 0.000000 18 H 1.801765 1.815361 0.000000 19 C 6.416718 5.474531 5.968309 0.000000 20 H 7.389117 6.379630 6.777483 1.095751 0.000000 21 H 5.632907 4.588203 5.008526 1.094613 1.804387 22 H 6.539839 5.536616 6.332309 1.094944 1.815230 21 22 21 H 0.000000 22 H 1.814538 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654235 -0.666299 -0.378843 2 1 0 0.224431 0.138130 -0.993689 3 6 0 -0.029317 -1.760705 -0.024842 4 1 0 0.426074 -2.544851 0.598630 5 6 0 -1.409072 -2.031000 -0.448978 6 1 0 -1.554243 -3.033924 -0.875503 7 6 0 -2.443437 -1.193887 -0.335106 8 1 0 -3.453898 -1.467077 -0.659272 9 6 0 -2.379232 0.159312 0.267316 10 6 0 2.051867 -0.468338 0.055258 11 8 0 2.800417 -1.227800 0.626758 12 8 0 -2.787354 0.527123 1.341449 13 8 0 -1.796799 1.025670 -0.634347 14 8 0 2.443467 0.807434 -0.298268 15 6 0 3.804186 1.184607 0.042059 16 1 0 4.499535 0.618481 -0.585100 17 1 0 3.821451 2.254658 -0.189729 18 1 0 3.993744 0.992201 1.103350 19 6 0 -1.650769 2.411110 -0.218346 20 1 0 -2.515261 2.733786 0.372588 21 1 0 -0.727076 2.492704 0.363299 22 1 0 -1.583369 2.947680 -1.170424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161824 0.5300554 0.4215182 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 410.4964702146 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 0.000214 0.000068 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224970258677 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082402 -0.000086007 -0.000026593 2 1 0.000025702 0.000030197 0.000000849 3 6 0.000099592 0.000093293 0.000013351 4 1 -0.000044908 0.000018931 -0.000000156 5 6 -0.000020939 -0.000017103 0.000021518 6 1 0.000008008 0.000019111 0.000008590 7 6 -0.000006471 -0.000020124 -0.000036061 8 1 0.000001456 -0.000004677 -0.000017851 9 6 0.000064749 0.000060010 0.000160135 10 6 -0.000053158 -0.000463671 -0.000096284 11 8 -0.000031845 0.000161849 0.000040256 12 8 -0.000035795 -0.000007528 -0.000064011 13 8 -0.000000102 -0.000072308 -0.000061450 14 8 0.000173044 0.000256341 0.000017296 15 6 -0.000063620 -0.000236244 0.000037387 16 1 -0.000022006 0.000076323 0.000042839 17 1 0.000041102 0.000060059 -0.000038569 18 1 -0.000043323 0.000099079 -0.000000781 19 6 -0.000014011 0.000041126 -0.000020472 20 1 -0.000003795 0.000001805 0.000004488 21 1 0.000011899 -0.000010938 0.000019560 22 1 -0.000003178 0.000000475 -0.000004040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463671 RMS 0.000089787 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 0.000275389 RMS 0.000051896 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 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.00D-06 DEPred=-8.45D-08 R= 2.37D+01 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 1.4270D+00 1.7735D-01 Trust test= 2.37D+01 RLast= 5.91D-02 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00028 0.00151 0.01020 0.01089 0.01277 Eigenvalues --- 0.01352 0.01935 0.01938 0.02075 0.02143 Eigenvalues --- 0.02792 0.02933 0.03123 0.05349 0.05517 Eigenvalues --- 0.10255 0.10807 0.10895 0.11345 0.15018 Eigenvalues --- 0.15504 0.15999 0.16000 0.16007 0.16021 Eigenvalues --- 0.16065 0.16153 0.16568 0.16861 0.19766 Eigenvalues --- 0.22006 0.22046 0.22128 0.24823 0.24919 Eigenvalues --- 0.24958 0.27192 0.27573 0.30368 0.33113 Eigenvalues --- 0.33831 0.33942 0.34002 0.34130 0.34137 Eigenvalues --- 0.34299 0.34326 0.34350 0.34408 0.34818 Eigenvalues --- 0.34986 0.37750 0.39665 0.44911 0.49640 Eigenvalues --- 0.56548 0.62858 0.68410 0.91024 1.02818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.39563246D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.66101 -5.01950 1.73921 1.21034 -0.59107 Iteration 1 RMS(Cart)= 0.02556347 RMS(Int)= 0.00058612 Iteration 2 RMS(Cart)= 0.00060527 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07859 -0.00001 0.00006 -0.00005 0.00002 2.07861 R2 2.52848 0.00012 0.00004 0.00011 0.00015 2.52863 R3 2.79079 0.00000 -0.00031 0.00022 -0.00009 2.79070 R4 2.07954 0.00003 0.00009 0.00001 0.00010 2.07964 R5 2.77518 0.00000 0.00002 0.00002 0.00004 2.77523 R6 2.07771 0.00002 -0.00001 0.00003 0.00002 2.07773 R7 2.52378 0.00002 -0.00001 0.00000 -0.00001 2.52377 R8 2.07074 0.00001 -0.00001 0.00002 0.00001 2.07075 R9 2.80176 0.00000 0.00002 -0.00005 -0.00003 2.80173 R10 2.27993 -0.00007 -0.00008 -0.00003 -0.00011 2.27982 R11 2.60673 0.00007 0.00021 0.00007 0.00028 2.60701 R12 2.28627 0.00014 0.00024 -0.00005 0.00018 2.28646 R13 2.60887 -0.00028 -0.00011 -0.00021 -0.00032 2.60855 R14 2.74747 -0.00003 0.00000 -0.00007 -0.00008 2.74740 R15 2.74475 0.00009 0.00021 -0.00005 0.00016 2.74491 R16 2.06779 0.00003 0.00018 0.00001 0.00020 2.06799 R17 2.06926 -0.00005 0.00004 -0.00012 -0.00008 2.06918 R18 2.06948 0.00003 -0.00017 -0.00004 -0.00021 2.06927 R19 2.07067 0.00000 -0.00040 -0.00005 -0.00045 2.07022 R20 2.06852 0.00000 -0.00013 0.00002 -0.00011 2.06840 R21 2.06914 0.00000 0.00015 -0.00001 0.00014 2.06929 A1 2.14892 -0.00001 -0.00007 0.00001 -0.00005 2.14887 A2 2.02203 0.00007 0.00026 0.00007 0.00033 2.02236 A3 2.11221 -0.00006 -0.00020 -0.00008 -0.00028 2.11193 A4 2.11919 -0.00004 -0.00004 -0.00013 -0.00017 2.11902 A5 2.15809 0.00001 -0.00001 0.00016 0.00014 2.15823 A6 2.00565 0.00002 0.00006 -0.00004 0.00002 2.00567 A7 1.98666 -0.00001 -0.00019 0.00003 -0.00016 1.98650 A8 2.19897 0.00002 -0.00002 0.00016 0.00014 2.19912 A9 2.09737 -0.00001 0.00020 -0.00018 0.00002 2.09739 A10 2.13258 -0.00001 0.00005 -0.00009 -0.00004 2.13254 A11 2.18119 0.00001 -0.00004 0.00015 0.00011 2.18130 A12 1.96891 0.00000 -0.00001 -0.00004 -0.00006 1.96885 A13 2.24637 0.00005 0.00029 0.00007 0.00035 2.24673 A14 1.90278 -0.00004 0.00006 0.00005 0.00011 1.90290 A15 2.13330 -0.00002 -0.00035 -0.00011 -0.00046 2.13284 A16 2.26561 -0.00015 -0.00034 -0.00020 -0.00053 2.26508 A17 1.89341 0.00010 0.00092 -0.00012 0.00080 1.89421 A18 2.12416 0.00005 -0.00059 0.00032 -0.00027 2.12389 A19 2.04190 -0.00002 -0.00120 -0.00019 -0.00139 2.04051 A20 2.03276 -0.00007 -0.00058 -0.00001 -0.00059 2.03217 A21 1.90359 -0.00002 0.00186 0.00016 0.00202 1.90561 A22 1.79152 -0.00004 -0.00055 -0.00009 -0.00064 1.79088 A23 1.92155 0.00001 -0.00115 -0.00051 -0.00167 1.91988 A24 1.95438 0.00004 0.00019 0.00020 0.00039 1.95477 A25 1.93323 -0.00009 -0.00095 0.00002 -0.00093 1.93230 A26 1.95422 0.00009 0.00067 0.00021 0.00087 1.95509 A27 1.93444 -0.00001 -0.00205 -0.00035 -0.00240 1.93204 A28 1.88371 0.00002 0.00373 0.00045 0.00418 1.88789 A29 1.79708 0.00000 -0.00194 -0.00011 -0.00206 1.79502 A30 1.93611 -0.00002 -0.00046 -0.00008 -0.00054 1.93557 A31 1.95324 0.00000 0.00070 0.00006 0.00075 1.95399 A32 1.95365 0.00000 0.00002 0.00004 0.00006 1.95371 D1 -3.13254 -0.00001 0.00103 -0.00074 0.00029 -3.13225 D2 0.03447 0.00000 0.00091 -0.00027 0.00064 0.03511 D3 0.00024 0.00000 0.00077 -0.00015 0.00062 0.00086 D4 -3.11594 0.00001 0.00065 0.00032 0.00097 -3.11497 D5 -3.01445 0.00002 -0.00808 0.00205 -0.00602 -3.02047 D6 0.12905 -0.00002 -0.00968 0.00242 -0.00726 0.12179 D7 0.13536 0.00001 -0.00783 0.00150 -0.00633 0.12903 D8 -3.00434 -0.00003 -0.00944 0.00188 -0.00756 -3.01190 D9 2.26481 0.00000 -0.00111 0.00016 -0.00095 2.26386 D10 -0.89731 0.00001 -0.00152 0.00069 -0.00082 -0.89813 D11 -0.85287 0.00001 -0.00122 0.00060 -0.00062 -0.85349 D12 2.26820 0.00001 -0.00163 0.00113 -0.00050 2.26770 D13 -3.12434 -0.00001 0.00079 -0.00057 0.00022 -3.12412 D14 -0.01927 -0.00001 0.00073 -0.00020 0.00053 -0.01874 D15 -0.00446 -0.00001 0.00036 -0.00001 0.00035 -0.00411 D16 3.10061 -0.00001 0.00030 0.00036 0.00066 3.10127 D17 -1.84078 0.00001 -0.00074 -0.00033 -0.00106 -1.84185 D18 1.34174 0.00001 -0.00064 -0.00051 -0.00116 1.34059 D19 1.26728 0.00001 -0.00079 0.00001 -0.00079 1.26650 D20 -1.83338 0.00001 -0.00070 -0.00018 -0.00088 -1.83426 D21 3.13872 0.00000 -0.00068 -0.00001 -0.00070 3.13802 D22 0.03488 0.00000 -0.00061 -0.00019 -0.00080 0.03408 D23 -3.13447 0.00001 -0.00051 -0.00107 -0.00158 -3.13606 D24 0.00883 -0.00003 -0.00196 -0.00073 -0.00270 0.00614 D25 -0.65172 -0.00001 -0.04774 -0.00636 -0.05411 -0.70583 D26 1.47164 -0.00002 -0.04716 -0.00639 -0.05355 1.41809 D27 -2.74307 -0.00001 -0.04646 -0.00620 -0.05266 -2.79573 D28 1.21251 -0.00006 -0.02853 -0.00450 -0.03303 1.17948 D29 -2.99538 -0.00004 -0.02777 -0.00424 -0.03201 -3.02739 D30 -0.91209 0.00005 -0.02783 -0.00429 -0.03212 -0.94421 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.110135 0.001800 NO RMS Displacement 0.025595 0.001200 NO Predicted change in Energy=-3.959304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582184 0.667714 -0.434043 2 1 0 -0.157179 -0.163641 -1.015520 3 6 0 0.123833 1.747371 -0.078556 4 1 0 -0.327759 2.559310 0.511289 5 6 0 1.525852 1.964275 -0.458081 6 1 0 1.718277 2.952135 -0.900777 7 6 0 2.528010 1.097897 -0.288704 8 1 0 3.557656 1.331877 -0.581692 9 6 0 2.398914 -0.238814 0.339531 10 6 0 -2.000306 0.524992 -0.047478 11 8 0 -2.741306 1.319557 0.485011 12 8 0 2.756998 -0.595736 1.434909 13 8 0 1.820284 -1.106314 -0.563708 14 8 0 -2.424730 -0.741406 -0.396128 15 6 0 -3.808796 -1.064817 -0.096728 16 1 0 -4.464600 -0.460218 -0.730720 17 1 0 -3.864820 -2.129527 -0.346120 18 1 0 -4.015965 -0.879826 0.962474 19 6 0 1.616586 -2.476500 -0.122338 20 1 0 2.476052 -2.827821 0.459074 21 1 0 0.700591 -2.509743 0.475903 22 1 0 1.509401 -3.022679 -1.065347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099953 0.000000 3 C 1.338092 2.146820 0.000000 4 H 2.129911 3.126453 1.100499 0.000000 5 C 2.474968 2.769722 1.468586 2.174769 0.000000 6 H 3.275446 3.638484 2.160962 2.516845 1.099489 7 C 3.143166 3.054502 2.499209 3.306227 1.335522 8 H 4.195378 4.028000 3.495272 4.218727 2.131533 9 C 3.210476 2.894033 3.048888 3.910722 2.500404 10 C 1.476777 2.192815 2.450947 2.692227 3.830655 11 O 2.435439 3.336042 2.951212 2.713464 4.417434 12 O 4.029817 3.831936 3.835920 4.508117 3.413618 13 O 2.989289 2.236767 3.355121 4.382524 3.086481 14 O 2.319920 2.420587 3.576315 4.014402 4.788699 15 C 3.677835 3.871770 4.834698 5.061779 6.145278 16 H 4.053813 4.327001 5.133467 5.270066 6.468231 17 H 4.313698 4.249636 5.568777 5.935584 6.769867 18 H 4.016962 4.394952 5.012368 5.063012 6.388945 19 C 3.849394 3.048497 4.480102 5.435195 4.454372 20 H 4.729613 4.025691 5.172461 6.073324 4.970738 21 H 3.545384 2.909348 4.331638 5.172433 4.644375 22 H 4.288622 3.309694 5.064280 6.084369 5.023819 6 7 8 9 10 6 H 0.000000 7 C 2.113883 0.000000 8 H 2.471916 1.095792 0.000000 9 C 3.490528 1.482612 2.158333 0.000000 10 C 4.521836 4.570783 5.641577 4.481775 0.000000 11 O 4.947080 5.330428 6.388656 5.373224 1.209941 12 O 4.372844 2.427276 2.902313 1.206429 5.107391 13 O 4.073700 2.331319 2.993920 1.379569 4.186235 14 O 5.573277 5.284336 6.334183 4.905235 1.380383 15 C 6.879749 6.698455 7.761698 6.277601 2.408434 16 H 7.064067 7.177722 8.221338 6.949984 2.740475 17 H 7.569803 7.161553 8.193288 6.578699 3.257618 18 H 7.144030 6.949852 8.039640 6.476853 2.656388 19 C 5.485106 3.692517 4.299127 2.415077 4.700688 20 H 5.985926 3.996640 4.422233 2.592913 5.615668 21 H 5.723902 4.115720 4.902996 2.839018 4.096143 22 H 5.980730 4.315077 4.836469 3.242657 5.093140 11 12 13 14 15 11 O 0.000000 12 O 5.899322 0.000000 13 O 5.271884 2.265522 0.000000 14 O 2.263668 5.497656 4.263964 0.000000 15 C 2.676415 6.758373 5.648570 1.452541 0.000000 16 H 2.759591 7.540543 6.320214 2.086166 1.094333 17 H 3.721457 7.026596 5.780547 2.000811 1.094963 18 H 2.586505 6.795361 6.036749 2.096900 1.095011 19 C 5.811208 2.694963 1.453860 4.406557 5.606093 20 H 6.665001 2.452220 2.107059 5.394642 6.551062 21 H 5.148812 2.968488 2.074637 3.695278 4.769726 22 H 6.271135 3.701058 2.005180 4.596678 5.749319 16 17 18 19 20 16 H 0.000000 17 H 1.815006 0.000000 18 H 1.801180 1.815769 0.000000 19 C 6.435553 5.496934 5.954143 0.000000 20 H 7.429253 6.429822 6.796645 1.095513 0.000000 21 H 5.686447 4.654381 5.013908 1.094553 1.803807 22 H 6.508984 5.495203 6.263669 1.095019 1.815556 21 22 21 H 0.000000 22 H 1.814588 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654969 -0.663952 -0.377887 2 1 0 0.224994 0.140698 -0.992344 3 6 0 -0.028139 -1.759171 -0.025256 4 1 0 0.427443 -2.543360 0.598115 5 6 0 -1.407185 -2.030565 -0.451076 6 1 0 -1.550563 -3.033123 -0.879089 7 6 0 -2.442754 -1.194946 -0.337239 8 1 0 -3.452554 -1.469176 -0.662600 9 6 0 -2.380952 0.157853 0.266297 10 6 0 2.052260 -0.466002 0.057157 11 8 0 2.798465 -1.224310 0.633441 12 8 0 -2.791121 0.524824 1.339872 13 8 0 -1.797709 1.025661 -0.633674 14 8 0 2.447761 0.806529 -0.302983 15 6 0 3.808383 1.182116 0.039827 16 1 0 4.506793 0.587020 -0.556535 17 1 0 3.838829 2.242805 -0.230274 18 1 0 3.981838 1.025771 1.109649 19 6 0 -1.655522 2.410601 -0.214826 20 1 0 -2.547103 2.744725 0.327016 21 1 0 -0.764054 2.486661 0.415686 22 1 0 -1.531153 2.940744 -1.164851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4175859 0.5292843 0.4212299 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 410.4532073004 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000270 0.000331 -0.000109 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224972946293 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003975 -0.000051844 -0.000022399 2 1 0.000006453 0.000037371 0.000010224 3 6 0.000066172 0.000039099 -0.000017932 4 1 -0.000031455 0.000007578 -0.000010244 5 6 -0.000048864 -0.000030265 0.000033893 6 1 0.000014690 0.000020719 0.000020437 7 6 -0.000011043 -0.000026528 -0.000036986 8 1 0.000000835 -0.000003139 -0.000019504 9 6 0.000065601 0.000065418 0.000111531 10 6 -0.000100337 -0.000296551 -0.000069091 11 8 -0.000001609 0.000120601 0.000037229 12 8 -0.000030933 -0.000004910 -0.000038091 13 8 -0.000023566 -0.000048765 -0.000022785 14 8 0.000164428 0.000180530 0.000031683 15 6 -0.000066838 -0.000162584 -0.000002550 16 1 -0.000014668 0.000043991 0.000021852 17 1 0.000018949 0.000048421 -0.000014458 18 1 -0.000015348 0.000050777 0.000009531 19 6 -0.000002175 0.000026728 -0.000052368 20 1 0.000001781 -0.000003339 0.000006497 21 1 -0.000001360 -0.000000028 0.000013169 22 1 0.000005312 -0.000013281 0.000010363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296551 RMS 0.000063941 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 0.000186066 RMS 0.000034731 Search for a local minimum. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.69D-06 DEPred=-3.96D-07 R= 6.79D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.4270D+00 3.2813D-01 Trust test= 6.79D+00 RLast= 1.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00022 0.00152 0.01031 0.01099 0.01293 Eigenvalues --- 0.01352 0.01935 0.01943 0.02075 0.02142 Eigenvalues --- 0.02802 0.02932 0.03131 0.05350 0.05408 Eigenvalues --- 0.09993 0.10303 0.10895 0.10979 0.14547 Eigenvalues --- 0.15494 0.15999 0.16001 0.16009 0.16047 Eigenvalues --- 0.16065 0.16142 0.16447 0.16613 0.19155 Eigenvalues --- 0.22005 0.22046 0.22123 0.24813 0.24922 Eigenvalues --- 0.24970 0.27128 0.27536 0.30427 0.33142 Eigenvalues --- 0.33845 0.33942 0.33987 0.34133 0.34137 Eigenvalues --- 0.34299 0.34317 0.34366 0.34404 0.34816 Eigenvalues --- 0.35046 0.37736 0.39664 0.44356 0.49728 Eigenvalues --- 0.53340 0.59754 0.63236 0.88514 1.01658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.70855731D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65333 -0.88766 -0.73140 1.66518 -0.69945 Iteration 1 RMS(Cart)= 0.01032076 RMS(Int)= 0.00009242 Iteration 2 RMS(Cart)= 0.00009504 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07861 -0.00003 -0.00007 -0.00007 -0.00014 2.07847 R2 2.52863 0.00003 0.00011 -0.00005 0.00006 2.52869 R3 2.79070 0.00002 0.00004 0.00001 0.00005 2.79075 R4 2.07964 0.00001 0.00007 0.00000 0.00007 2.07971 R5 2.77523 -0.00004 -0.00005 -0.00009 -0.00014 2.77509 R6 2.07773 0.00001 0.00005 0.00000 0.00006 2.07779 R7 2.52377 0.00000 0.00000 0.00000 0.00000 2.52378 R8 2.07075 0.00001 0.00002 0.00000 0.00002 2.07077 R9 2.80173 -0.00001 -0.00003 -0.00002 -0.00005 2.80168 R10 2.27982 -0.00004 -0.00009 -0.00001 -0.00009 2.27973 R11 2.60701 0.00006 0.00022 0.00007 0.00028 2.60729 R12 2.28646 0.00010 0.00020 -0.00001 0.00019 2.28665 R13 2.60855 -0.00019 -0.00054 -0.00007 -0.00060 2.60794 R14 2.74740 -0.00002 -0.00009 0.00001 -0.00008 2.74732 R15 2.74491 0.00008 0.00022 0.00010 0.00032 2.74523 R16 2.06799 0.00002 0.00015 0.00002 0.00016 2.06815 R17 2.06918 -0.00004 -0.00018 -0.00002 -0.00021 2.06897 R18 2.06927 0.00002 -0.00005 0.00001 -0.00004 2.06923 R19 2.07022 0.00001 -0.00016 0.00000 -0.00016 2.07006 R20 2.06840 0.00001 -0.00003 0.00002 -0.00001 2.06840 R21 2.06929 0.00000 0.00005 0.00000 0.00004 2.06933 A1 2.14887 0.00000 -0.00011 0.00009 -0.00003 2.14884 A2 2.02236 0.00005 0.00040 -0.00001 0.00039 2.02275 A3 2.11193 -0.00005 -0.00029 -0.00007 -0.00037 2.11157 A4 2.11902 -0.00003 -0.00023 -0.00004 -0.00026 2.11876 A5 2.15823 0.00001 0.00008 0.00001 0.00009 2.15832 A6 2.00567 0.00002 0.00014 0.00004 0.00017 2.00584 A7 1.98650 0.00000 -0.00007 0.00002 -0.00005 1.98645 A8 2.19912 0.00002 0.00013 0.00004 0.00017 2.19929 A9 2.09739 -0.00002 -0.00006 -0.00006 -0.00013 2.09727 A10 2.13254 -0.00001 -0.00005 -0.00002 -0.00007 2.13247 A11 2.18130 0.00000 0.00008 0.00000 0.00007 2.18137 A12 1.96885 0.00000 -0.00003 0.00001 -0.00001 1.96884 A13 2.24673 0.00004 0.00027 0.00007 0.00035 2.24707 A14 1.90290 -0.00003 -0.00005 -0.00004 -0.00009 1.90281 A15 2.13284 -0.00001 -0.00023 -0.00002 -0.00025 2.13258 A16 2.26508 -0.00010 -0.00068 -0.00004 -0.00072 2.26436 A17 1.89421 0.00001 0.00052 -0.00013 0.00039 1.89460 A18 2.12389 0.00009 0.00015 0.00017 0.00032 2.12422 A19 2.04051 0.00001 -0.00054 0.00003 -0.00051 2.04000 A20 2.03217 -0.00001 -0.00029 0.00014 -0.00015 2.03202 A21 1.90561 -0.00001 0.00067 0.00015 0.00082 1.90643 A22 1.79088 -0.00001 -0.00034 0.00005 -0.00029 1.79058 A23 1.91988 -0.00001 -0.00073 -0.00015 -0.00088 1.91901 A24 1.95477 0.00002 0.00040 -0.00003 0.00038 1.95514 A25 1.93230 -0.00004 -0.00081 0.00006 -0.00075 1.93155 A26 1.95509 0.00005 0.00084 -0.00008 0.00075 1.95585 A27 1.93204 0.00000 -0.00092 -0.00015 -0.00107 1.93097 A28 1.88789 0.00000 0.00161 0.00011 0.00172 1.88960 A29 1.79502 0.00003 -0.00071 0.00015 -0.00056 1.79446 A30 1.93557 -0.00001 -0.00030 -0.00004 -0.00035 1.93522 A31 1.95399 -0.00001 0.00027 -0.00006 0.00021 1.95420 A32 1.95371 0.00000 0.00006 0.00001 0.00007 1.95378 D1 -3.13225 0.00000 -0.00018 0.00023 0.00005 -3.13220 D2 0.03511 -0.00001 0.00012 -0.00015 -0.00004 0.03507 D3 0.00086 -0.00001 0.00012 -0.00015 -0.00003 0.00083 D4 -3.11497 -0.00001 0.00042 -0.00054 -0.00012 -3.11509 D5 -3.02047 0.00000 -0.00186 -0.00066 -0.00252 -3.02299 D6 0.12179 0.00000 -0.00244 -0.00063 -0.00307 0.11872 D7 0.12903 0.00001 -0.00214 -0.00030 -0.00244 0.12658 D8 -3.01190 0.00000 -0.00272 -0.00027 -0.00299 -3.01489 D9 2.26386 0.00002 0.00029 0.00129 0.00157 2.26543 D10 -0.89813 0.00001 0.00043 0.00102 0.00144 -0.89669 D11 -0.85349 0.00002 0.00057 0.00093 0.00150 -0.85199 D12 2.26770 0.00001 0.00071 0.00066 0.00137 2.26907 D13 -3.12412 -0.00001 -0.00021 0.00006 -0.00015 -3.12426 D14 -0.01874 -0.00001 -0.00004 -0.00025 -0.00030 -0.01904 D15 -0.00411 -0.00001 -0.00006 -0.00022 -0.00028 -0.00439 D16 3.10127 -0.00001 0.00011 -0.00054 -0.00043 3.10084 D17 -1.84185 0.00001 -0.00005 0.00133 0.00128 -1.84057 D18 1.34059 0.00001 0.00009 0.00106 0.00115 1.34173 D19 1.26650 0.00001 0.00010 0.00104 0.00114 1.26764 D20 -1.83426 0.00001 0.00024 0.00077 0.00101 -1.83324 D21 3.13802 -0.00001 -0.00041 -0.00040 -0.00081 3.13722 D22 0.03408 0.00000 -0.00029 -0.00065 -0.00094 0.03314 D23 -3.13606 0.00000 -0.00037 -0.00048 -0.00085 -3.13691 D24 0.00614 -0.00001 -0.00089 -0.00045 -0.00135 0.00479 D25 -0.70583 0.00001 -0.02053 -0.00201 -0.02253 -0.72836 D26 1.41809 -0.00001 -0.02043 -0.00209 -0.02251 1.39558 D27 -2.79573 0.00000 -0.02001 -0.00195 -0.02196 -2.81769 D28 1.17948 -0.00004 -0.01332 -0.00232 -0.01564 1.16384 D29 -3.02739 -0.00002 -0.01273 -0.00226 -0.01499 -3.04238 D30 -0.94421 0.00002 -0.01228 -0.00240 -0.01468 -0.95889 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.040447 0.001800 NO RMS Displacement 0.010322 0.001200 NO Predicted change in Energy=-2.946849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582290 0.666250 -0.434598 2 1 0 -0.156265 -0.166109 -1.013751 3 6 0 0.122839 1.747059 -0.080734 4 1 0 -0.330032 2.559938 0.506903 5 6 0 1.525098 1.963899 -0.459123 6 1 0 1.717730 2.951520 -0.902337 7 6 0 2.527404 1.097992 -0.288205 8 1 0 3.557188 1.332106 -0.580645 9 6 0 2.398401 -0.238114 0.341266 10 6 0 -2.000730 0.524116 -0.048883 11 8 0 -2.741118 1.319612 0.483298 12 8 0 2.754691 -0.593869 1.437554 13 8 0 1.821953 -1.107101 -0.562166 14 8 0 -2.426098 -0.741416 -0.398262 15 6 0 -3.810479 -1.063892 -0.098475 16 1 0 -4.467003 -0.447139 -0.720041 17 1 0 -3.871355 -2.124400 -0.363654 18 1 0 -4.012136 -0.893432 0.964203 19 6 0 1.619884 -2.477053 -0.119465 20 1 0 2.489467 -2.833063 0.443601 21 1 0 0.716204 -2.508520 0.497307 22 1 0 1.491459 -3.020299 -1.061542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099881 0.000000 3 C 1.338124 2.146773 0.000000 4 H 2.129815 3.126327 1.100537 0.000000 5 C 2.474991 2.769753 1.468513 2.174851 0.000000 6 H 3.275871 3.639214 2.160888 2.516470 1.099518 7 C 3.142934 3.053924 2.499254 3.306725 1.335525 8 H 4.195233 4.027650 3.495262 4.219101 2.131507 9 C 3.210040 2.892676 3.049128 3.911634 2.500428 10 C 1.476803 2.193041 2.450744 2.691598 3.830500 11 O 2.435149 3.336164 2.950100 2.711513 4.416318 12 O 4.028436 3.829561 3.835595 4.508673 3.413424 13 O 2.990223 2.236681 3.356337 4.384190 3.087034 14 O 2.320015 2.421146 3.576368 4.013945 4.788985 15 C 3.677984 3.872599 4.834537 5.060843 6.145402 16 H 4.051185 4.329862 5.127364 5.259508 6.464244 17 H 4.314013 4.249638 5.569724 5.936486 6.770895 18 H 4.019091 4.394205 5.016184 5.068804 6.391491 19 C 3.850875 3.048756 4.481715 5.437444 4.454931 20 H 4.738367 4.029443 5.182024 6.085889 4.975516 21 H 3.554392 2.920854 4.335455 5.175324 4.644524 22 H 4.275996 3.296009 5.055968 6.075928 5.020585 6 7 8 9 10 6 H 0.000000 7 C 2.113834 0.000000 8 H 2.471759 1.095803 0.000000 9 C 3.490505 1.482584 2.158309 0.000000 10 C 4.521904 4.570625 5.641460 4.481692 0.000000 11 O 4.946154 5.329321 6.387550 5.372275 1.210044 12 O 4.372661 2.427406 2.902846 1.206380 5.106213 13 O 4.074184 2.331341 2.993512 1.379717 4.187747 14 O 5.573435 5.285142 6.335019 4.906730 1.380063 15 C 6.879739 6.699142 7.762462 6.278970 2.408198 16 H 7.059393 7.176046 8.220266 6.950095 2.734281 17 H 7.569215 7.164749 8.196205 6.585198 3.257753 18 H 7.148356 6.949812 8.039543 6.473984 2.661116 19 C 5.485606 3.692292 4.298317 2.414790 4.703279 20 H 5.989034 3.998772 4.420152 2.598562 5.628059 21 H 5.724866 4.111497 4.897304 2.829997 4.108154 22 H 5.978224 4.316429 4.841686 3.245145 5.077769 11 12 13 14 15 11 O 0.000000 12 O 5.897112 0.000000 13 O 5.272907 2.265455 0.000000 14 O 2.263674 5.498415 4.266911 0.000000 15 C 2.676393 6.758828 5.651651 1.452712 0.000000 16 H 2.747382 7.538541 6.325459 2.086967 1.094419 17 H 3.722362 7.035010 5.786887 2.000653 1.094854 18 H 2.596982 6.789974 6.034240 2.096410 1.094992 19 C 5.813461 2.694156 1.453818 4.411364 5.611266 20 H 6.678720 2.464198 2.106202 5.408003 6.566059 21 H 5.158281 2.950488 2.075847 3.714669 4.788817 22 H 6.255882 3.705239 2.004727 4.580448 5.732850 16 17 18 19 20 16 H 0.000000 17 H 1.815217 0.000000 18 H 1.800767 1.816124 0.000000 19 C 6.444488 5.507967 5.949944 0.000000 20 H 7.445748 6.450885 6.804706 1.095427 0.000000 21 H 5.709366 4.683428 5.018336 1.094548 1.803517 22 H 6.499311 5.481739 6.238330 1.095042 1.815635 21 22 21 H 0.000000 22 H 1.814648 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655212 -0.662587 -0.377581 2 1 0 0.224247 0.142566 -0.990555 3 6 0 -0.026824 -1.758918 -0.026213 4 1 0 0.429989 -2.543521 0.595801 5 6 0 -1.405825 -2.030882 -0.451558 6 1 0 -1.548869 -3.033535 -0.879538 7 6 0 -2.441880 -1.195915 -0.337339 8 1 0 -3.451565 -1.470757 -0.662584 9 6 0 -2.380927 0.156711 0.266600 10 6 0 2.052557 -0.464569 0.057348 11 8 0 2.798054 -1.223258 0.634262 12 8 0 -2.790044 0.523179 1.340694 13 8 0 -1.799600 1.025501 -0.633890 14 8 0 2.448928 0.806987 -0.304053 15 6 0 3.809572 1.182249 0.039749 16 1 0 4.509150 0.575098 -0.543097 17 1 0 3.845475 2.238405 -0.246520 18 1 0 3.976312 1.041052 1.112720 19 6 0 -1.659710 2.410491 -0.214581 20 1 0 -2.561269 2.748682 0.307701 21 1 0 -0.781586 2.485400 0.434511 22 1 0 -1.513641 2.937857 -1.163088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4175949 0.5290681 0.4211395 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 410.4342323646 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 0.000049 -0.000187 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224973668788 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032662 -0.000038166 0.000002649 2 1 -0.000007076 0.000015126 -0.000007617 3 6 0.000030002 0.000012192 -0.000000636 4 1 -0.000015295 0.000009647 -0.000016391 5 6 -0.000021174 0.000003578 0.000026612 6 1 0.000013027 0.000010070 0.000010874 7 6 0.000002453 -0.000015111 -0.000013672 8 1 -0.000001861 -0.000005461 -0.000019702 9 6 0.000026828 0.000015026 0.000034261 10 6 -0.000072860 -0.000055830 -0.000025320 11 8 0.000009164 0.000025718 0.000008619 12 8 -0.000016956 0.000000676 -0.000013110 13 8 -0.000013955 -0.000016738 -0.000000205 14 8 0.000046531 0.000033336 0.000032906 15 6 -0.000026600 -0.000030970 -0.000015071 16 1 -0.000003336 0.000008878 0.000004391 17 1 0.000001631 0.000014095 -0.000002086 18 1 0.000007756 0.000001275 0.000003909 19 6 0.000004154 0.000015739 -0.000027482 20 1 0.000003640 -0.000005076 0.000003172 21 1 -0.000006722 0.000002850 0.000003058 22 1 0.000007986 -0.000000851 0.000010842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072860 RMS 0.000020528 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 0.000038501 RMS 0.000011424 Search for a local minimum. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -7.22D-07 DEPred=-2.95D-07 R= 2.45D+00 Trust test= 2.45D+00 RLast= 4.73D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 0 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00021 0.00157 0.00901 0.01073 0.01231 Eigenvalues --- 0.01322 0.01933 0.01950 0.02075 0.02155 Eigenvalues --- 0.02794 0.02893 0.03117 0.05350 0.05446 Eigenvalues --- 0.09018 0.10263 0.10886 0.10974 0.14493 Eigenvalues --- 0.15450 0.15944 0.16000 0.16009 0.16017 Eigenvalues --- 0.16065 0.16134 0.16238 0.16595 0.19307 Eigenvalues --- 0.21969 0.22020 0.22050 0.24666 0.24891 Eigenvalues --- 0.24931 0.25576 0.27152 0.30245 0.32992 Eigenvalues --- 0.33791 0.33893 0.33944 0.34111 0.34137 Eigenvalues --- 0.34157 0.34303 0.34336 0.34396 0.34427 Eigenvalues --- 0.34936 0.37713 0.39653 0.39990 0.49015 Eigenvalues --- 0.50440 0.58969 0.63226 0.87386 1.01170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.99360711D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46346 -0.28286 -0.86419 1.15060 -0.46700 Iteration 1 RMS(Cart)= 0.00307190 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07847 -0.00001 -0.00009 0.00000 -0.00009 2.07838 R2 2.52869 0.00003 0.00006 0.00001 0.00007 2.52876 R3 2.79075 0.00004 0.00014 0.00004 0.00018 2.79094 R4 2.07971 0.00000 0.00003 0.00001 0.00004 2.07975 R5 2.77509 -0.00001 -0.00007 0.00001 -0.00007 2.77502 R6 2.07779 0.00001 0.00004 0.00000 0.00005 2.07784 R7 2.52378 0.00001 0.00000 0.00002 0.00003 2.52380 R8 2.07077 0.00000 0.00002 0.00000 0.00002 2.07079 R9 2.80168 -0.00001 -0.00004 0.00000 -0.00004 2.80164 R10 2.27973 -0.00002 -0.00005 -0.00001 -0.00005 2.27967 R11 2.60729 0.00001 0.00014 -0.00001 0.00013 2.60742 R12 2.28665 0.00002 0.00010 -0.00004 0.00006 2.28671 R13 2.60794 -0.00004 -0.00033 0.00001 -0.00033 2.60762 R14 2.74732 -0.00002 -0.00005 -0.00003 -0.00009 2.74723 R15 2.74523 0.00002 0.00018 -0.00001 0.00017 2.74540 R16 2.06815 0.00000 0.00007 0.00000 0.00007 2.06822 R17 2.06897 -0.00001 -0.00014 0.00002 -0.00013 2.06885 R18 2.06923 0.00000 0.00001 -0.00002 0.00000 2.06923 R19 2.07006 0.00001 -0.00003 0.00001 -0.00002 2.07003 R20 2.06840 0.00001 0.00002 0.00001 0.00003 2.06842 R21 2.06933 -0.00001 0.00000 -0.00003 -0.00003 2.06930 A1 2.14884 0.00000 -0.00003 0.00007 0.00004 2.14888 A2 2.02275 0.00001 0.00021 -0.00005 0.00016 2.02291 A3 2.11157 -0.00001 -0.00017 -0.00002 -0.00020 2.11137 A4 2.11876 -0.00001 -0.00016 -0.00003 -0.00019 2.11857 A5 2.15832 0.00001 0.00007 0.00001 0.00008 2.15841 A6 2.00584 0.00000 0.00009 0.00002 0.00010 2.00595 A7 1.98645 0.00001 0.00001 0.00005 0.00006 1.98651 A8 2.19929 0.00000 0.00012 -0.00002 0.00010 2.19938 A9 2.09727 -0.00001 -0.00012 -0.00003 -0.00015 2.09712 A10 2.13247 0.00000 -0.00005 0.00002 -0.00003 2.13244 A11 2.18137 0.00000 0.00006 -0.00005 0.00001 2.18138 A12 1.96884 0.00000 -0.00001 0.00003 0.00003 1.96887 A13 2.24707 0.00002 0.00016 0.00005 0.00021 2.24728 A14 1.90281 -0.00001 -0.00006 -0.00005 -0.00011 1.90270 A15 2.13258 0.00000 -0.00010 0.00000 -0.00010 2.13249 A16 2.26436 -0.00003 -0.00040 0.00002 -0.00038 2.26398 A17 1.89460 0.00000 0.00006 0.00004 0.00010 1.89471 A18 2.12422 0.00003 0.00034 -0.00006 0.00028 2.12449 A19 2.04000 0.00000 -0.00013 -0.00002 -0.00015 2.03985 A20 2.03202 0.00001 0.00004 -0.00001 0.00003 2.03204 A21 1.90643 0.00000 0.00019 0.00012 0.00030 1.90673 A22 1.79058 0.00000 -0.00008 0.00000 -0.00008 1.79050 A23 1.91901 -0.00001 -0.00035 -0.00009 -0.00044 1.91857 A24 1.95514 0.00000 0.00020 -0.00003 0.00018 1.95532 A25 1.93155 0.00000 -0.00031 0.00007 -0.00024 1.93131 A26 1.95585 0.00001 0.00036 -0.00008 0.00028 1.95613 A27 1.93097 0.00000 -0.00031 -0.00001 -0.00032 1.93065 A28 1.88960 -0.00001 0.00044 0.00006 0.00050 1.89011 A29 1.79446 0.00001 -0.00004 -0.00004 -0.00009 1.79437 A30 1.93522 0.00000 -0.00014 0.00002 -0.00012 1.93510 A31 1.95420 -0.00001 0.00002 -0.00004 -0.00001 1.95419 A32 1.95378 0.00000 0.00004 0.00001 0.00005 1.95384 D1 -3.13220 -0.00001 -0.00021 -0.00038 -0.00059 -3.13278 D2 0.03507 -0.00001 -0.00019 -0.00016 -0.00034 0.03473 D3 0.00083 0.00000 -0.00015 -0.00004 -0.00018 0.00064 D4 -3.11509 0.00000 -0.00012 0.00019 0.00006 -3.11502 D5 -3.02299 0.00000 0.00007 -0.00032 -0.00025 -3.02324 D6 0.11872 0.00001 0.00004 -0.00029 -0.00025 0.11847 D7 0.12658 0.00000 0.00002 -0.00064 -0.00063 0.12595 D8 -3.01489 0.00000 -0.00002 -0.00061 -0.00063 -3.01552 D9 2.26543 0.00001 0.00101 0.00075 0.00177 2.26720 D10 -0.89669 0.00001 0.00108 0.00085 0.00194 -0.89475 D11 -0.85199 0.00001 0.00104 0.00097 0.00200 -0.84999 D12 2.26907 0.00002 0.00111 0.00106 0.00217 2.27124 D13 -3.12426 -0.00001 -0.00029 -0.00030 -0.00058 -3.12485 D14 -0.01904 -0.00001 -0.00029 -0.00020 -0.00049 -0.01952 D15 -0.00439 -0.00001 -0.00021 -0.00019 -0.00040 -0.00480 D16 3.10084 0.00000 -0.00021 -0.00009 -0.00030 3.10053 D17 -1.84057 0.00001 0.00064 0.00113 0.00177 -1.83880 D18 1.34173 0.00001 0.00066 0.00103 0.00170 1.34343 D19 1.26764 0.00001 0.00064 0.00122 0.00185 1.26949 D20 -1.83324 0.00001 0.00066 0.00112 0.00179 -1.83146 D21 3.13722 0.00000 -0.00036 -0.00009 -0.00045 3.13677 D22 0.03314 0.00000 -0.00034 -0.00018 -0.00052 0.03262 D23 -3.13691 0.00000 -0.00059 0.00026 -0.00033 -3.13723 D24 0.00479 0.00000 -0.00062 0.00029 -0.00033 0.00446 D25 -0.72836 0.00001 -0.00600 -0.00052 -0.00652 -0.73488 D26 1.39558 0.00000 -0.00608 -0.00047 -0.00654 1.38903 D27 -2.81769 0.00001 -0.00586 -0.00045 -0.00630 -2.82400 D28 1.16384 -0.00001 -0.00482 -0.00168 -0.00650 1.15735 D29 -3.04238 -0.00001 -0.00454 -0.00165 -0.00620 -3.04858 D30 -0.95889 -0.00001 -0.00433 -0.00178 -0.00612 -0.96500 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008857 0.001800 NO RMS Displacement 0.003072 0.001200 NO Predicted change in Energy=-1.291510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582225 0.665687 -0.434362 2 1 0 -0.155609 -0.167439 -1.011880 3 6 0 0.122346 1.747317 -0.081746 4 1 0 -0.331514 2.561150 0.503842 5 6 0 1.524874 1.963911 -0.459142 6 1 0 1.718038 2.951482 -0.902297 7 6 0 2.526983 1.097863 -0.287674 8 1 0 3.556887 1.331726 -0.579926 9 6 0 2.397555 -0.238048 0.342071 10 6 0 -2.001096 0.524194 -0.049627 11 8 0 -2.741513 1.320773 0.480959 12 8 0 2.751852 -0.593379 1.439112 13 8 0 1.823234 -1.107643 -0.562234 14 8 0 -2.426399 -0.741538 -0.397675 15 6 0 -3.811051 -1.063537 -0.098196 16 1 0 -4.467548 -0.442854 -0.715931 17 1 0 -3.873537 -2.122630 -0.368340 18 1 0 -4.011117 -0.897609 0.965498 19 6 0 1.621668 -2.477619 -0.119523 20 1 0 2.493568 -2.834654 0.439267 21 1 0 0.720857 -2.509020 0.501462 22 1 0 1.488561 -3.020046 -1.061405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099831 0.000000 3 C 1.338163 2.146788 0.000000 4 H 2.129756 3.126268 1.100557 0.000000 5 C 2.475049 2.769873 1.468477 2.174905 0.000000 6 H 3.276436 3.640087 2.160914 2.515999 1.099543 7 C 3.142526 3.053157 2.499295 3.307372 1.335538 8 H 4.194883 4.026997 3.495278 4.219680 2.131507 9 C 3.209155 2.890816 3.049241 3.912735 2.500428 10 C 1.476900 2.193195 2.450727 2.691286 3.830529 11 O 2.435051 3.336202 2.949621 2.710563 4.415821 12 O 4.026316 3.826502 3.834863 4.509205 3.413001 13 O 2.991201 2.236512 3.357780 4.386285 3.087732 14 O 2.320044 2.421430 3.576354 4.013605 4.789132 15 C 3.678117 3.872992 4.834541 5.060433 6.145553 16 H 4.050170 4.330849 5.125052 5.255345 6.462784 17 H 4.314140 4.249694 5.570072 5.936701 6.771329 18 H 4.020050 4.394100 5.017756 5.071057 6.392581 19 C 3.851836 3.048269 4.483244 5.439916 4.455547 20 H 4.740899 4.029641 5.185423 6.090974 4.977121 21 H 3.557043 2.922567 4.337597 5.178234 4.645031 22 H 4.273870 3.292888 5.055098 6.075558 5.020345 6 7 8 9 10 6 H 0.000000 7 C 2.113778 0.000000 8 H 2.471619 1.095812 0.000000 9 C 3.490458 1.482562 2.158314 0.000000 10 C 4.522248 4.570477 5.641320 4.481357 0.000000 11 O 4.945726 5.328934 6.387131 5.372079 1.210073 12 O 4.372300 2.427479 2.903554 1.206352 5.104491 13 O 4.074703 2.331288 2.992723 1.379786 4.189409 14 O 5.573993 5.285025 6.334931 4.906246 1.379891 15 C 6.880246 6.699122 7.762465 6.278699 2.408151 16 H 7.058167 7.175003 8.219439 6.949169 2.731763 17 H 7.569507 7.165524 8.196861 6.586571 3.257804 18 H 7.150341 6.949756 8.039462 6.472616 2.663116 19 C 5.486088 3.692146 4.297459 2.414694 4.705335 20 H 5.990043 3.999282 4.419064 2.600198 5.632307 21 H 5.725556 4.110284 4.895283 2.827372 4.112555 22 H 5.978053 4.316729 4.842284 3.245847 5.075729 11 12 13 14 15 11 O 0.000000 12 O 5.895685 0.000000 13 O 5.274691 2.265433 0.000000 14 O 2.263719 5.496364 4.268546 0.000000 15 C 2.676615 6.756927 5.653534 1.452802 0.000000 16 H 2.742648 7.535689 6.327677 2.087292 1.094456 17 H 3.722877 7.035714 5.789731 2.000621 1.094788 18 H 2.601517 6.786356 6.034710 2.096171 1.094989 19 C 5.815987 2.693886 1.453773 4.413410 5.613779 20 H 6.683965 2.467735 2.105925 5.411809 6.570689 21 H 5.162920 2.945133 2.076184 3.719900 4.794498 22 H 6.254208 3.706373 2.004610 4.578104 5.730758 16 17 18 19 20 16 H 0.000000 17 H 1.815301 0.000000 18 H 1.800649 1.816240 0.000000 19 C 6.447830 5.512277 5.949955 0.000000 20 H 7.450660 6.457494 6.807349 1.095414 0.000000 21 H 5.715824 4.691941 5.020315 1.094563 1.803444 22 H 6.498961 5.480673 6.233741 1.095027 1.815606 21 22 21 H 0.000000 22 H 1.814681 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655134 -0.661850 -0.377140 2 1 0 0.223302 0.143817 -0.988736 3 6 0 -0.025958 -1.759152 -0.026825 4 1 0 0.432135 -2.544441 0.593417 5 6 0 -1.405141 -2.031388 -0.451287 6 1 0 -1.548354 -3.034143 -0.879033 7 6 0 -2.441302 -1.196567 -0.336802 8 1 0 -3.450999 -1.471549 -0.661921 9 6 0 -2.380427 0.156030 0.267155 10 6 0 2.052858 -0.463942 0.056951 11 8 0 2.798660 -1.223388 0.632537 12 8 0 -2.787802 0.522253 1.341962 13 8 0 -1.801389 1.025333 -0.634420 14 8 0 2.448740 0.807891 -0.303351 15 6 0 3.809526 1.183185 0.040234 16 1 0 4.509320 0.572287 -0.538494 17 1 0 3.846967 2.237827 -0.251122 18 1 0 3.974416 1.046762 1.114106 19 6 0 -1.662490 2.410461 -0.215396 20 1 0 -2.566401 2.749330 0.302336 21 1 0 -0.787484 2.485712 0.437881 22 1 0 -1.511790 2.937021 -1.163610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4172154 0.5290606 0.4211104 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 410.4256845115 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000059 -0.000158 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224973913569 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008869 0.000004963 0.000008154 2 1 -0.000009113 -0.000003378 -0.000004880 3 6 -0.000003880 -0.000007696 -0.000006475 4 1 -0.000001899 0.000002252 -0.000007788 5 6 -0.000004533 0.000005537 0.000012761 6 1 0.000004434 0.000000718 0.000010950 7 6 0.000003328 0.000000400 -0.000011583 8 1 -0.000003905 -0.000003764 -0.000009602 9 6 0.000004620 -0.000009072 -0.000002233 10 6 0.000014592 0.000048363 0.000004802 11 8 -0.000002996 -0.000012769 -0.000008371 12 8 -0.000005342 0.000002565 0.000005121 13 8 -0.000004995 0.000007773 0.000002001 14 8 -0.000017149 -0.000043282 0.000018855 15 6 0.000003708 0.000042910 -0.000010499 16 1 0.000000334 -0.000007253 0.000000348 17 1 -0.000003785 -0.000008046 -0.000001623 18 1 0.000011374 -0.000017972 -0.000001207 19 6 0.000005200 -0.000001179 0.000001412 20 1 0.000000596 -0.000004955 0.000002853 21 1 -0.000003849 0.000002112 -0.000004102 22 1 0.000004391 0.000001776 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048363 RMS 0.000011916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031079 RMS 0.000007010 Search for a local minimum. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.45D-07 DEPred=-1.29D-07 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.66D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 0 0 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00019 0.00162 0.00368 0.01056 0.01237 Eigenvalues --- 0.01325 0.01951 0.01966 0.02076 0.02204 Eigenvalues --- 0.02750 0.02897 0.03106 0.05344 0.05498 Eigenvalues --- 0.09938 0.10285 0.10889 0.11010 0.14877 Eigenvalues --- 0.15407 0.15850 0.16001 0.16010 0.16020 Eigenvalues --- 0.16066 0.16150 0.16356 0.16553 0.20082 Eigenvalues --- 0.21911 0.22022 0.22060 0.24645 0.24908 Eigenvalues --- 0.24935 0.26013 0.27165 0.30312 0.33357 Eigenvalues --- 0.33791 0.33945 0.33971 0.34101 0.34137 Eigenvalues --- 0.34277 0.34307 0.34329 0.34407 0.34553 Eigenvalues --- 0.34971 0.37791 0.39597 0.41784 0.49186 Eigenvalues --- 0.50679 0.59363 0.63339 0.87402 1.01222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.37099712D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.90708 -0.78837 -0.38934 0.52620 -0.25557 Iteration 1 RMS(Cart)= 0.00234821 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07838 0.00000 -0.00008 0.00002 -0.00006 2.07832 R2 2.52876 -0.00001 0.00002 0.00001 0.00003 2.52879 R3 2.79094 -0.00001 0.00014 -0.00005 0.00009 2.79103 R4 2.07975 0.00000 0.00001 0.00000 0.00002 2.07977 R5 2.77502 0.00000 -0.00007 0.00001 -0.00006 2.77496 R6 2.07784 0.00000 0.00003 -0.00001 0.00002 2.07785 R7 2.52380 0.00000 0.00002 0.00000 0.00002 2.52382 R8 2.07079 0.00000 0.00001 -0.00001 0.00000 2.07079 R9 2.80164 0.00000 -0.00003 0.00002 -0.00001 2.80163 R10 2.27967 0.00000 -0.00003 0.00000 -0.00003 2.27964 R11 2.60742 -0.00001 0.00007 0.00000 0.00007 2.60749 R12 2.28671 -0.00001 0.00000 0.00002 0.00002 2.28673 R13 2.60762 0.00003 -0.00019 0.00007 -0.00012 2.60749 R14 2.74723 0.00000 -0.00005 0.00001 -0.00005 2.74718 R15 2.74540 -0.00002 0.00010 -0.00005 0.00005 2.74545 R16 2.06822 0.00000 0.00003 -0.00001 0.00002 2.06824 R17 2.06885 0.00001 -0.00007 0.00002 -0.00005 2.06880 R18 2.06923 -0.00001 0.00000 -0.00003 -0.00002 2.06921 R19 2.07003 0.00000 0.00001 0.00000 0.00001 2.07005 R20 2.06842 0.00000 0.00004 -0.00001 0.00003 2.06845 R21 2.06930 0.00000 -0.00004 0.00000 -0.00003 2.06927 A1 2.14888 0.00001 0.00007 0.00005 0.00012 2.14900 A2 2.02291 -0.00001 0.00005 -0.00005 0.00001 2.02292 A3 2.11137 0.00000 -0.00012 0.00000 -0.00012 2.11125 A4 2.11857 0.00000 -0.00012 -0.00003 -0.00015 2.11842 A5 2.15841 0.00000 0.00005 0.00003 0.00008 2.15849 A6 2.00595 0.00000 0.00007 0.00000 0.00007 2.00602 A7 1.98651 0.00000 0.00006 0.00001 0.00007 1.98658 A8 2.19938 0.00000 0.00006 0.00001 0.00007 2.19945 A9 2.09712 0.00000 -0.00012 -0.00002 -0.00014 2.09698 A10 2.13244 0.00000 -0.00002 0.00000 -0.00002 2.13242 A11 2.18138 -0.00001 -0.00001 -0.00002 -0.00003 2.18135 A12 1.96887 0.00000 0.00003 0.00002 0.00005 1.96891 A13 2.24728 0.00000 0.00013 0.00001 0.00014 2.24742 A14 1.90270 0.00000 -0.00009 -0.00002 -0.00011 1.90259 A15 2.13249 0.00000 -0.00004 0.00000 -0.00003 2.13245 A16 2.26398 0.00002 -0.00018 0.00003 -0.00015 2.26383 A17 1.89471 -0.00001 -0.00004 0.00003 -0.00001 1.89470 A18 2.12449 -0.00001 0.00022 -0.00006 0.00016 2.12466 A19 2.03985 0.00000 -0.00001 -0.00004 -0.00005 2.03980 A20 2.03204 0.00000 0.00009 -0.00008 0.00000 2.03205 A21 1.90673 0.00001 0.00015 0.00013 0.00028 1.90701 A22 1.79050 0.00000 0.00001 -0.00008 -0.00007 1.79044 A23 1.91857 -0.00001 -0.00025 -0.00009 -0.00034 1.91822 A24 1.95532 0.00000 0.00006 0.00000 0.00006 1.95538 A25 1.93131 0.00001 -0.00002 0.00004 0.00002 1.93134 A26 1.95613 -0.00001 0.00005 -0.00002 0.00004 1.95617 A27 1.93065 0.00001 -0.00010 0.00004 -0.00005 1.93059 A28 1.89011 -0.00001 0.00010 0.00007 0.00018 1.89028 A29 1.79437 0.00000 0.00010 -0.00014 -0.00004 1.79433 A30 1.93510 0.00000 -0.00004 0.00000 -0.00004 1.93506 A31 1.95419 0.00000 -0.00008 0.00002 -0.00006 1.95414 A32 1.95384 0.00000 0.00004 -0.00001 0.00003 1.95386 D1 -3.13278 0.00000 -0.00044 0.00005 -0.00039 -3.13318 D2 0.03473 0.00000 -0.00034 -0.00009 -0.00043 0.03430 D3 0.00064 0.00000 -0.00021 -0.00008 -0.00029 0.00036 D4 -3.11502 0.00000 -0.00011 -0.00022 -0.00033 -3.11536 D5 -3.02324 0.00000 0.00006 0.00063 0.00069 -3.02254 D6 0.11847 0.00000 0.00019 0.00051 0.00071 0.11917 D7 0.12595 0.00000 -0.00015 0.00075 0.00060 0.12655 D8 -3.01552 0.00000 -0.00002 0.00063 0.00061 -3.01491 D9 2.26720 0.00001 0.00169 0.00071 0.00240 2.26960 D10 -0.89475 0.00001 0.00174 0.00072 0.00246 -0.89229 D11 -0.84999 0.00001 0.00179 0.00057 0.00236 -0.84763 D12 2.27124 0.00001 0.00184 0.00059 0.00242 2.27367 D13 -3.12485 0.00000 -0.00043 -0.00010 -0.00053 -3.12538 D14 -0.01952 0.00000 -0.00044 -0.00014 -0.00058 -0.02010 D15 -0.00480 0.00000 -0.00037 -0.00009 -0.00046 -0.00526 D16 3.10053 0.00000 -0.00039 -0.00013 -0.00051 3.10002 D17 -1.83880 0.00001 0.00177 0.00084 0.00261 -1.83619 D18 1.34343 0.00001 0.00164 0.00089 0.00253 1.34596 D19 1.26949 0.00001 0.00176 0.00081 0.00257 1.27206 D20 -1.83146 0.00001 0.00163 0.00085 0.00248 -1.82897 D21 3.13677 0.00000 -0.00035 0.00025 -0.00010 3.13666 D22 0.03262 0.00000 -0.00047 0.00029 -0.00018 0.03243 D23 -3.13723 0.00000 -0.00008 -0.00035 -0.00043 -3.13766 D24 0.00446 0.00000 0.00005 -0.00047 -0.00042 0.00404 D25 -0.73488 0.00000 -0.00148 -0.00046 -0.00194 -0.73682 D26 1.38903 0.00001 -0.00153 -0.00038 -0.00191 1.38712 D27 -2.82400 0.00001 -0.00140 -0.00043 -0.00183 -2.82582 D28 1.15735 0.00000 -0.00311 -0.00193 -0.00504 1.15230 D29 -3.04858 -0.00001 -0.00297 -0.00191 -0.00488 -3.05346 D30 -0.96500 -0.00002 -0.00302 -0.00201 -0.00503 -0.97004 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.008587 0.001800 NO RMS Displacement 0.002348 0.001200 NO Predicted change in Energy=-9.989228D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582078 0.665712 -0.434312 2 1 0 -0.154905 -0.168358 -1.009991 3 6 0 0.121971 1.748094 -0.082914 4 1 0 -0.332822 2.562935 0.500562 5 6 0 1.524923 1.964164 -0.458905 6 1 0 1.719045 2.951798 -0.901526 7 6 0 2.526517 1.097607 -0.286914 8 1 0 3.556694 1.330992 -0.578587 9 6 0 2.396043 -0.238232 0.342761 10 6 0 -2.001344 0.524817 -0.050633 11 8 0 -2.742330 1.322625 0.477332 12 8 0 2.747308 -0.593259 1.440856 13 8 0 1.824725 -1.108256 -0.563089 14 8 0 -2.425990 -0.741783 -0.396063 15 6 0 -3.810738 -1.063587 -0.096683 16 1 0 -4.467373 -0.440999 -0.712373 17 1 0 -3.873982 -2.121962 -0.369346 18 1 0 -4.009783 -0.900116 0.967570 19 6 0 1.622752 -2.478272 -0.120773 20 1 0 2.494161 -2.835335 0.438780 21 1 0 0.721356 -2.509961 0.499373 22 1 0 1.490660 -3.020537 -1.062871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099798 0.000000 3 C 1.338177 2.146840 0.000000 4 H 2.129688 3.126241 1.100566 0.000000 5 C 2.475083 2.770048 1.468444 2.174930 0.000000 6 H 3.277140 3.641267 2.160942 2.515397 1.099553 7 C 3.141914 3.052136 2.499318 3.308039 1.335550 8 H 4.194383 4.026180 3.495281 4.220259 2.131508 9 C 3.207829 2.888280 3.049277 3.913840 2.500413 10 C 1.476948 2.193215 2.450697 2.691041 3.830530 11 O 2.435018 3.336154 2.949427 2.710098 4.415603 12 O 4.023192 3.822308 3.833562 4.509203 3.412291 13 O 2.992699 2.236530 3.359862 4.389078 3.088770 14 O 2.320025 2.421477 3.576263 4.013284 4.789134 15 C 3.678140 3.873071 4.834454 5.060065 6.145548 16 H 4.049400 4.331314 5.123517 5.252555 6.461939 17 H 4.314160 4.249533 5.570191 5.936734 6.771457 18 H 4.020727 4.393893 5.018757 5.072559 6.393113 19 C 3.852820 3.047373 4.485081 5.442802 4.456360 20 H 4.741610 4.028555 5.187222 6.094011 4.977997 21 H 3.557472 2.920466 4.339280 5.181270 4.645623 22 H 4.275484 3.293267 5.057021 6.078204 5.021274 6 7 8 9 10 6 H 0.000000 7 C 2.113713 0.000000 8 H 2.471489 1.095813 0.000000 9 C 3.490396 1.482558 2.158345 0.000000 10 C 4.522781 4.570059 5.640961 4.480404 0.000000 11 O 4.945636 5.328738 6.386919 5.371896 1.210085 12 O 4.371670 2.427543 2.904478 1.206335 5.101404 13 O 4.075505 2.331226 2.991636 1.379823 4.191461 14 O 5.574885 5.284183 6.334210 4.904226 1.379827 15 C 6.881103 6.698339 7.761785 6.276820 2.408123 16 H 7.058230 7.173759 8.218485 6.947007 2.729835 17 H 7.570218 7.165111 8.196440 6.585496 3.257882 18 H 7.151938 6.948945 8.038657 6.470169 2.664770 19 C 5.486757 3.692060 4.296536 2.414669 4.707179 20 H 5.990670 3.999464 4.418404 2.600730 5.633801 21 H 5.726142 4.109915 4.894288 2.826634 4.114059 22 H 5.978877 4.316737 4.841366 3.246035 5.078213 11 12 13 14 15 11 O 0.000000 12 O 5.893650 0.000000 13 O 5.277277 2.265431 0.000000 14 O 2.263774 5.491752 4.269752 0.000000 15 C 2.676751 6.752275 5.654908 1.452830 0.000000 16 H 2.738894 7.530684 6.329140 2.087527 1.094467 17 H 3.723263 7.032443 5.791408 2.000573 1.094762 18 H 2.605254 6.780593 6.035538 2.095940 1.094978 19 C 5.818805 2.693805 1.453748 4.414011 5.614689 20 H 6.686625 2.468835 2.105870 5.411821 6.570964 21 H 5.165881 2.943573 2.076301 3.719415 4.794493 22 H 6.257275 3.706682 2.004545 4.580120 5.733062 16 17 18 19 20 16 H 0.000000 17 H 1.815329 0.000000 18 H 1.800663 1.816231 0.000000 19 C 6.449038 5.513876 5.949833 0.000000 20 H 7.451238 6.458732 6.806319 1.095421 0.000000 21 H 5.715929 4.692798 5.019411 1.094577 1.803435 22 H 6.501925 5.483412 6.234882 1.095011 1.815563 21 22 21 H 0.000000 22 H 1.814696 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654873 -0.661612 -0.376912 2 1 0 0.222068 0.144743 -0.986852 3 6 0 -0.025219 -1.759848 -0.027529 4 1 0 0.434229 -2.545871 0.590793 5 6 0 -1.404817 -2.032121 -0.450499 6 1 0 -1.548667 -3.035095 -0.877541 7 6 0 -2.440794 -1.197109 -0.335601 8 1 0 -3.450719 -1.472035 -0.660062 9 6 0 -2.379325 0.155591 0.268056 10 6 0 2.053001 -0.463726 0.056049 11 8 0 2.799808 -1.224057 0.629182 12 8 0 -2.783783 0.521703 1.343983 13 8 0 -1.803594 1.025214 -0.635381 14 8 0 2.447628 0.809077 -0.301950 15 6 0 3.808402 1.184731 0.041407 16 1 0 4.508511 0.572114 -0.535140 17 1 0 3.846330 2.238585 -0.252629 18 1 0 3.972265 1.051010 1.115765 19 6 0 -1.664750 2.410521 -0.217016 20 1 0 -2.568296 2.749231 0.301468 21 1 0 -0.789134 2.486503 0.435382 22 1 0 -1.515281 2.936746 -1.165591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4164101 0.5292404 0.4211602 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 410.4261825232 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000134 -0.000156 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224974114888 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013836 0.000014693 0.000015053 2 1 -0.000004132 -0.000010060 -0.000009516 3 6 -0.000011955 -0.000014348 0.000003976 4 1 0.000004807 0.000000994 -0.000003015 5 6 0.000009345 0.000010568 -0.000000764 6 1 -0.000002759 -0.000004612 0.000002875 7 6 0.000007151 0.000010049 -0.000001581 8 1 -0.000003794 -0.000002934 -0.000003060 9 6 -0.000010158 -0.000025018 -0.000024361 10 6 0.000050463 0.000094033 0.000014453 11 8 -0.000006174 -0.000038756 -0.000019498 12 8 0.000001993 0.000005393 0.000012329 13 8 -0.000001894 0.000022861 0.000009507 14 8 -0.000040512 -0.000065767 0.000014664 15 6 0.000018769 0.000062022 -0.000006710 16 1 -0.000001650 -0.000010000 0.000002091 17 1 -0.000007633 -0.000019221 -0.000004418 18 1 0.000007582 -0.000019195 -0.000004408 19 6 0.000007673 -0.000013470 0.000016435 20 1 -0.000003791 0.000000812 0.000001896 21 1 0.000000387 0.000003862 -0.000008260 22 1 0.000000121 -0.000001906 -0.000007687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094033 RMS 0.000021108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054790 RMS 0.000011681 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.01D-07 DEPred=-9.99D-08 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.18D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 0 0 0 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00018 0.00150 0.00154 0.01067 0.01303 Eigenvalues --- 0.01342 0.01955 0.01968 0.02076 0.02221 Eigenvalues --- 0.02789 0.02901 0.03104 0.05344 0.05555 Eigenvalues --- 0.09883 0.10273 0.10907 0.10988 0.14908 Eigenvalues --- 0.15457 0.15851 0.16003 0.16013 0.16023 Eigenvalues --- 0.16065 0.16174 0.16280 0.16622 0.20193 Eigenvalues --- 0.21982 0.22029 0.22149 0.24800 0.24928 Eigenvalues --- 0.24975 0.26920 0.27617 0.30738 0.33603 Eigenvalues --- 0.33839 0.33946 0.33993 0.34131 0.34136 Eigenvalues --- 0.34290 0.34311 0.34405 0.34414 0.34963 Eigenvalues --- 0.35832 0.37908 0.39649 0.43588 0.49615 Eigenvalues --- 0.51601 0.59417 0.63456 0.87952 1.01402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.09007381D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.38857 -1.50418 -0.25506 0.46462 -0.09396 Iteration 1 RMS(Cart)= 0.00330279 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07832 0.00001 -0.00002 0.00001 -0.00001 2.07831 R2 2.52879 -0.00001 0.00002 -0.00001 0.00001 2.52879 R3 2.79103 -0.00002 0.00008 -0.00007 0.00000 2.79103 R4 2.07977 0.00000 0.00000 0.00000 0.00000 2.07977 R5 2.77496 0.00001 -0.00002 -0.00003 -0.00005 2.77491 R6 2.07785 -0.00001 0.00000 -0.00001 -0.00001 2.07785 R7 2.52382 0.00000 0.00002 -0.00001 0.00001 2.52384 R8 2.07079 0.00000 -0.00001 -0.00001 -0.00001 2.07077 R9 2.80163 0.00001 0.00001 0.00001 0.00003 2.80165 R10 2.27964 0.00001 -0.00001 0.00000 -0.00001 2.27963 R11 2.60749 -0.00002 0.00000 0.00000 0.00001 2.60750 R12 2.28673 -0.00003 -0.00003 -0.00001 -0.00004 2.28669 R13 2.60749 0.00005 0.00006 0.00002 0.00008 2.60758 R14 2.74718 0.00001 -0.00003 0.00003 0.00000 2.74718 R15 2.74545 -0.00002 -0.00005 0.00003 -0.00003 2.74542 R16 2.06824 -0.00001 -0.00002 0.00001 -0.00001 2.06823 R17 2.06880 0.00002 0.00002 0.00004 0.00005 2.06885 R18 2.06921 -0.00001 -0.00004 -0.00001 -0.00005 2.06916 R19 2.07005 0.00000 0.00004 -0.00002 0.00002 2.07006 R20 2.06845 -0.00001 0.00003 -0.00002 0.00001 2.06846 R21 2.06927 0.00001 -0.00004 0.00005 0.00001 2.06928 A1 2.14900 0.00000 0.00016 -0.00004 0.00012 2.14911 A2 2.02292 -0.00002 -0.00012 0.00001 -0.00012 2.02280 A3 2.11125 0.00001 -0.00004 0.00004 0.00000 2.11125 A4 2.11842 0.00001 -0.00010 0.00002 -0.00009 2.11834 A5 2.15849 0.00000 0.00008 -0.00004 0.00004 2.15853 A6 2.00602 0.00000 0.00002 0.00002 0.00004 2.00606 A7 1.98658 0.00000 0.00010 0.00001 0.00011 1.98669 A8 2.19945 -0.00001 0.00003 -0.00006 -0.00003 2.19942 A9 2.09698 0.00001 -0.00013 0.00005 -0.00008 2.09690 A10 2.13242 0.00001 0.00000 0.00004 0.00004 2.13246 A11 2.18135 -0.00001 -0.00006 -0.00008 -0.00015 2.18121 A12 1.96891 0.00001 0.00006 0.00004 0.00010 1.96902 A13 2.24742 -0.00001 0.00008 -0.00002 0.00006 2.24748 A14 1.90259 0.00000 -0.00009 -0.00001 -0.00010 1.90249 A15 2.13245 0.00001 0.00002 0.00003 0.00004 2.13250 A16 2.26383 0.00004 0.00005 0.00006 0.00010 2.26393 A17 1.89470 0.00000 -0.00010 0.00002 -0.00008 1.89462 A18 2.12466 -0.00004 0.00005 -0.00007 -0.00002 2.12463 A19 2.03980 0.00000 0.00001 0.00002 0.00003 2.03983 A20 2.03205 -0.00001 0.00000 -0.00004 -0.00004 2.03201 A21 1.90701 0.00001 0.00024 0.00014 0.00038 1.90740 A22 1.79044 0.00000 -0.00004 0.00002 -0.00002 1.79041 A23 1.91822 0.00000 -0.00026 -0.00006 -0.00032 1.91790 A24 1.95538 -0.00001 -0.00003 -0.00002 -0.00005 1.95533 A25 1.93134 0.00001 0.00025 -0.00009 0.00017 1.93150 A26 1.95617 -0.00001 -0.00018 0.00002 -0.00017 1.95600 A27 1.93059 0.00001 0.00013 -0.00004 0.00009 1.93069 A28 1.89028 -0.00001 -0.00006 -0.00006 -0.00011 1.89017 A29 1.79433 0.00000 -0.00003 0.00008 0.00004 1.79438 A30 1.93506 0.00000 0.00003 -0.00002 0.00001 1.93507 A31 1.95414 0.00000 -0.00009 0.00004 -0.00004 1.95409 A32 1.95386 0.00000 0.00001 0.00000 0.00001 1.95388 D1 -3.13318 0.00000 -0.00046 -0.00019 -0.00065 -3.13383 D2 0.03430 0.00000 -0.00049 -0.00007 -0.00056 0.03374 D3 0.00036 0.00000 -0.00031 0.00001 -0.00030 0.00005 D4 -3.11536 0.00000 -0.00033 0.00012 -0.00021 -3.11557 D5 -3.02254 0.00001 0.00136 0.00053 0.00189 -3.02066 D6 0.11917 0.00000 0.00147 0.00037 0.00183 0.12101 D7 0.12655 0.00000 0.00121 0.00035 0.00156 0.12812 D8 -3.01491 0.00000 0.00132 0.00019 0.00151 -3.01341 D9 2.26960 0.00000 0.00245 0.00004 0.00249 2.27209 D10 -0.89229 0.00000 0.00258 0.00005 0.00263 -0.88966 D11 -0.84763 0.00000 0.00243 0.00014 0.00258 -0.84505 D12 2.27367 0.00000 0.00256 0.00015 0.00272 2.27638 D13 -3.12538 0.00000 -0.00060 -0.00006 -0.00066 -3.12604 D14 -0.02010 0.00000 -0.00059 -0.00010 -0.00069 -0.02080 D15 -0.00526 0.00000 -0.00046 -0.00005 -0.00051 -0.00577 D16 3.10002 0.00000 -0.00045 -0.00009 -0.00055 3.09947 D17 -1.83619 0.00000 0.00285 0.00060 0.00345 -1.83274 D18 1.34596 0.00000 0.00278 0.00055 0.00333 1.34929 D19 1.27206 0.00000 0.00285 0.00057 0.00342 1.27548 D20 -1.82897 0.00000 0.00278 0.00051 0.00330 -1.82568 D21 3.13666 0.00000 0.00014 0.00004 0.00018 3.13685 D22 0.03243 0.00000 0.00008 -0.00001 0.00007 0.03250 D23 -3.13766 0.00000 -0.00039 0.00012 -0.00028 -3.13794 D24 0.00404 0.00000 -0.00030 -0.00003 -0.00033 0.00372 D25 -0.73682 0.00001 0.00133 0.00019 0.00152 -0.73530 D26 1.38712 0.00001 0.00141 0.00010 0.00151 1.38863 D27 -2.82582 0.00000 0.00138 0.00011 0.00150 -2.82432 D28 1.15230 0.00000 -0.00356 -0.00193 -0.00549 1.14682 D29 -3.05346 -0.00001 -0.00351 -0.00188 -0.00538 -3.05884 D30 -0.97004 -0.00002 -0.00386 -0.00188 -0.00573 -0.97577 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012095 0.001800 NO RMS Displacement 0.003303 0.001200 NO Predicted change in Energy=-8.990559D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581821 0.666075 -0.434109 2 1 0 -0.154186 -0.168903 -1.008115 3 6 0 0.121781 1.749143 -0.083915 4 1 0 -0.333843 2.565074 0.497386 5 6 0 1.525158 1.964577 -0.458575 6 1 0 1.720352 2.952283 -0.900552 7 6 0 2.526053 1.097266 -0.286257 8 1 0 3.556531 1.329896 -0.577439 9 6 0 2.394133 -0.238514 0.343272 10 6 0 -2.001477 0.525751 -0.051660 11 8 0 -2.743558 1.324836 0.472780 12 8 0 2.741653 -0.593135 1.442680 13 8 0 1.826432 -1.108961 -0.564453 14 8 0 -2.425032 -0.742224 -0.393539 15 6 0 -3.809865 -1.063887 -0.094466 16 1 0 -4.466649 -0.439838 -0.708504 17 1 0 -3.873713 -2.121711 -0.369231 18 1 0 -4.008135 -0.902672 0.970250 19 6 0 1.623391 -2.478975 -0.122619 20 1 0 2.492229 -2.835172 0.441481 21 1 0 0.718889 -2.511067 0.492972 22 1 0 1.496489 -3.021759 -1.065136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099792 0.000000 3 C 1.338180 2.146905 0.000000 4 H 2.129641 3.126250 1.100567 0.000000 5 C 2.475089 2.770186 1.468418 2.174935 0.000000 6 H 3.277852 3.642425 2.160989 2.514733 1.099548 7 C 3.141125 3.050892 2.499282 3.308710 1.335557 8 H 4.193705 4.025084 3.495261 4.220892 2.131531 9 C 3.206073 2.885311 3.049074 3.914807 2.500338 10 C 1.476950 2.193134 2.450704 2.690964 3.830529 11 O 2.435060 3.336038 2.949595 2.710262 4.415725 12 O 4.019133 3.817362 3.831512 4.508496 3.411234 13 O 2.994565 2.236826 3.362366 4.392359 3.090083 14 O 2.319996 2.421393 3.576176 4.013108 4.789051 15 C 3.678096 3.872950 4.834365 5.059878 6.145457 16 H 4.048485 4.331341 5.122054 5.250119 6.461071 17 H 4.314222 4.249296 5.570358 5.936973 6.771525 18 H 4.021544 4.393776 5.019919 5.074375 6.393746 19 C 3.853742 3.046361 4.487016 5.445879 4.457317 20 H 4.740799 4.026640 5.187582 6.095282 4.978245 21 H 3.556059 2.915691 4.340360 5.184155 4.646171 22 H 4.279917 3.296478 5.061040 6.083115 5.023175 6 7 8 9 10 6 H 0.000000 7 C 2.113669 0.000000 8 H 2.471455 1.095806 0.000000 9 C 3.490310 1.482572 2.158423 0.000000 10 C 4.523349 4.569485 5.640439 4.479002 0.000000 11 O 4.945818 5.328857 6.387027 5.371843 1.210065 12 O 4.370786 2.427583 2.905677 1.206327 5.097278 13 O 4.076507 2.331159 2.990223 1.379828 4.193820 14 O 5.575900 5.282847 6.332977 4.901119 1.379870 15 C 6.882056 6.697105 7.760622 6.273949 2.408121 16 H 7.058495 7.172089 8.217090 6.943853 2.727798 17 H 7.571082 7.164196 8.195454 6.583311 3.258094 18 H 7.153750 6.947961 8.037654 6.467089 2.666715 19 C 5.487544 3.692029 4.295509 2.414697 4.708830 20 H 5.990949 3.999352 4.418001 2.600365 5.633151 21 H 5.726519 4.110122 4.893975 2.827251 4.113306 22 H 5.980500 4.316599 4.839269 3.245894 5.084067 11 12 13 14 15 11 O 0.000000 12 O 5.891252 0.000000 13 O 5.280532 2.265456 0.000000 14 O 2.263781 5.485305 4.270673 0.000000 15 C 2.676709 6.745874 5.656037 1.452816 0.000000 16 H 2.734693 7.524009 6.330193 2.087784 1.094462 17 H 3.723562 7.027278 5.792704 2.000563 1.094789 18 H 2.609295 6.773377 6.036558 2.095681 1.094953 19 C 5.821831 2.693894 1.453748 4.413551 5.614582 20 H 6.687309 2.468065 2.105942 5.408988 6.568187 21 H 5.167504 2.944823 2.076222 3.714694 4.790514 22 H 6.263870 3.706453 2.004581 4.585374 5.738716 16 17 18 19 20 16 H 0.000000 17 H 1.815317 0.000000 18 H 1.800740 1.816132 0.000000 19 C 6.449025 5.514219 5.949216 0.000000 20 H 7.448898 6.456896 6.802124 1.095429 0.000000 21 H 5.711685 4.689029 5.015923 1.094580 1.803450 22 H 6.507882 5.489394 6.239729 1.095014 1.815546 21 22 21 H 0.000000 22 H 1.814709 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654415 -0.661680 -0.376584 2 1 0 0.220668 0.145326 -0.984981 3 6 0 -0.024717 -1.760780 -0.028035 4 1 0 0.436058 -2.547624 0.588252 5 6 0 -1.404788 -2.032974 -0.449420 6 1 0 -1.549450 -3.036181 -0.875631 7 6 0 -2.440379 -1.197519 -0.334183 8 1 0 -3.450606 -1.472111 -0.657958 9 6 0 -2.377832 0.155314 0.269099 10 6 0 2.053001 -0.463800 0.054903 11 8 0 2.801441 -1.225065 0.624613 12 8 0 -2.778535 0.521255 1.346480 13 8 0 -1.806112 1.025213 -0.636626 14 8 0 2.445850 0.810483 -0.299945 15 6 0 3.806649 1.186539 0.042810 16 1 0 4.507015 0.572633 -0.532041 17 1 0 3.844860 2.239771 -0.253512 18 1 0 3.969872 1.055331 1.117549 19 6 0 -1.666601 2.410678 -0.219008 20 1 0 -2.567755 2.748496 0.304217 21 1 0 -0.787643 2.487512 0.428784 22 1 0 -1.522661 2.937092 -1.168337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4153797 0.5295389 0.4212605 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 410.4330652435 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000188 -0.000146 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224974322335 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032960 0.000016193 0.000000278 2 1 0.000005622 -0.000012106 -0.000002824 3 6 -0.000017115 -0.000002032 0.000009826 4 1 0.000008585 -0.000004009 0.000008148 5 6 0.000018349 0.000009744 -0.000013827 6 1 -0.000008182 -0.000006985 -0.000005727 7 6 0.000014117 0.000011385 0.000005570 8 1 -0.000002882 -0.000001317 0.000004789 9 6 -0.000013019 -0.000030120 -0.000027648 10 6 0.000049842 0.000060772 0.000008286 11 8 -0.000009414 -0.000027450 -0.000014663 12 8 0.000005504 0.000004686 0.000009877 13 8 -0.000004189 0.000025420 0.000013405 14 8 -0.000034269 -0.000047132 0.000012668 15 6 0.000020496 0.000031366 -0.000004605 16 1 -0.000004573 -0.000001428 0.000005915 17 1 -0.000003060 -0.000010284 -0.000007388 18 1 0.000002854 -0.000006621 -0.000004137 19 6 0.000010009 -0.000016338 0.000014084 20 1 -0.000004469 0.000003012 0.000001524 21 1 -0.000000399 0.000003559 -0.000007738 22 1 -0.000000846 -0.000000318 -0.000005813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060772 RMS 0.000017131 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 0.000036421 RMS 0.000009872 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.07D-07 DEPred=-8.99D-08 R= 2.31D+00 Trust test= 2.31D+00 RLast= 1.36D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 0 0 0 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00019 0.00095 0.00146 0.01090 0.01330 Eigenvalues --- 0.01503 0.01940 0.01974 0.02076 0.02240 Eigenvalues --- 0.02838 0.02906 0.03113 0.05347 0.05570 Eigenvalues --- 0.09089 0.10271 0.10913 0.10950 0.14605 Eigenvalues --- 0.15446 0.15822 0.16004 0.16014 0.16018 Eigenvalues --- 0.16056 0.16137 0.16271 0.16643 0.19617 Eigenvalues --- 0.21987 0.22028 0.22203 0.24811 0.24930 Eigenvalues --- 0.24981 0.26539 0.27361 0.30834 0.33634 Eigenvalues --- 0.33868 0.33940 0.33977 0.34123 0.34137 Eigenvalues --- 0.34253 0.34314 0.34404 0.34427 0.34984 Eigenvalues --- 0.35188 0.37863 0.39748 0.40820 0.49254 Eigenvalues --- 0.51097 0.59286 0.63443 0.87220 1.01278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.62840634D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.87601 -1.03523 -0.14097 0.40426 -0.10408 Iteration 1 RMS(Cart)= 0.00271407 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07831 0.00001 0.00001 0.00002 0.00003 2.07834 R2 2.52879 0.00000 -0.00001 0.00004 0.00002 2.52882 R3 2.79103 -0.00002 -0.00006 0.00002 -0.00004 2.79099 R4 2.07977 0.00000 -0.00001 0.00000 -0.00001 2.07976 R5 2.77491 0.00002 -0.00003 0.00005 0.00002 2.77493 R6 2.07785 -0.00001 -0.00002 0.00000 -0.00002 2.07782 R7 2.52384 0.00000 0.00000 0.00002 0.00002 2.52386 R8 2.07077 0.00000 -0.00002 -0.00001 -0.00003 2.07075 R9 2.80165 0.00001 0.00003 0.00001 0.00004 2.80170 R10 2.27963 0.00001 0.00000 0.00000 -0.00001 2.27962 R11 2.60750 -0.00002 -0.00001 -0.00003 -0.00004 2.60746 R12 2.28669 -0.00002 -0.00003 0.00000 -0.00004 2.28665 R13 2.60758 0.00004 0.00013 0.00001 0.00014 2.60772 R14 2.74718 0.00001 0.00003 -0.00001 0.00002 2.74720 R15 2.74542 -0.00002 -0.00005 -0.00002 -0.00007 2.74535 R16 2.06823 0.00000 -0.00002 0.00002 0.00000 2.06823 R17 2.06885 0.00001 0.00007 -0.00001 0.00006 2.06891 R18 2.06916 -0.00001 -0.00004 -0.00001 -0.00006 2.06911 R19 2.07006 0.00000 0.00000 -0.00001 0.00000 2.07006 R20 2.06846 0.00000 -0.00001 0.00001 0.00000 2.06845 R21 2.06928 0.00001 0.00002 -0.00001 0.00001 2.06929 A1 2.14911 -0.00001 0.00007 -0.00005 0.00002 2.14914 A2 2.02280 -0.00001 -0.00011 0.00000 -0.00011 2.02269 A3 2.11125 0.00002 0.00004 0.00004 0.00009 2.11134 A4 2.11834 0.00001 -0.00002 0.00001 -0.00001 2.11832 A5 2.15853 -0.00001 0.00001 -0.00002 -0.00001 2.15851 A6 2.00606 0.00000 0.00001 0.00001 0.00002 2.00608 A7 1.98669 0.00000 0.00006 0.00001 0.00007 1.98676 A8 2.19942 -0.00001 -0.00005 -0.00003 -0.00007 2.19935 A9 2.09690 0.00001 -0.00001 0.00002 0.00001 2.09691 A10 2.13246 0.00001 0.00004 0.00004 0.00008 2.13254 A11 2.18121 -0.00001 -0.00012 -0.00006 -0.00017 2.18103 A12 1.96902 0.00000 0.00007 0.00002 0.00010 1.96911 A13 2.24748 -0.00001 0.00001 0.00000 0.00001 2.24749 A14 1.90249 0.00000 -0.00005 -0.00002 -0.00006 1.90243 A15 2.13250 0.00001 0.00005 0.00002 0.00006 2.13256 A16 2.26393 0.00003 0.00015 0.00002 0.00017 2.26410 A17 1.89462 0.00001 -0.00006 0.00001 -0.00005 1.89457 A18 2.12463 -0.00003 -0.00010 -0.00003 -0.00012 2.12451 A19 2.03983 0.00000 0.00003 -0.00002 0.00001 2.03984 A20 2.03201 -0.00001 -0.00006 -0.00002 -0.00008 2.03193 A21 1.90740 0.00001 0.00028 0.00013 0.00041 1.90781 A22 1.79041 0.00000 -0.00001 -0.00002 -0.00004 1.79038 A23 1.91790 0.00000 -0.00018 -0.00014 -0.00032 1.91758 A24 1.95533 0.00000 -0.00007 0.00003 -0.00004 1.95529 A25 1.93150 0.00000 0.00013 -0.00005 0.00009 1.93159 A26 1.95600 0.00000 -0.00016 0.00005 -0.00011 1.95589 A27 1.93069 0.00000 0.00008 -0.00002 0.00006 1.93075 A28 1.89017 -0.00001 -0.00010 0.00000 -0.00009 1.89008 A29 1.79438 0.00000 0.00001 -0.00003 -0.00001 1.79436 A30 1.93507 0.00000 0.00001 0.00002 0.00003 1.93510 A31 1.95409 0.00000 0.00000 0.00002 0.00001 1.95411 A32 1.95388 0.00000 0.00000 0.00000 0.00000 1.95387 D1 -3.13383 0.00000 -0.00033 0.00009 -0.00024 -3.13406 D2 0.03374 0.00000 -0.00032 0.00004 -0.00029 0.03345 D3 0.00005 0.00000 -0.00017 -0.00003 -0.00019 -0.00014 D4 -3.11557 0.00000 -0.00017 -0.00008 -0.00024 -3.11581 D5 -3.02066 0.00000 0.00136 0.00026 0.00161 -3.01904 D6 0.12101 0.00000 0.00125 0.00022 0.00147 0.12247 D7 0.12812 0.00001 0.00121 0.00036 0.00157 0.12969 D8 -3.01341 0.00000 0.00110 0.00033 0.00143 -3.01198 D9 2.27209 -0.00001 0.00143 -0.00019 0.00125 2.27334 D10 -0.88966 -0.00001 0.00148 -0.00011 0.00137 -0.88829 D11 -0.84505 -0.00001 0.00144 -0.00023 0.00120 -0.84385 D12 2.27638 -0.00001 0.00148 -0.00016 0.00132 2.27771 D13 -3.12604 0.00000 -0.00033 -0.00011 -0.00044 -3.12648 D14 -0.02080 0.00000 -0.00040 -0.00003 -0.00043 -0.02122 D15 -0.00577 0.00000 -0.00028 -0.00003 -0.00031 -0.00608 D16 3.09947 0.00000 -0.00035 0.00005 -0.00030 3.09917 D17 -1.83274 0.00000 0.00221 0.00030 0.00252 -1.83022 D18 1.34929 0.00000 0.00213 0.00025 0.00237 1.35166 D19 1.27548 0.00000 0.00215 0.00038 0.00253 1.27801 D20 -1.82568 0.00000 0.00206 0.00033 0.00239 -1.82329 D21 3.13685 0.00000 0.00023 -0.00001 0.00022 3.13707 D22 0.03250 0.00000 0.00015 -0.00006 0.00009 0.03259 D23 -3.13794 0.00000 -0.00016 -0.00021 -0.00038 -3.13832 D24 0.00372 0.00000 -0.00026 -0.00025 -0.00051 0.00321 D25 -0.73530 0.00001 0.00125 -0.00005 0.00120 -0.73410 D26 1.38863 0.00001 0.00125 -0.00004 0.00122 1.38985 D27 -2.82432 0.00000 0.00121 -0.00005 0.00116 -2.82316 D28 1.14682 -0.00001 -0.00368 -0.00234 -0.00602 1.14079 D29 -3.05884 -0.00001 -0.00364 -0.00226 -0.00590 -3.06474 D30 -0.97577 -0.00001 -0.00391 -0.00228 -0.00619 -0.98196 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008917 0.001800 NO RMS Displacement 0.002714 0.001200 NO Predicted change in Energy=-7.199874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581677 0.666533 -0.434359 2 1 0 -0.153748 -0.168956 -1.007434 3 6 0 0.121734 1.749919 -0.084720 4 1 0 -0.334275 2.566433 0.495453 5 6 0 1.525419 1.964875 -0.458548 6 1 0 1.721319 2.952557 -0.900237 7 6 0 2.525800 1.097019 -0.285899 8 1 0 3.556501 1.328996 -0.576764 9 6 0 2.392714 -0.238647 0.343681 10 6 0 -2.001531 0.526431 -0.052644 11 8 0 -2.744528 1.326244 0.469337 12 8 0 2.737463 -0.592824 1.444102 13 8 0 1.827563 -1.109447 -0.565264 14 8 0 -2.424236 -0.742572 -0.392053 15 6 0 -3.808983 -1.064295 -0.092828 16 1 0 -4.466256 -0.437744 -0.703785 17 1 0 -3.873800 -2.121134 -0.371259 18 1 0 -4.005732 -0.906861 0.972706 19 6 0 1.623537 -2.479364 -0.123549 20 1 0 2.490377 -2.834911 0.444019 21 1 0 0.716702 -2.511524 0.488593 22 1 0 1.500448 -3.022643 -1.066295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099809 0.000000 3 C 1.338192 2.146944 0.000000 4 H 2.129642 3.126277 1.100563 0.000000 5 C 2.475102 2.770218 1.468430 2.174960 0.000000 6 H 3.278222 3.642967 2.161037 2.514460 1.099537 7 C 3.140665 3.050128 2.499257 3.309036 1.335569 8 H 4.193287 4.024336 3.495270 4.221260 2.131575 9 C 3.204950 2.883545 3.048815 3.915096 2.500256 10 C 1.476929 2.193055 2.450756 2.691052 3.830568 11 O 2.435119 3.335958 2.949904 2.710732 4.416023 12 O 4.016377 3.814287 3.829853 4.507372 3.410418 13 O 2.995944 2.237326 3.364037 4.394400 3.090976 14 O 2.319998 2.421332 3.576161 4.013118 4.788994 15 C 3.678031 3.872839 4.834294 5.059828 6.145361 16 H 4.047465 4.331533 5.120426 5.247525 6.460100 17 H 4.314295 4.249060 5.570588 5.937400 6.771607 18 H 4.022381 4.393545 5.021215 5.076528 6.394450 19 C 3.854379 3.045977 4.488179 5.447591 4.457927 20 H 4.740166 4.025597 5.187552 6.095557 4.978324 21 H 3.554951 2.912629 4.340803 5.185580 4.646423 22 H 4.283061 3.298993 5.063762 6.086298 5.024471 6 7 8 9 10 6 H 0.000000 7 C 2.113675 0.000000 8 H 2.471534 1.095792 0.000000 9 C 3.490256 1.482595 2.158501 0.000000 10 C 4.523728 4.569103 5.640083 4.477924 0.000000 11 O 4.946151 5.329098 6.387276 5.371771 1.210045 12 O 4.370148 2.427606 2.906564 1.206324 5.094216 13 O 4.077177 2.331110 2.989208 1.379808 4.195335 14 O 5.576546 5.281877 6.332040 4.898801 1.379944 15 C 6.882678 6.696121 7.759664 6.271624 2.408092 16 H 7.058245 7.170703 8.215969 6.941347 2.725526 17 H 7.571494 7.163706 8.194816 6.582104 3.258299 18 H 7.155567 6.946980 8.036622 6.463922 2.668800 19 C 5.488039 3.692012 4.294806 2.414694 4.709665 20 H 5.991098 3.999263 4.417775 2.600036 5.632276 21 H 5.726630 4.110263 4.893775 2.827717 4.112286 22 H 5.981586 4.316478 4.837743 3.245736 5.087953 11 12 13 14 15 11 O 0.000000 12 O 5.889415 0.000000 13 O 5.282708 2.265473 0.000000 14 O 2.263753 5.480604 4.271112 0.000000 15 C 2.676523 6.740948 5.656490 1.452778 0.000000 16 H 2.729875 7.518712 6.331077 2.088047 1.094461 17 H 3.723745 7.024248 5.793677 2.000526 1.094822 18 H 2.613576 6.766942 6.036035 2.095396 1.094923 19 C 5.823586 2.693955 1.453757 4.412823 5.613878 20 H 6.687307 2.467422 2.105992 5.406507 6.565456 21 H 5.168070 2.945824 2.076162 3.710825 4.786893 22 H 6.268237 3.706254 2.004583 4.588733 5.742196 16 17 18 19 20 16 H 0.000000 17 H 1.815318 0.000000 18 H 1.800770 1.816069 0.000000 19 C 6.449067 5.514563 5.946697 0.000000 20 H 7.447054 6.455765 6.796787 1.095427 0.000000 21 H 5.708361 4.686626 5.011057 1.094578 1.803466 22 H 6.512655 5.493481 6.241160 1.095022 1.815558 21 22 21 H 0.000000 22 H 1.814711 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654103 -0.662017 -0.376577 2 1 0 0.219823 0.145269 -0.984253 3 6 0 -0.024589 -1.761463 -0.028218 4 1 0 0.436817 -2.548654 0.587148 5 6 0 -1.405000 -2.033526 -0.448614 6 1 0 -1.550237 -3.036869 -0.874280 7 6 0 -2.440245 -1.197650 -0.333188 8 1 0 -3.450706 -1.471854 -0.656516 9 6 0 -2.376720 0.155285 0.269820 10 6 0 2.052920 -0.464007 0.054027 11 8 0 2.802569 -1.225737 0.621480 12 8 0 -2.774659 0.521125 1.348256 13 8 0 -1.807735 1.025274 -0.637508 14 8 0 2.444544 0.811298 -0.298783 15 6 0 3.805210 1.187745 0.043911 16 1 0 4.506096 0.571389 -0.527673 17 1 0 3.844356 2.239873 -0.256304 18 1 0 3.966860 1.060599 1.119346 19 6 0 -1.667440 2.410811 -0.220357 20 1 0 -2.566726 2.748112 0.306400 21 1 0 -0.785987 2.488049 0.423985 22 1 0 -1.527480 2.937348 -1.170221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4146328 0.5297810 0.4213555 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 410.4405469398 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000132 -0.000072 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224974465869 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022711 0.000017433 -0.000002141 2 1 0.000007695 -0.000005245 0.000001972 3 6 -0.000015145 -0.000004960 0.000011223 4 1 0.000009735 -0.000007074 0.000010060 5 6 0.000015852 -0.000002284 -0.000019122 6 1 -0.000009563 -0.000007695 -0.000010053 7 6 0.000004287 0.000014147 0.000007888 8 1 -0.000002156 0.000001624 0.000010015 9 6 -0.000009578 -0.000015896 -0.000021923 10 6 0.000030189 0.000019555 -0.000008060 11 8 -0.000004784 -0.000009182 -0.000005466 12 8 0.000008238 0.000001494 0.000007051 13 8 -0.000010202 0.000019942 0.000013965 14 8 -0.000005683 -0.000016061 0.000015218 15 6 0.000009102 -0.000001510 -0.000006409 16 1 -0.000008392 0.000005509 0.000007162 17 1 -0.000000593 0.000000485 -0.000007361 18 1 -0.000000156 0.000001700 -0.000001436 19 6 0.000008719 -0.000014019 0.000001927 20 1 -0.000002868 0.000001316 0.000002421 21 1 -0.000001889 0.000003247 -0.000005396 22 1 -0.000000096 -0.000002524 -0.000001534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030189 RMS 0.000010404 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 0.000020611 RMS 0.000006772 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.44D-07 DEPred=-7.20D-08 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.25D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 0 0 0 1 1 1 1 0 0 1 0 1 1 ITU= 0 Eigenvalues --- 0.00018 0.00061 0.00151 0.01127 0.01320 Eigenvalues --- 0.01356 0.01941 0.01974 0.02077 0.02241 Eigenvalues --- 0.02859 0.02892 0.03112 0.05347 0.05574 Eigenvalues --- 0.08938 0.10275 0.10877 0.10948 0.14500 Eigenvalues --- 0.15436 0.15694 0.15945 0.16010 0.16016 Eigenvalues --- 0.16046 0.16075 0.16379 0.16652 0.19283 Eigenvalues --- 0.21836 0.22022 0.22061 0.24213 0.24847 Eigenvalues --- 0.24973 0.25218 0.27214 0.29989 0.33002 Eigenvalues --- 0.33791 0.33893 0.33945 0.34129 0.34139 Eigenvalues --- 0.34152 0.34318 0.34358 0.34410 0.34503 Eigenvalues --- 0.34998 0.37758 0.39643 0.39983 0.48882 Eigenvalues --- 0.51230 0.59299 0.63781 0.86677 1.01145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.21963129D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.29087 -1.20706 -0.55499 0.60550 -0.13432 Iteration 1 RMS(Cart)= 0.00395090 RMS(Int)= 0.00001252 Iteration 2 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07834 0.00001 0.00006 -0.00001 0.00005 2.07839 R2 2.52882 -0.00001 0.00003 -0.00004 -0.00001 2.52880 R3 2.79099 -0.00002 -0.00007 -0.00005 -0.00012 2.79087 R4 2.07976 0.00000 -0.00001 -0.00002 -0.00003 2.07973 R5 2.77493 0.00000 0.00005 -0.00003 0.00001 2.77494 R6 2.07782 0.00000 -0.00003 -0.00001 -0.00004 2.07778 R7 2.52386 -0.00001 0.00002 -0.00003 0.00000 2.52385 R8 2.07075 0.00000 -0.00003 -0.00002 -0.00005 2.07070 R9 2.80170 0.00001 0.00006 0.00001 0.00007 2.80177 R10 2.27962 0.00001 0.00000 0.00000 0.00000 2.27962 R11 2.60746 -0.00001 -0.00006 0.00000 -0.00006 2.60740 R12 2.28665 -0.00001 -0.00005 0.00001 -0.00004 2.28661 R13 2.60772 0.00001 0.00020 -0.00001 0.00020 2.60791 R14 2.74720 0.00001 0.00003 0.00002 0.00006 2.74726 R15 2.74535 0.00000 -0.00010 0.00001 -0.00009 2.74527 R16 2.06823 0.00000 0.00000 0.00003 0.00002 2.06825 R17 2.06891 0.00000 0.00009 -0.00002 0.00007 2.06898 R18 2.06911 0.00000 -0.00007 -0.00001 -0.00008 2.06902 R19 2.07006 0.00000 -0.00001 0.00000 -0.00001 2.07005 R20 2.06845 0.00000 -0.00001 0.00001 0.00000 2.06845 R21 2.06929 0.00000 0.00003 -0.00001 0.00002 2.06931 A1 2.14914 -0.00001 -0.00001 -0.00001 -0.00002 2.14912 A2 2.02269 0.00000 -0.00013 0.00001 -0.00012 2.02256 A3 2.11134 0.00001 0.00014 0.00000 0.00015 2.11148 A4 2.11832 0.00001 0.00002 0.00003 0.00005 2.11838 A5 2.15851 -0.00001 -0.00004 -0.00005 -0.00009 2.15842 A6 2.00608 0.00000 0.00002 0.00002 0.00004 2.00612 A7 1.98676 0.00000 0.00007 0.00001 0.00008 1.98684 A8 2.19935 -0.00001 -0.00011 -0.00005 -0.00017 2.19918 A9 2.09691 0.00001 0.00005 0.00004 0.00009 2.09700 A10 2.13254 0.00001 0.00011 0.00003 0.00013 2.13267 A11 2.18103 -0.00001 -0.00022 -0.00007 -0.00029 2.18075 A12 1.96911 0.00000 0.00011 0.00004 0.00015 1.96927 A13 2.24749 -0.00001 -0.00003 0.00001 -0.00001 2.24748 A14 1.90243 0.00000 -0.00005 -0.00003 -0.00008 1.90235 A15 2.13256 0.00001 0.00008 0.00002 0.00010 2.13266 A16 2.26410 0.00001 0.00025 -0.00001 0.00024 2.26434 A17 1.89457 0.00001 -0.00005 -0.00002 -0.00006 1.89451 A18 2.12451 -0.00001 -0.00020 0.00002 -0.00018 2.12433 A19 2.03984 0.00001 0.00001 0.00003 0.00004 2.03988 A20 2.03193 0.00000 -0.00010 -0.00001 -0.00011 2.03182 A21 1.90781 0.00001 0.00047 0.00023 0.00070 1.90851 A22 1.79038 0.00000 -0.00003 -0.00003 -0.00006 1.79032 A23 1.91758 0.00000 -0.00034 -0.00020 -0.00054 1.91704 A24 1.95529 0.00000 -0.00006 0.00001 -0.00005 1.95524 A25 1.93159 -0.00001 0.00009 -0.00004 0.00004 1.93163 A26 1.95589 0.00000 -0.00013 0.00003 -0.00010 1.95579 A27 1.93075 0.00000 0.00007 0.00001 0.00007 1.93082 A28 1.89008 -0.00001 -0.00015 0.00002 -0.00013 1.88995 A29 1.79436 0.00000 -0.00001 0.00000 -0.00001 1.79436 A30 1.93510 0.00000 0.00005 0.00000 0.00005 1.93515 A31 1.95411 0.00000 0.00004 -0.00001 0.00003 1.95414 A32 1.95387 0.00000 -0.00001 -0.00002 -0.00003 1.95384 D1 -3.13406 0.00000 -0.00026 0.00005 -0.00021 -3.13427 D2 0.03345 0.00000 -0.00026 0.00004 -0.00022 0.03323 D3 -0.00014 0.00000 -0.00017 0.00005 -0.00012 -0.00026 D4 -3.11581 0.00000 -0.00017 0.00004 -0.00013 -3.11594 D5 -3.01904 0.00000 0.00188 0.00025 0.00213 -3.01692 D6 0.12247 0.00000 0.00168 0.00017 0.00185 0.12432 D7 0.12969 0.00000 0.00179 0.00025 0.00204 0.13173 D8 -3.01198 0.00000 0.00160 0.00017 0.00176 -3.01022 D9 2.27334 -0.00001 0.00093 -0.00019 0.00074 2.27407 D10 -0.88829 -0.00001 0.00109 -0.00025 0.00084 -0.88745 D11 -0.84385 -0.00001 0.00092 -0.00019 0.00073 -0.84312 D12 2.27771 -0.00001 0.00109 -0.00026 0.00083 2.27854 D13 -3.12648 0.00000 -0.00045 0.00006 -0.00040 -3.12688 D14 -0.02122 0.00000 -0.00040 0.00003 -0.00037 -0.02159 D15 -0.00608 0.00000 -0.00028 -0.00001 -0.00029 -0.00637 D16 3.09917 0.00000 -0.00023 -0.00003 -0.00026 3.09891 D17 -1.83022 0.00000 0.00254 0.00028 0.00283 -1.82740 D18 1.35166 0.00000 0.00238 0.00026 0.00264 1.35430 D19 1.27801 0.00000 0.00259 0.00026 0.00285 1.28086 D20 -1.82329 -0.00001 0.00243 0.00024 0.00267 -1.82063 D21 3.13707 0.00000 0.00029 0.00001 0.00030 3.13736 D22 0.03259 0.00000 0.00014 -0.00002 0.00012 0.03272 D23 -3.13832 0.00000 -0.00035 -0.00018 -0.00053 -3.13884 D24 0.00321 0.00000 -0.00053 -0.00025 -0.00078 0.00243 D25 -0.73410 0.00001 0.00171 -0.00020 0.00151 -0.73259 D26 1.38985 0.00001 0.00172 -0.00018 0.00153 1.39138 D27 -2.82316 0.00000 0.00164 -0.00019 0.00144 -2.82171 D28 1.14079 -0.00001 -0.00673 -0.00355 -0.01028 1.13052 D29 -3.06474 -0.00001 -0.00660 -0.00344 -0.01005 -3.07479 D30 -0.98196 -0.00001 -0.00692 -0.00352 -0.01044 -0.99240 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.015899 0.001800 NO RMS Displacement 0.003951 0.001200 NO Predicted change in Energy=-1.036081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581516 0.667114 -0.434922 2 1 0 -0.153346 -0.168753 -1.007316 3 6 0 0.121779 1.750693 -0.085677 4 1 0 -0.334440 2.567688 0.493625 5 6 0 1.525707 1.965140 -0.458912 6 1 0 1.722223 2.952686 -0.900575 7 6 0 2.525548 1.096761 -0.285785 8 1 0 3.556465 1.327924 -0.576431 9 6 0 2.391127 -0.238622 0.344197 10 6 0 -2.001506 0.527157 -0.053909 11 8 0 -2.745570 1.327665 0.465429 12 8 0 2.732813 -0.592019 1.445824 13 8 0 1.828729 -1.109996 -0.565856 14 8 0 -2.423251 -0.742970 -0.390720 15 6 0 -3.807820 -1.064882 -0.091093 16 1 0 -4.466027 -0.433043 -0.695587 17 1 0 -3.874683 -2.119572 -0.377229 18 1 0 -4.001526 -0.915274 0.976080 19 6 0 1.623472 -2.479701 -0.123956 20 1 0 2.487959 -2.834424 0.447690 21 1 0 0.713953 -2.511718 0.484195 22 1 0 1.504721 -3.023768 -1.066816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099835 0.000000 3 C 1.338185 2.146948 0.000000 4 H 2.129654 3.126296 1.100548 0.000000 5 C 2.475042 2.770101 1.468436 2.174980 0.000000 6 H 3.278397 3.643148 2.161080 2.514335 1.099514 7 C 3.140173 3.049361 2.499155 3.309175 1.335566 8 H 4.192801 4.023481 3.495231 4.221513 2.131627 9 C 3.203747 2.881980 3.048296 3.914897 2.500101 10 C 1.476866 2.192936 2.450794 2.691222 3.830543 11 O 2.435178 3.335846 2.950316 2.711458 4.416400 12 O 4.013402 3.811425 3.827701 4.505383 3.409426 13 O 2.997422 2.238179 3.365678 4.396266 3.091879 14 O 2.319974 2.421237 3.576113 4.013185 4.788818 15 C 3.677916 3.872685 4.834174 5.059825 6.145147 16 H 4.045704 4.332003 5.117486 5.242960 6.458187 17 H 4.314383 4.248653 5.570966 5.938191 6.771688 18 H 4.023848 4.393136 5.023580 5.080484 6.395803 19 C 3.855011 3.045962 4.489185 5.448941 4.458516 20 H 4.739352 4.024840 5.187156 6.095151 4.978320 21 H 3.553588 2.909690 4.340918 5.186481 4.646574 22 H 4.286523 3.302096 5.066620 6.089488 5.025852 6 7 8 9 10 6 H 0.000000 7 C 2.113706 0.000000 8 H 2.471713 1.095765 0.000000 9 C 3.490177 1.482631 2.158619 0.000000 10 C 4.523958 4.568636 5.639619 4.476621 0.000000 11 O 4.946498 5.329384 6.387575 5.371556 1.210024 12 O 4.369418 2.427634 2.907593 1.206325 5.090730 13 O 4.077838 2.331045 2.988082 1.379775 4.196791 14 O 5.576987 5.280742 6.330884 4.896193 1.380048 15 C 6.883131 6.694935 7.758464 6.268901 2.408057 16 H 7.056885 7.168707 8.214352 6.938265 2.721690 17 H 7.571463 7.163527 8.194319 6.581702 3.258604 18 H 7.158510 6.945739 8.035263 6.459346 2.672371 19 C 5.488507 3.692020 4.294089 2.414724 4.710261 20 H 5.991228 3.999202 4.417654 2.599668 5.630908 21 H 5.726596 4.110458 4.893634 2.828334 4.110722 22 H 5.982720 4.316348 4.836047 3.245568 5.092020 11 12 13 14 15 11 O 0.000000 12 O 5.887193 0.000000 13 O 5.284879 2.265507 0.000000 14 O 2.263716 5.475461 4.271383 0.000000 15 C 2.676261 6.735398 5.656687 1.452733 0.000000 16 H 2.721768 7.512271 6.332381 2.088524 1.094473 17 H 3.724032 7.022530 5.795147 2.000467 1.094859 18 H 2.620871 6.758437 6.033851 2.094942 1.094881 19 C 5.825113 2.694102 1.453787 4.411730 5.612639 20 H 6.686788 2.466699 2.106066 5.403434 6.561890 21 H 5.168125 2.947163 2.076092 3.706211 4.782334 22 H 6.272776 3.706072 2.004611 4.592179 5.745638 16 17 18 19 20 16 H 0.000000 17 H 1.815330 0.000000 18 H 1.800772 1.816003 0.000000 19 C 6.449618 5.515754 5.941221 0.000000 20 H 7.445243 6.455596 6.787913 1.095421 0.000000 21 H 5.704820 4.685233 5.002632 1.094576 1.803488 22 H 6.519164 5.498280 6.240026 1.095032 1.815581 21 22 21 H 0.000000 22 H 1.814701 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653745 -0.662557 -0.376685 2 1 0 0.219077 0.144786 -0.984055 3 6 0 -0.024675 -1.762117 -0.028183 4 1 0 0.437099 -2.549465 0.586679 5 6 0 -1.405351 -2.034014 -0.447839 6 1 0 -1.551109 -3.037453 -0.873039 7 6 0 -2.440183 -1.197649 -0.332279 8 1 0 -3.450875 -1.471303 -0.655257 9 6 0 -2.375463 0.155344 0.270563 10 6 0 2.052722 -0.464346 0.053091 11 8 0 2.803664 -1.226448 0.618286 12 8 0 -2.770368 0.520991 1.350179 13 8 0 -1.809330 1.025431 -0.638406 14 8 0 2.443096 0.811987 -0.297784 15 6 0 3.803532 1.188935 0.045084 16 1 0 4.505338 0.567289 -0.519623 17 1 0 3.844956 2.238682 -0.263187 18 1 0 3.961860 1.070051 1.121913 19 6 0 -1.667948 2.411011 -0.221661 20 1 0 -2.565031 2.747804 0.309150 21 1 0 -0.783648 2.488507 0.418734 22 1 0 -1.532433 2.937761 -1.172063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4138421 0.5300735 0.4214866 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 410.4523835965 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000137 -0.000050 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224974659846 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006070 0.000001470 -0.000019003 2 1 0.000009416 0.000000490 0.000009259 3 6 -0.000010145 0.000011473 0.000012497 4 1 0.000007649 -0.000007170 0.000014199 5 6 0.000011476 -0.000003031 -0.000020509 6 1 -0.000008039 -0.000004952 -0.000015927 7 6 0.000003111 0.000003322 0.000012692 8 1 0.000001778 0.000004120 0.000013650 9 6 0.000000980 -0.000001196 -0.000008667 10 6 -0.000020889 -0.000038499 -0.000021518 11 8 0.000004446 0.000011439 0.000005106 12 8 0.000008773 -0.000003386 -0.000002768 13 8 -0.000018782 0.000002409 0.000014865 14 8 0.000024754 0.000025610 0.000020813 15 6 -0.000007809 -0.000037654 -0.000009468 16 1 -0.000009057 0.000012524 0.000007822 17 1 0.000002561 0.000013012 -0.000006196 18 1 -0.000000202 0.000009854 0.000001498 19 6 0.000006984 -0.000000754 -0.000013212 20 1 -0.000000399 0.000000073 0.000003037 21 1 -0.000003065 0.000003621 -0.000002362 22 1 0.000002529 -0.000002774 0.000004191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038499 RMS 0.000012345 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 0.000028149 RMS 0.000007128 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.94D-07 DEPred=-1.04D-07 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.93D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 0 0 1 0 1 ITU= 1 0 Eigenvalues --- 0.00015 0.00041 0.00154 0.00827 0.01182 Eigenvalues --- 0.01335 0.01952 0.01975 0.02077 0.02249 Eigenvalues --- 0.02738 0.02896 0.03130 0.05346 0.05569 Eigenvalues --- 0.09804 0.10291 0.10857 0.10956 0.14786 Eigenvalues --- 0.15446 0.15603 0.15892 0.16010 0.16016 Eigenvalues --- 0.16042 0.16071 0.16367 0.16712 0.19723 Eigenvalues --- 0.21819 0.22028 0.22131 0.24560 0.24876 Eigenvalues --- 0.24964 0.26069 0.27374 0.29839 0.33456 Eigenvalues --- 0.33814 0.33944 0.33945 0.34136 0.34140 Eigenvalues --- 0.34232 0.34320 0.34374 0.34412 0.34908 Eigenvalues --- 0.35183 0.37902 0.39671 0.41541 0.48960 Eigenvalues --- 0.51312 0.59383 0.63744 0.86750 1.01126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.39597607D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.64317 -1.41715 -1.13293 1.14791 -0.24099 Iteration 1 RMS(Cart)= 0.00697943 RMS(Int)= 0.00005321 Iteration 2 RMS(Cart)= 0.00005463 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07839 0.00000 0.00008 -0.00001 0.00007 2.07846 R2 2.52880 0.00001 -0.00002 0.00003 0.00002 2.52882 R3 2.79087 0.00001 -0.00019 0.00006 -0.00012 2.79075 R4 2.07973 0.00000 -0.00005 0.00000 -0.00005 2.07969 R5 2.77494 0.00001 0.00006 0.00003 0.00009 2.77503 R6 2.07778 0.00000 -0.00006 0.00000 -0.00006 2.07772 R7 2.52385 0.00000 -0.00001 0.00002 0.00001 2.52386 R8 2.07070 0.00000 -0.00008 -0.00001 -0.00008 2.07061 R9 2.80177 0.00000 0.00010 0.00001 0.00011 2.80187 R10 2.27962 0.00000 0.00001 -0.00001 0.00000 2.27962 R11 2.60740 0.00000 -0.00010 0.00000 -0.00010 2.60729 R12 2.28661 0.00001 -0.00004 -0.00002 -0.00005 2.28656 R13 2.60791 -0.00003 0.00025 -0.00003 0.00022 2.60813 R14 2.74726 0.00000 0.00009 -0.00003 0.00006 2.74732 R15 2.74527 0.00001 -0.00012 0.00002 -0.00010 2.74517 R16 2.06825 0.00001 0.00005 0.00002 0.00008 2.06833 R17 2.06898 -0.00001 0.00007 -0.00001 0.00006 2.06905 R18 2.06902 0.00000 -0.00011 -0.00002 -0.00013 2.06890 R19 2.07005 0.00000 -0.00003 0.00001 -0.00002 2.07002 R20 2.06845 0.00000 -0.00001 0.00000 0.00000 2.06845 R21 2.06931 0.00000 0.00002 0.00000 0.00002 2.06933 A1 2.14912 -0.00001 -0.00011 0.00001 -0.00010 2.14902 A2 2.02256 0.00001 -0.00012 0.00000 -0.00012 2.02245 A3 2.11148 0.00000 0.00023 -0.00001 0.00022 2.11170 A4 2.11838 0.00001 0.00013 0.00002 0.00015 2.11852 A5 2.15842 -0.00001 -0.00017 -0.00002 -0.00019 2.15823 A6 2.00612 0.00000 0.00005 0.00000 0.00005 2.00617 A7 1.98684 0.00000 0.00007 0.00002 0.00008 1.98692 A8 2.19918 0.00000 -0.00025 -0.00003 -0.00028 2.19890 A9 2.09700 0.00001 0.00018 0.00002 0.00020 2.09720 A10 2.13267 0.00000 0.00019 0.00002 0.00022 2.13289 A11 2.18075 0.00000 -0.00039 -0.00004 -0.00043 2.18032 A12 1.96927 0.00000 0.00019 0.00002 0.00022 1.96948 A13 2.24748 0.00000 -0.00004 0.00003 0.00000 2.24747 A14 1.90235 0.00000 -0.00009 -0.00004 -0.00013 1.90222 A15 2.13266 0.00000 0.00013 0.00001 0.00014 2.13280 A16 2.26434 -0.00002 0.00030 -0.00003 0.00028 2.26462 A17 1.89451 0.00001 -0.00005 0.00001 -0.00003 1.89447 A18 2.12433 0.00001 -0.00026 0.00001 -0.00024 2.12409 A19 2.03988 0.00001 0.00003 0.00002 0.00005 2.03993 A20 2.03182 0.00000 -0.00017 0.00000 -0.00017 2.03165 A21 1.90851 0.00001 0.00097 0.00026 0.00123 1.90975 A22 1.79032 0.00000 -0.00010 0.00000 -0.00011 1.79021 A23 1.91704 -0.00001 -0.00075 -0.00026 -0.00101 1.91604 A24 1.95524 0.00000 -0.00003 0.00001 -0.00002 1.95522 A25 1.93163 -0.00001 -0.00005 -0.00002 -0.00007 1.93156 A26 1.95579 0.00001 -0.00003 0.00001 -0.00002 1.95577 A27 1.93082 0.00000 0.00004 0.00003 0.00006 1.93088 A28 1.88995 -0.00001 -0.00009 -0.00009 -0.00018 1.88976 A29 1.79436 0.00001 -0.00006 0.00007 0.00000 1.79436 A30 1.93515 0.00000 0.00007 0.00001 0.00007 1.93522 A31 1.95414 0.00000 0.00008 -0.00002 0.00007 1.95420 A32 1.95384 0.00000 -0.00005 0.00001 -0.00004 1.95381 D1 -3.13427 0.00001 0.00010 -0.00005 0.00004 -3.13423 D2 0.03323 0.00001 -0.00002 0.00001 -0.00001 0.03323 D3 -0.00026 0.00000 -0.00003 0.00005 0.00002 -0.00024 D4 -3.11594 0.00000 -0.00015 0.00011 -0.00004 -3.11597 D5 -3.01692 0.00000 0.00232 0.00003 0.00234 -3.01457 D6 0.12432 0.00000 0.00188 0.00000 0.00187 0.12619 D7 0.13173 0.00000 0.00244 -0.00007 0.00237 0.13410 D8 -3.01022 0.00000 0.00200 -0.00010 0.00190 -3.00832 D9 2.27407 -0.00001 -0.00019 -0.00030 -0.00049 2.27359 D10 -0.88745 -0.00001 -0.00011 -0.00018 -0.00029 -0.88774 D11 -0.84312 -0.00001 -0.00030 -0.00024 -0.00054 -0.84366 D12 2.27854 -0.00001 -0.00022 -0.00012 -0.00034 2.27820 D13 -3.12688 0.00001 -0.00028 -0.00010 -0.00038 -3.12725 D14 -0.02159 0.00001 -0.00021 0.00003 -0.00018 -0.02177 D15 -0.00637 0.00000 -0.00020 0.00003 -0.00017 -0.00654 D16 3.09891 0.00001 -0.00013 0.00015 0.00003 3.09894 D17 -1.82740 -0.00001 0.00271 0.00011 0.00282 -1.82458 D18 1.35430 -0.00001 0.00246 0.00012 0.00258 1.35689 D19 1.28086 -0.00001 0.00278 0.00022 0.00300 1.28386 D20 -1.82063 -0.00001 0.00253 0.00024 0.00277 -1.81786 D21 3.13736 0.00000 0.00034 0.00004 0.00039 3.13775 D22 0.03272 0.00000 0.00012 0.00006 0.00017 0.03289 D23 -3.13884 0.00000 -0.00081 -0.00009 -0.00090 -3.13975 D24 0.00243 0.00000 -0.00121 -0.00012 -0.00133 0.00110 D25 -0.73259 0.00001 0.00092 0.00100 0.00192 -0.73067 D26 1.39138 0.00000 0.00096 0.00097 0.00193 1.39331 D27 -2.82171 0.00000 0.00084 0.00097 0.00181 -2.81990 D28 1.13052 -0.00002 -0.01449 -0.00431 -0.01880 1.11172 D29 -3.07479 -0.00001 -0.01414 -0.00418 -0.01832 -3.09311 D30 -0.99240 0.00000 -0.01457 -0.00429 -0.01886 -1.01126 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.032552 0.001800 NO RMS Displacement 0.006980 0.001200 NO Predicted change in Energy=-9.521774D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581410 0.667740 -0.436199 2 1 0 -0.153088 -0.168289 -1.008317 3 6 0 0.121935 1.751322 -0.087031 4 1 0 -0.334166 2.568548 0.491989 5 6 0 1.526029 1.965267 -0.460115 6 1 0 1.722889 2.952394 -0.902476 7 6 0 2.525415 1.096529 -0.286137 8 1 0 3.556498 1.326675 -0.576834 9 6 0 2.389596 -0.238259 0.344938 10 6 0 -2.001449 0.527749 -0.055634 11 8 0 -2.746572 1.328770 0.461329 12 8 0 2.728196 -0.590333 1.447940 13 8 0 1.829862 -1.110574 -0.565773 14 8 0 -2.422306 -0.743394 -0.390179 15 6 0 -3.806501 -1.065683 -0.089482 16 1 0 -4.466470 -0.422628 -0.680143 17 1 0 -3.877849 -2.115564 -0.391885 18 1 0 -3.993821 -0.932500 0.980933 19 6 0 1.623166 -2.479815 -0.123010 20 1 0 2.485041 -2.833394 0.453249 21 1 0 0.710731 -2.511277 0.480783 22 1 0 1.509084 -3.025198 -1.065696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099874 0.000000 3 C 1.338194 2.146931 0.000000 4 H 2.129727 3.126338 1.100524 0.000000 5 C 2.474963 2.769841 1.468483 2.175034 0.000000 6 H 3.278239 3.642686 2.161152 2.514626 1.099480 7 C 3.139863 3.048884 2.499023 3.309007 1.335570 8 H 4.192404 4.022702 3.495204 4.221599 2.131720 9 C 3.202793 2.881221 3.047509 3.913907 2.499877 10 C 1.476800 2.192832 2.450893 2.691577 3.830556 11 O 2.435250 3.335746 2.950861 2.712507 4.416933 12 O 4.010763 3.809609 3.825190 4.502270 3.408368 13 O 2.998903 2.239607 3.366995 4.397479 3.092616 14 O 2.319982 2.421196 3.576125 4.013416 4.788641 15 C 3.677796 3.872595 4.834059 5.059926 6.144908 16 H 4.042537 4.333318 5.111879 5.234212 6.454494 17 H 4.314540 4.248024 5.571716 5.939683 6.771981 18 H 4.026609 4.392307 5.028210 5.088171 6.398625 19 C 3.855560 3.046637 4.489711 5.449343 4.458904 20 H 4.738373 4.024759 5.186116 6.093473 4.978060 21 H 3.551990 2.907438 4.340374 5.186190 4.646444 22 H 4.290014 3.305758 5.069231 6.092122 5.027102 6 7 8 9 10 6 H 0.000000 7 C 2.113802 0.000000 8 H 2.472069 1.095721 0.000000 9 C 3.490101 1.482687 2.158783 0.000000 10 C 4.524018 4.568275 5.639211 4.475321 0.000000 11 O 4.946939 5.329774 6.387995 5.371158 1.209997 12 O 4.368754 2.427683 2.908731 1.206325 5.087276 13 O 4.078299 2.330943 2.986902 1.379721 4.198010 14 O 5.577091 5.279781 6.329781 4.893869 1.380162 15 C 6.883317 6.693803 7.757232 6.266176 2.407983 16 H 7.053253 7.165860 8.212110 6.934726 2.714693 17 H 7.570546 7.164532 8.194677 6.583923 3.258995 18 H 7.163826 6.944268 8.033544 6.452477 2.678870 19 C 5.488752 3.692005 4.293379 2.414738 4.710394 20 H 5.991178 3.999077 4.417609 2.599147 5.628929 21 H 5.726218 4.110658 4.893549 2.829072 4.108448 22 H 5.983640 4.316164 4.834221 3.245337 5.095831 11 12 13 14 15 11 O 0.000000 12 O 5.884678 0.000000 13 O 5.286689 2.265545 0.000000 14 O 2.263642 5.470811 4.271602 0.000000 15 C 2.675863 6.729925 5.656629 1.452682 0.000000 16 H 2.707102 7.504671 6.334836 2.089396 1.094514 17 H 3.724405 7.025035 5.798121 2.000365 1.094892 18 H 2.634190 6.746901 6.028208 2.094127 1.094812 19 C 5.825922 2.694275 1.453817 4.410485 5.610898 20 H 6.685316 2.465737 2.106128 5.400142 6.557657 21 H 5.167135 2.948827 2.075982 3.701339 4.777063 22 H 6.276898 3.705828 2.004646 4.595518 5.748751 16 17 18 19 20 16 H 0.000000 17 H 1.815379 0.000000 18 H 1.800706 1.815962 0.000000 19 C 6.451828 5.519614 5.929874 0.000000 20 H 7.444453 6.458785 6.772555 1.095409 0.000000 21 H 5.702072 4.687559 4.987534 1.094574 1.803523 22 H 6.529110 5.504590 6.232980 1.095041 1.815619 21 22 21 H 0.000000 22 H 1.814684 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653429 -0.663351 -0.377100 2 1 0 0.218681 0.143666 -0.984917 3 6 0 -0.025111 -1.762602 -0.027827 4 1 0 0.436476 -2.549697 0.587455 5 6 0 -1.405945 -2.034300 -0.447256 6 1 0 -1.552030 -3.037697 -0.872355 7 6 0 -2.440348 -1.197407 -0.331633 8 1 0 -3.451218 -1.470286 -0.654563 9 6 0 -2.374261 0.155564 0.271245 10 6 0 2.052436 -0.464809 0.052200 11 8 0 2.804461 -1.226996 0.615779 12 8 0 -2.766183 0.520941 1.352040 13 8 0 -1.810679 1.025706 -0.639171 14 8 0 2.441883 0.812255 -0.297494 15 6 0 3.801873 1.189827 0.046237 16 1 0 4.505332 0.556861 -0.503726 17 1 0 3.848624 2.234292 -0.278871 18 1 0 3.953030 1.088095 1.125781 19 6 0 -1.667866 2.411234 -0.222638 20 1 0 -2.562515 2.747556 0.312538 21 1 0 -0.780529 2.488678 0.413544 22 1 0 -1.536955 2.938342 -1.173497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4131363 0.5303630 0.4216407 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 410.4663574936 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 -0.000117 0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224975010032 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027570 -0.000003150 -0.000026705 2 1 0.000005393 0.000011806 0.000018722 3 6 -0.000002973 0.000010116 0.000001383 4 1 0.000003013 -0.000006608 0.000012668 5 6 -0.000001348 -0.000018998 -0.000016222 6 1 -0.000003211 -0.000000237 -0.000015041 7 6 -0.000018724 -0.000007400 0.000012929 8 1 0.000007436 0.000009095 0.000017914 9 6 0.000020290 0.000032584 0.000009572 10 6 -0.000066522 -0.000100934 -0.000038730 11 8 0.000013629 0.000042856 0.000020409 12 8 0.000009694 -0.000010308 -0.000012392 13 8 -0.000031682 -0.000019668 0.000008384 14 8 0.000062216 0.000069067 0.000024893 15 6 -0.000031934 -0.000067140 -0.000014283 16 1 -0.000007277 0.000016420 0.000005888 17 1 0.000004159 0.000023691 -0.000002513 18 1 0.000002888 0.000012747 0.000005894 19 6 0.000001788 0.000014639 -0.000030266 20 1 0.000003728 -0.000006059 0.000005324 21 1 -0.000004421 0.000001893 0.000001796 22 1 0.000006290 -0.000004412 0.000010374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100934 RMS 0.000025731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064440 RMS 0.000014502 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.50D-07 DEPred=-9.52D-08 R= 3.68D+00 Trust test= 3.68D+00 RLast= 3.33D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 0 0 1 0 ITU= 1 1 0 Eigenvalues --- 0.00010 0.00030 0.00148 0.00466 0.01268 Eigenvalues --- 0.01344 0.01951 0.01976 0.02076 0.02252 Eigenvalues --- 0.02718 0.02901 0.03126 0.05347 0.05577 Eigenvalues --- 0.09797 0.10284 0.10887 0.10959 0.14829 Eigenvalues --- 0.15415 0.15729 0.15889 0.16014 0.16032 Eigenvalues --- 0.16040 0.16067 0.16279 0.16749 0.19891 Eigenvalues --- 0.21912 0.22030 0.22315 0.24753 0.24905 Eigenvalues --- 0.24976 0.26832 0.28172 0.31159 0.33664 Eigenvalues --- 0.33858 0.33946 0.33982 0.34139 0.34141 Eigenvalues --- 0.34278 0.34323 0.34404 0.34414 0.35022 Eigenvalues --- 0.36630 0.38126 0.39702 0.45498 0.50296 Eigenvalues --- 0.51967 0.59563 0.63971 0.87482 1.01212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.14776897D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.39678 -3.03033 -0.88800 2.16682 -0.64528 Iteration 1 RMS(Cart)= 0.01538001 RMS(Int)= 0.00028037 Iteration 2 RMS(Cart)= 0.00028818 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07846 -0.00002 0.00009 -0.00004 0.00006 2.07852 R2 2.52882 -0.00001 0.00002 -0.00003 -0.00002 2.52880 R3 2.79075 0.00002 -0.00016 0.00000 -0.00016 2.79059 R4 2.07969 0.00000 -0.00008 0.00000 -0.00009 2.07960 R5 2.77503 -0.00001 0.00013 -0.00001 0.00012 2.77515 R6 2.07772 0.00001 -0.00010 0.00000 -0.00010 2.07762 R7 2.52386 -0.00001 0.00000 -0.00001 -0.00001 2.52385 R8 2.07061 0.00000 -0.00014 0.00000 -0.00014 2.07048 R9 2.80187 -0.00001 0.00016 -0.00002 0.00014 2.80202 R10 2.27962 -0.00001 0.00000 -0.00001 -0.00001 2.27962 R11 2.60729 0.00002 -0.00015 0.00003 -0.00011 2.60718 R12 2.28656 0.00003 -0.00006 0.00003 -0.00004 2.28653 R13 2.60813 -0.00006 0.00023 -0.00004 0.00019 2.60832 R14 2.74732 -0.00001 0.00007 0.00000 0.00007 2.74738 R15 2.74517 0.00003 -0.00009 0.00000 -0.00008 2.74509 R16 2.06833 0.00001 0.00017 0.00003 0.00020 2.06853 R17 2.06905 -0.00002 0.00005 -0.00001 0.00004 2.06908 R18 2.06890 0.00001 -0.00020 -0.00005 -0.00025 2.06864 R19 2.07002 0.00001 -0.00003 0.00001 -0.00001 2.07001 R20 2.06845 0.00000 0.00000 0.00001 0.00001 2.06845 R21 2.06933 -0.00001 0.00001 -0.00001 0.00000 2.06933 A1 2.14902 0.00000 -0.00019 0.00003 -0.00015 2.14886 A2 2.02245 0.00002 -0.00011 0.00002 -0.00008 2.02236 A3 2.11170 -0.00002 0.00030 -0.00006 0.00024 2.11193 A4 2.11852 0.00000 0.00028 -0.00001 0.00026 2.11879 A5 2.15823 0.00000 -0.00036 0.00000 -0.00036 2.15787 A6 2.00617 0.00000 0.00008 0.00002 0.00010 2.00627 A7 1.98692 -0.00001 0.00012 -0.00001 0.00011 1.98703 A8 2.19890 0.00001 -0.00047 0.00002 -0.00045 2.19845 A9 2.09720 0.00000 0.00036 -0.00001 0.00035 2.09755 A10 2.13289 -0.00001 0.00035 -0.00001 0.00033 2.13322 A11 2.18032 0.00002 -0.00067 0.00002 -0.00066 2.17966 A12 1.96948 -0.00001 0.00034 -0.00001 0.00033 1.96981 A13 2.24747 0.00001 0.00003 0.00005 0.00007 2.24755 A14 1.90222 0.00000 -0.00022 -0.00003 -0.00025 1.90197 A15 2.13280 -0.00001 0.00021 -0.00002 0.00019 2.13298 A16 2.26462 -0.00005 0.00032 -0.00007 0.00025 2.26487 A17 1.89447 0.00000 -0.00002 0.00000 -0.00002 1.89445 A18 2.12409 0.00004 -0.00030 0.00007 -0.00023 2.12386 A19 2.03993 0.00001 0.00009 0.00000 0.00010 2.04002 A20 2.03165 0.00002 -0.00023 -0.00001 -0.00024 2.03141 A21 1.90975 0.00000 0.00213 0.00046 0.00259 1.91233 A22 1.79021 0.00000 -0.00018 -0.00004 -0.00021 1.79000 A23 1.91604 -0.00001 -0.00179 -0.00051 -0.00230 1.91374 A24 1.95522 0.00001 0.00001 0.00004 0.00005 1.95528 A25 1.93156 -0.00001 -0.00022 0.00001 -0.00021 1.93135 A26 1.95577 0.00001 0.00007 0.00003 0.00010 1.95587 A27 1.93088 0.00000 0.00007 0.00004 0.00011 1.93100 A28 1.88976 -0.00001 -0.00029 0.00004 -0.00025 1.88952 A29 1.79436 0.00001 0.00006 -0.00003 0.00004 1.79440 A30 1.93522 0.00000 0.00010 -0.00001 0.00009 1.93531 A31 1.95420 -0.00001 0.00009 -0.00003 0.00005 1.95426 A32 1.95381 0.00000 -0.00006 0.00000 -0.00006 1.95375 D1 -3.13423 0.00001 0.00018 0.00025 0.00043 -3.13379 D2 0.03323 0.00000 0.00019 0.00004 0.00023 0.03346 D3 -0.00024 0.00000 0.00021 -0.00007 0.00015 -0.00010 D4 -3.11597 0.00000 0.00023 -0.00028 -0.00006 -3.11603 D5 -3.01457 -0.00001 0.00304 0.00007 0.00311 -3.01146 D6 0.12619 0.00000 0.00227 -0.00009 0.00217 0.12837 D7 0.13410 -0.00001 0.00301 0.00037 0.00338 0.13748 D8 -3.00832 0.00000 0.00224 0.00021 0.00244 -3.00588 D9 2.27359 -0.00001 -0.00193 0.00018 -0.00175 2.27184 D10 -0.88774 -0.00001 -0.00161 0.00004 -0.00156 -0.88931 D11 -0.84366 -0.00001 -0.00192 -0.00003 -0.00195 -0.84560 D12 2.27820 -0.00001 -0.00160 -0.00016 -0.00176 2.27644 D13 -3.12725 0.00001 -0.00041 0.00015 -0.00025 -3.12751 D14 -0.02177 0.00001 0.00000 0.00004 0.00004 -0.02173 D15 -0.00654 0.00001 -0.00007 0.00002 -0.00006 -0.00660 D16 3.09894 0.00001 0.00033 -0.00010 0.00024 3.09917 D17 -1.82458 -0.00001 0.00337 0.00001 0.00338 -1.82119 D18 1.35689 -0.00001 0.00306 0.00000 0.00306 1.35995 D19 1.28386 -0.00001 0.00375 -0.00009 0.00365 1.28752 D20 -1.81786 -0.00001 0.00343 -0.00010 0.00333 -1.81453 D21 3.13775 0.00000 0.00053 0.00003 0.00056 3.13831 D22 0.03289 0.00000 0.00024 0.00002 0.00026 0.03315 D23 -3.13975 0.00000 -0.00143 -0.00064 -0.00207 3.14137 D24 0.00110 0.00000 -0.00213 -0.00079 -0.00292 -0.00182 D25 -0.73067 0.00001 0.00279 -0.00002 0.00278 -0.72790 D26 1.39331 0.00000 0.00278 0.00002 0.00280 1.39611 D27 -2.81990 0.00001 0.00262 0.00002 0.00264 -2.81727 D28 1.11172 -0.00002 -0.03291 -0.00811 -0.04102 1.07070 D29 -3.09311 -0.00001 -0.03203 -0.00787 -0.03990 -3.13301 D30 -1.01126 0.00000 -0.03286 -0.00809 -0.04095 -1.05221 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.074123 0.001800 NO RMS Displacement 0.015392 0.001200 NO Predicted change in Energy=-1.849678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581306 0.668419 -0.439175 2 1 0 -0.152786 -0.167813 -1.010903 3 6 0 0.122133 1.751945 -0.090057 4 1 0 -0.333633 2.569365 0.488869 5 6 0 1.526397 1.965155 -0.463168 6 1 0 1.723501 2.951339 -0.907388 7 6 0 2.525295 1.096277 -0.287141 8 1 0 3.556611 1.324967 -0.577887 9 6 0 2.387606 -0.237201 0.346470 10 6 0 -2.001354 0.528381 -0.058987 11 8 0 -2.747731 1.330205 0.454864 12 8 0 2.722146 -0.586723 1.451516 13 8 0 1.831280 -1.111405 -0.564427 14 8 0 -2.421177 -0.743960 -0.390688 15 6 0 -3.804560 -1.067043 -0.087338 16 1 0 -4.467993 -0.398820 -0.645482 17 1 0 -3.886640 -2.104775 -0.426761 18 1 0 -3.977230 -0.971724 0.989426 19 6 0 1.622533 -2.479680 -0.119530 20 1 0 2.480778 -2.831358 0.463258 21 1 0 0.706141 -2.509926 0.478310 22 1 0 1.514801 -3.027540 -1.061529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099903 0.000000 3 C 1.338184 2.146860 0.000000 4 H 2.129836 3.126366 1.100478 0.000000 5 C 2.474775 2.769336 1.468546 2.175121 0.000000 6 H 3.277664 3.641467 2.161240 2.515400 1.099427 7 C 3.139610 3.048586 2.498786 3.308421 1.335565 8 H 4.191975 4.021881 3.495129 4.221432 2.131847 9 C 3.201847 2.881123 3.046247 3.911806 2.499513 10 C 1.476715 2.192723 2.450973 2.692035 3.830497 11 O 2.435295 3.335607 2.951427 2.713769 4.417478 12 O 4.007853 3.808442 3.821764 4.497262 3.407039 13 O 3.000672 2.241925 3.368232 4.398221 3.093288 14 O 2.319976 2.421200 3.576079 4.013674 4.788308 15 C 3.677633 3.872601 4.833799 5.059922 6.144475 16 H 4.035826 4.336808 5.099366 5.214384 6.446264 17 H 4.314625 4.246729 5.572962 5.942206 6.772490 18 H 4.032775 4.390212 5.038693 5.105455 6.405092 19 C 3.856113 3.048119 4.489846 5.448815 4.459135 20 H 4.737002 4.025330 5.184209 6.090105 4.977514 21 H 3.549813 2.905340 4.339083 5.184634 4.646025 22 H 4.294311 3.310808 5.072155 6.094734 5.028437 6 7 8 9 10 6 H 0.000000 7 C 2.113962 0.000000 8 H 2.472640 1.095648 0.000000 9 C 3.489983 1.482763 2.159023 0.000000 10 C 4.523832 4.567834 5.638686 4.473642 0.000000 11 O 4.947294 5.330112 6.388375 5.370307 1.209977 12 O 4.368020 2.427791 2.910218 1.206321 5.082964 13 O 4.078618 2.330752 2.985441 1.379661 4.199220 14 O 5.576788 5.278710 6.328463 4.891277 1.380263 15 C 6.883265 6.692305 7.755591 6.262567 2.407849 16 H 7.044626 7.160293 8.207940 6.928875 2.699627 17 H 7.567626 7.167924 8.196826 6.591803 3.259305 18 H 7.175421 6.941836 8.030568 6.439259 2.693246 19 C 5.488795 3.691956 4.292562 2.414788 4.710058 20 H 5.990970 3.998924 4.417741 2.598455 5.625841 21 H 5.725433 4.110953 4.893581 2.830191 4.104938 22 H 5.984506 4.315859 4.831896 3.245033 5.100295 11 12 13 14 15 11 O 0.000000 12 O 5.881112 0.000000 13 O 5.288455 2.265603 0.000000 14 O 2.263572 5.465547 4.271837 0.000000 15 C 2.675383 6.722847 5.656171 1.452637 0.000000 16 H 2.675741 7.492049 6.339967 2.091291 1.094618 17 H 3.724710 7.036224 5.805199 2.000175 1.094912 18 H 2.663889 6.726321 6.014380 2.092342 1.094679 19 C 5.826179 2.694554 1.453851 4.408836 5.608023 20 H 6.682514 2.464406 2.106234 5.395889 6.551446 21 H 5.164919 2.951290 2.075836 3.695119 4.769517 22 H 6.281606 3.705491 2.004705 4.599640 5.752235 16 17 18 19 20 16 H 0.000000 17 H 1.815515 0.000000 18 H 1.800553 1.815929 0.000000 19 C 6.457639 5.530454 5.904326 0.000000 20 H 7.445265 6.470245 6.740992 1.095402 0.000000 21 H 5.700117 4.698610 4.955933 1.094578 1.803575 22 H 6.548060 5.516338 6.212504 1.095043 1.815647 21 22 21 H 0.000000 22 H 1.814651 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653074 -0.664573 -0.378105 2 1 0 0.218513 0.141626 -0.987192 3 6 0 -0.025928 -1.762988 -0.027139 4 1 0 0.434928 -2.549260 0.589660 5 6 0 -1.406850 -2.034436 -0.446662 6 1 0 -1.553186 -3.037692 -0.871871 7 6 0 -2.440717 -1.196907 -0.330915 8 1 0 -3.451799 -1.468718 -0.653834 9 6 0 -2.372765 0.155972 0.272150 10 6 0 2.051976 -0.465501 0.050999 11 8 0 2.805019 -1.227650 0.613226 12 8 0 -2.760967 0.521053 1.354381 13 8 0 -1.812105 1.026090 -0.640000 14 8 0 2.440647 0.812070 -0.298110 15 6 0 3.799643 1.190816 0.048059 16 1 0 4.506255 0.532484 -0.467196 17 1 0 3.859286 2.221988 -0.315205 18 1 0 3.934198 1.128504 1.132648 19 6 0 -1.667163 2.411508 -0.223716 20 1 0 -2.558508 2.747388 0.317202 21 1 0 -0.775836 2.488705 0.406901 22 1 0 -1.542222 2.939117 -1.175104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4123030 0.5307468 0.4218728 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 410.4884363302 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000295 -0.000115 0.000055 Ang= 0.04 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) = -0.224975661931 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061841 -0.000024683 -0.000026947 2 1 -0.000001260 0.000021554 0.000020873 3 6 0.000019725 0.000015668 -0.000011860 4 1 -0.000006922 0.000002556 0.000005279 5 6 -0.000018495 -0.000025854 -0.000004434 6 1 0.000006285 0.000009132 -0.000013128 7 6 -0.000043710 -0.000026841 0.000020138 8 1 0.000018428 0.000014560 0.000018721 9 6 0.000043430 0.000067454 0.000020030 10 6 -0.000117289 -0.000146989 -0.000053112 11 8 0.000026183 0.000065864 0.000033727 12 8 0.000012195 -0.000017616 -0.000021438 13 8 -0.000047540 -0.000049826 0.000004526 14 8 0.000089512 0.000115935 0.000034254 15 6 -0.000055366 -0.000091034 -0.000024547 16 1 -0.000003701 0.000017401 -0.000001722 17 1 -0.000003818 0.000026118 0.000005005 18 1 0.000009858 0.000007900 0.000012816 19 6 -0.000003556 0.000033995 -0.000044314 20 1 0.000007095 -0.000010255 0.000007180 21 1 -0.000003221 0.000001575 0.000005025 22 1 0.000010327 -0.000006615 0.000013927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146989 RMS 0.000040586 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 0.000087652 RMS 0.000024091 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -6.52D-07 DEPred=-1.85D-07 R= 3.52D+00 Trust test= 3.52D+00 RLast= 7.14D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 0 0 1 ITU= 0 1 1 0 Eigenvalues --- 0.00007 0.00027 0.00144 0.00327 0.01329 Eigenvalues --- 0.01423 0.01948 0.01977 0.02076 0.02262 Eigenvalues --- 0.02728 0.02907 0.03130 0.05355 0.05563 Eigenvalues --- 0.09459 0.10281 0.10896 0.10951 0.14704 Eigenvalues --- 0.15394 0.15755 0.15918 0.16014 0.16035 Eigenvalues --- 0.16047 0.16067 0.16235 0.16774 0.19635 Eigenvalues --- 0.21926 0.22037 0.22377 0.24772 0.24928 Eigenvalues --- 0.24967 0.26756 0.28154 0.32022 0.33767 Eigenvalues --- 0.33876 0.33944 0.34040 0.34138 0.34146 Eigenvalues --- 0.34286 0.34325 0.34408 0.34450 0.35027 Eigenvalues --- 0.37250 0.38731 0.39717 0.46853 0.51415 Eigenvalues --- 0.53839 0.59593 0.63882 0.88038 1.01270 Eigenvalue 1 is 6.56D-05 Eigenvector: D28 D30 D29 D25 D26 1 0.57359 0.57289 0.55785 0.06803 0.06696 D27 D19 D17 D20 D18 1 0.06660 -0.05192 -0.04857 -0.04801 -0.04465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.04913356D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.41288 -1.85940 -0.26825 0.83548 -0.12070 Iteration 1 RMS(Cart)= 0.01991613 RMS(Int)= 0.00048131 Iteration 2 RMS(Cart)= 0.00049554 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07852 -0.00003 0.00001 -0.00001 0.00000 2.07851 R2 2.52880 0.00000 -0.00002 0.00002 0.00000 2.52881 R3 2.79059 0.00005 -0.00009 0.00003 -0.00006 2.79053 R4 2.07960 0.00001 -0.00008 0.00001 -0.00007 2.07953 R5 2.77515 -0.00002 0.00012 -0.00001 0.00011 2.77526 R6 2.07762 0.00001 -0.00009 0.00001 -0.00008 2.07754 R7 2.52385 -0.00001 -0.00001 0.00000 -0.00002 2.52384 R8 2.07048 0.00002 -0.00012 0.00001 -0.00011 2.07037 R9 2.80202 -0.00003 0.00011 -0.00001 0.00010 2.80212 R10 2.27962 -0.00001 -0.00001 0.00000 -0.00001 2.27960 R11 2.60718 0.00004 -0.00007 0.00002 -0.00005 2.60713 R12 2.28653 0.00004 0.00000 0.00000 0.00000 2.28652 R13 2.60832 -0.00009 0.00005 -0.00002 0.00003 2.60835 R14 2.74738 -0.00002 0.00003 -0.00002 0.00001 2.74739 R15 2.74509 0.00006 -0.00002 0.00005 0.00002 2.74511 R16 2.06853 0.00001 0.00023 0.00006 0.00029 2.06881 R17 2.06908 -0.00003 -0.00002 0.00002 0.00000 2.06908 R18 2.06864 0.00001 -0.00025 -0.00004 -0.00028 2.06836 R19 2.07001 0.00001 0.00000 0.00003 0.00002 2.07003 R20 2.06845 0.00001 0.00001 0.00000 0.00001 2.06846 R21 2.06933 -0.00001 -0.00001 0.00000 -0.00001 2.06932 A1 2.14886 0.00001 -0.00015 0.00003 -0.00013 2.14874 A2 2.02236 0.00003 0.00001 0.00001 0.00001 2.02237 A3 2.11193 -0.00004 0.00014 -0.00003 0.00011 2.11205 A4 2.11879 -0.00001 0.00027 -0.00001 0.00026 2.11904 A5 2.15787 0.00002 -0.00036 0.00002 -0.00034 2.15753 A6 2.00627 0.00000 0.00009 -0.00001 0.00008 2.00635 A7 1.98703 -0.00001 0.00007 0.00001 0.00008 1.98711 A8 2.19845 0.00003 -0.00041 0.00001 -0.00040 2.19805 A9 2.09755 -0.00002 0.00034 -0.00002 0.00032 2.09787 A10 2.13322 -0.00003 0.00029 -0.00002 0.00027 2.13349 A11 2.17966 0.00005 -0.00055 0.00003 -0.00052 2.17914 A12 1.96981 -0.00002 0.00027 -0.00001 0.00026 1.97008 A13 2.24755 0.00002 0.00011 0.00001 0.00013 2.24767 A14 1.90197 0.00000 -0.00024 -0.00001 -0.00025 1.90172 A15 2.13298 -0.00002 0.00014 0.00000 0.00013 2.13312 A16 2.26487 -0.00007 0.00008 -0.00004 0.00003 2.26490 A17 1.89445 0.00000 0.00003 -0.00001 0.00002 1.89447 A18 2.12386 0.00007 -0.00010 0.00005 -0.00006 2.12380 A19 2.04002 0.00001 0.00008 0.00007 0.00015 2.04018 A20 2.03141 0.00005 -0.00020 0.00014 -0.00006 2.03135 A21 1.91233 -0.00001 0.00265 0.00048 0.00313 1.91547 A22 1.79000 0.00002 -0.00022 0.00014 -0.00007 1.78992 A23 1.91374 -0.00002 -0.00246 -0.00059 -0.00305 1.91069 A24 1.95528 0.00000 0.00011 -0.00002 0.00009 1.95537 A25 1.93135 0.00000 -0.00028 0.00004 -0.00024 1.93112 A26 1.95587 0.00001 0.00021 -0.00006 0.00015 1.95602 A27 1.93100 0.00001 0.00009 0.00013 0.00022 1.93122 A28 1.88952 0.00000 -0.00018 -0.00023 -0.00041 1.88911 A29 1.79440 0.00002 0.00005 0.00013 0.00018 1.79458 A30 1.93531 -0.00001 0.00006 0.00001 0.00007 1.93538 A31 1.95426 -0.00001 0.00002 -0.00005 -0.00002 1.95423 A32 1.95375 0.00000 -0.00005 0.00001 -0.00004 1.95370 D1 -3.13379 0.00000 0.00072 -0.00034 0.00038 -3.13341 D2 0.03346 0.00000 0.00045 -0.00011 0.00034 0.03379 D3 -0.00010 0.00000 0.00026 0.00000 0.00026 0.00017 D4 -3.11603 0.00000 0.00000 0.00022 0.00022 -3.11581 D5 -3.01146 -0.00001 0.00202 0.00007 0.00210 -3.00937 D6 0.12837 0.00000 0.00109 -0.00010 0.00100 0.12936 D7 0.13748 -0.00001 0.00244 -0.00024 0.00221 0.13969 D8 -3.00588 0.00000 0.00151 -0.00041 0.00111 -3.00477 D9 2.27184 0.00000 -0.00263 -0.00001 -0.00264 2.26919 D10 -0.88931 0.00000 -0.00251 0.00009 -0.00242 -0.89173 D11 -0.84560 0.00000 -0.00289 0.00020 -0.00269 -0.84829 D12 2.27644 0.00000 -0.00277 0.00030 -0.00247 2.27397 D13 -3.12751 0.00001 0.00004 -0.00011 -0.00007 -3.12758 D14 -0.02173 0.00001 0.00035 -0.00002 0.00033 -0.02140 D15 -0.00660 0.00000 0.00016 -0.00001 0.00016 -0.00644 D16 3.09917 0.00001 0.00047 0.00009 0.00056 3.09973 D17 -1.82119 -0.00002 0.00180 -0.00022 0.00158 -1.81961 D18 1.35995 -0.00002 0.00157 -0.00017 0.00141 1.36135 D19 1.28752 -0.00002 0.00209 -0.00013 0.00196 1.28947 D20 -1.81453 -0.00002 0.00186 -0.00008 0.00178 -1.81275 D21 3.13831 -0.00001 0.00043 -0.00003 0.00040 3.13871 D22 0.03315 0.00000 0.00022 0.00002 0.00024 0.03339 D23 3.14137 0.00000 -0.00219 -0.00038 -0.00257 3.13880 D24 -0.00182 0.00000 -0.00303 -0.00054 -0.00356 -0.00538 D25 -0.72790 0.00001 0.00213 0.00305 0.00518 -0.72271 D26 1.39611 0.00000 0.00214 0.00300 0.00514 1.40126 D27 -2.81727 0.00001 0.00203 0.00298 0.00500 -2.81226 D28 1.07070 -0.00002 -0.04295 -0.00899 -0.05194 1.01877 D29 -3.13301 -0.00001 -0.04173 -0.00872 -0.05045 3.09973 D30 -1.05221 0.00000 -0.04272 -0.00898 -0.05170 -1.10391 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.096973 0.001800 NO RMS Displacement 0.019945 0.001200 NO Predicted change in Energy=-2.518526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581266 0.668503 -0.442548 2 1 0 -0.152685 -0.167935 -1.013930 3 6 0 0.122299 1.752047 -0.093737 4 1 0 -0.333048 2.569698 0.485121 5 6 0 1.526577 1.964671 -0.467367 6 1 0 1.723468 2.949611 -0.914333 7 6 0 2.525355 1.096180 -0.288830 8 1 0 3.556767 1.323696 -0.579937 9 6 0 2.386585 -0.235672 0.348084 10 6 0 -2.001312 0.528605 -0.062429 11 8 0 -2.748296 1.331221 0.449296 12 8 0 2.718872 -0.582322 1.454705 13 8 0 1.832047 -1.112069 -0.561753 14 8 0 -2.420778 -0.744294 -0.392504 15 6 0 -3.803236 -1.068319 -0.085896 16 1 0 -4.469968 -0.368648 -0.600141 17 1 0 -3.900197 -2.087931 -0.472966 18 1 0 -3.957152 -1.023040 0.996811 19 6 0 1.621880 -2.479194 -0.113981 20 1 0 2.476306 -2.828123 0.476053 21 1 0 0.701259 -2.508270 0.477393 22 1 0 1.521335 -3.030328 -1.054859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099903 0.000000 3 C 1.338186 2.146788 0.000000 4 H 2.129959 3.126390 1.100441 0.000000 5 C 2.474605 2.768874 1.468606 2.175200 0.000000 6 H 3.276864 3.639912 2.161314 2.516360 1.099386 7 C 3.139686 3.048878 2.498579 3.307676 1.335556 8 H 4.191834 4.021610 3.495059 4.221081 2.131946 9 C 3.201682 2.882284 3.045197 3.909640 2.499217 10 C 1.476682 2.192702 2.451023 2.692392 3.830438 11 O 2.435282 3.335519 2.951660 2.714503 4.417699 12 O 4.006874 3.809424 3.819573 4.493277 3.406333 13 O 3.001454 2.243885 3.368299 4.397612 3.093308 14 O 2.319979 2.421282 3.576063 4.013899 4.788080 15 C 3.677613 3.872784 4.833669 5.059983 6.144221 16 H 4.027719 4.341709 5.083573 5.189005 6.435881 17 H 4.314412 4.245335 5.574022 5.944408 6.772997 18 H 4.040999 4.387282 5.052952 5.128715 6.414165 19 C 3.856139 3.049740 4.489160 5.447199 4.458913 20 H 4.734867 4.025946 5.181116 6.085147 4.976234 21 H 3.547259 2.903521 4.337244 5.182240 4.645528 22 H 4.298512 3.316220 5.074659 6.096766 5.029432 6 7 8 9 10 6 H 0.000000 7 C 2.114115 0.000000 8 H 2.473136 1.095590 0.000000 9 C 3.489907 1.482817 2.159207 0.000000 10 C 4.523383 4.567724 5.638459 4.472838 0.000000 11 O 4.947256 5.330240 6.388520 5.369580 1.209975 12 O 4.367805 2.427906 2.911140 1.206313 5.080944 13 O 4.078400 2.330563 2.984617 1.379632 4.199498 14 O 5.576022 5.278477 6.327935 4.890594 1.380281 15 C 6.882916 6.691584 7.754705 6.260633 2.407831 16 H 7.033364 7.153823 8.203226 6.923087 2.681131 17 H 7.562886 7.173575 8.201033 6.605196 3.258921 18 H 7.190540 6.940234 8.028217 6.425246 2.711992 19 C 5.488425 3.691902 4.292187 2.414885 4.709250 20 H 5.990170 3.998450 4.418157 2.597157 5.621979 21 H 5.724533 4.111750 4.894470 2.832269 4.100964 22 H 5.985003 4.315428 4.829705 3.244534 5.104896 11 12 13 14 15 11 O 0.000000 12 O 5.878980 0.000000 13 O 5.288802 2.265655 0.000000 14 O 2.263549 5.463920 4.272052 0.000000 15 C 2.675279 6.719191 5.655508 1.452649 0.000000 16 H 2.637239 7.479804 6.345829 2.093658 1.094769 17 H 3.723982 7.056546 5.815395 2.000128 1.094912 18 H 2.702526 6.706205 5.995988 2.090057 1.094529 19 C 5.825374 2.694864 1.453857 4.408009 5.605644 20 H 6.678122 2.461751 2.106407 5.392417 6.545635 21 H 5.161580 2.955534 2.075545 3.689912 4.762481 22 H 6.286122 3.704691 2.004847 4.604880 5.756685 16 17 18 19 20 16 H 0.000000 17 H 1.815694 0.000000 18 H 1.800407 1.815896 0.000000 19 C 6.465398 5.547548 5.871954 0.000000 20 H 7.447008 6.489091 6.702155 1.095415 0.000000 21 H 5.699180 4.717336 4.916959 1.094583 1.803635 22 H 6.571684 5.533509 6.184850 1.095038 1.815639 21 22 21 H 0.000000 22 H 1.814625 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652912 -0.665453 -0.379061 2 1 0 0.218917 0.139739 -0.989880 3 6 0 -0.026806 -1.762861 -0.026327 4 1 0 0.432999 -2.548152 0.592437 5 6 0 -1.407595 -2.034184 -0.446575 6 1 0 -1.553771 -3.037168 -0.872377 7 6 0 -2.441189 -1.196336 -0.330795 8 1 0 -3.452303 -1.467350 -0.654088 9 6 0 -2.372092 0.156378 0.272641 10 6 0 2.051643 -0.466063 0.050341 11 8 0 2.804797 -1.228041 0.612646 12 8 0 -2.758505 0.521291 1.355561 13 8 0 -1.812486 1.026391 -0.640213 14 8 0 2.440542 0.811166 -0.299827 15 6 0 3.798391 1.191200 0.049471 16 1 0 4.507715 0.501344 -0.419015 17 1 0 3.875938 2.202644 -0.362596 18 1 0 3.911649 1.180787 1.138075 19 6 0 -1.665938 2.411672 -0.224012 20 1 0 -2.553850 2.746676 0.323089 21 1 0 -0.770436 2.488770 0.400684 22 1 0 -1.547584 2.940138 -1.175760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4119509 0.5309432 0.4220248 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 410.5030058549 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000396 -0.000015 0.000108 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224976422382 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076827 -0.000019817 -0.000022259 2 1 -0.000005243 0.000021179 0.000022999 3 6 0.000032418 0.000010763 -0.000037144 4 1 -0.000015205 0.000008434 -0.000000344 5 6 -0.000034142 -0.000034718 0.000007781 6 1 0.000014769 0.000018142 -0.000003142 7 6 -0.000064841 -0.000043642 0.000021800 8 1 0.000027696 0.000018461 0.000019771 9 6 0.000056303 0.000086345 0.000013258 10 6 -0.000123150 -0.000153840 -0.000053934 11 8 0.000028772 0.000075790 0.000041184 12 8 0.000015788 -0.000020649 -0.000021076 13 8 -0.000052568 -0.000062249 0.000000646 14 8 0.000080032 0.000132848 0.000044006 15 6 -0.000053504 -0.000092271 -0.000036115 16 1 0.000000702 0.000014993 -0.000014802 17 1 -0.000015842 0.000022281 0.000013564 18 1 0.000019733 -0.000004292 0.000019204 19 6 -0.000006782 0.000040774 -0.000043940 20 1 0.000008613 -0.000013392 0.000008111 21 1 -0.000002228 -0.000000073 0.000006274 22 1 0.000011850 -0.000005068 0.000014155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153840 RMS 0.000045307 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 0.000087817 RMS 0.000029787 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -7.60D-07 DEPred=-2.52D-07 R= 3.02D+00 Trust test= 3.02D+00 RLast= 8.99D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 0 0 ITU= 1 0 1 1 0 Eigenvalues --- 0.00005 0.00024 0.00138 0.00253 0.01334 Eigenvalues --- 0.01520 0.01942 0.01979 0.02076 0.02270 Eigenvalues --- 0.02754 0.02913 0.03135 0.05363 0.05496 Eigenvalues --- 0.09050 0.10278 0.10886 0.10939 0.14697 Eigenvalues --- 0.15385 0.15748 0.15948 0.16015 0.16035 Eigenvalues --- 0.16060 0.16096 0.16207 0.16788 0.19405 Eigenvalues --- 0.21931 0.22044 0.22374 0.24770 0.24937 Eigenvalues --- 0.24972 0.26653 0.28002 0.32581 0.33799 Eigenvalues --- 0.33873 0.33942 0.34065 0.34136 0.34150 Eigenvalues --- 0.34288 0.34324 0.34408 0.34516 0.35036 Eigenvalues --- 0.37426 0.39037 0.39735 0.44475 0.50474 Eigenvalues --- 0.51709 0.59705 0.63896 0.88277 1.01211 Eigenvalue 1 is 5.08D-05 Eigenvector: D28 D30 D29 D24 A21 1 0.57999 0.57856 0.56362 0.03903 -0.03466 A23 D19 D7 D23 D20 1 0.03436 -0.02989 -0.02891 0.02877 -0.02766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.25035726D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.36420 -3.68059 -0.34909 2.56723 -0.90176 Iteration 1 RMS(Cart)= 0.02158274 RMS(Int)= 0.00056190 Iteration 2 RMS(Cart)= 0.00057914 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07851 -0.00003 -0.00015 0.00004 -0.00011 2.07841 R2 2.52881 -0.00001 -0.00001 0.00000 -0.00001 2.52880 R3 2.79053 0.00006 0.00016 0.00000 0.00016 2.79069 R4 2.07953 0.00001 0.00000 0.00001 0.00001 2.07954 R5 2.77526 -0.00003 -0.00003 0.00005 0.00002 2.77529 R6 2.07754 0.00002 0.00002 0.00001 0.00003 2.07757 R7 2.52384 0.00000 -0.00004 0.00005 0.00001 2.52384 R8 2.07037 0.00002 0.00001 0.00002 0.00004 2.07040 R9 2.80212 -0.00004 -0.00006 -0.00001 -0.00007 2.80205 R10 2.27960 -0.00001 -0.00002 0.00002 0.00000 2.27960 R11 2.60713 0.00005 0.00014 -0.00006 0.00008 2.60721 R12 2.28652 0.00005 0.00008 -0.00002 0.00007 2.28659 R13 2.60835 -0.00008 -0.00036 0.00003 -0.00033 2.60802 R14 2.74739 -0.00003 -0.00010 0.00000 -0.00010 2.74729 R15 2.74511 0.00006 0.00025 -0.00010 0.00015 2.74526 R16 2.06881 0.00002 0.00031 0.00007 0.00038 2.06919 R17 2.06908 -0.00002 -0.00009 0.00001 -0.00008 2.06901 R18 2.06836 0.00002 -0.00019 -0.00001 -0.00020 2.06816 R19 2.07003 0.00002 0.00010 0.00003 0.00014 2.07017 R20 2.06846 0.00001 0.00002 0.00000 0.00002 2.06848 R21 2.06932 -0.00001 -0.00004 -0.00001 -0.00005 2.06927 A1 2.14874 0.00002 0.00005 -0.00003 0.00002 2.14876 A2 2.02237 0.00003 0.00023 -0.00004 0.00019 2.02256 A3 2.11205 -0.00005 -0.00027 0.00006 -0.00021 2.11184 A4 2.11904 -0.00003 0.00007 -0.00002 0.00005 2.11910 A5 2.15753 0.00003 -0.00009 0.00006 -0.00003 2.15750 A6 2.00635 -0.00001 0.00002 -0.00003 -0.00002 2.00634 A7 1.98711 -0.00001 -0.00002 -0.00006 -0.00008 1.98703 A8 2.19805 0.00005 -0.00003 0.00010 0.00007 2.19811 A9 2.09787 -0.00004 0.00005 -0.00004 0.00001 2.09788 A10 2.13349 -0.00004 -0.00005 -0.00005 -0.00010 2.13339 A11 2.17914 0.00008 0.00009 0.00014 0.00023 2.17937 A12 1.97008 -0.00004 -0.00003 -0.00009 -0.00013 1.96995 A13 2.24767 0.00001 0.00020 -0.00010 0.00010 2.24778 A14 1.90172 0.00002 -0.00014 0.00007 -0.00007 1.90165 A15 2.13312 -0.00003 -0.00007 0.00002 -0.00005 2.13307 A16 2.26490 -0.00008 -0.00049 0.00009 -0.00040 2.26450 A17 1.89447 -0.00001 0.00008 -0.00010 -0.00003 1.89444 A18 2.12380 0.00009 0.00041 0.00002 0.00043 2.12423 A19 2.04018 0.00000 0.00020 0.00007 0.00027 2.04045 A20 2.03135 0.00009 0.00036 0.00024 0.00061 2.03196 A21 1.91547 -0.00002 0.00258 0.00032 0.00290 1.91837 A22 1.78992 0.00004 0.00023 0.00030 0.00054 1.79046 A23 1.91069 -0.00003 -0.00298 -0.00059 -0.00357 1.90712 A24 1.95537 0.00000 0.00013 -0.00010 0.00003 1.95540 A25 1.93112 0.00002 -0.00013 0.00021 0.00008 1.93119 A26 1.95602 0.00000 0.00017 -0.00015 0.00002 1.95604 A27 1.93122 0.00001 0.00034 0.00023 0.00056 1.93179 A28 1.88911 0.00000 -0.00047 -0.00037 -0.00083 1.88827 A29 1.79458 0.00001 0.00037 0.00010 0.00047 1.79504 A30 1.93538 -0.00001 -0.00003 0.00007 0.00004 1.93542 A31 1.95423 -0.00002 -0.00021 -0.00003 -0.00023 1.95400 A32 1.95370 0.00000 0.00002 -0.00001 0.00001 1.95371 D1 -3.13341 0.00000 0.00006 0.00061 0.00067 -3.13275 D2 0.03379 0.00000 0.00032 0.00009 0.00040 0.03420 D3 0.00017 0.00000 0.00029 -0.00017 0.00012 0.00028 D4 -3.11581 0.00000 0.00054 -0.00069 -0.00015 -3.11596 D5 -3.00937 -0.00002 -0.00113 0.00024 -0.00089 -3.01025 D6 0.12936 0.00000 -0.00196 0.00018 -0.00178 0.12758 D7 0.13969 -0.00001 -0.00134 0.00096 -0.00038 0.13931 D8 -3.00477 0.00000 -0.00217 0.00090 -0.00127 -3.00604 D9 2.26919 0.00001 -0.00247 0.00033 -0.00214 2.26705 D10 -0.89173 0.00001 -0.00244 0.00009 -0.00234 -0.89407 D11 -0.84829 0.00001 -0.00223 -0.00016 -0.00239 -0.85068 D12 2.27397 0.00001 -0.00220 -0.00039 -0.00259 2.27138 D13 -3.12758 0.00001 0.00043 0.00032 0.00076 -3.12682 D14 -0.02140 0.00000 0.00070 0.00009 0.00078 -0.02062 D15 -0.00644 0.00000 0.00047 0.00008 0.00055 -0.00590 D16 3.09973 0.00000 0.00073 -0.00016 0.00058 3.10031 D17 -1.81961 -0.00002 -0.00285 -0.00089 -0.00374 -1.82335 D18 1.36135 -0.00002 -0.00263 -0.00085 -0.00348 1.35787 D19 1.28947 -0.00003 -0.00261 -0.00110 -0.00372 1.28575 D20 -1.81275 -0.00002 -0.00239 -0.00107 -0.00345 -1.81620 D21 3.13871 -0.00001 -0.00016 0.00014 -0.00002 3.13869 D22 0.03339 0.00000 0.00004 0.00018 0.00022 0.03361 D23 3.13880 0.00000 -0.00233 -0.00026 -0.00259 3.13621 D24 -0.00538 0.00001 -0.00308 -0.00031 -0.00339 -0.00877 D25 -0.72271 0.00000 0.00677 0.00496 0.01173 -0.71098 D26 1.40126 0.00000 0.00664 0.00495 0.01160 1.41285 D27 -2.81226 0.00001 0.00664 0.00483 0.01147 -2.80079 D28 1.01877 -0.00001 -0.04675 -0.00737 -0.05413 0.96464 D29 3.09973 0.00000 -0.04530 -0.00718 -0.05247 3.04725 D30 -1.10391 0.00000 -0.04632 -0.00745 -0.05378 -1.15769 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.105325 0.001800 NO RMS Displacement 0.021622 0.001200 NO Predicted change in Energy=-6.055749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581374 0.667711 -0.445904 2 1 0 -0.152869 -0.169306 -1.016381 3 6 0 0.122287 1.751495 -0.098049 4 1 0 -0.332811 2.569520 0.480484 5 6 0 1.526513 1.963751 -0.472126 6 1 0 1.722891 2.947556 -0.921845 7 6 0 2.525792 1.096394 -0.290876 8 1 0 3.557208 1.324025 -0.581954 9 6 0 2.387895 -0.234039 0.349097 10 6 0 -2.001374 0.528333 -0.065094 11 8 0 -2.747580 1.331697 0.446674 12 8 0 2.723028 -0.578808 1.455444 13 8 0 1.830460 -1.111920 -0.557596 14 8 0 -2.421558 -0.744046 -0.395530 15 6 0 -3.803037 -1.069490 -0.085645 16 1 0 -4.471928 -0.338053 -0.550983 17 1 0 -3.917032 -2.066807 -0.522806 18 1 0 -3.937021 -1.078775 1.000506 19 6 0 1.620498 -2.478080 -0.106959 20 1 0 2.470668 -2.823045 0.491622 21 1 0 0.694918 -2.506944 0.476653 22 1 0 1.529236 -3.033082 -1.046478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099845 0.000000 3 C 1.338181 2.146747 0.000000 4 H 2.129989 3.126364 1.100445 0.000000 5 C 2.474590 2.768839 1.468618 2.175203 0.000000 6 H 3.276255 3.638989 2.161281 2.517012 1.099402 7 C 3.140427 3.050177 2.498635 3.307069 1.335559 8 H 4.192507 4.022863 3.495079 4.220459 2.131908 9 C 3.203394 2.885169 3.045532 3.908893 2.499334 10 C 1.476768 2.192856 2.450948 2.692248 3.830416 11 O 2.435164 3.335576 2.951116 2.713753 4.417189 12 O 4.010986 3.814236 3.821977 4.494516 3.407607 13 O 2.999418 2.243346 3.365737 4.394355 3.091835 14 O 2.319886 2.421308 3.575942 4.013724 4.788036 15 C 3.677876 3.873026 4.833868 5.060174 6.144430 16 H 4.019828 4.347338 5.067363 5.162382 6.425404 17 H 4.313945 4.244178 5.574580 5.945481 6.773488 18 H 4.050023 4.383466 5.069046 5.154688 6.424626 19 C 3.854753 3.049970 4.487095 5.444150 4.457807 20 H 4.730676 4.024842 5.175811 6.077777 4.973294 21 H 3.543792 2.900421 4.335030 5.179452 4.645303 22 H 4.302468 3.321384 5.076534 6.098195 5.029734 6 7 8 9 10 6 H 0.000000 7 C 2.114137 0.000000 8 H 2.473075 1.095610 0.000000 9 C 3.489997 1.482779 2.159100 0.000000 10 C 4.522920 4.568249 5.638980 4.474198 0.000000 11 O 4.946610 5.329896 6.388151 5.369744 1.210009 12 O 4.368870 2.427929 2.909918 1.206311 5.085055 13 O 4.077205 2.330510 2.985980 1.379674 4.197135 14 O 5.575068 5.279625 6.329084 4.893405 1.380105 15 C 6.882715 6.692327 7.755542 6.262157 2.408205 16 H 7.022004 7.147963 8.199420 6.919403 2.662771 17 H 7.557235 7.181198 8.207648 6.623545 3.257913 18 H 7.207037 6.940243 8.027520 6.414239 2.732221 19 C 5.487445 3.691917 4.293305 2.415079 4.707253 20 H 5.988063 3.997167 4.419425 2.594246 5.616123 21 H 5.723993 4.114030 4.897925 2.836994 4.095899 22 H 5.985071 4.314699 4.828337 3.243388 5.109990 11 12 13 14 15 11 O 0.000000 12 O 5.881769 0.000000 13 O 5.285667 2.265660 0.000000 14 O 2.263693 5.469934 4.270978 0.000000 15 C 2.676388 6.723485 5.653391 1.452731 0.000000 16 H 2.599377 7.473360 6.349726 2.095952 1.094969 17 H 3.722544 7.086467 5.826379 2.000585 1.094872 18 H 2.744427 6.694265 5.974330 2.087484 1.094423 19 C 5.822458 2.695165 1.453806 4.407761 5.603508 20 H 6.670383 2.455450 2.106816 5.389170 6.539692 21 H 5.156244 2.964620 2.074902 3.685232 4.755423 22 H 6.290624 3.702461 2.005145 4.612178 5.762987 16 17 18 19 20 16 H 0.000000 17 H 1.815845 0.000000 18 H 1.800532 1.815788 0.000000 19 C 6.472598 5.568331 5.836998 0.000000 20 H 7.447272 6.511811 6.660324 1.095486 0.000000 21 H 5.697054 4.739485 4.875340 1.094593 1.803728 22 H 6.597171 5.556055 6.155438 1.095012 1.815534 21 22 21 H 0.000000 22 H 1.814616 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653222 -0.665681 -0.379835 2 1 0 0.220111 0.138893 -0.991988 3 6 0 -0.027380 -1.762157 -0.025926 4 1 0 0.431343 -2.546609 0.594709 5 6 0 -1.407956 -2.033391 -0.446969 6 1 0 -1.553777 -3.036239 -0.873252 7 6 0 -2.441757 -1.195793 -0.331195 8 1 0 -3.452785 -1.467153 -0.654531 9 6 0 -2.373315 0.156960 0.272137 10 6 0 2.051698 -0.466511 0.050794 11 8 0 2.803292 -1.228321 0.615484 12 8 0 -2.763076 0.522669 1.353584 13 8 0 -1.809878 1.026177 -0.639181 14 8 0 2.442272 0.809169 -0.302451 15 6 0 3.798921 1.190795 0.050102 16 1 0 4.509488 0.469240 -0.366321 17 1 0 3.897025 2.178042 -0.413000 18 1 0 3.889551 1.236840 1.139794 19 6 0 -1.663175 2.411480 -0.223289 20 1 0 -2.547255 2.744695 0.331203 21 1 0 -0.762813 2.489317 0.394305 22 1 0 -1.553314 2.941204 -1.175325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4125383 0.5307821 0.4219701 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 410.5009239397 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000501 0.000199 0.000197 Ang= 0.07 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) = -0.224977661218 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049531 -0.000008147 0.000021319 2 1 -0.000005358 0.000009941 -0.000000330 3 6 0.000045571 -0.000012920 -0.000038869 4 1 -0.000017548 0.000015845 -0.000014424 5 6 -0.000029517 -0.000030498 0.000017456 6 1 0.000016649 0.000017607 0.000006119 7 6 -0.000067394 -0.000025942 0.000021292 8 1 0.000024379 0.000014345 0.000010870 9 6 0.000029709 0.000057340 -0.000025671 10 6 -0.000075175 -0.000057832 -0.000031006 11 8 0.000014219 0.000029181 0.000023576 12 8 0.000019949 -0.000010789 -0.000000734 13 8 -0.000030895 -0.000032303 0.000003586 14 8 0.000029582 0.000036636 0.000018051 15 6 -0.000015461 -0.000007145 -0.000011671 16 1 -0.000002831 -0.000001113 -0.000013439 17 1 0.000000187 0.000017324 0.000008361 18 1 0.000009193 -0.000014445 0.000010207 19 6 -0.000004598 0.000015193 -0.000017808 20 1 0.000003939 -0.000008217 0.000005325 21 1 0.000000311 -0.000001102 0.000003050 22 1 0.000005557 -0.000002961 0.000004739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075175 RMS 0.000024785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068841 RMS 0.000018931 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.24D-06 DEPred=-6.06D-07 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 9.54D-02 DXNew= 1.4270D+00 2.8624D-01 Trust test= 2.05D+00 RLast= 9.54D-02 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 0 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00005 0.00025 0.00138 0.00195 0.01282 Eigenvalues --- 0.01333 0.01934 0.01982 0.02076 0.02281 Eigenvalues --- 0.02746 0.02884 0.03097 0.05309 0.05496 Eigenvalues --- 0.09074 0.10278 0.10873 0.10908 0.14598 Eigenvalues --- 0.15391 0.15688 0.15880 0.15994 0.16024 Eigenvalues --- 0.16041 0.16068 0.16168 0.16629 0.19041 Eigenvalues --- 0.21857 0.21939 0.22086 0.24635 0.24843 Eigenvalues --- 0.25004 0.25340 0.26829 0.30554 0.33319 Eigenvalues --- 0.33860 0.33895 0.33946 0.34127 0.34136 Eigenvalues --- 0.34176 0.34318 0.34353 0.34418 0.34645 Eigenvalues --- 0.35059 0.37877 0.39728 0.40075 0.49029 Eigenvalues --- 0.50670 0.59498 0.63921 0.87080 1.01212 Eigenvalue 1 is 5.04D-05 Eigenvector: D30 D28 D29 D24 A23 1 -0.58044 -0.58037 -0.56442 -0.03625 -0.03516 A21 D25 D26 D23 D27 1 0.03422 -0.02830 -0.02785 -0.02760 -0.02729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.38173287D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.68503 0.15163 -2.61035 2.35953 -0.58583 Iteration 1 RMS(Cart)= 0.01230447 RMS(Int)= 0.00018082 Iteration 2 RMS(Cart)= 0.00018600 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07841 -0.00001 -0.00013 0.00003 -0.00010 2.07831 R2 2.52880 -0.00001 0.00004 -0.00008 -0.00004 2.52875 R3 2.79069 0.00004 0.00027 -0.00001 0.00026 2.79094 R4 2.07954 0.00001 0.00007 0.00001 0.00008 2.07962 R5 2.77529 -0.00004 -0.00005 -0.00010 -0.00015 2.77513 R6 2.07757 0.00002 0.00010 0.00001 0.00011 2.07768 R7 2.52384 -0.00002 0.00001 -0.00004 -0.00003 2.52381 R8 2.07040 0.00002 0.00013 0.00003 0.00016 2.07056 R9 2.80205 -0.00003 -0.00015 -0.00005 -0.00020 2.80184 R10 2.27960 0.00001 0.00000 0.00002 0.00002 2.27962 R11 2.60721 0.00003 0.00015 0.00001 0.00016 2.60736 R12 2.28659 0.00002 0.00008 0.00000 0.00008 2.28666 R13 2.60802 -0.00004 -0.00042 0.00002 -0.00039 2.60763 R14 2.74729 0.00000 -0.00014 0.00007 -0.00007 2.74722 R15 2.74526 0.00001 0.00022 -0.00010 0.00012 2.74538 R16 2.06919 0.00001 0.00019 0.00006 0.00025 2.06944 R17 2.06901 -0.00002 -0.00008 -0.00004 -0.00012 2.06889 R18 2.06816 0.00001 0.00000 -0.00005 -0.00005 2.06811 R19 2.07017 0.00001 0.00013 -0.00002 0.00010 2.07027 R20 2.06848 0.00000 0.00001 0.00000 0.00001 2.06849 R21 2.06927 0.00000 -0.00004 0.00001 -0.00003 2.06924 A1 2.14876 0.00001 0.00012 0.00001 0.00013 2.14888 A2 2.02256 0.00001 0.00022 -0.00002 0.00020 2.02277 A3 2.11184 -0.00002 -0.00034 0.00001 -0.00033 2.11151 A4 2.11910 -0.00003 -0.00013 -0.00008 -0.00021 2.11888 A5 2.15750 0.00004 0.00022 0.00011 0.00033 2.15783 A6 2.00634 -0.00001 -0.00009 -0.00003 -0.00012 2.00622 A7 1.98703 -0.00001 -0.00013 -0.00002 -0.00016 1.98687 A8 2.19811 0.00004 0.00035 0.00012 0.00048 2.19859 A9 2.09788 -0.00003 -0.00022 -0.00010 -0.00033 2.09755 A10 2.13339 -0.00004 -0.00031 -0.00010 -0.00041 2.13298 A11 2.17937 0.00007 0.00063 0.00018 0.00082 2.18019 A12 1.96995 -0.00003 -0.00033 -0.00009 -0.00042 1.96953 A13 2.24778 -0.00001 0.00004 -0.00010 -0.00006 2.24772 A14 1.90165 0.00003 0.00011 0.00013 0.00024 1.90189 A15 2.13307 -0.00002 -0.00017 -0.00003 -0.00020 2.13287 A16 2.26450 -0.00003 -0.00053 0.00007 -0.00045 2.26405 A17 1.89444 -0.00001 0.00001 -0.00005 -0.00003 1.89441 A18 2.12423 0.00004 0.00051 -0.00003 0.00049 2.12472 A19 2.04045 0.00000 0.00018 -0.00004 0.00013 2.04058 A20 2.03196 0.00002 0.00070 -0.00014 0.00056 2.03252 A21 1.91837 0.00000 0.00074 0.00085 0.00159 1.91996 A22 1.79046 0.00000 0.00062 -0.00025 0.00038 1.79084 A23 1.90712 -0.00001 -0.00150 -0.00059 -0.00209 1.90503 A24 1.95540 -0.00001 -0.00001 -0.00008 -0.00009 1.95531 A25 1.93119 0.00002 0.00018 0.00014 0.00032 1.93151 A26 1.95604 -0.00001 -0.00005 -0.00008 -0.00013 1.95592 A27 1.93179 0.00001 0.00041 -0.00008 0.00032 1.93211 A28 1.88827 0.00000 -0.00059 0.00026 -0.00033 1.88795 A29 1.79504 0.00001 0.00041 -0.00016 0.00024 1.79529 A30 1.93542 -0.00001 -0.00003 -0.00003 -0.00006 1.93537 A31 1.95400 -0.00001 -0.00024 0.00004 -0.00019 1.95381 A32 1.95371 0.00000 0.00006 -0.00003 0.00003 1.95374 D1 -3.13275 -0.00001 0.00003 -0.00023 -0.00020 -3.13295 D2 0.03420 0.00000 0.00015 -0.00015 0.00000 0.03420 D3 0.00028 0.00000 0.00005 -0.00014 -0.00010 0.00019 D4 -3.11596 0.00000 0.00017 -0.00006 0.00011 -3.11585 D5 -3.01025 -0.00001 -0.00300 0.00114 -0.00186 -3.01211 D6 0.12758 0.00000 -0.00314 0.00103 -0.00212 0.12547 D7 0.13931 -0.00001 -0.00301 0.00106 -0.00195 0.13736 D8 -3.00604 0.00000 -0.00316 0.00095 -0.00221 -3.00825 D9 2.26705 0.00001 -0.00086 0.00119 0.00033 2.26737 D10 -0.89407 0.00001 -0.00103 0.00096 -0.00007 -0.89414 D11 -0.85068 0.00002 -0.00075 0.00127 0.00052 -0.85016 D12 2.27138 0.00002 -0.00091 0.00104 0.00013 2.27151 D13 -3.12682 0.00000 0.00068 0.00020 0.00089 -3.12594 D14 -0.02062 0.00000 0.00063 -0.00009 0.00054 -0.02008 D15 -0.00590 0.00000 0.00051 -0.00003 0.00047 -0.00542 D16 3.10031 0.00000 0.00046 -0.00033 0.00013 3.10044 D17 -1.82335 -0.00002 -0.00559 -0.00070 -0.00629 -1.82964 D18 1.35787 -0.00001 -0.00513 -0.00060 -0.00573 1.35215 D19 1.28575 -0.00002 -0.00563 -0.00097 -0.00661 1.27914 D20 -1.81620 -0.00002 -0.00517 -0.00087 -0.00605 -1.82225 D21 3.13869 0.00000 -0.00044 0.00000 -0.00044 3.13824 D22 0.03361 0.00000 -0.00002 0.00009 0.00007 0.03368 D23 3.13621 0.00000 -0.00078 -0.00051 -0.00129 3.13492 D24 -0.00877 0.00001 -0.00091 -0.00062 -0.00153 -0.01030 D25 -0.71098 0.00000 0.00857 -0.00310 0.00547 -0.70551 D26 1.41285 0.00000 0.00841 -0.00302 0.00539 1.41824 D27 -2.80079 0.00000 0.00843 -0.00302 0.00541 -2.79539 D28 0.96464 0.00000 -0.01878 -0.01175 -0.03053 0.93411 D29 3.04725 0.00000 -0.01811 -0.01159 -0.02970 3.01755 D30 -1.15769 -0.00001 -0.01850 -0.01208 -0.03059 -1.18828 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.059869 0.001800 NO RMS Displacement 0.012313 0.001200 NO Predicted change in Energy=-3.168218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581395 0.666314 -0.447191 2 1 0 -0.152733 -0.171558 -1.016193 3 6 0 0.121988 1.750726 -0.100819 4 1 0 -0.333683 2.569588 0.476156 5 6 0 1.526217 1.963019 -0.474542 6 1 0 1.722288 2.946465 -0.925323 7 6 0 2.526190 1.096806 -0.291765 8 1 0 3.557577 1.325657 -0.582310 9 6 0 2.390341 -0.233197 0.349292 10 6 0 -2.001643 0.527804 -0.066459 11 8 0 -2.746966 1.331974 0.445423 12 8 0 2.731053 -0.577925 1.453959 13 8 0 1.827803 -1.111243 -0.554210 14 8 0 -2.422641 -0.743947 -0.397409 15 6 0 -3.803845 -1.069862 -0.086505 16 1 0 -4.472967 -0.321343 -0.523813 17 1 0 -3.927837 -2.053209 -0.551541 18 1 0 -3.927281 -1.110457 1.000150 19 6 0 1.619524 -2.477145 -0.102138 20 1 0 2.470008 -2.820764 0.496875 21 1 0 0.693981 -2.506157 0.481531 22 1 0 1.528832 -3.033460 -1.040915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099793 0.000000 3 C 1.338159 2.146755 0.000000 4 H 2.129878 3.126296 1.100486 0.000000 5 C 2.474716 2.769237 1.468536 2.175082 0.000000 6 H 3.276378 3.639509 2.161148 2.516584 1.099461 7 C 3.141109 3.051257 2.498852 3.307213 1.335544 8 H 4.193337 4.024463 3.495109 4.220144 2.131728 9 C 3.205421 2.887140 3.046962 3.910499 2.499755 10 C 1.476904 2.193073 2.450822 2.691729 3.830427 11 O 2.435069 3.335712 2.950361 2.712300 4.416407 12 O 4.016816 3.818770 3.827162 4.500615 3.409859 13 O 2.995897 2.240303 3.362475 4.391149 3.090046 14 O 2.319806 2.421364 3.575821 4.013275 4.788224 15 C 3.678122 3.873227 4.834055 5.060060 6.144795 16 H 4.015678 4.350781 5.058261 5.146950 6.419576 17 H 4.313394 4.243574 5.574419 5.945112 6.773678 18 H 4.055448 4.381139 5.078885 5.170226 6.431299 19 C 3.852849 3.048298 4.485255 5.442329 4.456730 20 H 4.728851 4.023237 5.173872 6.075936 4.971817 21 H 3.543117 2.900078 4.334439 5.178736 4.645452 22 H 4.300453 3.319451 5.074586 6.096278 5.028477 6 7 8 9 10 6 H 0.000000 7 C 2.113975 0.000000 8 H 2.472440 1.095695 0.000000 9 C 3.490156 1.482672 2.158784 0.000000 10 C 4.522746 4.569004 5.639822 4.476773 0.000000 11 O 4.945681 5.329627 6.387765 5.371306 1.210049 12 O 4.370345 2.427806 2.907431 1.206321 5.092418 13 O 4.076009 2.330687 2.988543 1.379758 4.193928 14 O 5.574789 5.281142 6.330912 4.897267 1.379898 15 C 6.882779 6.693723 7.757246 6.265610 2.408499 16 H 7.015766 7.145152 8.197906 6.919183 2.652860 17 H 7.553831 7.186414 8.212740 6.636514 3.256863 18 H 7.216903 6.941782 8.028818 6.411361 2.744017 19 C 5.486688 3.692036 4.295104 2.415213 4.705724 20 H 5.986874 3.996556 4.420436 2.592996 5.614794 21 H 5.724311 4.115376 4.900484 2.839273 4.095314 22 H 5.984170 4.314516 4.829910 3.242892 5.108465 11 12 13 14 15 11 O 0.000000 12 O 5.888426 0.000000 13 O 5.281770 2.265619 0.000000 14 O 2.263847 5.478657 4.269164 0.000000 15 C 2.677453 6.732007 5.651187 1.452793 0.000000 16 H 2.579139 7.474980 6.350163 2.097239 1.095100 17 H 3.721271 7.109100 5.832212 2.000884 1.094808 18 H 2.768814 6.694994 5.961294 2.086011 1.094396 19 C 5.820262 2.695175 1.453767 4.407976 5.603001 20 H 6.668185 2.452444 2.107052 5.389890 6.539664 21 H 5.154869 2.968730 2.074632 3.686631 4.755633 22 H 6.288773 3.701268 2.005289 4.611952 5.762296 16 17 18 19 20 16 H 0.000000 17 H 1.815846 0.000000 18 H 1.800816 1.815634 0.000000 19 C 6.476399 5.581657 5.818068 0.000000 20 H 7.449417 6.528455 6.641064 1.095542 0.000000 21 H 5.699252 4.757478 4.855204 1.094596 1.803742 22 H 6.606403 5.565574 6.134578 1.094995 1.815447 21 22 21 H 0.000000 22 H 1.814625 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653654 -0.664973 -0.379463 2 1 0 0.220902 0.139752 -0.991582 3 6 0 -0.027127 -1.761406 -0.025851 4 1 0 0.431654 -2.545974 0.594667 5 6 0 -1.407548 -2.032858 -0.446979 6 1 0 -1.553074 -3.035933 -0.872980 7 6 0 -2.441887 -1.195910 -0.331481 8 1 0 -3.452754 -1.468634 -0.654462 9 6 0 -2.375480 0.157214 0.270983 10 6 0 2.052209 -0.466463 0.051679 11 8 0 2.802380 -1.228522 0.618007 12 8 0 -2.771280 0.524296 1.349780 13 8 0 -1.806277 1.025404 -0.637854 14 8 0 2.444226 0.807983 -0.303610 15 6 0 3.800446 1.190201 0.050202 16 1 0 4.510716 0.451659 -0.336213 17 1 0 3.910677 2.162278 -0.441243 18 1 0 3.878859 1.268704 1.138959 19 6 0 -1.661143 2.410984 -0.222471 20 1 0 -2.545741 2.743907 0.331479 21 1 0 -0.761171 2.489584 0.395600 22 1 0 -1.551198 2.940635 -1.174519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4136725 0.5304095 0.4217348 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 410.4856845164 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000348 0.000281 0.000112 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224978361511 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021158 0.000002222 0.000025704 2 1 -0.000001391 -0.000009964 -0.000008528 3 6 0.000023897 -0.000003205 -0.000025932 4 1 -0.000009986 0.000012128 -0.000008948 5 6 -0.000012819 0.000000225 0.000013490 6 1 0.000009088 0.000011066 0.000007462 7 6 -0.000018189 -0.000011463 0.000016224 8 1 0.000013276 0.000003576 0.000001350 9 6 -0.000001724 -0.000008476 -0.000054314 10 6 0.000014551 0.000043776 0.000010728 11 8 -0.000002910 -0.000022127 -0.000004227 12 8 0.000013767 0.000002349 0.000015607 13 8 -0.000002917 0.000003421 0.000019528 14 8 -0.000025034 -0.000048186 -0.000010522 15 6 0.000015031 0.000049272 0.000015676 16 1 0.000000550 -0.000010952 0.000002017 17 1 0.000004861 -0.000007147 -0.000006441 18 1 -0.000001269 -0.000005021 -0.000008808 19 6 0.000002963 -0.000008562 0.000006376 20 1 -0.000001970 0.000004704 -0.000000767 21 1 0.000002044 0.000002437 -0.000002432 22 1 -0.000000661 -0.000000071 -0.000003244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054314 RMS 0.000016281 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 0.000040592 RMS 0.000012496 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 Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -7.00D-07 DEPred=-3.17D-07 R= 2.21D+00 Trust test= 2.21D+00 RLast= 5.50D-02 DXMaxT set to 8.49D-01 ITU= 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00006 0.00029 0.00140 0.00186 0.00779 Eigenvalues --- 0.01327 0.01935 0.01981 0.02076 0.02279 Eigenvalues --- 0.02711 0.02875 0.03085 0.05311 0.05487 Eigenvalues --- 0.08981 0.10277 0.10863 0.10896 0.14498 Eigenvalues --- 0.15400 0.15653 0.15769 0.16009 0.16038 Eigenvalues --- 0.16041 0.16064 0.16174 0.16627 0.19043 Eigenvalues --- 0.21369 0.21953 0.22120 0.24208 0.24790 Eigenvalues --- 0.24976 0.25269 0.26669 0.29138 0.33479 Eigenvalues --- 0.33849 0.33901 0.33946 0.34129 0.34139 Eigenvalues --- 0.34235 0.34313 0.34347 0.34420 0.34859 Eigenvalues --- 0.35106 0.37888 0.39711 0.40723 0.49000 Eigenvalues --- 0.50643 0.59389 0.64083 0.87035 1.01251 Eigenvalue 1 is 5.64D-05 Eigenvector: D30 D28 D29 D24 A23 1 0.58046 0.58015 0.56428 0.03654 0.03479 A21 D23 D25 D26 D27 1 -0.03474 0.02755 0.02690 0.02652 0.02614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.56854858D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67286 -0.91413 0.03483 0.47484 -0.26840 Iteration 1 RMS(Cart)= 0.00465577 RMS(Int)= 0.00002520 Iteration 2 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07831 0.00001 -0.00002 0.00003 0.00001 2.07832 R2 2.52875 0.00001 -0.00003 0.00005 0.00002 2.52877 R3 2.79094 -0.00001 0.00010 -0.00004 0.00007 2.79101 R4 2.07962 0.00001 0.00004 0.00002 0.00006 2.07968 R5 2.77513 0.00000 -0.00010 0.00004 -0.00006 2.77507 R6 2.07768 0.00001 0.00006 0.00002 0.00007 2.07775 R7 2.52381 0.00001 -0.00002 0.00005 0.00003 2.52384 R8 2.07056 0.00001 0.00009 0.00002 0.00011 2.07067 R9 2.80184 -0.00001 -0.00010 0.00001 -0.00009 2.80176 R10 2.27962 0.00002 0.00001 0.00001 0.00003 2.27964 R11 2.60736 -0.00001 0.00007 -0.00005 0.00001 2.60738 R12 2.28666 -0.00001 0.00003 -0.00002 0.00000 2.28667 R13 2.60763 0.00002 -0.00014 0.00010 -0.00004 2.60759 R14 2.74722 0.00000 -0.00001 -0.00002 -0.00003 2.74719 R15 2.74538 -0.00002 0.00001 -0.00004 -0.00002 2.74536 R16 2.06944 -0.00001 0.00007 -0.00002 0.00005 2.06949 R17 2.06889 0.00001 -0.00005 0.00006 0.00001 2.06889 R18 2.06811 -0.00001 0.00000 -0.00006 -0.00006 2.06805 R19 2.07027 0.00000 0.00003 -0.00001 0.00002 2.07030 R20 2.06849 0.00000 0.00000 -0.00001 -0.00001 2.06848 R21 2.06924 0.00000 -0.00001 0.00001 0.00000 2.06924 A1 2.14888 0.00000 0.00006 0.00001 0.00008 2.14896 A2 2.02277 -0.00001 0.00007 -0.00006 0.00000 2.02277 A3 2.11151 0.00001 -0.00013 0.00005 -0.00008 2.11142 A4 2.11888 -0.00002 -0.00014 -0.00005 -0.00019 2.11869 A5 2.15783 0.00003 0.00020 0.00008 0.00029 2.15812 A6 2.00622 -0.00001 -0.00007 -0.00003 -0.00010 2.00612 A7 1.98687 -0.00001 -0.00007 -0.00002 -0.00010 1.98677 A8 2.19859 0.00003 0.00027 0.00010 0.00036 2.19896 A9 2.09755 -0.00002 -0.00020 -0.00007 -0.00027 2.09729 A10 2.13298 -0.00002 -0.00022 -0.00003 -0.00025 2.13273 A11 2.18019 0.00004 0.00043 0.00010 0.00052 2.18071 A12 1.96953 -0.00002 -0.00021 -0.00006 -0.00028 1.96926 A13 2.24772 -0.00003 -0.00007 -0.00009 -0.00016 2.24756 A14 1.90189 0.00003 0.00016 0.00008 0.00024 1.90214 A15 2.13287 0.00000 -0.00010 0.00001 -0.00009 2.13278 A16 2.26405 0.00002 -0.00015 0.00008 -0.00007 2.26398 A17 1.89441 0.00001 -0.00002 0.00004 0.00001 1.89442 A18 2.12472 -0.00002 0.00017 -0.00011 0.00006 2.12478 A19 2.04058 0.00000 0.00002 0.00000 0.00001 2.04060 A20 2.03252 -0.00003 0.00018 -0.00013 0.00004 2.03256 A21 1.91996 0.00001 0.00042 0.00028 0.00070 1.92065 A22 1.79084 -0.00002 0.00008 -0.00005 0.00003 1.79087 A23 1.90503 0.00001 -0.00054 -0.00019 -0.00072 1.90430 A24 1.95531 0.00000 -0.00007 0.00000 -0.00007 1.95523 A25 1.93151 0.00000 0.00019 -0.00005 0.00014 1.93165 A26 1.95592 0.00000 -0.00010 0.00002 -0.00008 1.95584 A27 1.93211 0.00000 0.00007 0.00000 0.00006 1.93217 A28 1.88795 0.00000 0.00000 -0.00015 -0.00015 1.88779 A29 1.79529 0.00000 0.00002 0.00007 0.00010 1.79538 A30 1.93537 0.00000 -0.00004 0.00003 -0.00001 1.93536 A31 1.95381 0.00000 -0.00005 0.00003 -0.00003 1.95378 A32 1.95374 0.00000 0.00001 0.00002 0.00003 1.95377 D1 -3.13295 -0.00001 -0.00026 0.00000 -0.00026 -3.13321 D2 0.03420 0.00000 -0.00010 -0.00010 -0.00021 0.03400 D3 0.00019 0.00000 -0.00011 -0.00011 -0.00021 -0.00003 D4 -3.11585 0.00000 0.00005 -0.00020 -0.00016 -3.11601 D5 -3.01211 0.00000 -0.00063 -0.00084 -0.00147 -3.01358 D6 0.12547 0.00000 -0.00062 -0.00093 -0.00155 0.12392 D7 0.13736 0.00000 -0.00077 -0.00074 -0.00151 0.13585 D8 -3.00825 0.00000 -0.00076 -0.00084 -0.00159 -3.00984 D9 2.26737 0.00001 0.00081 0.00058 0.00139 2.26877 D10 -0.89414 0.00001 0.00060 0.00070 0.00130 -0.89284 D11 -0.85016 0.00001 0.00096 0.00049 0.00145 -0.84871 D12 2.27151 0.00001 0.00075 0.00060 0.00135 2.27286 D13 -3.12594 0.00000 0.00036 -0.00022 0.00014 -3.12580 D14 -0.02008 0.00000 0.00012 -0.00020 -0.00009 -0.02016 D15 -0.00542 0.00000 0.00014 -0.00010 0.00004 -0.00538 D16 3.10044 0.00000 -0.00010 -0.00008 -0.00019 3.10025 D17 -1.82964 -0.00001 -0.00275 0.00008 -0.00267 -1.83231 D18 1.35215 -0.00001 -0.00248 0.00006 -0.00242 1.34973 D19 1.27914 -0.00001 -0.00297 0.00009 -0.00288 1.27627 D20 -1.82225 -0.00001 -0.00271 0.00008 -0.00263 -1.82488 D21 3.13824 0.00000 -0.00023 -0.00014 -0.00036 3.13788 D22 0.03368 0.00000 0.00002 -0.00015 -0.00013 0.03355 D23 3.13492 0.00000 -0.00027 -0.00020 -0.00047 3.13445 D24 -0.01030 0.00000 -0.00026 -0.00028 -0.00054 -0.01084 D25 -0.70551 0.00000 0.00053 0.00157 0.00210 -0.70341 D26 1.41824 0.00000 0.00052 0.00151 0.00203 1.42027 D27 -2.79539 0.00000 0.00055 0.00150 0.00205 -2.79334 D28 0.93411 0.00001 -0.00777 -0.00372 -0.01150 0.92261 D29 3.01755 0.00000 -0.00762 -0.00362 -0.01124 3.00631 D30 -1.18828 -0.00001 -0.00793 -0.00371 -0.01164 -1.19992 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.021838 0.001800 NO RMS Displacement 0.004656 0.001200 NO Predicted change in Energy=-1.052931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581452 0.665587 -0.447258 2 1 0 -0.152528 -0.173091 -1.014884 3 6 0 0.121650 1.750607 -0.102182 4 1 0 -0.334621 2.570268 0.473245 5 6 0 1.526035 1.962809 -0.475253 6 1 0 1.722249 2.946250 -0.926080 7 6 0 2.526239 1.096942 -0.291982 8 1 0 3.557646 1.326391 -0.582195 9 6 0 2.391383 -0.233042 0.349215 10 6 0 -2.001873 0.527557 -0.066857 11 8 0 -2.746994 1.332051 0.444814 12 8 0 2.734595 -0.577853 1.453096 13 8 0 1.826735 -1.111106 -0.552966 14 8 0 -2.423246 -0.744012 -0.397946 15 6 0 -3.804450 -1.069693 -0.086850 16 1 0 -4.473377 -0.314936 -0.513680 17 1 0 -3.932311 -2.047599 -0.562205 18 1 0 -3.924203 -1.122013 0.999684 19 6 0 1.619602 -2.477017 -0.100446 20 1 0 2.470549 -2.819943 0.498325 21 1 0 0.694337 -2.506343 0.483639 22 1 0 1.528847 -3.033728 -1.038982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099798 0.000000 3 C 1.338170 2.146814 0.000000 4 H 2.129803 3.126292 1.100520 0.000000 5 C 2.474888 2.769629 1.468505 2.175016 0.000000 6 H 3.276848 3.640461 2.161084 2.515986 1.099500 7 C 3.141325 3.051453 2.499069 3.307685 1.335560 8 H 4.193687 4.025054 3.495202 4.220299 2.131645 9 C 3.206189 2.887186 3.048001 3.912164 2.500068 10 C 1.476940 2.193111 2.450806 2.691488 3.830518 11 O 2.435064 3.335779 2.950173 2.711740 4.416238 12 O 4.019162 3.819718 3.829896 4.504538 3.410882 13 O 2.994525 2.238465 3.361536 4.390567 3.089565 14 O 2.319829 2.421306 3.575905 4.013200 4.788494 15 C 3.678152 3.873199 4.834107 5.059914 6.144997 16 H 4.014090 4.352133 5.054708 5.140790 6.417362 17 H 4.313102 4.243284 5.574280 5.944764 6.773808 18 H 4.057479 4.380008 5.082813 5.176406 6.434024 19 C 3.852386 3.047084 4.485161 5.442719 4.456601 20 H 4.728399 4.021960 5.173767 6.076511 4.971386 21 H 3.543353 2.899452 4.335064 5.179849 4.645913 22 H 4.299818 3.318261 5.074216 6.096238 5.028239 6 7 8 9 10 6 H 0.000000 7 C 2.113863 0.000000 8 H 2.472020 1.095752 0.000000 9 C 3.490274 1.482626 2.158594 0.000000 10 C 4.522988 4.569319 5.640209 4.477982 0.000000 11 O 4.945617 5.329647 6.387744 5.372297 1.210052 12 O 4.370884 2.427685 2.906195 1.206335 5.095716 13 O 4.075815 2.330857 2.989699 1.379765 4.192822 14 O 5.575131 5.281831 6.331792 4.898978 1.379878 15 C 6.883059 6.694326 7.758031 6.267254 2.408504 16 H 7.013643 7.144031 8.197316 6.919265 2.649109 17 H 7.552813 7.188465 8.214845 6.641717 3.256285 18 H 7.220925 6.942648 8.029639 6.410929 2.748444 19 C 5.486714 3.692135 4.295814 2.415215 4.705706 20 H 5.986473 3.996208 4.420565 2.592404 5.614957 21 H 5.724917 4.115958 4.901468 2.840057 4.095991 22 H 5.984170 4.314538 4.830665 3.242669 5.108205 11 12 13 14 15 11 O 0.000000 12 O 5.891705 0.000000 13 O 5.280491 2.265581 0.000000 14 O 2.263867 5.482453 4.268621 0.000000 15 C 2.677545 6.735907 5.650595 1.452781 0.000000 16 H 2.571317 7.476109 6.350342 2.097747 1.095128 17 H 3.720362 7.118232 5.834700 2.000899 1.094811 18 H 2.777792 6.696364 5.956856 2.085457 1.094365 19 C 5.820091 2.695093 1.453751 4.408676 5.603666 20 H 6.668184 2.451178 2.107092 5.390920 6.540751 21 H 5.155340 2.970113 2.074503 3.688133 4.756943 22 H 6.288442 3.700757 2.005349 4.612241 5.762642 16 17 18 19 20 16 H 0.000000 17 H 1.815827 0.000000 18 H 1.800899 1.815564 0.000000 19 C 6.478406 5.587607 5.812065 0.000000 20 H 7.450995 6.535890 6.635299 1.095553 0.000000 21 H 5.701069 4.765513 4.849081 1.094591 1.803743 22 H 6.610180 5.569921 6.127526 1.094995 1.815439 21 22 21 H 0.000000 22 H 1.814640 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653891 -0.664457 -0.378926 2 1 0 0.220929 0.140796 -0.990210 3 6 0 -0.026616 -1.761346 -0.026161 4 1 0 0.432719 -2.546425 0.593360 5 6 0 -1.407134 -2.032901 -0.446799 6 1 0 -1.552715 -3.036193 -0.872371 7 6 0 -2.441733 -1.196227 -0.331451 8 1 0 -3.452548 -1.469700 -0.654155 9 6 0 -2.376444 0.157157 0.270435 10 6 0 2.052558 -0.466216 0.052100 11 8 0 2.802424 -1.228325 0.618769 12 8 0 -2.774939 0.524764 1.348077 13 8 0 -1.804992 1.025011 -0.637323 14 8 0 2.445041 0.807872 -0.303874 15 6 0 3.801188 1.190038 0.050228 16 1 0 4.511125 0.445389 -0.324997 17 1 0 3.915985 2.156234 -0.451666 18 1 0 3.875315 1.280681 1.138311 19 6 0 -1.661103 2.410786 -0.222215 20 1 0 -2.546248 2.743281 0.331142 21 1 0 -0.761566 2.490015 0.396401 22 1 0 -1.550915 2.940356 -1.174280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4141243 0.5302027 0.4215856 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 410.4731094728 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000129 0.000113 -0.000011 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224978519896 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025451 0.000013523 0.000025058 2 1 0.000001105 -0.000008268 -0.000008699 3 6 0.000012548 -0.000012712 -0.000010784 4 1 -0.000003128 0.000005022 -0.000006202 5 6 -0.000001117 -0.000009600 0.000002697 6 1 0.000002980 0.000003939 0.000007081 7 6 -0.000014972 0.000007083 0.000005071 8 1 0.000003754 0.000001292 0.000001855 9 6 -0.000013436 -0.000015252 -0.000044758 10 6 0.000052275 0.000048327 0.000009642 11 8 -0.000011800 -0.000016693 -0.000005826 12 8 0.000010105 0.000005366 0.000018081 13 8 0.000006481 0.000021176 0.000009942 14 8 -0.000024672 -0.000032669 -0.000009922 15 6 0.000013966 0.000019211 0.000008596 16 1 0.000000310 -0.000004237 0.000003504 17 1 -0.000003738 -0.000012126 -0.000006260 18 1 -0.000003339 0.000001463 -0.000005226 19 6 0.000002232 -0.000017187 0.000011139 20 1 -0.000001548 0.000001003 -0.000000241 21 1 -0.000000477 -0.000000595 -0.000002122 22 1 -0.000002079 0.000001934 -0.000002625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052275 RMS 0.000014982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033701 RMS 0.000008642 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.58D-07 DEPred=-1.05D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.13D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 ITU= 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00007 0.00029 0.00140 0.00200 0.00513 Eigenvalues --- 0.01327 0.01935 0.01982 0.02076 0.02282 Eigenvalues --- 0.02703 0.02881 0.03097 0.05311 0.05486 Eigenvalues --- 0.08607 0.10286 0.10874 0.10891 0.14461 Eigenvalues --- 0.15407 0.15666 0.15775 0.15989 0.16010 Eigenvalues --- 0.16044 0.16065 0.16166 0.16651 0.19270 Eigenvalues --- 0.21384 0.21950 0.22028 0.24319 0.24706 Eigenvalues --- 0.24904 0.25228 0.26509 0.27664 0.33634 Eigenvalues --- 0.33831 0.33913 0.33948 0.34131 0.34137 Eigenvalues --- 0.34185 0.34319 0.34348 0.34393 0.34651 Eigenvalues --- 0.35082 0.38069 0.39500 0.39736 0.49086 Eigenvalues --- 0.50665 0.59391 0.64356 0.86997 1.01137 Eigenvalue 1 is 6.82D-05 Eigenvector: D28 D30 D29 D24 A21 1 -0.58071 -0.57952 -0.56435 -0.03882 0.03458 A23 D23 D5 D7 D26 1 -0.03458 -0.02836 0.02425 0.02406 0.01988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.14061284D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34819 -0.33819 -0.12786 -0.01502 0.13288 Iteration 1 RMS(Cart)= 0.00342582 RMS(Int)= 0.00001397 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07832 0.00001 0.00002 0.00003 0.00004 2.07836 R2 2.52877 -0.00001 0.00001 -0.00003 -0.00002 2.52875 R3 2.79101 -0.00002 0.00002 -0.00008 -0.00006 2.79095 R4 2.07968 0.00000 0.00003 0.00000 0.00003 2.07971 R5 2.77507 -0.00001 -0.00004 -0.00003 -0.00007 2.77500 R6 2.07775 0.00000 0.00003 0.00000 0.00003 2.07779 R7 2.52384 -0.00001 0.00001 -0.00003 -0.00002 2.52382 R8 2.07067 0.00000 0.00005 0.00000 0.00005 2.07072 R9 2.80176 0.00000 -0.00004 0.00000 -0.00004 2.80171 R10 2.27964 0.00002 0.00001 0.00002 0.00003 2.27968 R11 2.60738 -0.00002 0.00000 -0.00004 -0.00004 2.60734 R12 2.28667 -0.00001 0.00000 0.00000 0.00000 2.28666 R13 2.60759 0.00003 0.00002 0.00008 0.00010 2.60769 R14 2.74719 0.00002 0.00000 0.00005 0.00005 2.74724 R15 2.74536 -0.00001 -0.00003 0.00000 -0.00003 2.74533 R16 2.06949 0.00000 -0.00006 -0.00001 -0.00007 2.06943 R17 2.06889 0.00001 0.00001 0.00004 0.00005 2.06895 R18 2.06805 0.00000 0.00004 -0.00001 0.00003 2.06808 R19 2.07030 0.00000 -0.00001 0.00001 0.00000 2.07030 R20 2.06848 0.00000 -0.00001 0.00000 0.00000 2.06847 R21 2.06924 0.00000 0.00001 0.00000 0.00000 2.06924 A1 2.14896 0.00000 0.00004 -0.00002 0.00002 2.14899 A2 2.02277 -0.00001 -0.00002 -0.00003 -0.00005 2.02272 A3 2.11142 0.00001 -0.00002 0.00005 0.00003 2.11145 A4 2.11869 0.00000 -0.00011 0.00001 -0.00010 2.11860 A5 2.15812 0.00001 0.00015 -0.00001 0.00015 2.15826 A6 2.00612 0.00000 -0.00004 -0.00001 -0.00005 2.00607 A7 1.98677 0.00000 -0.00004 0.00000 -0.00004 1.98673 A8 2.19896 0.00001 0.00018 0.00000 0.00017 2.19913 A9 2.09729 -0.00001 -0.00014 0.00000 -0.00014 2.09715 A10 2.13273 -0.00001 -0.00012 -0.00001 -0.00012 2.13261 A11 2.18071 0.00001 0.00023 0.00002 0.00025 2.18096 A12 1.96926 -0.00001 -0.00012 -0.00001 -0.00013 1.96912 A13 2.24756 -0.00002 -0.00009 -0.00009 -0.00018 2.24738 A14 1.90214 0.00002 0.00013 0.00005 0.00018 1.90232 A15 2.13278 0.00000 -0.00005 0.00004 -0.00001 2.13277 A16 2.26398 0.00002 0.00001 0.00009 0.00010 2.26408 A17 1.89442 0.00000 0.00000 -0.00002 -0.00002 1.89440 A18 2.12478 -0.00002 -0.00002 -0.00007 -0.00008 2.12469 A19 2.04060 0.00000 -0.00005 0.00006 0.00002 2.04061 A20 2.03256 -0.00001 -0.00004 0.00002 -0.00002 2.03254 A21 1.92065 0.00000 -0.00050 -0.00001 -0.00051 1.92014 A22 1.79087 0.00000 -0.00004 0.00008 0.00004 1.79091 A23 1.90430 0.00000 0.00055 -0.00001 0.00054 1.90485 A24 1.95523 0.00000 -0.00004 -0.00001 -0.00005 1.95518 A25 1.93165 0.00000 0.00007 -0.00004 0.00003 1.93168 A26 1.95584 0.00000 -0.00005 0.00000 -0.00005 1.95579 A27 1.93217 0.00000 -0.00007 0.00010 0.00003 1.93220 A28 1.88779 0.00000 0.00010 -0.00013 -0.00004 1.88776 A29 1.79538 0.00000 -0.00004 0.00003 -0.00001 1.79537 A30 1.93536 0.00000 -0.00002 0.00003 0.00001 1.93537 A31 1.95378 0.00000 0.00002 -0.00001 0.00001 1.95379 A32 1.95377 0.00000 0.00002 -0.00002 -0.00001 1.95377 D1 -3.13321 0.00000 -0.00022 -0.00010 -0.00032 -3.13353 D2 0.03400 0.00000 -0.00016 -0.00001 -0.00017 0.03382 D3 -0.00003 0.00000 -0.00012 0.00002 -0.00011 -0.00013 D4 -3.11601 0.00000 -0.00007 0.00011 0.00004 -3.11597 D5 -3.01358 0.00000 -0.00070 0.00002 -0.00068 -3.01426 D6 0.12392 0.00000 -0.00048 -0.00007 -0.00055 0.12337 D7 0.13585 0.00000 -0.00080 -0.00009 -0.00088 0.13496 D8 -3.00984 0.00000 -0.00057 -0.00018 -0.00075 -3.01059 D9 2.26877 0.00000 0.00109 0.00003 0.00112 2.26989 D10 -0.89284 0.00000 0.00105 -0.00007 0.00098 -0.89186 D11 -0.84871 0.00001 0.00115 0.00011 0.00126 -0.84745 D12 2.27286 0.00000 0.00111 0.00002 0.00112 2.27399 D13 -3.12580 0.00000 -0.00002 0.00009 0.00007 -3.12573 D14 -0.02016 0.00000 -0.00016 -0.00002 -0.00018 -0.02034 D15 -0.00538 0.00000 -0.00007 -0.00001 -0.00007 -0.00546 D16 3.10025 0.00000 -0.00021 -0.00012 -0.00032 3.09993 D17 -1.83231 0.00000 -0.00076 -0.00021 -0.00097 -1.83329 D18 1.34973 0.00000 -0.00068 -0.00020 -0.00088 1.34885 D19 1.27627 0.00000 -0.00089 -0.00031 -0.00120 1.27506 D20 -1.82488 0.00000 -0.00080 -0.00030 -0.00111 -1.82599 D21 3.13788 0.00000 -0.00018 0.00003 -0.00016 3.13772 D22 0.03355 0.00000 -0.00010 0.00004 -0.00006 0.03349 D23 3.13445 0.00000 0.00047 -0.00002 0.00045 3.13490 D24 -0.01084 0.00000 0.00067 -0.00010 0.00057 -0.01028 D25 -0.70341 0.00000 -0.00129 0.00184 0.00055 -0.70286 D26 1.42027 0.00000 -0.00129 0.00185 0.00056 1.42084 D27 -2.79334 0.00000 -0.00125 0.00178 0.00053 -2.79281 D28 0.92261 0.00000 0.00897 -0.00004 0.00894 0.93155 D29 3.00631 0.00000 0.00868 -0.00001 0.00867 3.01498 D30 -1.19992 0.00000 0.00885 0.00003 0.00887 -1.19104 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.016857 0.001800 NO RMS Displacement 0.003426 0.001200 NO Predicted change in Energy=-2.521298D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581450 0.665427 -0.446302 2 1 0 -0.152501 -0.173399 -1.013734 3 6 0 0.121574 1.750592 -0.101565 4 1 0 -0.334915 2.570465 0.473415 5 6 0 1.525946 1.962897 -0.474480 6 1 0 1.722237 2.946676 -0.924576 7 6 0 2.526213 1.096990 -0.291829 8 1 0 3.557585 1.326850 -0.581944 9 6 0 2.391893 -0.233371 0.348648 10 6 0 -2.001881 0.527467 -0.066047 11 8 0 -2.746980 1.331765 0.445963 12 8 0 2.736400 -0.578761 1.451964 13 8 0 1.826206 -1.110962 -0.553311 14 8 0 -2.423405 -0.743985 -0.397620 15 6 0 -3.804821 -1.069383 -0.087250 16 1 0 -4.473470 -0.319063 -0.522170 17 1 0 -3.930018 -2.051307 -0.555035 18 1 0 -3.927747 -1.113093 0.999326 19 6 0 1.619673 -2.477156 -0.101293 20 1 0 2.471090 -2.820214 0.496737 21 1 0 0.694806 -2.506923 0.483397 22 1 0 1.528376 -3.033427 -1.040039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099820 0.000000 3 C 1.338159 2.146837 0.000000 4 H 2.129748 3.126287 1.100534 0.000000 5 C 2.474943 2.769790 1.468468 2.174959 0.000000 6 H 3.277166 3.641079 2.161038 2.515509 1.099517 7 C 3.141286 3.051318 2.499137 3.307987 1.335549 8 H 4.193744 4.025161 3.495210 4.220416 2.131587 9 C 3.206330 2.886801 3.048466 3.913124 2.500200 10 C 1.476906 2.193064 2.450788 2.691401 3.830515 11 O 2.435090 3.335799 2.950221 2.711676 4.416270 12 O 4.019894 3.819650 3.831012 4.506457 3.411219 13 O 2.993963 2.237475 3.361299 4.390616 3.089495 14 O 2.319829 2.421192 3.575959 4.013236 4.788579 15 C 3.678125 3.873061 4.834154 5.059949 6.145059 16 H 4.015320 4.351279 5.057155 5.144725 6.418926 17 H 4.313395 4.243417 5.574538 5.945019 6.774059 18 H 4.055943 4.380402 5.080320 5.172390 6.432464 19 C 3.852246 3.046382 4.485326 5.443269 4.456695 20 H 4.728320 4.021241 5.174017 6.077304 4.971389 21 H 3.543582 2.899080 4.335575 5.180762 4.646248 22 H 4.299466 3.317499 5.074117 6.096392 5.028232 6 7 8 9 10 6 H 0.000000 7 C 2.113785 0.000000 8 H 2.471788 1.095778 0.000000 9 C 3.490306 1.482603 2.158502 0.000000 10 C 4.523130 4.569352 5.640286 4.478403 0.000000 11 O 4.945727 5.329730 6.387813 5.372814 1.210050 12 O 4.370947 2.427578 2.905595 1.206352 5.097000 13 O 4.075914 2.330972 2.990221 1.379745 4.192389 14 O 5.575393 5.281960 6.332028 4.899463 1.379932 15 C 6.883183 6.694551 7.758330 6.268029 2.408520 16 H 7.015252 7.145196 8.198198 6.920901 2.652058 17 H 7.554097 7.187766 8.214431 6.639887 3.256823 18 H 7.218410 6.942993 8.030189 6.413669 2.745071 19 C 5.486918 3.692240 4.296161 2.415232 4.705811 20 H 5.986479 3.996168 4.420652 2.592288 5.615262 21 H 5.725360 4.116213 4.901864 2.840299 4.096527 22 H 5.984359 4.314607 4.831103 3.242596 5.107968 11 12 13 14 15 11 O 0.000000 12 O 5.893183 0.000000 13 O 5.280103 2.265572 0.000000 14 O 2.263862 5.483780 4.268268 0.000000 15 C 2.677472 6.737763 5.650434 1.452764 0.000000 16 H 2.577457 7.479764 6.349330 2.097341 1.095093 17 H 3.721123 7.116008 5.832527 2.000939 1.094839 18 H 2.770876 6.700839 5.959754 2.085844 1.094381 19 C 5.820225 2.695105 1.453776 4.408874 5.604208 20 H 6.668565 2.450909 2.107135 5.391353 6.541675 21 H 5.155853 2.970528 2.074497 3.688819 4.758025 22 H 6.288225 3.700647 2.005363 4.612030 5.762661 16 17 18 19 20 16 H 0.000000 17 H 1.815790 0.000000 18 H 1.800902 1.815569 0.000000 19 C 6.477723 5.584469 5.817723 0.000000 20 H 7.451231 6.532353 6.641685 1.095554 0.000000 21 H 5.701665 4.761820 4.855610 1.094589 1.803750 22 H 6.607429 5.567213 6.133187 1.094996 1.815447 21 22 21 H 0.000000 22 H 1.814635 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653944 -0.664161 -0.378398 2 1 0 0.220822 0.141465 -0.989114 3 6 0 -0.026353 -1.761394 -0.026338 4 1 0 0.433346 -2.546915 0.592377 5 6 0 -1.406889 -2.032970 -0.446777 6 1 0 -1.552543 -3.036414 -0.872006 7 6 0 -2.441571 -1.196395 -0.331595 8 1 0 -3.452358 -1.470211 -0.654188 9 6 0 -2.376827 0.157081 0.270089 10 6 0 2.052663 -0.466077 0.052413 11 8 0 2.802601 -1.228162 0.619018 12 8 0 -2.776518 0.524735 1.347290 13 8 0 -1.804491 1.024917 -0.637098 14 8 0 2.445195 0.808057 -0.303555 15 6 0 3.801604 1.189873 0.049848 16 1 0 4.511452 0.449597 -0.333996 17 1 0 3.913183 2.160443 -0.444336 18 1 0 3.879294 1.271582 1.138405 19 6 0 -1.661239 2.410779 -0.221971 20 1 0 -2.546789 2.743078 0.330856 21 1 0 -0.762076 2.490261 0.397152 22 1 0 -1.550628 2.940319 -1.174006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4143255 0.5301154 0.4215141 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 410.4672174254 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000030 -0.000023 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) = -0.224978549074 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018555 0.000000834 0.000001842 2 1 0.000003831 -0.000006213 -0.000002693 3 6 0.000001037 0.000004626 -0.000000778 4 1 -0.000000265 0.000000538 0.000001236 5 6 0.000000812 0.000004806 -0.000001193 6 1 -0.000000574 0.000001107 0.000000422 7 6 0.000008005 0.000002248 0.000002686 8 1 0.000000808 -0.000000917 0.000000191 9 6 -0.000010087 -0.000018609 -0.000019092 10 6 0.000006238 0.000020366 0.000013511 11 8 -0.000002977 -0.000018958 -0.000009628 12 8 0.000003659 0.000003263 0.000007569 13 8 0.000005846 0.000010222 0.000006980 14 8 -0.000006986 -0.000024407 -0.000012611 15 6 0.000006281 0.000017902 0.000010438 16 1 -0.000001633 -0.000001484 0.000007585 17 1 0.000012159 0.000002685 -0.000004340 18 1 -0.000007031 0.000004162 -0.000004408 19 6 0.000002011 -0.000007388 0.000006083 20 1 -0.000001466 0.000002674 -0.000000778 21 1 0.000000164 0.000000879 -0.000001314 22 1 -0.000001277 0.000001664 -0.000001707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024407 RMS 0.000008190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033795 RMS 0.000006825 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.92D-08 DEPred=-2.52D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.57D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 ITU= 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00007 0.00027 0.00140 0.00224 0.00417 Eigenvalues --- 0.01330 0.01935 0.01987 0.02075 0.02299 Eigenvalues --- 0.02699 0.02877 0.03122 0.05307 0.05491 Eigenvalues --- 0.08293 0.10287 0.10859 0.10892 0.15079 Eigenvalues --- 0.15445 0.15478 0.15829 0.15943 0.16009 Eigenvalues --- 0.16054 0.16065 0.16144 0.16521 0.18746 Eigenvalues --- 0.20946 0.21596 0.21985 0.22892 0.24594 Eigenvalues --- 0.24824 0.25126 0.26791 0.27475 0.33076 Eigenvalues --- 0.33753 0.33944 0.33955 0.34061 0.34140 Eigenvalues --- 0.34160 0.34319 0.34350 0.34376 0.34527 Eigenvalues --- 0.35046 0.37849 0.38889 0.39763 0.48885 Eigenvalues --- 0.51483 0.59517 0.64852 0.87497 1.00863 Eigenvalue 1 is 7.44D-05 Eigenvector: D28 D30 D29 D25 D26 1 -0.57403 -0.57391 -0.55822 0.08969 0.08901 D27 D24 A23 A21 D23 1 0.08734 -0.03646 -0.03520 0.03342 -0.02724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-7.21743779D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73030 0.77205 -0.71029 0.25227 -0.04433 Iteration 1 RMS(Cart)= 0.00220022 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07836 0.00001 0.00001 0.00002 0.00003 2.07839 R2 2.52875 0.00001 0.00002 -0.00002 0.00000 2.52876 R3 2.79095 -0.00001 0.00000 -0.00004 -0.00003 2.79092 R4 2.07971 0.00000 0.00001 -0.00001 0.00000 2.07971 R5 2.77500 0.00001 0.00002 -0.00002 0.00000 2.77500 R6 2.07779 0.00000 0.00001 0.00000 0.00000 2.07779 R7 2.52382 0.00001 0.00003 -0.00003 0.00000 2.52382 R8 2.07072 0.00000 0.00001 0.00000 0.00001 2.07073 R9 2.80171 0.00001 0.00001 0.00000 0.00001 2.80172 R10 2.27968 0.00001 0.00000 0.00001 0.00001 2.27969 R11 2.60734 -0.00001 -0.00001 -0.00002 -0.00003 2.60731 R12 2.28666 -0.00001 -0.00001 0.00000 -0.00001 2.28665 R13 2.60769 0.00000 0.00002 0.00003 0.00005 2.60774 R14 2.74724 0.00000 -0.00002 0.00004 0.00002 2.74726 R15 2.74533 -0.00001 -0.00002 0.00000 -0.00002 2.74531 R16 2.06943 0.00000 0.00001 0.00001 0.00002 2.06945 R17 2.06895 0.00000 0.00001 0.00000 0.00001 2.06896 R18 2.06808 0.00000 -0.00004 -0.00001 -0.00004 2.06804 R19 2.07030 0.00000 -0.00001 0.00000 0.00000 2.07030 R20 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A1 2.14899 0.00000 0.00001 -0.00003 -0.00002 2.14897 A2 2.02272 0.00000 -0.00002 0.00000 -0.00002 2.02270 A3 2.11145 0.00001 0.00001 0.00003 0.00004 2.11150 A4 2.11860 0.00000 -0.00002 0.00002 -0.00001 2.11859 A5 2.15826 0.00000 0.00003 -0.00002 0.00002 2.15828 A6 2.00607 0.00000 -0.00001 0.00000 -0.00001 2.00606 A7 1.98673 0.00000 -0.00001 0.00000 -0.00001 1.98672 A8 2.19913 0.00000 0.00004 -0.00002 0.00002 2.19915 A9 2.09715 0.00000 -0.00003 0.00002 -0.00001 2.09714 A10 2.13261 0.00000 -0.00001 0.00000 -0.00001 2.13260 A11 2.18096 0.00000 0.00004 -0.00001 0.00003 2.18099 A12 1.96912 0.00000 -0.00002 0.00000 -0.00002 1.96910 A13 2.24738 -0.00001 -0.00002 -0.00005 -0.00007 2.24731 A14 1.90232 0.00001 0.00002 0.00003 0.00005 1.90237 A15 2.13277 0.00000 0.00000 0.00002 0.00002 2.13279 A16 2.26408 0.00002 0.00001 0.00006 0.00007 2.26415 A17 1.89440 0.00000 0.00002 -0.00001 0.00001 1.89441 A18 2.12469 -0.00002 -0.00003 -0.00005 -0.00008 2.12461 A19 2.04061 0.00000 -0.00001 0.00003 0.00002 2.04063 A20 2.03254 -0.00003 -0.00006 -0.00002 -0.00008 2.03245 A21 1.92014 0.00001 0.00029 0.00011 0.00039 1.92053 A22 1.79091 -0.00002 -0.00005 -0.00003 -0.00008 1.79083 A23 1.90485 0.00001 -0.00023 -0.00005 -0.00029 1.90456 A24 1.95518 0.00001 0.00000 0.00001 0.00001 1.95519 A25 1.93168 -0.00001 0.00000 -0.00005 -0.00005 1.93163 A26 1.95579 0.00001 0.00000 0.00002 0.00002 1.95581 A27 1.93220 0.00000 -0.00002 0.00005 0.00003 1.93223 A28 1.88776 0.00000 -0.00004 -0.00002 -0.00005 1.88771 A29 1.79537 0.00000 0.00002 -0.00002 0.00000 1.79537 A30 1.93537 0.00000 0.00001 0.00001 0.00002 1.93539 A31 1.95379 0.00000 0.00001 0.00000 0.00002 1.95380 A32 1.95377 0.00000 0.00001 -0.00002 -0.00001 1.95376 D1 -3.13353 0.00000 0.00003 -0.00005 -0.00003 -3.13356 D2 0.03382 0.00000 -0.00004 0.00002 -0.00002 0.03380 D3 -0.00013 0.00000 -0.00005 0.00003 -0.00002 -0.00016 D4 -3.11597 0.00000 -0.00012 0.00010 -0.00002 -3.11598 D5 -3.01426 0.00000 -0.00021 0.00027 0.00007 -3.01419 D6 0.12337 0.00000 -0.00027 0.00018 -0.00009 0.12328 D7 0.13496 0.00000 -0.00013 0.00020 0.00006 0.13503 D8 -3.01059 0.00000 -0.00019 0.00010 -0.00009 -3.01068 D9 2.26989 0.00000 0.00024 -0.00006 0.00018 2.27006 D10 -0.89186 0.00000 0.00030 -0.00014 0.00015 -0.89171 D11 -0.84745 0.00000 0.00017 0.00001 0.00018 -0.84727 D12 2.27399 0.00000 0.00023 -0.00008 0.00016 2.27414 D13 -3.12573 0.00000 -0.00010 0.00011 0.00001 -3.12572 D14 -0.02034 0.00000 -0.00007 0.00003 -0.00005 -0.02039 D15 -0.00546 0.00000 -0.00004 0.00001 -0.00002 -0.00548 D16 3.09993 0.00000 -0.00001 -0.00007 -0.00007 3.09986 D17 -1.83329 0.00000 0.00006 -0.00015 -0.00009 -1.83338 D18 1.34885 0.00000 0.00006 -0.00015 -0.00009 1.34876 D19 1.27506 0.00000 0.00009 -0.00022 -0.00014 1.27493 D20 -1.82599 0.00000 0.00008 -0.00022 -0.00014 -1.82612 D21 3.13772 0.00000 -0.00005 0.00007 0.00002 3.13775 D22 0.03349 0.00000 -0.00005 0.00008 0.00003 0.03351 D23 3.13490 0.00000 -0.00020 -0.00014 -0.00034 3.13456 D24 -0.01028 0.00000 -0.00026 -0.00023 -0.00048 -0.01076 D25 -0.70286 0.00000 0.00029 0.00037 0.00066 -0.70220 D26 1.42084 0.00000 0.00026 0.00040 0.00066 1.42149 D27 -2.79281 0.00000 0.00027 0.00036 0.00063 -2.79218 D28 0.93155 0.00000 -0.00424 -0.00156 -0.00579 0.92576 D29 3.01498 0.00000 -0.00413 -0.00151 -0.00565 3.00933 D30 -1.19104 0.00000 -0.00426 -0.00153 -0.00579 -1.19683 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010803 0.001800 NO RMS Displacement 0.002200 0.001200 NO Predicted change in Energy=-1.648486D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581435 0.665375 -0.446556 2 1 0 -0.152391 -0.173617 -1.013699 3 6 0 0.121543 1.750653 -0.102074 4 1 0 -0.335030 2.570702 0.472592 5 6 0 1.525957 1.962870 -0.474876 6 1 0 1.722310 2.946585 -0.925088 7 6 0 2.526204 1.096988 -0.291991 8 1 0 3.557606 1.326811 -0.582041 9 6 0 2.391867 -0.233256 0.348731 10 6 0 -2.001891 0.527462 -0.066441 11 8 0 -2.747166 1.331833 0.445185 12 8 0 2.736422 -0.578382 1.452123 13 8 0 1.826149 -1.111033 -0.552998 14 8 0 -2.423367 -0.744086 -0.397807 15 6 0 -3.804695 -1.069471 -0.087082 16 1 0 -4.473433 -0.316209 -0.516779 17 1 0 -3.931673 -2.048782 -0.559854 18 1 0 -3.925712 -1.118809 0.999445 19 6 0 1.619582 -2.477134 -0.100672 20 1 0 2.470688 -2.819881 0.497978 21 1 0 0.694363 -2.506824 0.483460 22 1 0 1.528914 -3.033709 -1.039300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099835 0.000000 3 C 1.338160 2.146838 0.000000 4 H 2.129746 3.126292 1.100536 0.000000 5 C 2.474953 2.769793 1.468467 2.174954 0.000000 6 H 3.277217 3.641155 2.161032 2.515441 1.099518 7 C 3.141273 3.051257 2.499148 3.308032 1.335549 8 H 4.193746 4.025132 3.495217 4.220442 2.131585 9 C 3.206329 2.886698 3.048523 3.913246 2.500220 10 C 1.476890 2.193048 2.450803 2.691433 3.830525 11 O 2.435110 3.335802 2.950321 2.711817 4.416367 12 O 4.019961 3.819601 3.831126 4.506665 3.411233 13 O 2.993896 2.237323 3.361289 4.390638 3.089514 14 O 2.319844 2.421176 3.575996 4.013299 4.788602 15 C 3.678087 3.873048 4.834115 5.059908 6.145024 16 H 4.014485 4.351858 5.055462 5.141934 6.417837 17 H 4.313187 4.243253 5.574390 5.944865 6.773942 18 H 4.056899 4.379965 5.082069 5.175236 6.433589 19 C 3.852204 3.046260 4.485343 5.443325 4.456728 20 H 4.728066 4.020998 5.173811 6.077095 4.971284 21 H 3.543366 2.898679 4.335561 5.180834 4.646302 22 H 4.299784 3.317766 5.074367 6.096681 5.028358 6 7 8 9 10 6 H 0.000000 7 C 2.113780 0.000000 8 H 2.471773 1.095781 0.000000 9 C 3.490317 1.482607 2.158493 0.000000 10 C 4.523174 4.569341 5.640284 4.478411 0.000000 11 O 4.945836 5.329823 6.387908 5.372939 1.210045 12 O 4.370921 2.427548 2.905499 1.206359 5.097110 13 O 4.075966 2.331000 2.990296 1.379727 4.192289 14 O 5.575457 5.281951 6.332030 4.899464 1.379957 15 C 6.883222 6.694462 7.758262 6.267900 2.408469 16 H 7.014255 7.144409 8.197643 6.920140 2.650114 17 H 7.553450 7.188310 8.214890 6.641447 3.256463 18 H 7.220209 6.942967 8.030081 6.412444 2.747255 19 C 5.486979 3.692278 4.296236 2.415238 4.705724 20 H 5.986428 3.996123 4.420734 2.592126 5.614912 21 H 5.725413 4.116362 4.902062 2.840561 4.096226 22 H 5.984510 4.314593 4.831026 3.242507 5.108324 11 12 13 14 15 11 O 0.000000 12 O 5.893436 0.000000 13 O 5.280073 2.265574 0.000000 14 O 2.263828 5.483897 4.268152 0.000000 15 C 2.677299 6.737695 5.650239 1.452753 0.000000 16 H 2.573211 7.478457 6.349629 2.097618 1.095105 17 H 3.720445 7.118541 5.833689 2.000869 1.094846 18 H 2.775215 6.699329 5.957688 2.085610 1.094358 19 C 5.820196 2.695137 1.453788 4.408762 5.603970 20 H 6.668247 2.450576 2.107164 5.391023 6.541151 21 H 5.155664 2.971061 2.074468 3.688376 4.757418 22 H 6.288601 3.700526 2.005372 4.612419 5.763014 16 17 18 19 20 16 H 0.000000 17 H 1.815811 0.000000 18 H 1.800861 1.815571 0.000000 19 C 6.478239 5.586660 5.814258 0.000000 20 H 7.451102 6.534817 6.637699 1.095554 0.000000 21 H 5.701350 4.764296 4.851589 1.094588 1.803759 22 H 6.609539 5.569377 6.129948 1.094997 1.815457 21 22 21 H 0.000000 22 H 1.814630 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653926 -0.664211 -0.378352 2 1 0 0.220759 0.141442 -0.989029 3 6 0 -0.026366 -1.761451 -0.026304 4 1 0 0.433369 -2.547007 0.592343 5 6 0 -1.406929 -2.033006 -0.446662 6 1 0 -1.552642 -3.036499 -0.871761 7 6 0 -2.441585 -1.196391 -0.331535 8 1 0 -3.452390 -1.470222 -0.654066 9 6 0 -2.376835 0.157132 0.270051 10 6 0 2.052652 -0.466104 0.052371 11 8 0 2.802723 -1.228141 0.618852 12 8 0 -2.776634 0.524814 1.347211 13 8 0 -1.804393 1.024911 -0.637097 14 8 0 2.445187 0.808028 -0.303699 15 6 0 3.801480 1.189892 0.050052 16 1 0 4.511309 0.446725 -0.328233 17 1 0 3.915186 2.157623 -0.449201 18 1 0 3.877006 1.277438 1.138285 19 6 0 -1.661108 2.410793 -0.222007 20 1 0 -2.546391 2.742981 0.331313 21 1 0 -0.761609 2.490329 0.396619 22 1 0 -1.551057 2.940369 -1.174087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4143267 0.5301220 0.4215129 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 410.4679405377 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 0.000007 0.000005 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) = -0.224978562123 A.U. after 9 cycles NFock= 8 Conv=0.90D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010383 -0.000001500 -0.000001844 2 1 0.000001770 -0.000002644 -0.000000434 3 6 -0.000001574 0.000005234 0.000000850 4 1 0.000000238 -0.000000467 0.000001387 5 6 0.000000279 0.000005057 -0.000000595 6 1 -0.000000607 0.000000253 -0.000000881 7 6 0.000008361 0.000000138 0.000001406 8 1 0.000000041 -0.000000831 -0.000000145 9 6 -0.000005227 -0.000010870 -0.000006870 10 6 0.000007490 0.000002963 0.000000882 11 8 -0.000001834 -0.000001555 -0.000000410 12 8 0.000001210 0.000001566 0.000002269 13 8 0.000003247 0.000003189 0.000004431 14 8 -0.000001755 0.000001422 0.000001243 15 6 0.000001596 -0.000008995 -0.000003171 16 1 -0.000000877 0.000002642 0.000001212 17 1 -0.000001062 0.000000182 -0.000000067 18 1 -0.000000904 0.000002748 0.000000876 19 6 0.000000909 -0.000002133 0.000001898 20 1 -0.000000745 0.000002113 -0.000000679 21 1 0.000000342 0.000001065 -0.000000535 22 1 -0.000000515 0.000000424 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010870 RMS 0.000003273 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 0.000009301 RMS 0.000002268 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 Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.30D-08 DEPred=-1.65D-08 R= 7.92D-01 Trust test= 7.92D-01 RLast= 1.01D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 ITU= 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00009 0.00027 0.00136 0.00217 0.00478 Eigenvalues --- 0.01336 0.01931 0.01990 0.02074 0.02303 Eigenvalues --- 0.02702 0.02870 0.03132 0.05289 0.05468 Eigenvalues --- 0.08431 0.10283 0.10717 0.10907 0.13477 Eigenvalues --- 0.15320 0.15686 0.15786 0.15881 0.16021 Eigenvalues --- 0.16055 0.16142 0.16252 0.16469 0.17579 Eigenvalues --- 0.20548 0.21545 0.21987 0.22657 0.24488 Eigenvalues --- 0.24824 0.25063 0.26718 0.28713 0.32989 Eigenvalues --- 0.33792 0.33947 0.33989 0.34069 0.34141 Eigenvalues --- 0.34172 0.34324 0.34350 0.34398 0.34657 Eigenvalues --- 0.35044 0.37878 0.39041 0.39776 0.48735 Eigenvalues --- 0.52229 0.59548 0.65230 0.87716 1.00715 Eigenvalue 1 is 8.70D-05 Eigenvector: D28 D30 D29 D25 D26 1 -0.57878 -0.57670 -0.56167 0.06332 0.06265 D27 A23 D24 A21 D23 1 0.06184 -0.03755 -0.03289 0.03182 -0.02453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-7.08294156D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.92181 0.05110 0.08108 -0.09655 0.04256 Iteration 1 RMS(Cart)= 0.00029328 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07839 0.00000 0.00000 0.00001 0.00001 2.07840 R2 2.52876 0.00001 0.00000 0.00001 0.00001 2.52877 R3 2.79092 0.00000 0.00000 -0.00001 -0.00001 2.79090 R4 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 R5 2.77500 0.00001 0.00001 0.00001 0.00002 2.77502 R6 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 R7 2.52382 0.00001 0.00000 0.00001 0.00001 2.52383 R8 2.07073 0.00000 0.00000 0.00000 0.00000 2.07072 R9 2.80172 0.00000 0.00000 0.00001 0.00001 2.80173 R10 2.27969 0.00000 0.00000 0.00000 0.00000 2.27969 R11 2.60731 -0.00001 0.00000 -0.00002 -0.00002 2.60729 R12 2.28665 0.00000 0.00000 0.00000 0.00000 2.28665 R13 2.60774 0.00000 0.00001 0.00001 0.00001 2.60775 R14 2.74726 0.00000 0.00000 0.00000 0.00000 2.74726 R15 2.74531 0.00000 0.00000 0.00000 0.00000 2.74530 R16 2.06945 0.00000 -0.00001 0.00001 0.00000 2.06945 R17 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 R18 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 R19 2.07030 0.00000 0.00000 0.00000 0.00000 2.07029 R20 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06925 A1 2.14897 0.00000 0.00000 -0.00001 -0.00001 2.14895 A2 2.02270 0.00000 -0.00001 0.00000 -0.00001 2.02269 A3 2.11150 0.00000 0.00001 0.00001 0.00002 2.11152 A4 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A5 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A6 2.00606 0.00000 0.00000 0.00000 0.00000 2.00606 A7 1.98672 0.00000 0.00000 -0.00001 0.00000 1.98672 A8 2.19915 0.00000 -0.00001 0.00001 0.00000 2.19915 A9 2.09714 0.00000 0.00000 0.00000 0.00001 2.09714 A10 2.13260 0.00000 0.00001 0.00000 0.00001 2.13261 A11 2.18099 0.00000 -0.00002 0.00001 -0.00001 2.18098 A12 1.96910 0.00000 0.00001 -0.00001 0.00000 1.96910 A13 2.24731 0.00000 0.00000 -0.00002 -0.00002 2.24729 A14 1.90237 0.00000 -0.00001 0.00002 0.00001 1.90238 A15 2.13279 0.00000 0.00000 0.00001 0.00001 2.13280 A16 2.26415 0.00000 0.00001 0.00002 0.00002 2.26417 A17 1.89441 0.00000 0.00000 -0.00001 0.00000 1.89441 A18 2.12461 0.00000 -0.00001 -0.00001 -0.00002 2.12459 A19 2.04063 0.00000 -0.00001 0.00000 -0.00001 2.04062 A20 2.03245 0.00000 -0.00001 0.00002 0.00000 2.03246 A21 1.92053 0.00000 -0.00005 0.00000 -0.00005 1.92048 A22 1.79083 0.00000 -0.00001 0.00002 0.00001 1.79084 A23 1.90456 0.00000 0.00006 -0.00001 0.00005 1.90460 A24 1.95519 0.00000 0.00000 0.00001 0.00001 1.95520 A25 1.93163 0.00000 0.00000 -0.00002 -0.00003 1.93160 A26 1.95581 0.00000 0.00000 0.00001 0.00001 1.95583 A27 1.93223 0.00000 -0.00001 0.00000 -0.00001 1.93222 A28 1.88771 0.00000 0.00001 -0.00003 -0.00002 1.88769 A29 1.79537 0.00000 0.00000 0.00000 0.00000 1.79537 A30 1.93539 0.00000 0.00000 0.00001 0.00001 1.93540 A31 1.95380 0.00000 0.00001 0.00001 0.00001 1.95382 A32 1.95376 0.00000 0.00000 0.00000 0.00000 1.95376 D1 -3.13356 0.00000 0.00001 0.00005 0.00005 -3.13351 D2 0.03380 0.00000 0.00000 0.00002 0.00002 0.03382 D3 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D4 -3.11598 0.00000 -0.00001 -0.00003 -0.00004 -3.11602 D5 -3.01419 0.00000 0.00001 0.00002 0.00003 -3.01416 D6 0.12328 0.00000 0.00003 0.00001 0.00004 0.12332 D7 0.13503 0.00000 0.00002 0.00007 0.00009 0.13511 D8 -3.01068 0.00000 0.00004 0.00005 0.00009 -3.01060 D9 2.27006 0.00000 0.00002 -0.00008 -0.00006 2.27000 D10 -0.89171 0.00000 0.00003 -0.00007 -0.00004 -0.89175 D11 -0.84727 0.00000 0.00001 -0.00010 -0.00009 -0.84736 D12 2.27414 0.00000 0.00002 -0.00010 -0.00007 2.27407 D13 -3.12572 0.00000 -0.00003 0.00001 -0.00002 -3.12574 D14 -0.02039 0.00000 -0.00002 0.00002 0.00000 -0.02039 D15 -0.00548 0.00000 -0.00001 0.00002 0.00000 -0.00547 D16 3.09986 0.00000 0.00000 0.00002 0.00002 3.09987 D17 -1.83338 0.00000 0.00016 -0.00012 0.00004 -1.83334 D18 1.34876 0.00000 0.00014 -0.00012 0.00003 1.34879 D19 1.27493 0.00000 0.00017 -0.00012 0.00005 1.27498 D20 -1.82612 0.00000 0.00016 -0.00012 0.00004 -1.82608 D21 3.13775 0.00000 0.00000 0.00003 0.00003 3.13778 D22 0.03351 0.00000 -0.00001 0.00003 0.00002 0.03354 D23 3.13456 0.00000 0.00004 0.00002 0.00006 3.13462 D24 -0.01076 0.00000 0.00006 0.00001 0.00007 -0.01069 D25 -0.70220 0.00000 -0.00019 0.00027 0.00008 -0.70212 D26 1.42149 0.00000 -0.00019 0.00027 0.00008 1.42157 D27 -2.79218 0.00000 -0.00018 0.00026 0.00007 -2.79211 D28 0.92576 0.00000 0.00089 -0.00016 0.00073 0.92649 D29 3.00933 0.00000 0.00086 -0.00014 0.00072 3.01005 D30 -1.19683 0.00000 0.00089 -0.00012 0.00077 -1.19607 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001362 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-9.618774D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0998 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3382 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4769 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1005 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4685 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3355 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0958 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4826 -DE/DX = 0.0 ! ! R10 R(9,12) 1.2064 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3797 -DE/DX = 0.0 ! ! R12 R(10,11) 1.21 -DE/DX = 0.0 ! ! R13 R(10,14) 1.38 -DE/DX = 0.0 ! ! R14 R(13,19) 1.4538 -DE/DX = 0.0 ! ! R15 R(14,15) 1.4528 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0951 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0948 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0944 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0956 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0946 -DE/DX = 0.0 ! ! R21 R(19,22) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.1266 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.892 -DE/DX = 0.0 ! ! A3 A(3,1,10) 120.9798 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.3861 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.6603 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.9387 -DE/DX = 0.0 ! ! A7 A(3,5,6) 113.8308 -DE/DX = 0.0 ! ! A8 A(3,5,7) 126.002 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.1572 -DE/DX = 0.0 ! ! A10 A(5,7,8) 122.189 -DE/DX = 0.0 ! ! A11 A(5,7,9) 124.9614 -DE/DX = 0.0 ! ! A12 A(8,7,9) 112.8212 -DE/DX = 0.0 ! ! A13 A(7,9,12) 128.7617 -DE/DX = 0.0 ! ! A14 A(7,9,13) 108.9975 -DE/DX = 0.0 ! ! A15 A(12,9,13) 122.1998 -DE/DX = 0.0 ! ! A16 A(1,10,11) 129.7263 -DE/DX = 0.0 ! ! A17 A(1,10,14) 108.5419 -DE/DX = 0.0 ! ! A18 A(11,10,14) 121.7314 -DE/DX = 0.0 ! ! A19 A(9,13,19) 116.9194 -DE/DX = 0.0 ! ! A20 A(10,14,15) 116.451 -DE/DX = 0.0 ! ! A21 A(14,15,16) 110.0385 -DE/DX = 0.0 ! ! A22 A(14,15,17) 102.6068 -DE/DX = 0.0 ! ! A23 A(14,15,18) 109.1232 -DE/DX = 0.0 ! ! A24 A(16,15,17) 112.0243 -DE/DX = 0.0 ! ! A25 A(16,15,18) 110.6743 -DE/DX = 0.0 ! ! A26 A(17,15,18) 112.0598 -DE/DX = 0.0 ! ! A27 A(13,19,20) 110.7085 -DE/DX = 0.0 ! ! A28 A(13,19,21) 108.1575 -DE/DX = 0.0 ! ! A29 A(13,19,22) 102.8671 -DE/DX = 0.0 ! ! A30 A(20,19,21) 110.8897 -DE/DX = 0.0 ! ! A31 A(20,19,22) 111.9446 -DE/DX = 0.0 ! ! A32 A(21,19,22) 111.9421 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.5397 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 1.9367 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -0.0091 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -178.5328 -DE/DX = 0.0 ! ! D5 D(2,1,10,11) -172.7005 -DE/DX = 0.0 ! ! D6 D(2,1,10,14) 7.0635 -DE/DX = 0.0 ! ! D7 D(3,1,10,11) 7.7365 -DE/DX = 0.0 ! ! D8 D(3,1,10,14) -172.4995 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 130.0651 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -51.0911 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -48.545 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 130.2988 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -179.0906 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) -1.1681 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) -0.3138 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) 177.6087 -DE/DX = 0.0 ! ! D17 D(5,7,9,12) -105.0447 -DE/DX = 0.0 ! ! D18 D(5,7,9,13) 77.2783 -DE/DX = 0.0 ! ! D19 D(8,7,9,12) 73.0478 -DE/DX = 0.0 ! ! D20 D(8,7,9,13) -104.6292 -DE/DX = 0.0 ! ! D21 D(7,9,13,19) 179.7797 -DE/DX = 0.0 ! ! D22 D(12,9,13,19) 1.9203 -DE/DX = 0.0 ! ! D23 D(1,10,14,15) 179.597 -DE/DX = 0.0 ! ! D24 D(11,10,14,15) -0.6164 -DE/DX = 0.0 ! ! D25 D(9,13,19,20) -40.2333 -DE/DX = 0.0 ! ! D26 D(9,13,19,21) 81.4456 -DE/DX = 0.0 ! ! D27 D(9,13,19,22) -159.9801 -DE/DX = 0.0 ! ! D28 D(10,14,15,16) 53.0421 -DE/DX = 0.0 ! ! D29 D(10,14,15,17) 172.422 -DE/DX = 0.0 ! ! D30 D(10,14,15,18) -68.5736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581435 0.665375 -0.446556 2 1 0 -0.152391 -0.173617 -1.013699 3 6 0 0.121543 1.750653 -0.102074 4 1 0 -0.335030 2.570702 0.472592 5 6 0 1.525957 1.962870 -0.474876 6 1 0 1.722310 2.946585 -0.925088 7 6 0 2.526204 1.096988 -0.291991 8 1 0 3.557606 1.326811 -0.582041 9 6 0 2.391867 -0.233256 0.348731 10 6 0 -2.001891 0.527462 -0.066441 11 8 0 -2.747166 1.331833 0.445185 12 8 0 2.736422 -0.578382 1.452123 13 8 0 1.826149 -1.111033 -0.552998 14 8 0 -2.423367 -0.744086 -0.397807 15 6 0 -3.804695 -1.069471 -0.087082 16 1 0 -4.473433 -0.316209 -0.516779 17 1 0 -3.931673 -2.048782 -0.559854 18 1 0 -3.925712 -1.118809 0.999445 19 6 0 1.619582 -2.477134 -0.100672 20 1 0 2.470688 -2.819881 0.497978 21 1 0 0.694363 -2.506824 0.483460 22 1 0 1.528914 -3.033709 -1.039300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099835 0.000000 3 C 1.338160 2.146838 0.000000 4 H 2.129746 3.126292 1.100536 0.000000 5 C 2.474953 2.769793 1.468467 2.174954 0.000000 6 H 3.277217 3.641155 2.161032 2.515441 1.099518 7 C 3.141273 3.051257 2.499148 3.308032 1.335549 8 H 4.193746 4.025132 3.495217 4.220442 2.131585 9 C 3.206329 2.886698 3.048523 3.913246 2.500220 10 C 1.476890 2.193048 2.450803 2.691433 3.830525 11 O 2.435110 3.335802 2.950321 2.711817 4.416367 12 O 4.019961 3.819601 3.831126 4.506665 3.411233 13 O 2.993896 2.237323 3.361289 4.390638 3.089514 14 O 2.319844 2.421176 3.575996 4.013299 4.788602 15 C 3.678087 3.873048 4.834115 5.059908 6.145024 16 H 4.014485 4.351858 5.055462 5.141934 6.417837 17 H 4.313187 4.243253 5.574390 5.944865 6.773942 18 H 4.056899 4.379965 5.082069 5.175236 6.433589 19 C 3.852204 3.046260 4.485343 5.443325 4.456728 20 H 4.728066 4.020998 5.173811 6.077095 4.971284 21 H 3.543366 2.898679 4.335561 5.180834 4.646302 22 H 4.299784 3.317766 5.074367 6.096681 5.028358 6 7 8 9 10 6 H 0.000000 7 C 2.113780 0.000000 8 H 2.471773 1.095781 0.000000 9 C 3.490317 1.482607 2.158493 0.000000 10 C 4.523174 4.569341 5.640284 4.478411 0.000000 11 O 4.945836 5.329823 6.387908 5.372939 1.210045 12 O 4.370921 2.427548 2.905499 1.206359 5.097110 13 O 4.075966 2.331000 2.990296 1.379727 4.192289 14 O 5.575457 5.281951 6.332030 4.899464 1.379957 15 C 6.883222 6.694462 7.758262 6.267900 2.408469 16 H 7.014255 7.144409 8.197643 6.920140 2.650114 17 H 7.553450 7.188310 8.214890 6.641447 3.256463 18 H 7.220209 6.942967 8.030081 6.412444 2.747255 19 C 5.486979 3.692278 4.296236 2.415238 4.705724 20 H 5.986428 3.996123 4.420734 2.592126 5.614912 21 H 5.725413 4.116362 4.902062 2.840561 4.096226 22 H 5.984510 4.314593 4.831026 3.242507 5.108324 11 12 13 14 15 11 O 0.000000 12 O 5.893436 0.000000 13 O 5.280073 2.265574 0.000000 14 O 2.263828 5.483897 4.268152 0.000000 15 C 2.677299 6.737695 5.650239 1.452753 0.000000 16 H 2.573211 7.478457 6.349629 2.097618 1.095105 17 H 3.720445 7.118541 5.833689 2.000869 1.094846 18 H 2.775215 6.699329 5.957688 2.085610 1.094358 19 C 5.820196 2.695137 1.453788 4.408762 5.603970 20 H 6.668247 2.450576 2.107164 5.391023 6.541151 21 H 5.155664 2.971061 2.074468 3.688376 4.757418 22 H 6.288601 3.700526 2.005372 4.612419 5.763014 16 17 18 19 20 16 H 0.000000 17 H 1.815811 0.000000 18 H 1.800861 1.815571 0.000000 19 C 6.478239 5.586660 5.814258 0.000000 20 H 7.451102 6.534817 6.637699 1.095554 0.000000 21 H 5.701350 4.764296 4.851589 1.094588 1.803759 22 H 6.609539 5.569377 6.129948 1.094997 1.815457 21 22 21 H 0.000000 22 H 1.814630 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653926 -0.664211 -0.378352 2 1 0 0.220759 0.141442 -0.989029 3 6 0 -0.026366 -1.761451 -0.026304 4 1 0 0.433369 -2.547007 0.592343 5 6 0 -1.406929 -2.033006 -0.446662 6 1 0 -1.552642 -3.036499 -0.871761 7 6 0 -2.441585 -1.196391 -0.331535 8 1 0 -3.452390 -1.470222 -0.654066 9 6 0 -2.376835 0.157132 0.270051 10 6 0 2.052652 -0.466104 0.052371 11 8 0 2.802723 -1.228141 0.618852 12 8 0 -2.776634 0.524814 1.347211 13 8 0 -1.804393 1.024911 -0.637097 14 8 0 2.445187 0.808028 -0.303699 15 6 0 3.801480 1.189892 0.050052 16 1 0 4.511309 0.446725 -0.328233 17 1 0 3.915186 2.157623 -0.449201 18 1 0 3.877006 1.277438 1.138285 19 6 0 -1.661108 2.410793 -0.222007 20 1 0 -2.546391 2.742981 0.331313 21 1 0 -0.761609 2.490329 0.396619 22 1 0 -1.551057 2.940369 -1.174087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4143267 0.5301220 0.4215129 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18878 -1.18248 -1.12635 -1.12271 -1.08154 Alpha occ. eigenvalues -- -1.02193 -0.96714 -0.93702 -0.87087 -0.81590 Alpha occ. eigenvalues -- -0.75229 -0.70775 -0.67875 -0.63917 -0.63376 Alpha occ. eigenvalues -- -0.61647 -0.61559 -0.60649 -0.58893 -0.55448 Alpha occ. eigenvalues -- -0.53519 -0.53244 -0.52273 -0.51832 -0.49778 Alpha occ. eigenvalues -- -0.48423 -0.47367 -0.44407 -0.42171 -0.41943 Alpha occ. eigenvalues -- -0.41150 -0.40754 -0.39678 Alpha virt. eigenvalues -- -0.03487 0.00321 0.02056 0.04190 0.04565 Alpha virt. eigenvalues -- 0.04933 0.10069 0.10645 0.12236 0.12541 Alpha virt. eigenvalues -- 0.13498 0.15811 0.16290 0.16940 0.17197 Alpha virt. eigenvalues -- 0.18312 0.18458 0.18857 0.18963 0.19041 Alpha virt. eigenvalues -- 0.19127 0.19162 0.20461 0.20540 0.21082 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18878 -1.18248 -1.12635 -1.12271 -1.08154 1 1 C 1S 0.01230 0.11842 0.05821 -0.00114 0.33884 2 1PX -0.00754 0.08728 -0.01798 0.03000 -0.07385 3 1PY -0.00077 -0.01500 -0.00596 0.06253 -0.09577 4 1PZ 0.00129 0.03975 0.00095 -0.01719 0.03033 5 2 H 1S 0.00971 0.02655 0.03793 0.02045 0.12461 6 3 C 1S 0.01604 0.05464 0.06407 -0.06215 0.44812 7 1PX -0.00838 0.03764 -0.01199 -0.00638 -0.06322 8 1PY 0.00719 0.02092 0.01650 -0.00369 0.06843 9 1PZ -0.00056 0.00211 -0.01033 0.00099 -0.05288 10 4 H 1S 0.00371 0.02982 0.01848 -0.02904 0.15132 11 5 C 1S 0.02660 0.00362 0.07297 -0.03711 0.48037 12 1PX -0.01033 0.00773 0.00057 -0.00924 0.01276 13 1PY 0.02440 0.00213 0.02892 -0.00614 0.10191 14 1PZ 0.01240 0.00161 -0.00034 -0.00420 0.03617 15 6 H 1S 0.00287 0.00093 0.02118 -0.01289 0.16584 16 7 C 1S 0.10660 -0.00058 0.07886 -0.02177 0.39062 17 1PX -0.00162 0.00161 0.03890 -0.01032 0.13099 18 1PY 0.07973 0.00084 0.02869 0.00355 -0.05229 19 1PZ 0.05250 0.00033 -0.02266 -0.00010 0.00588 20 8 H 1S 0.03666 -0.00076 0.01960 -0.00604 0.12534 21 9 C 1S 0.49926 0.00142 0.09699 -0.00730 0.11584 22 1PX -0.07474 0.00126 0.16187 -0.00465 0.01681 23 1PY 0.13796 0.00067 0.10867 0.00520 -0.16024 24 1PZ 0.23094 -0.00059 -0.30718 0.00929 -0.05264 25 10 C 1S 0.00016 0.50206 0.01047 0.06748 0.08147 26 1PX -0.00371 0.20637 -0.02028 -0.00306 -0.12453 27 1PY 0.00075 -0.12524 0.01019 0.33838 0.02540 28 1PZ -0.00115 0.12328 -0.01057 -0.13349 -0.05200 29 11 O 1S -0.00371 0.64422 -0.02506 -0.33666 -0.11921 30 1PX 0.00034 -0.19878 0.00116 0.09451 -0.01235 31 1PY -0.00108 0.22270 -0.00430 -0.00589 -0.02062 32 1PZ 0.00067 -0.15817 0.00233 0.03586 0.00475 33 12 O 1S 0.65614 0.00016 -0.34129 0.01056 -0.06183 34 1PX 0.11600 0.00039 -0.00643 0.00006 0.00159 35 1PY -0.08888 0.00012 0.07441 0.00014 -0.04226 36 1PZ -0.30668 -0.00034 0.05195 -0.00119 -0.00373 37 13 O 1S 0.24051 0.00386 0.75547 -0.00995 -0.15442 38 1PX -0.06486 0.00042 -0.05385 0.00254 0.00105 39 1PY -0.01707 0.00003 0.02474 0.00404 -0.11835 40 1PZ 0.14445 0.00087 0.15416 -0.00251 -0.02592 41 14 O 1S -0.00066 0.25765 0.01469 0.76163 0.03292 42 1PX -0.00123 0.04440 -0.00618 0.09464 -0.04532 43 1PY 0.00006 -0.14052 -0.00535 -0.11378 -0.03091 44 1PZ -0.00032 0.07139 0.00014 0.08006 -0.00389 45 15 C 1S -0.00092 0.10292 -0.00119 0.25181 -0.03288 46 1PX 0.00034 -0.05889 -0.00159 -0.15978 0.00204 47 1PY 0.00027 -0.05240 -0.00036 -0.06138 0.00102 48 1PZ 0.00006 -0.00177 -0.00036 -0.03512 0.00064 49 16 H 1S -0.00041 0.05117 -0.00080 0.09092 -0.01437 50 17 H 1S -0.00028 0.02463 -0.00053 0.08738 -0.01355 51 18 H 1S -0.00035 0.04569 -0.00064 0.09088 -0.01371 52 19 C 1S 0.09586 0.00159 0.23865 0.00063 -0.13283 53 1PX -0.02262 0.00016 -0.02299 0.00076 0.01020 54 1PY -0.06952 -0.00094 -0.16591 0.00143 0.05045 55 1PZ 0.01383 -0.00011 -0.03246 0.00018 0.01472 56 20 H 1S 0.05251 0.00053 0.08557 0.00024 -0.05256 57 21 H 1S 0.03875 0.00098 0.08618 0.00110 -0.04752 58 22 H 1S 0.02310 0.00059 0.08213 0.00054 -0.05181 6 7 8 9 10 O O O O O Eigenvalues -- -1.02193 -0.96714 -0.93702 -0.87087 -0.81590 1 1 C 1S 0.44363 -0.04131 -0.17931 0.23029 -0.03794 2 1PX 0.05489 -0.13592 0.07655 0.11183 -0.19073 3 1PY -0.04503 -0.11385 0.10582 0.07429 -0.15126 4 1PZ 0.04392 0.00281 -0.02557 0.01172 0.01796 5 2 H 1S 0.15462 -0.03280 -0.04549 0.10194 -0.04032 6 3 C 1S 0.25244 0.24425 -0.19701 -0.19386 0.23349 7 1PX 0.15662 -0.07018 -0.11015 0.15458 0.05175 8 1PY 0.10927 -0.03985 -0.07056 0.14693 0.01820 9 1PZ -0.01574 -0.01932 0.00335 0.00665 0.02232 10 4 H 1S 0.10060 0.10220 -0.08307 -0.10540 0.11570 11 5 C 1S -0.19640 0.22044 0.21232 -0.24414 -0.20990 12 1PX 0.17049 0.09487 -0.15895 -0.16808 0.18552 13 1PY -0.05731 -0.03933 0.00967 0.10968 0.06022 14 1PZ 0.00158 0.01420 -0.01319 -0.00715 0.06275 15 6 H 1S -0.07294 0.10648 0.10300 -0.14878 -0.15167 16 7 C 1S -0.37930 -0.09381 0.23231 0.25703 -0.04857 17 1PX -0.03486 0.06648 0.03096 -0.11264 -0.05506 18 1PY -0.00657 -0.14768 -0.13575 0.13832 0.26535 19 1PZ -0.00599 -0.02235 -0.02121 0.03652 0.09192 20 8 H 1S -0.15030 -0.04779 0.10998 0.14389 -0.04616 21 9 C 1S -0.18791 -0.21941 -0.08963 0.17449 0.25856 22 1PX -0.01827 -0.03183 -0.04773 -0.04028 0.00806 23 1PY 0.13021 0.04536 -0.08656 -0.18115 -0.08217 24 1PZ 0.12309 0.14416 0.07041 -0.06262 -0.08510 25 10 C 1S 0.22744 -0.20117 0.08651 0.14984 -0.24676 26 1PX -0.22217 0.06986 0.05599 -0.15800 0.09464 27 1PY 0.04253 -0.09607 0.10661 -0.04787 -0.03421 28 1PZ -0.09553 0.06470 -0.02393 -0.03833 0.05539 29 11 O 1S -0.18425 0.08150 0.00871 -0.12720 0.18480 30 1PX -0.05375 0.03499 0.00289 -0.06210 0.07126 31 1PY -0.01343 -0.02972 0.03718 0.00889 -0.07910 32 1PZ -0.01317 0.02488 -0.01440 -0.02665 0.06138 33 12 O 1S 0.12090 0.11829 0.02208 -0.16153 -0.23223 34 1PX 0.00030 -0.00795 -0.01574 -0.00388 0.03723 35 1PY 0.03895 0.02944 -0.01085 -0.06620 -0.05104 36 1PZ 0.02389 0.04922 0.02945 -0.05581 -0.12446 37 13 O 1S 0.01198 -0.05678 -0.12461 -0.20585 -0.23052 38 1PX 0.05226 0.08238 0.06420 -0.00420 -0.07430 39 1PY 0.15989 0.28391 0.24090 0.02416 -0.10745 40 1PZ -0.01270 -0.03231 -0.03199 0.01886 0.10570 41 14 O 1S -0.02121 -0.04160 0.11226 -0.21244 0.24815 42 1PX -0.17406 0.22905 -0.18846 0.03307 0.05929 43 1PY -0.11636 0.18144 -0.15522 -0.00071 0.15413 44 1PZ -0.01795 0.01422 -0.00927 0.01322 -0.03571 45 15 C 1S -0.20847 0.37186 -0.38921 0.28810 -0.20723 46 1PX 0.03196 -0.01305 -0.02298 0.10244 -0.15768 47 1PY 0.00137 0.02123 -0.03356 0.03410 -0.00966 48 1PZ 0.01180 -0.01315 0.00449 0.02526 -0.05441 49 16 H 1S -0.08470 0.15581 -0.17006 0.14862 -0.13792 50 17 H 1S -0.09178 0.17734 -0.19239 0.14869 -0.09843 51 18 H 1S -0.08489 0.15903 -0.17392 0.15006 -0.13290 52 19 C 1S 0.16656 0.37498 0.40424 0.28246 0.19694 53 1PX 0.00473 0.00961 0.01361 0.01522 -0.00158 54 1PY -0.02186 -0.00107 0.03715 0.10482 0.13696 55 1PZ -0.01444 -0.02422 -0.01567 0.02599 0.07468 56 20 H 1S 0.06559 0.15644 0.17590 0.14404 0.13364 57 21 H 1S 0.07167 0.16277 0.18312 0.14892 0.11966 58 22 H 1S 0.07446 0.17746 0.19837 0.14644 0.09386 11 12 13 14 15 O O O O O Eigenvalues -- -0.75229 -0.70775 -0.67875 -0.63917 -0.63376 1 1 C 1S 0.23399 -0.21823 0.00617 -0.04554 -0.08185 2 1PX -0.12631 0.10616 0.26045 0.19995 -0.04833 3 1PY -0.00707 -0.22901 -0.09668 0.09307 -0.15046 4 1PZ -0.04006 0.17260 0.11818 0.04838 0.14847 5 2 H 1S 0.14902 -0.27588 -0.14797 -0.02983 -0.13773 6 3 C 1S -0.08212 0.23559 -0.05082 -0.08795 0.01734 7 1PX 0.14861 0.14779 0.19073 -0.10233 0.05320 8 1PY 0.23351 -0.20325 -0.10939 -0.10026 0.13308 9 1PZ -0.04804 0.18290 0.07875 0.05683 0.06099 10 4 H 1S -0.11132 0.29259 0.10333 -0.00214 -0.01996 11 5 C 1S -0.14092 -0.16263 0.05300 0.08250 -0.05721 12 1PX -0.18850 0.04608 -0.17467 0.03102 -0.12614 13 1PY 0.13168 -0.02271 -0.20828 0.00306 0.30151 14 1PZ -0.02565 0.08721 -0.10778 0.09581 0.07195 15 6 H 1S -0.11679 -0.08564 0.18628 0.01291 -0.21872 16 7 C 1S 0.20618 0.16019 0.01430 -0.08950 0.06890 17 1PX -0.09733 -0.24977 -0.13025 0.23521 0.23966 18 1PY -0.07334 0.09632 -0.18092 0.07764 -0.05821 19 1PZ -0.04596 0.05634 -0.13073 0.20106 -0.02041 20 8 H 1S 0.16528 0.18995 0.13062 -0.23349 -0.09446 21 9 C 1S -0.17483 -0.02778 -0.01619 0.11932 -0.10060 22 1PX -0.06562 -0.18138 -0.04691 0.12866 0.24436 23 1PY -0.12727 -0.20894 0.24700 -0.19516 0.01987 24 1PZ 0.04841 0.00035 -0.06945 0.20990 -0.04915 25 10 C 1S -0.20582 0.08841 0.06230 0.09795 0.06890 26 1PX -0.07773 0.04333 -0.22854 -0.17155 0.06392 27 1PY -0.11689 0.00261 -0.22623 -0.16817 -0.06341 28 1PZ 0.01768 0.03630 0.00435 0.01678 0.15440 29 11 O 1S 0.21805 -0.18821 -0.07245 -0.08762 -0.25617 30 1PX 0.04231 -0.09098 -0.21701 -0.22281 -0.19458 31 1PY -0.16000 0.09040 -0.11922 -0.05260 0.20082 32 1PZ 0.07771 -0.05197 -0.03044 -0.04812 -0.05668 33 12 O 1S 0.18253 0.03020 -0.02783 -0.20498 0.23376 34 1PX -0.08173 -0.13167 -0.02562 0.22187 0.08918 35 1PY -0.04166 -0.12888 0.17103 -0.26513 0.13132 36 1PZ 0.14263 0.02975 -0.08165 -0.10818 0.29706 37 13 O 1S 0.19064 0.14932 -0.10090 0.03199 0.00415 38 1PX 0.13299 0.00250 -0.21868 0.27490 0.10890 39 1PY 0.16474 0.21068 -0.07193 0.15739 -0.21433 40 1PZ -0.19763 -0.21635 0.16296 0.00053 0.08001 41 14 O 1S 0.20711 -0.04171 0.13403 0.07398 -0.05018 42 1PX 0.08071 0.03180 0.08650 0.02705 0.19812 43 1PY 0.28172 -0.08978 0.29655 0.23169 0.04492 44 1PZ -0.08165 0.06014 -0.08432 -0.06772 0.16207 45 15 C 1S -0.09169 -0.00830 -0.02851 -0.00449 -0.05167 46 1PX -0.16049 0.00319 -0.15985 -0.10671 -0.17460 47 1PY 0.05130 -0.04190 0.11968 0.14683 -0.05913 48 1PZ -0.08060 0.02395 -0.10566 -0.08783 0.03167 49 16 H 1S -0.10736 0.00750 -0.10770 -0.09231 -0.08363 50 17 H 1S -0.00704 -0.03357 0.06996 0.10001 -0.08364 51 18 H 1S -0.09416 0.00723 -0.08076 -0.05563 -0.01963 52 19 C 1S -0.08508 -0.03805 0.00612 -0.02958 0.03693 53 1PX 0.03445 -0.01822 -0.11535 0.16734 0.08819 54 1PY -0.11453 -0.09313 0.04442 -0.14757 0.09689 55 1PZ -0.12726 -0.16623 0.12519 -0.09712 0.13756 56 20 H 1S -0.11287 -0.07935 0.10909 -0.16694 0.03856 57 21 H 1S -0.06928 -0.09156 -0.01153 0.02928 0.11912 58 22 H 1S -0.00717 0.03803 -0.05907 0.00330 -0.02142 16 17 18 19 20 O O O O O Eigenvalues -- -0.61647 -0.61559 -0.60649 -0.58893 -0.55448 1 1 C 1S 0.03236 0.04868 -0.05545 0.05732 -0.04454 2 1PX -0.11415 -0.12915 0.06546 -0.06821 -0.06980 3 1PY -0.02815 -0.14710 -0.06938 0.05801 0.16167 4 1PZ 0.11408 -0.07600 0.06207 -0.11474 -0.11579 5 2 H 1S -0.01878 -0.00197 -0.07922 0.13376 0.11100 6 3 C 1S 0.01348 -0.01235 0.08602 -0.01554 0.05116 7 1PX 0.07305 0.05430 0.17782 0.06356 -0.28592 8 1PY 0.11831 0.17088 -0.10371 -0.07920 -0.06355 9 1PZ 0.04383 -0.13029 0.17364 -0.06483 -0.06475 10 4 H 1S -0.01338 -0.12224 0.20489 0.02775 -0.04964 11 5 C 1S -0.02263 -0.00427 -0.09913 -0.01547 -0.02454 12 1PX -0.11201 -0.06473 -0.15584 0.06849 0.27693 13 1PY 0.01569 0.03357 0.06947 -0.37024 0.11176 14 1PZ 0.00289 -0.04684 0.07013 -0.16295 0.10635 15 6 H 1S -0.01298 -0.00713 -0.09749 0.26604 -0.14343 16 7 C 1S 0.02218 0.00359 0.10005 -0.02708 0.07289 17 1PX -0.04497 -0.02230 -0.03033 -0.33120 -0.19147 18 1PY -0.14996 -0.10617 -0.13918 0.06105 0.09812 19 1PZ -0.02047 -0.03009 -0.00939 -0.06515 -0.00183 20 8 H 1S 0.06547 0.03737 0.09284 0.19401 0.14968 21 9 C 1S 0.01525 0.02688 -0.04569 0.02536 -0.05740 22 1PX -0.00777 -0.04463 0.21864 0.06973 -0.09431 23 1PY 0.11191 0.09097 0.04772 -0.05472 -0.02158 24 1PZ 0.14304 0.12793 0.09600 0.01058 -0.08896 25 10 C 1S -0.04391 0.00665 -0.06463 -0.01467 0.05770 26 1PX -0.04611 0.22944 -0.00976 0.07080 0.07172 27 1PY 0.17196 -0.11402 0.06512 -0.00892 -0.03405 28 1PZ 0.28548 -0.13969 -0.17498 0.05528 0.03398 29 11 O 1S 0.03555 -0.18787 0.19308 -0.07549 -0.10857 30 1PX -0.00676 0.01945 0.20317 -0.01549 -0.13250 31 1PY 0.11684 0.12343 -0.20151 0.11021 0.14642 32 1PZ 0.29522 -0.29136 0.00925 -0.01819 -0.11032 33 12 O 1S -0.21204 -0.21033 -0.00037 0.01882 0.08204 34 1PX 0.12671 0.09129 0.21945 0.05128 -0.19846 35 1PY -0.00123 -0.01969 0.05201 -0.07716 0.11150 36 1PZ -0.21741 -0.23081 0.09196 0.05011 0.09528 37 13 O 1S -0.09140 -0.07968 -0.05383 0.05090 -0.07272 38 1PX 0.01240 -0.02049 0.23338 0.31346 0.01819 39 1PY 0.24964 0.25200 0.01353 -0.19928 0.17586 40 1PZ 0.19955 0.14376 0.26656 0.02359 0.20967 41 14 O 1S -0.02704 -0.09132 0.05200 -0.06789 0.02159 42 1PX -0.11818 0.36765 -0.17130 0.17216 -0.11077 43 1PY 0.05394 -0.15245 -0.15290 0.01202 0.09674 44 1PZ 0.39593 -0.14507 -0.21899 0.13211 -0.06240 45 15 C 1S -0.00299 -0.05324 0.04081 -0.02802 0.00058 46 1PX -0.08092 -0.07487 0.24081 -0.14140 -0.00285 47 1PY 0.03306 -0.24707 -0.02726 -0.09387 0.27840 48 1PZ 0.32652 -0.20791 -0.09032 0.06377 -0.08027 49 16 H 1S -0.12461 0.09561 0.15940 -0.04946 -0.11123 50 17 H 1S -0.08616 -0.11710 0.05091 -0.10245 0.20275 51 18 H 1S 0.20850 -0.18183 -0.02618 0.01443 -0.03822 52 19 C 1S -0.05786 -0.05120 -0.01867 0.01902 -0.01444 53 1PX -0.03978 -0.06877 0.18055 0.38887 -0.00212 54 1PY -0.22962 -0.20353 -0.14978 0.04061 -0.25594 55 1PZ 0.04865 0.00257 0.20760 0.10391 0.29677 56 20 H 1S -0.04081 -0.03211 -0.06794 -0.15566 0.04379 57 21 H 1S -0.04666 -0.07663 0.15499 0.26792 0.09370 58 22 H 1S -0.13635 -0.10002 -0.16730 -0.00905 -0.28058 21 22 23 24 25 O O O O O Eigenvalues -- 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8 H 1S 0.04536 0.00523 0.14111 0.08663 -0.18713 21 9 C 1S 0.01054 -0.00541 -0.00507 -0.03181 -0.01555 22 1PX -0.03303 -0.03394 0.30993 -0.05675 -0.13392 23 1PY 0.11703 0.00453 -0.05887 0.25541 -0.09991 24 1PZ 0.03444 -0.01406 0.12529 0.02831 0.03674 25 10 C 1S 0.00683 0.00289 -0.00487 0.00269 -0.01361 26 1PX 0.13211 -0.13992 0.11671 0.07046 0.15054 27 1PY 0.06413 0.12649 0.04090 -0.00322 0.11175 28 1PZ 0.11967 0.31349 0.04480 -0.04148 -0.02165 29 11 O 1S -0.09211 0.01628 -0.05594 -0.02364 0.00099 30 1PX -0.09122 -0.14332 0.00975 0.05038 0.21910 31 1PY 0.22705 0.17521 0.17749 0.05453 0.17269 32 1PZ 0.02150 0.49456 -0.03163 -0.11477 -0.04763 33 12 O 1S -0.07376 0.00170 0.00862 -0.08849 -0.04075 34 1PX 0.02696 -0.05648 0.50839 0.00491 -0.21670 35 1PY 0.02551 0.01163 -0.07195 0.23079 -0.21265 36 1PZ -0.18002 -0.01546 0.24342 -0.28229 -0.09811 37 13 O 1S 0.02246 0.00199 -0.00380 -0.01780 0.11857 38 1PX 0.04580 -0.00673 -0.00022 0.00833 0.01988 39 1PY -0.10288 -0.00240 -0.01117 -0.09723 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0.02064 0.01605 57 21 H 1S 0.02239 0.00622 -0.00015 -0.07586 -0.03593 58 22 H 1S 0.04098 0.10312 -0.06668 0.07870 -0.03569 51 52 53 54 55 V V V V V Eigenvalues -- 0.18857 0.18963 0.19041 0.19127 0.19162 1 1 C 1S -0.01421 0.00190 -0.02281 -0.19044 0.08057 2 1PX 0.01685 -0.00534 0.01177 0.08111 -0.06971 3 1PY 0.00777 -0.00496 -0.00299 0.09113 -0.05397 4 1PZ -0.00266 -0.00610 0.00711 -0.01820 0.00214 5 2 H 1S 0.00039 -0.00396 0.02840 0.11817 -0.05521 6 3 C 1S 0.00034 -0.00010 0.02355 0.29094 -0.07649 7 1PX -0.02205 0.00391 0.00711 0.11185 -0.01018 8 1PY 0.04202 -0.00747 -0.00419 0.00617 -0.07664 9 1PZ -0.02566 0.00687 0.00150 0.03304 0.03680 10 4 H 1S 0.04851 -0.00944 -0.02248 -0.25596 -0.00722 11 5 C 1S 0.00780 -0.00061 0.01808 0.22083 -0.04803 12 1PX -0.01670 0.00370 -0.03183 -0.27004 0.06684 13 1PY -0.06012 0.00521 0.01705 -0.10083 0.07035 14 1PZ -0.01997 0.00163 -0.00551 -0.09513 0.03058 15 6 H 1S -0.06134 0.00555 -0.00535 -0.28637 0.10326 16 7 C 1S -0.02424 0.00431 -0.05983 -0.36090 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1S 0.00000 0.00000 0.84232 Gross orbital populations: 1 1 1 C 1S 1.12797 2 1PX 1.01041 3 1PY 1.07135 4 1PZ 1.09588 5 2 H 1S 0.78400 6 3 C 1S 1.11494 7 1PX 0.97216 8 1PY 1.00533 9 1PZ 0.95595 10 4 H 1S 0.82615 11 5 C 1S 1.10881 12 1PX 0.96029 13 1PY 1.04912 14 1PZ 0.94945 15 6 H 1S 0.83474 16 7 C 1S 1.12219 17 1PX 1.09168 18 1PY 0.99960 19 1PZ 1.06940 20 8 H 1S 0.80615 21 9 C 1S 1.08820 22 1PX 0.68087 23 1PY 0.82847 24 1PZ 0.76719 25 10 C 1S 1.08732 26 1PX 0.83903 27 1PY 0.74278 28 1PZ 0.70001 29 11 O 1S 1.85245 30 1PX 1.60082 31 1PY 1.58194 32 1PZ 1.47622 33 12 O 1S 1.85159 34 1PX 1.52025 35 1PY 1.77089 36 1PZ 1.34841 37 13 O 1S 1.85079 38 1PX 1.75124 39 1PY 1.29184 40 1PZ 1.54110 41 14 O 1S 1.85011 42 1PX 1.38815 43 1PY 1.43915 44 1PZ 1.75292 45 15 C 1S 1.10443 46 1PX 0.82507 47 1PY 1.11109 48 1PZ 1.13639 49 16 H 1S 0.84874 50 17 H 1S 0.84370 51 18 H 1S 0.85264 52 19 C 1S 1.10570 53 1PX 1.15350 54 1PY 0.78910 55 1PZ 1.13489 56 20 H 1S 0.84460 57 21 H 1S 0.85052 58 22 H 1S 0.84232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305612 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.784002 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048384 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826154 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.067666 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834736 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 4.282869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.806149 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.364727 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.369137 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.511437 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.491135 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 6.434978 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.430326 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.176979 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848741 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843700 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852644 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 4.183186 0.000000 0.000000 0.000000 20 H 0.000000 0.844604 0.000000 0.000000 21 H 0.000000 0.000000 0.850518 0.000000 22 H 0.000000 0.000000 0.000000 0.842316 Mulliken charges: 1 1 C -0.305612 2 H 0.215998 3 C -0.048384 4 H 0.173846 5 C -0.067666 6 H 0.165264 7 C -0.282869 8 H 0.193851 9 C 0.635273 10 C 0.630863 11 O -0.511437 12 O -0.491135 13 O -0.434978 14 O -0.430326 15 C -0.176979 16 H 0.151259 17 H 0.156300 18 H 0.147356 19 C -0.183186 20 H 0.155396 21 H 0.149482 22 H 0.157684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089614 3 C 0.125462 5 C 0.097598 7 C -0.089018 9 C 0.635273 10 C 0.630863 11 O -0.511437 12 O -0.491135 13 O -0.434978 14 O -0.430326 15 C 0.277935 19 C 0.279376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1273 Y= 0.6653 Z= -2.2859 Tot= 2.3841 N-N= 4.104679405377D+02 E-N=-7.365293993120D+02 KE=-3.930886922437D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188779 -0.970841 2 O -1.182481 -0.971449 3 O -1.126349 -0.921503 4 O -1.122712 -0.914617 5 O -1.081543 -1.052522 6 O -1.021933 -0.973337 7 O -0.967138 -0.907546 8 O -0.937016 -0.898538 9 O -0.870867 -0.836935 10 O -0.815898 -0.741539 11 O -0.752286 -0.659313 12 O -0.707747 -0.661725 13 O -0.678748 -0.579171 14 O -0.639174 -0.533033 15 O -0.633759 -0.524655 16 O -0.616471 -0.498375 17 O -0.615589 -0.492831 18 O -0.606494 -0.512205 19 O -0.588928 -0.530733 20 O -0.554483 -0.491112 21 O -0.535188 -0.470163 22 O -0.532436 -0.466690 23 O -0.522730 -0.451096 24 O -0.518320 -0.474816 25 O -0.497777 -0.445736 26 O -0.484234 -0.395137 27 O -0.473674 -0.393842 28 O -0.444071 -0.416953 29 O -0.421711 -0.282581 30 O -0.419429 -0.281025 31 O -0.411498 -0.258326 32 O -0.407535 -0.261869 33 O -0.396785 -0.384218 34 V -0.034873 -0.292171 35 V 0.003210 -0.254669 36 V 0.020561 -0.206752 37 V 0.041897 -0.199644 38 V 0.045649 -0.193418 39 V 0.049334 -0.217933 40 V 0.100693 -0.183315 41 V 0.106453 -0.172366 42 V 0.122363 -0.118382 43 V 0.125406 -0.109036 44 V 0.134983 -0.173549 45 V 0.158106 -0.126105 46 V 0.162896 -0.119485 47 V 0.169403 -0.127286 48 V 0.171969 -0.202691 49 V 0.183124 -0.237627 50 V 0.184578 -0.231079 51 V 0.188571 -0.251833 52 V 0.189627 -0.244279 53 V 0.190409 -0.236434 54 V 0.191267 -0.245846 55 V 0.191623 -0.227371 56 V 0.204610 -0.271427 57 V 0.205399 -0.267743 58 V 0.210825 -0.249459 Total kinetic energy from orbitals=-3.930886922437D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H10O4|FD915|13-Mar-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.5814345253,0.6653754094,-0.4465 562806|H,-0.1523908677,-0.173616522,-1.0136991469|C,0.1215427913,1.750 652824,-0.1020739636|H,-0.3350299432,2.5707020116,0.4725915593|C,1.525 9567797,1.9628697785,-0.4748762477|H,1.7223099937,2.9465850331,-0.9250 87816|C,2.5262041028,1.0969883288,-0.2919911107|H,3.5576058796,1.32681 09156,-0.5820410601|C,2.3918671208,-0.2332562058,0.348731373|C,-2.0018 906797,0.5274621077,-0.0664408662|O,-2.747166115,1.3318325214,0.445184 7365|O,2.7364220878,-0.578382237,1.4521226771|O,1.8261485142,-1.111033 3333,-0.552998354|O,-2.423367368,-0.7440862619,-0.3978068581|C,-3.8046 949495,-1.0694707619,-0.0870819283|H,-4.4734329811,-0.3162088309,-0.51 67794237|H,-3.9316733079,-2.0487818018,-0.5598543006|H,-3.9257122369,- 1.118809311,0.9994445077|C,1.6195822995,-2.477133878,-0.1006723303|H,2 .4706878321,-2.8198810817,0.4979775612|H,0.6943627877,-2.5068243339,0. 4834604251|H,1.5289137851,-3.033708771,-1.039299953||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.2249786|RMSD=9.036e-009|RMSF=3.273e-006|Dipole =0.0763081,-0.2925799,-0.8879132|PG=C01 [X(C8H10O4)]||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 22:57:46 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5814345253,0.6653754094,-0.4465562806 H,0,-0.1523908677,-0.173616522,-1.0136991469 C,0,0.1215427913,1.750652824,-0.1020739636 H,0,-0.3350299432,2.5707020116,0.4725915593 C,0,1.5259567797,1.9628697785,-0.4748762477 H,0,1.7223099937,2.9465850331,-0.925087816 C,0,2.5262041028,1.0969883288,-0.2919911107 H,0,3.5576058796,1.3268109156,-0.5820410601 C,0,2.3918671208,-0.2332562058,0.348731373 C,0,-2.0018906797,0.5274621077,-0.0664408662 O,0,-2.747166115,1.3318325214,0.4451847365 O,0,2.7364220878,-0.578382237,1.4521226771 O,0,1.8261485142,-1.1110333333,-0.552998354 O,0,-2.423367368,-0.7440862619,-0.3978068581 C,0,-3.8046949495,-1.0694707619,-0.0870819283 H,0,-4.4734329811,-0.3162088309,-0.5167794237 H,0,-3.9316733079,-2.0487818018,-0.5598543006 H,0,-3.9257122369,-1.118809311,0.9994445077 C,0,1.6195822995,-2.477133878,-0.1006723303 H,0,2.4706878321,-2.8198810817,0.4979775612 H,0,0.6943627877,-2.5068243339,0.4834604251 H,0,1.5289137851,-3.033708771,-1.039299953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0998 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3382 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4769 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1005 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4685 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3355 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0958 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4826 calculate D2E/DX2 analytically ! ! R10 R(9,12) 1.2064 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.3797 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.21 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.38 calculate D2E/DX2 analytically ! ! R14 R(13,19) 1.4538 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.4528 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0951 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0944 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0956 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0946 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.1266 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.892 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 120.9798 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.3861 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.6603 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.9387 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 113.8308 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 126.002 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.1572 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 122.189 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 124.9614 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 112.8212 calculate D2E/DX2 analytically ! ! A13 A(7,9,12) 128.7617 calculate D2E/DX2 analytically ! ! A14 A(7,9,13) 108.9975 calculate D2E/DX2 analytically ! ! A15 A(12,9,13) 122.1998 calculate D2E/DX2 analytically ! ! A16 A(1,10,11) 129.7263 calculate D2E/DX2 analytically ! ! A17 A(1,10,14) 108.5419 calculate D2E/DX2 analytically ! ! A18 A(11,10,14) 121.7314 calculate D2E/DX2 analytically ! ! A19 A(9,13,19) 116.9194 calculate D2E/DX2 analytically ! ! A20 A(10,14,15) 116.451 calculate D2E/DX2 analytically ! ! A21 A(14,15,16) 110.0385 calculate D2E/DX2 analytically ! ! A22 A(14,15,17) 102.6068 calculate D2E/DX2 analytically ! ! A23 A(14,15,18) 109.1232 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 112.0243 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 110.6743 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 112.0598 calculate D2E/DX2 analytically ! ! A27 A(13,19,20) 110.7085 calculate D2E/DX2 analytically ! ! A28 A(13,19,21) 108.1575 calculate D2E/DX2 analytically ! ! A29 A(13,19,22) 102.8671 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 110.8897 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 111.9446 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 111.9421 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -179.5397 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 1.9367 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -0.0091 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -178.5328 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,11) -172.7005 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,14) 7.0635 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,11) 7.7365 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,14) -172.4995 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 130.0651 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -51.0911 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -48.545 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 130.2988 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -179.0906 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) -1.1681 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) -0.3138 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) 177.6087 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,12) -105.0447 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,13) 77.2783 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,12) 73.0478 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,13) -104.6292 calculate D2E/DX2 analytically ! ! D21 D(7,9,13,19) 179.7797 calculate D2E/DX2 analytically ! ! D22 D(12,9,13,19) 1.9203 calculate D2E/DX2 analytically ! ! D23 D(1,10,14,15) 179.597 calculate D2E/DX2 analytically ! ! D24 D(11,10,14,15) -0.6164 calculate D2E/DX2 analytically ! ! D25 D(9,13,19,20) -40.2333 calculate D2E/DX2 analytically ! ! D26 D(9,13,19,21) 81.4456 calculate D2E/DX2 analytically ! ! D27 D(9,13,19,22) -159.9801 calculate D2E/DX2 analytically ! ! D28 D(10,14,15,16) 53.0421 calculate D2E/DX2 analytically ! ! D29 D(10,14,15,17) 172.422 calculate D2E/DX2 analytically ! ! D30 D(10,14,15,18) -68.5736 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581435 0.665375 -0.446556 2 1 0 -0.152391 -0.173617 -1.013699 3 6 0 0.121543 1.750653 -0.102074 4 1 0 -0.335030 2.570702 0.472592 5 6 0 1.525957 1.962870 -0.474876 6 1 0 1.722310 2.946585 -0.925088 7 6 0 2.526204 1.096988 -0.291991 8 1 0 3.557606 1.326811 -0.582041 9 6 0 2.391867 -0.233256 0.348731 10 6 0 -2.001891 0.527462 -0.066441 11 8 0 -2.747166 1.331833 0.445185 12 8 0 2.736422 -0.578382 1.452123 13 8 0 1.826149 -1.111033 -0.552998 14 8 0 -2.423367 -0.744086 -0.397807 15 6 0 -3.804695 -1.069471 -0.087082 16 1 0 -4.473433 -0.316209 -0.516779 17 1 0 -3.931673 -2.048782 -0.559854 18 1 0 -3.925712 -1.118809 0.999445 19 6 0 1.619582 -2.477134 -0.100672 20 1 0 2.470688 -2.819881 0.497978 21 1 0 0.694363 -2.506824 0.483460 22 1 0 1.528914 -3.033709 -1.039300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099835 0.000000 3 C 1.338160 2.146838 0.000000 4 H 2.129746 3.126292 1.100536 0.000000 5 C 2.474953 2.769793 1.468467 2.174954 0.000000 6 H 3.277217 3.641155 2.161032 2.515441 1.099518 7 C 3.141273 3.051257 2.499148 3.308032 1.335549 8 H 4.193746 4.025132 3.495217 4.220442 2.131585 9 C 3.206329 2.886698 3.048523 3.913246 2.500220 10 C 1.476890 2.193048 2.450803 2.691433 3.830525 11 O 2.435110 3.335802 2.950321 2.711817 4.416367 12 O 4.019961 3.819601 3.831126 4.506665 3.411233 13 O 2.993896 2.237323 3.361289 4.390638 3.089514 14 O 2.319844 2.421176 3.575996 4.013299 4.788602 15 C 3.678087 3.873048 4.834115 5.059908 6.145024 16 H 4.014485 4.351858 5.055462 5.141934 6.417837 17 H 4.313187 4.243253 5.574390 5.944865 6.773942 18 H 4.056899 4.379965 5.082069 5.175236 6.433589 19 C 3.852204 3.046260 4.485343 5.443325 4.456728 20 H 4.728066 4.020998 5.173811 6.077095 4.971284 21 H 3.543366 2.898679 4.335561 5.180834 4.646302 22 H 4.299784 3.317766 5.074367 6.096681 5.028358 6 7 8 9 10 6 H 0.000000 7 C 2.113780 0.000000 8 H 2.471773 1.095781 0.000000 9 C 3.490317 1.482607 2.158493 0.000000 10 C 4.523174 4.569341 5.640284 4.478411 0.000000 11 O 4.945836 5.329823 6.387908 5.372939 1.210045 12 O 4.370921 2.427548 2.905499 1.206359 5.097110 13 O 4.075966 2.331000 2.990296 1.379727 4.192289 14 O 5.575457 5.281951 6.332030 4.899464 1.379957 15 C 6.883222 6.694462 7.758262 6.267900 2.408469 16 H 7.014255 7.144409 8.197643 6.920140 2.650114 17 H 7.553450 7.188310 8.214890 6.641447 3.256463 18 H 7.220209 6.942967 8.030081 6.412444 2.747255 19 C 5.486979 3.692278 4.296236 2.415238 4.705724 20 H 5.986428 3.996123 4.420734 2.592126 5.614912 21 H 5.725413 4.116362 4.902062 2.840561 4.096226 22 H 5.984510 4.314593 4.831026 3.242507 5.108324 11 12 13 14 15 11 O 0.000000 12 O 5.893436 0.000000 13 O 5.280073 2.265574 0.000000 14 O 2.263828 5.483897 4.268152 0.000000 15 C 2.677299 6.737695 5.650239 1.452753 0.000000 16 H 2.573211 7.478457 6.349629 2.097618 1.095105 17 H 3.720445 7.118541 5.833689 2.000869 1.094846 18 H 2.775215 6.699329 5.957688 2.085610 1.094358 19 C 5.820196 2.695137 1.453788 4.408762 5.603970 20 H 6.668247 2.450576 2.107164 5.391023 6.541151 21 H 5.155664 2.971061 2.074468 3.688376 4.757418 22 H 6.288601 3.700526 2.005372 4.612419 5.763014 16 17 18 19 20 16 H 0.000000 17 H 1.815811 0.000000 18 H 1.800861 1.815571 0.000000 19 C 6.478239 5.586660 5.814258 0.000000 20 H 7.451102 6.534817 6.637699 1.095554 0.000000 21 H 5.701350 4.764296 4.851589 1.094588 1.803759 22 H 6.609539 5.569377 6.129948 1.094997 1.815457 21 22 21 H 0.000000 22 H 1.814630 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653926 -0.664211 -0.378352 2 1 0 0.220759 0.141442 -0.989029 3 6 0 -0.026366 -1.761451 -0.026304 4 1 0 0.433369 -2.547007 0.592343 5 6 0 -1.406929 -2.033006 -0.446662 6 1 0 -1.552642 -3.036499 -0.871761 7 6 0 -2.441585 -1.196391 -0.331535 8 1 0 -3.452390 -1.470222 -0.654066 9 6 0 -2.376835 0.157132 0.270051 10 6 0 2.052652 -0.466104 0.052371 11 8 0 2.802723 -1.228141 0.618852 12 8 0 -2.776634 0.524814 1.347211 13 8 0 -1.804393 1.024911 -0.637097 14 8 0 2.445187 0.808028 -0.303699 15 6 0 3.801480 1.189892 0.050052 16 1 0 4.511309 0.446725 -0.328233 17 1 0 3.915186 2.157623 -0.449201 18 1 0 3.877006 1.277438 1.138285 19 6 0 -1.661108 2.410793 -0.222007 20 1 0 -2.546391 2.742981 0.331313 21 1 0 -0.761609 2.490329 0.396619 22 1 0 -1.551057 2.940369 -1.174087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4143267 0.5301220 0.4215129 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.235741160090 -1.255176320142 -0.714980722002 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 0.417173593146 0.267286774060 -1.868993405819 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 -0.049825278728 -3.328660852661 -0.049708194525 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 0.818948612991 -4.813146612467 1.119366463672 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 -2.658711072734 -3.841824611275 -0.844068732914 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 -2.934067643740 -5.738152320589 -1.647390449447 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 -4.613927559798 -2.260850815251 -0.626510767108 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 -6.524072425796 -2.778317600606 -1.236006042550 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -4.491567764368 0.296936478728 0.510322268018 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 3.878950790391 -0.880808090345 0.098966709765 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 5.296378969134 -2.320850642412 1.169460296043 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 -5.247077931913 0.991754353374 2.545859549519 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 -3.409808912357 1.936800814006 -1.203938120359 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 4.620732945347 1.526952474449 -0.573907898494 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 7.183755666884 2.248569917967 0.094585055827 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 8.525137887761 0.844188175195 -0.620271277369 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 7.398629796929 4.077317395676 -0.848867104145 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 7.326478695833 2.414007539411 2.151047131646 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 -3.139039675808 4.555738616072 -0.419533070219 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 -4.811982311256 5.183482195554 0.626090455333 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 -1.439232331481 4.706040231302 0.749501580138 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 -2.931072031641 5.556492288576 -2.218703246191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4679405377 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:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\diene_product_minimised_attempt1.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) = -0.224978562124 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.07D-01 Max=3.68D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.42D-02 Max=3.14D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=7.22D-03 Max=5.08D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.56D-03 Max=9.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=3.28D-04 Max=2.02D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=4.87D-05 Max=2.81D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 68 RMS=7.79D-06 Max=7.80D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.42D-06 Max=8.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.26D-07 Max=2.01D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.65D-08 Max=2.45D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=5.36D-09 Max=4.17D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18878 -1.18248 -1.12635 -1.12271 -1.08154 Alpha occ. eigenvalues -- -1.02193 -0.96714 -0.93702 -0.87087 -0.81590 Alpha occ. eigenvalues -- -0.75229 -0.70775 -0.67875 -0.63917 -0.63376 Alpha occ. eigenvalues -- -0.61647 -0.61559 -0.60649 -0.58893 -0.55448 Alpha occ. eigenvalues -- -0.53519 -0.53244 -0.52273 -0.51832 -0.49778 Alpha occ. eigenvalues -- -0.48423 -0.47367 -0.44407 -0.42171 -0.41943 Alpha occ. eigenvalues -- -0.41150 -0.40754 -0.39678 Alpha virt. eigenvalues -- -0.03487 0.00321 0.02056 0.04190 0.04565 Alpha virt. eigenvalues -- 0.04933 0.10069 0.10645 0.12236 0.12541 Alpha virt. eigenvalues -- 0.13498 0.15811 0.16290 0.16940 0.17197 Alpha virt. eigenvalues -- 0.18312 0.18458 0.18857 0.18963 0.19041 Alpha virt. eigenvalues -- 0.19127 0.19162 0.20461 0.20540 0.21082 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18878 -1.18248 -1.12635 -1.12271 -1.08154 1 1 C 1S 0.01230 0.11842 0.05821 -0.00114 0.33884 2 1PX -0.00754 0.08728 -0.01798 0.03000 -0.07385 3 1PY -0.00077 -0.01500 -0.00596 0.06253 -0.09577 4 1PZ 0.00129 0.03975 0.00095 -0.01719 0.03033 5 2 H 1S 0.00971 0.02655 0.03793 0.02045 0.12461 6 3 C 1S 0.01604 0.05464 0.06407 -0.06215 0.44812 7 1PX -0.00838 0.03764 -0.01199 -0.00638 -0.06322 8 1PY 0.00719 0.02092 0.01650 -0.00369 0.06843 9 1PZ -0.00056 0.00211 -0.01033 0.00099 -0.05288 10 4 H 1S 0.00371 0.02982 0.01848 -0.02904 0.15132 11 5 C 1S 0.02660 0.00362 0.07297 -0.03711 0.48037 12 1PX -0.01033 0.00773 0.00057 -0.00924 0.01276 13 1PY 0.02440 0.00213 0.02892 -0.00614 0.10191 14 1PZ 0.01240 0.00161 -0.00034 -0.00420 0.03617 15 6 H 1S 0.00287 0.00093 0.02118 -0.01289 0.16584 16 7 C 1S 0.10660 -0.00058 0.07886 -0.02177 0.39062 17 1PX -0.00162 0.00161 0.03890 -0.01032 0.13099 18 1PY 0.07973 0.00084 0.02869 0.00355 -0.05229 19 1PZ 0.05250 0.00033 -0.02266 -0.00010 0.00588 20 8 H 1S 0.03666 -0.00076 0.01960 -0.00604 0.12534 21 9 C 1S 0.49926 0.00142 0.09699 -0.00730 0.11584 22 1PX -0.07474 0.00126 0.16187 -0.00465 0.01681 23 1PY 0.13796 0.00067 0.10867 0.00520 -0.16024 24 1PZ 0.23094 -0.00059 -0.30718 0.00929 -0.05264 25 10 C 1S 0.00016 0.50206 0.01047 0.06748 0.08147 26 1PX -0.00371 0.20637 -0.02028 -0.00306 -0.12453 27 1PY 0.00075 -0.12524 0.01019 0.33838 0.02540 28 1PZ -0.00115 0.12328 -0.01057 -0.13349 -0.05200 29 11 O 1S -0.00371 0.64422 -0.02506 -0.33666 -0.11921 30 1PX 0.00034 -0.19878 0.00116 0.09451 -0.01235 31 1PY -0.00108 0.22270 -0.00430 -0.00589 -0.02062 32 1PZ 0.00067 -0.15817 0.00233 0.03586 0.00475 33 12 O 1S 0.65614 0.00016 -0.34129 0.01056 -0.06183 34 1PX 0.11600 0.00039 -0.00643 0.00006 0.00159 35 1PY -0.08888 0.00012 0.07441 0.00014 -0.04226 36 1PZ -0.30668 -0.00034 0.05195 -0.00119 -0.00373 37 13 O 1S 0.24051 0.00386 0.75547 -0.00995 -0.15442 38 1PX -0.06486 0.00042 -0.05385 0.00254 0.00105 39 1PY -0.01707 0.00003 0.02474 0.00404 -0.11835 40 1PZ 0.14445 0.00087 0.15416 -0.00251 -0.02592 41 14 O 1S -0.00066 0.25765 0.01469 0.76163 0.03292 42 1PX -0.00123 0.04440 -0.00618 0.09464 -0.04532 43 1PY 0.00006 -0.14052 -0.00535 -0.11378 -0.03091 44 1PZ -0.00032 0.07139 0.00014 0.08006 -0.00389 45 15 C 1S -0.00092 0.10292 -0.00119 0.25181 -0.03288 46 1PX 0.00034 -0.05889 -0.00159 -0.15978 0.00204 47 1PY 0.00027 -0.05240 -0.00036 -0.06138 0.00102 48 1PZ 0.00006 -0.00177 -0.00036 -0.03512 0.00064 49 16 H 1S -0.00041 0.05117 -0.00080 0.09092 -0.01437 50 17 H 1S -0.00028 0.02463 -0.00053 0.08738 -0.01355 51 18 H 1S -0.00035 0.04569 -0.00064 0.09088 -0.01371 52 19 C 1S 0.09586 0.00159 0.23865 0.00063 -0.13283 53 1PX -0.02262 0.00016 -0.02299 0.00076 0.01020 54 1PY -0.06952 -0.00094 -0.16591 0.00143 0.05045 55 1PZ 0.01383 -0.00011 -0.03246 0.00018 0.01472 56 20 H 1S 0.05251 0.00053 0.08557 0.00024 -0.05256 57 21 H 1S 0.03875 0.00098 0.08618 0.00110 -0.04752 58 22 H 1S 0.02310 0.00059 0.08213 0.00054 -0.05181 6 7 8 9 10 O O O O O Eigenvalues -- -1.02193 -0.96714 -0.93702 -0.87087 -0.81590 1 1 C 1S 0.44363 -0.04131 -0.17931 0.23029 -0.03794 2 1PX 0.05489 -0.13592 0.07655 0.11183 -0.19073 3 1PY -0.04503 -0.11385 0.10582 0.07429 -0.15126 4 1PZ 0.04392 0.00281 -0.02557 0.01172 0.01796 5 2 H 1S 0.15462 -0.03280 -0.04549 0.10194 -0.04032 6 3 C 1S 0.25244 0.24425 -0.19701 -0.19386 0.23349 7 1PX 0.15662 -0.07018 -0.11015 0.15458 0.05175 8 1PY 0.10927 -0.03985 -0.07056 0.14693 0.01820 9 1PZ -0.01574 -0.01932 0.00335 0.00665 0.02232 10 4 H 1S 0.10060 0.10220 -0.08307 -0.10540 0.11570 11 5 C 1S -0.19640 0.22044 0.21232 -0.24414 -0.20990 12 1PX 0.17049 0.09487 -0.15895 -0.16808 0.18552 13 1PY -0.05731 -0.03933 0.00967 0.10968 0.06022 14 1PZ 0.00158 0.01420 -0.01319 -0.00715 0.06275 15 6 H 1S -0.07294 0.10648 0.10300 -0.14878 -0.15167 16 7 C 1S -0.37930 -0.09381 0.23231 0.25703 -0.04857 17 1PX -0.03486 0.06648 0.03096 -0.11264 -0.05506 18 1PY -0.00657 -0.14768 -0.13575 0.13832 0.26535 19 1PZ -0.00599 -0.02235 -0.02121 0.03652 0.09192 20 8 H 1S -0.15030 -0.04779 0.10998 0.14389 -0.04616 21 9 C 1S -0.18791 -0.21941 -0.08963 0.17449 0.25856 22 1PX -0.01827 -0.03183 -0.04773 -0.04028 0.00806 23 1PY 0.13021 0.04536 -0.08656 -0.18115 -0.08217 24 1PZ 0.12309 0.14416 0.07041 -0.06262 -0.08510 25 10 C 1S 0.22744 -0.20117 0.08651 0.14984 -0.24676 26 1PX -0.22217 0.06986 0.05599 -0.15800 0.09464 27 1PY 0.04253 -0.09607 0.10661 -0.04787 -0.03421 28 1PZ -0.09553 0.06470 -0.02393 -0.03833 0.05539 29 11 O 1S -0.18425 0.08150 0.00871 -0.12720 0.18480 30 1PX -0.05375 0.03499 0.00289 -0.06210 0.07126 31 1PY -0.01343 -0.02972 0.03718 0.00889 -0.07910 32 1PZ -0.01317 0.02488 -0.01440 -0.02665 0.06138 33 12 O 1S 0.12090 0.11829 0.02208 -0.16153 -0.23223 34 1PX 0.00030 -0.00795 -0.01574 -0.00388 0.03723 35 1PY 0.03895 0.02944 -0.01085 -0.06620 -0.05104 36 1PZ 0.02389 0.04922 0.02945 -0.05581 -0.12446 37 13 O 1S 0.01198 -0.05678 -0.12461 -0.20585 -0.23052 38 1PX 0.05226 0.08238 0.06420 -0.00420 -0.07430 39 1PY 0.15989 0.28391 0.24090 0.02416 -0.10745 40 1PZ -0.01270 -0.03231 -0.03199 0.01886 0.10570 41 14 O 1S -0.02121 -0.04160 0.11226 -0.21244 0.24815 42 1PX -0.17406 0.22905 -0.18846 0.03307 0.05929 43 1PY -0.11636 0.18144 -0.15522 -0.00071 0.15413 44 1PZ -0.01795 0.01422 -0.00927 0.01322 -0.03571 45 15 C 1S -0.20847 0.37186 -0.38921 0.28810 -0.20723 46 1PX 0.03196 -0.01305 -0.02298 0.10244 -0.15768 47 1PY 0.00137 0.02123 -0.03356 0.03410 -0.00966 48 1PZ 0.01180 -0.01315 0.00449 0.02526 -0.05441 49 16 H 1S -0.08470 0.15581 -0.17006 0.14862 -0.13792 50 17 H 1S -0.09178 0.17734 -0.19239 0.14869 -0.09843 51 18 H 1S -0.08489 0.15903 -0.17392 0.15006 -0.13290 52 19 C 1S 0.16656 0.37498 0.40424 0.28246 0.19694 53 1PX 0.00473 0.00961 0.01361 0.01522 -0.00158 54 1PY -0.02186 -0.00107 0.03715 0.10482 0.13696 55 1PZ -0.01444 -0.02422 -0.01567 0.02599 0.07468 56 20 H 1S 0.06559 0.15644 0.17590 0.14404 0.13364 57 21 H 1S 0.07167 0.16277 0.18312 0.14892 0.11966 58 22 H 1S 0.07446 0.17746 0.19837 0.14644 0.09386 11 12 13 14 15 O O O O O Eigenvalues -- -0.75229 -0.70775 -0.67875 -0.63917 -0.63376 1 1 C 1S 0.23399 -0.21823 0.00617 -0.04554 -0.08185 2 1PX -0.12631 0.10616 0.26045 0.19995 -0.04833 3 1PY -0.00707 -0.22901 -0.09668 0.09307 -0.15046 4 1PZ -0.04006 0.17260 0.11818 0.04838 0.14847 5 2 H 1S 0.14902 -0.27588 -0.14797 -0.02983 -0.13773 6 3 C 1S -0.08212 0.23559 -0.05082 -0.08795 0.01734 7 1PX 0.14861 0.14779 0.19073 -0.10233 0.05320 8 1PY 0.23351 -0.20325 -0.10939 -0.10026 0.13308 9 1PZ -0.04804 0.18290 0.07875 0.05683 0.06099 10 4 H 1S -0.11132 0.29259 0.10333 -0.00214 -0.01996 11 5 C 1S -0.14092 -0.16263 0.05300 0.08250 -0.05721 12 1PX -0.18850 0.04608 -0.17467 0.03102 -0.12614 13 1PY 0.13168 -0.02271 -0.20828 0.00306 0.30151 14 1PZ -0.02565 0.08721 -0.10778 0.09581 0.07195 15 6 H 1S -0.11679 -0.08564 0.18628 0.01291 -0.21872 16 7 C 1S 0.20618 0.16019 0.01430 -0.08950 0.06890 17 1PX -0.09733 -0.24977 -0.13025 0.23521 0.23966 18 1PY -0.07334 0.09632 -0.18092 0.07764 -0.05821 19 1PZ -0.04596 0.05634 -0.13073 0.20106 -0.02041 20 8 H 1S 0.16528 0.18995 0.13062 -0.23349 -0.09446 21 9 C 1S -0.17483 -0.02778 -0.01619 0.11932 -0.10060 22 1PX -0.06562 -0.18138 -0.04691 0.12866 0.24436 23 1PY -0.12727 -0.20894 0.24700 -0.19516 0.01987 24 1PZ 0.04841 0.00035 -0.06945 0.20990 -0.04915 25 10 C 1S -0.20582 0.08841 0.06230 0.09795 0.06890 26 1PX -0.07773 0.04333 -0.22854 -0.17155 0.06392 27 1PY -0.11689 0.00261 -0.22623 -0.16817 -0.06341 28 1PZ 0.01768 0.03630 0.00435 0.01678 0.15440 29 11 O 1S 0.21805 -0.18821 -0.07245 -0.08762 -0.25617 30 1PX 0.04231 -0.09098 -0.21701 -0.22281 -0.19458 31 1PY -0.16000 0.09040 -0.11922 -0.05260 0.20082 32 1PZ 0.07771 -0.05197 -0.03044 -0.04812 -0.05668 33 12 O 1S 0.18253 0.03020 -0.02783 -0.20498 0.23376 34 1PX -0.08173 -0.13167 -0.02562 0.22187 0.08918 35 1PY -0.04166 -0.12888 0.17103 -0.26513 0.13132 36 1PZ 0.14263 0.02975 -0.08165 -0.10818 0.29706 37 13 O 1S 0.19064 0.14932 -0.10090 0.03199 0.00415 38 1PX 0.13299 0.00250 -0.21868 0.27490 0.10890 39 1PY 0.16474 0.21068 -0.07193 0.15739 -0.21433 40 1PZ -0.19763 -0.21635 0.16296 0.00053 0.08001 41 14 O 1S 0.20711 -0.04171 0.13403 0.07398 -0.05018 42 1PX 0.08071 0.03180 0.08650 0.02705 0.19812 43 1PY 0.28172 -0.08978 0.29655 0.23169 0.04492 44 1PZ -0.08165 0.06014 -0.08432 -0.06772 0.16207 45 15 C 1S -0.09169 -0.00830 -0.02851 -0.00449 -0.05167 46 1PX -0.16049 0.00319 -0.15985 -0.10671 -0.17460 47 1PY 0.05130 -0.04190 0.11968 0.14683 -0.05913 48 1PZ -0.08060 0.02395 -0.10566 -0.08783 0.03167 49 16 H 1S -0.10736 0.00750 -0.10770 -0.09231 -0.08363 50 17 H 1S -0.00704 -0.03357 0.06996 0.10001 -0.08364 51 18 H 1S -0.09416 0.00723 -0.08076 -0.05563 -0.01963 52 19 C 1S -0.08508 -0.03805 0.00612 -0.02958 0.03693 53 1PX 0.03445 -0.01822 -0.11535 0.16734 0.08819 54 1PY -0.11453 -0.09313 0.04442 -0.14757 0.09689 55 1PZ -0.12726 -0.16623 0.12519 -0.09712 0.13756 56 20 H 1S -0.11287 -0.07935 0.10909 -0.16694 0.03856 57 21 H 1S -0.06928 -0.09156 -0.01153 0.02928 0.11912 58 22 H 1S -0.00717 0.03803 -0.05907 0.00330 -0.02142 16 17 18 19 20 O O O O O Eigenvalues -- -0.61647 -0.61559 -0.60649 -0.58893 -0.55448 1 1 C 1S 0.03236 0.04868 -0.05545 0.05732 -0.04454 2 1PX -0.11415 -0.12915 0.06546 -0.06821 -0.06980 3 1PY -0.02815 -0.14710 -0.06938 0.05801 0.16167 4 1PZ 0.11408 -0.07600 0.06207 -0.11474 -0.11579 5 2 H 1S -0.01878 -0.00197 -0.07922 0.13376 0.11100 6 3 C 1S 0.01348 -0.01235 0.08602 -0.01554 0.05116 7 1PX 0.07305 0.05430 0.17782 0.06356 -0.28592 8 1PY 0.11831 0.17088 -0.10371 -0.07920 -0.06355 9 1PZ 0.04383 -0.13029 0.17364 -0.06483 -0.06475 10 4 H 1S -0.01338 -0.12224 0.20489 0.02775 -0.04964 11 5 C 1S -0.02263 -0.00427 -0.09913 -0.01547 -0.02454 12 1PX -0.11201 -0.06473 -0.15584 0.06849 0.27693 13 1PY 0.01569 0.03357 0.06947 -0.37024 0.11176 14 1PZ 0.00289 -0.04684 0.07013 -0.16295 0.10635 15 6 H 1S -0.01298 -0.00713 -0.09749 0.26604 -0.14343 16 7 C 1S 0.02218 0.00359 0.10005 -0.02708 0.07289 17 1PX -0.04497 -0.02230 -0.03033 -0.33120 -0.19147 18 1PY -0.14996 -0.10617 -0.13918 0.06105 0.09812 19 1PZ -0.02047 -0.03009 -0.00939 -0.06515 -0.00183 20 8 H 1S 0.06547 0.03737 0.09284 0.19401 0.14968 21 9 C 1S 0.01525 0.02688 -0.04569 0.02536 -0.05740 22 1PX -0.00777 -0.04463 0.21864 0.06973 -0.09431 23 1PY 0.11191 0.09097 0.04772 -0.05472 -0.02158 24 1PZ 0.14304 0.12793 0.09600 0.01058 -0.08896 25 10 C 1S -0.04391 0.00665 -0.06463 -0.01467 0.05770 26 1PX -0.04611 0.22944 -0.00976 0.07080 0.07172 27 1PY 0.17196 -0.11402 0.06512 -0.00892 -0.03405 28 1PZ 0.28548 -0.13969 -0.17498 0.05528 0.03398 29 11 O 1S 0.03555 -0.18787 0.19308 -0.07549 -0.10857 30 1PX -0.00676 0.01945 0.20317 -0.01549 -0.13250 31 1PY 0.11684 0.12343 -0.20151 0.11021 0.14642 32 1PZ 0.29522 -0.29136 0.00925 -0.01819 -0.11032 33 12 O 1S -0.21204 -0.21033 -0.00037 0.01882 0.08204 34 1PX 0.12671 0.09129 0.21945 0.05128 -0.19846 35 1PY -0.00123 -0.01969 0.05201 -0.07716 0.11150 36 1PZ -0.21741 -0.23081 0.09196 0.05011 0.09528 37 13 O 1S -0.09140 -0.07968 -0.05383 0.05090 -0.07272 38 1PX 0.01240 -0.02049 0.23338 0.31346 0.01819 39 1PY 0.24964 0.25200 0.01353 -0.19928 0.17586 40 1PZ 0.19955 0.14376 0.26656 0.02359 0.20967 41 14 O 1S -0.02704 -0.09132 0.05200 -0.06789 0.02159 42 1PX -0.11818 0.36765 -0.17130 0.17216 -0.11077 43 1PY 0.05394 -0.15245 -0.15290 0.01202 0.09674 44 1PZ 0.39593 -0.14507 -0.21899 0.13211 -0.06240 45 15 C 1S -0.00299 -0.05324 0.04081 -0.02802 0.00058 46 1PX -0.08092 -0.07487 0.24081 -0.14140 -0.00285 47 1PY 0.03306 -0.24707 -0.02726 -0.09387 0.27840 48 1PZ 0.32652 -0.20791 -0.09032 0.06377 -0.08027 49 16 H 1S -0.12461 0.09561 0.15940 -0.04946 -0.11123 50 17 H 1S -0.08616 -0.11710 0.05091 -0.10245 0.20275 51 18 H 1S 0.20850 -0.18183 -0.02618 0.01443 -0.03822 52 19 C 1S -0.05786 -0.05120 -0.01867 0.01902 -0.01444 53 1PX -0.03978 -0.06877 0.18055 0.38887 -0.00212 54 1PY -0.22962 -0.20353 -0.14978 0.04061 -0.25594 55 1PZ 0.04865 0.00257 0.20760 0.10391 0.29677 56 20 H 1S -0.04081 -0.03211 -0.06794 -0.15566 0.04379 57 21 H 1S -0.04666 -0.07663 0.15499 0.26792 0.09370 58 22 H 1S -0.13635 -0.10002 -0.16730 -0.00905 -0.28058 21 22 23 24 25 O O O O O Eigenvalues -- 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29 30 O O O O O Eigenvalues -- -0.48423 -0.47367 -0.44407 -0.42171 -0.41943 1 1 C 1S 0.03919 0.01999 0.04500 -0.04477 -0.00133 2 1PX 0.10391 -0.19109 -0.14370 -0.04387 0.00620 3 1PY -0.04588 0.09165 0.08182 -0.03234 0.03714 4 1PZ 0.02201 -0.14090 0.36682 0.05813 0.04736 5 2 H 1S -0.05687 0.18066 -0.05792 -0.01857 0.00160 6 3 C 1S -0.01841 -0.02865 -0.01969 -0.00231 0.00014 7 1PX 0.08420 0.23096 -0.18614 0.00343 0.00353 8 1PY -0.01780 -0.08939 0.32609 0.04050 -0.01289 9 1PZ -0.02851 0.11931 0.26418 0.01433 0.02802 10 4 H 1S 0.00942 0.17128 -0.15317 -0.01469 0.02144 11 5 C 1S 0.01252 -0.02977 0.02944 -0.00476 0.00018 12 1PX -0.01282 -0.21114 -0.04362 0.00496 0.02035 13 1PY -0.05518 -0.11937 -0.25978 -0.03286 0.02692 14 1PZ -0.10231 -0.07004 0.40847 -0.02537 -0.10070 15 6 H 1S 0.08343 0.11977 0.09196 0.03368 0.01186 16 7 C 1S 0.02427 0.00416 -0.05668 0.00949 0.01062 17 1PX 0.09425 0.16942 -0.18893 -0.00875 0.03203 18 1PY 0.18182 0.09864 -0.16168 0.04686 0.07627 19 1PZ -0.00098 0.07038 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0.25923 -0.34358 0.21967 0.27841 18 1PY 0.09583 0.01513 0.13661 0.03206 -0.00562 19 1PZ 0.00889 0.03597 0.02179 0.03686 0.06927 20 8 H 1S -0.09335 0.11682 -0.13851 0.13895 0.46146 21 9 C 1S 0.02071 0.08101 -0.07931 0.00410 -0.00979 22 1PX -0.02792 -0.15321 0.13737 -0.04855 -0.03057 23 1PY 0.06443 0.16586 -0.05854 0.09478 -0.12057 24 1PZ 0.17039 0.33266 -0.17202 0.08960 -0.11891 25 10 C 1S 0.11098 -0.05677 -0.03051 0.02169 -0.01512 26 1PX 0.43178 -0.14432 -0.04989 0.11680 0.11300 27 1PY -0.24986 0.24467 0.17445 -0.08588 0.04212 28 1PZ 0.24370 -0.14945 -0.09346 0.08250 0.01703 29 11 O 1S -0.19070 0.10925 0.06286 -0.05585 -0.01462 30 1PX 0.19271 -0.14238 -0.08941 0.05687 -0.01171 31 1PY -0.25648 0.11144 0.05843 -0.06487 -0.03269 32 1PZ 0.17287 -0.09271 -0.05231 0.04248 0.01066 33 12 O 1S -0.06163 -0.13884 0.07950 -0.04017 0.04230 34 1PX -0.04879 -0.07806 0.02984 -0.01959 0.04947 35 1PY 0.03184 0.06159 -0.04580 0.00063 0.00479 36 1PZ 0.09584 0.23671 -0.14632 0.06668 -0.06264 37 13 O 1S 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0.02064 0.01605 57 21 H 1S 0.02239 0.00622 -0.00015 -0.07586 -0.03593 58 22 H 1S 0.04098 0.10312 -0.06668 0.07870 -0.03569 51 52 53 54 55 V V V V V Eigenvalues -- 0.18857 0.18963 0.19041 0.19127 0.19162 1 1 C 1S -0.01421 0.00190 -0.02281 -0.19044 0.08057 2 1PX 0.01685 -0.00534 0.01177 0.08111 -0.06971 3 1PY 0.00777 -0.00496 -0.00299 0.09113 -0.05396 4 1PZ -0.00266 -0.00610 0.00711 -0.01820 0.00214 5 2 H 1S 0.00039 -0.00396 0.02840 0.11817 -0.05521 6 3 C 1S 0.00034 -0.00010 0.02355 0.29094 -0.07649 7 1PX -0.02205 0.00391 0.00711 0.11185 -0.01018 8 1PY 0.04202 -0.00747 -0.00419 0.00617 -0.07664 9 1PZ -0.02566 0.00687 0.00150 0.03304 0.03680 10 4 H 1S 0.04851 -0.00944 -0.02248 -0.25596 -0.00722 11 5 C 1S 0.00780 -0.00061 0.01808 0.22084 -0.04803 12 1PX -0.01670 0.00370 -0.03183 -0.27004 0.06684 13 1PY -0.06012 0.00521 0.01705 -0.10083 0.07035 14 1PZ -0.01997 0.00163 -0.00551 -0.09513 0.03058 15 6 H 1S -0.06134 0.00555 -0.00535 -0.28638 0.10326 16 7 C 1S -0.02424 0.00431 -0.05983 -0.36090 0.07170 17 1PX 0.07429 -0.00600 0.00388 0.17131 -0.06364 18 1PY 0.02431 -0.00221 0.00232 0.21136 -0.05177 19 1PZ 0.01846 -0.00189 0.02164 0.12353 -0.02949 20 8 H 1S 0.08743 -0.00900 0.05397 0.47518 -0.12136 21 9 C 1S 0.00201 0.00069 0.03129 -0.05645 0.01566 22 1PX -0.05071 -0.00051 0.05380 0.00371 0.00644 23 1PY 0.01118 0.00040 0.03044 -0.06550 0.00988 24 1PZ 0.02952 0.00185 -0.12642 -0.05870 0.00080 25 10 C 1S -0.00294 -0.00158 -0.00402 0.00743 0.03791 26 1PX 0.00023 -0.01970 -0.00774 -0.05688 0.00542 27 1PY -0.00035 0.02985 -0.00057 0.01562 0.13721 28 1PZ 0.00024 0.01623 -0.00235 -0.02482 -0.05702 29 11 O 1S 0.00008 0.00681 0.00228 0.01701 0.02859 30 1PX -0.00014 -0.01063 -0.00145 -0.01122 -0.04808 31 1PY 0.00097 0.00126 0.00435 0.01779 -0.00256 32 1PZ -0.00065 -0.01186 -0.00212 -0.01189 -0.01729 33 12 O 1S -0.01350 -0.00064 0.03395 0.02866 -0.00217 34 1PX 0.00488 -0.00042 0.00638 0.02877 -0.00533 35 1PY 0.01706 0.00062 -0.03124 -0.00253 -0.00092 36 1PZ 0.02437 0.00105 -0.03535 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0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 O 1S 1.85011 42 1PX 0.00000 1.38815 43 1PY 0.00000 0.00000 1.43915 44 1PZ 0.00000 0.00000 0.00000 1.75292 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10443 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.82507 47 1PY 0.00000 1.11109 48 1PZ 0.00000 0.00000 1.13639 49 16 H 1S 0.00000 0.00000 0.00000 0.84874 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84370 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.85264 52 19 C 1S 0.00000 1.10570 53 1PX 0.00000 0.00000 1.15350 54 1PY 0.00000 0.00000 0.00000 0.78910 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.13489 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84460 57 21 H 1S 0.00000 0.85052 58 22 H 1S 0.00000 0.00000 0.84232 Gross orbital populations: 1 1 1 C 1S 1.12797 2 1PX 1.01041 3 1PY 1.07135 4 1PZ 1.09588 5 2 H 1S 0.78400 6 3 C 1S 1.11494 7 1PX 0.97216 8 1PY 1.00533 9 1PZ 0.95595 10 4 H 1S 0.82615 11 5 C 1S 1.10881 12 1PX 0.96029 13 1PY 1.04912 14 1PZ 0.94945 15 6 H 1S 0.83474 16 7 C 1S 1.12219 17 1PX 1.09168 18 1PY 0.99960 19 1PZ 1.06940 20 8 H 1S 0.80615 21 9 C 1S 1.08820 22 1PX 0.68087 23 1PY 0.82847 24 1PZ 0.76719 25 10 C 1S 1.08732 26 1PX 0.83903 27 1PY 0.74278 28 1PZ 0.70001 29 11 O 1S 1.85245 30 1PX 1.60082 31 1PY 1.58194 32 1PZ 1.47622 33 12 O 1S 1.85159 34 1PX 1.52025 35 1PY 1.77089 36 1PZ 1.34841 37 13 O 1S 1.85079 38 1PX 1.75124 39 1PY 1.29184 40 1PZ 1.54110 41 14 O 1S 1.85011 42 1PX 1.38815 43 1PY 1.43915 44 1PZ 1.75292 45 15 C 1S 1.10443 46 1PX 0.82507 47 1PY 1.11109 48 1PZ 1.13639 49 16 H 1S 0.84874 50 17 H 1S 0.84370 51 18 H 1S 0.85264 52 19 C 1S 1.10570 53 1PX 1.15350 54 1PY 0.78910 55 1PZ 1.13489 56 20 H 1S 0.84460 57 21 H 1S 0.85052 58 22 H 1S 0.84232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305612 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.784002 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048384 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826154 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.067666 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834736 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 4.282869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.806149 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.364727 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.369137 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.511437 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.491135 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 6.434978 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.430326 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.176979 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848741 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843700 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852644 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 4.183186 0.000000 0.000000 0.000000 20 H 0.000000 0.844604 0.000000 0.000000 21 H 0.000000 0.000000 0.850518 0.000000 22 H 0.000000 0.000000 0.000000 0.842316 Mulliken charges: 1 1 C -0.305612 2 H 0.215998 3 C -0.048384 4 H 0.173846 5 C -0.067666 6 H 0.165264 7 C -0.282869 8 H 0.193851 9 C 0.635273 10 C 0.630863 11 O -0.511437 12 O -0.491135 13 O -0.434978 14 O -0.430326 15 C -0.176979 16 H 0.151259 17 H 0.156300 18 H 0.147356 19 C -0.183186 20 H 0.155396 21 H 0.149482 22 H 0.157684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089614 3 C 0.125462 5 C 0.097598 7 C -0.089018 9 C 0.635273 10 C 0.630863 11 O -0.511437 12 O -0.491135 13 O -0.434978 14 O -0.430326 15 C 0.277935 19 C 0.279376 APT charges: 1 1 C -0.657215 2 H 0.220774 3 C -0.000143 4 H 0.181927 5 C -0.031997 6 H 0.189598 7 C -0.526512 8 H 0.238152 9 C 1.388564 10 C 1.612140 11 O -0.840182 12 O -0.805477 13 O -0.781659 14 O -0.856020 15 C -0.100579 16 H 0.148980 17 H 0.154225 18 H 0.138148 19 C -0.117722 20 H 0.158478 21 H 0.131830 22 H 0.154692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.436441 3 C 0.181784 5 C 0.157601 7 C -0.288360 9 C 1.388564 10 C 1.612140 11 O -0.840182 12 O -0.805477 13 O -0.781659 14 O -0.856020 15 C 0.340774 19 C 0.327278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1273 Y= 0.6653 Z= -2.2859 Tot= 2.3841 N-N= 4.104679405377D+02 E-N=-7.365293993332D+02 KE=-3.930886921928D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188779 -0.970841 2 O -1.182481 -0.971449 3 O -1.126349 -0.921503 4 O -1.122712 -0.914617 5 O -1.081543 -1.052522 6 O -1.021933 -0.973337 7 O -0.967138 -0.907546 8 O -0.937016 -0.898538 9 O -0.870867 -0.836935 10 O -0.815898 -0.741539 11 O -0.752286 -0.659313 12 O -0.707747 -0.661725 13 O -0.678748 -0.579171 14 O -0.639174 -0.533033 15 O -0.633759 -0.524655 16 O -0.616471 -0.498375 17 O -0.615589 -0.492831 18 O -0.606494 -0.512205 19 O -0.588928 -0.530733 20 O -0.554483 -0.491112 21 O -0.535188 -0.470163 22 O -0.532436 -0.466690 23 O -0.522730 -0.451096 24 O -0.518320 -0.474816 25 O -0.497777 -0.445736 26 O -0.484234 -0.395137 27 O -0.473674 -0.393842 28 O -0.444071 -0.416953 29 O -0.421711 -0.282581 30 O -0.419429 -0.281025 31 O -0.411498 -0.258326 32 O -0.407535 -0.261869 33 O -0.396785 -0.384218 34 V -0.034873 -0.292171 35 V 0.003210 -0.254669 36 V 0.020561 -0.206752 37 V 0.041897 -0.199644 38 V 0.045649 -0.193418 39 V 0.049334 -0.217933 40 V 0.100693 -0.183315 41 V 0.106453 -0.172366 42 V 0.122363 -0.118382 43 V 0.125406 -0.109036 44 V 0.134983 -0.173549 45 V 0.158106 -0.126105 46 V 0.162896 -0.119485 47 V 0.169403 -0.127286 48 V 0.171969 -0.202691 49 V 0.183124 -0.237627 50 V 0.184578 -0.231079 51 V 0.188571 -0.251833 52 V 0.189627 -0.244279 53 V 0.190409 -0.236434 54 V 0.191267 -0.245846 55 V 0.191623 -0.227371 56 V 0.204610 -0.271427 57 V 0.205399 -0.267743 58 V 0.210825 -0.249459 Total kinetic energy from orbitals=-3.930886921928D+01 Exact polarizability: 108.130 6.802 93.483 -5.096 -6.667 51.843 Approx polarizability: 63.782 3.468 72.806 -3.232 -8.630 42.517 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2794 -0.6019 -0.4191 0.0443 0.4145 0.4597 Low frequencies --- 22.4231 24.2548 35.2622 Diagonal vibrational polarizability: 111.6555153 33.7567724 101.6938394 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 22.4231 24.2548 35.2622 Red. masses -- 2.7440 1.2777 6.0032 Frc consts -- 0.0008 0.0004 0.0044 IR Inten -- 1.5328 0.4772 2.3573 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.01 0.01 -0.01 0.03 0.03 2 1 0.03 0.02 -0.02 0.01 0.01 0.00 0.00 0.07 0.08 3 6 0.00 0.03 -0.01 0.00 0.01 0.01 0.00 0.00 -0.06 4 1 -0.01 0.03 0.01 0.00 0.02 0.02 0.01 -0.05 -0.12 5 6 0.02 0.02 -0.05 0.01 0.01 -0.01 0.01 0.01 -0.10 6 1 0.04 0.03 -0.08 0.02 0.01 -0.01 0.01 0.04 -0.15 7 6 0.00 0.00 -0.05 0.00 0.00 -0.01 0.02 0.02 -0.06 8 1 0.01 -0.01 -0.08 0.01 -0.01 -0.02 0.02 0.07 -0.09 9 6 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 0.07 -0.01 0.01 10 6 0.00 0.02 0.03 0.00 0.01 0.02 -0.02 0.01 0.08 11 8 -0.05 0.07 0.16 -0.01 0.03 0.06 -0.08 0.03 0.20 12 8 -0.13 -0.05 -0.03 -0.06 -0.01 -0.02 0.32 -0.10 0.13 13 8 0.03 0.01 0.07 0.01 0.00 0.02 -0.22 0.08 -0.09 14 8 0.07 -0.04 -0.13 0.02 -0.01 -0.03 0.07 -0.05 -0.04 15 6 0.07 -0.04 -0.12 0.04 -0.03 -0.06 0.08 -0.10 -0.03 16 1 0.05 -0.27 0.29 0.03 0.22 -0.56 0.05 -0.10 -0.07 17 1 0.24 -0.26 -0.51 -0.15 0.22 0.38 0.10 -0.08 0.00 18 1 -0.08 0.40 -0.15 0.25 -0.56 -0.03 0.10 -0.14 -0.03 19 6 0.00 0.00 0.12 0.00 0.00 0.03 -0.24 0.07 -0.07 20 1 -0.07 -0.01 0.01 -0.05 0.00 -0.04 -0.12 -0.04 0.19 21 1 -0.09 -0.03 0.25 -0.05 -0.01 0.10 -0.07 0.13 -0.32 22 1 0.14 0.02 0.15 0.07 0.00 0.04 -0.56 0.13 -0.08 4 5 6 A A A Frequencies -- 39.8730 50.0945 96.7845 Red. masses -- 1.2090 3.5396 4.3087 Frc consts -- 0.0011 0.0052 0.0238 IR Inten -- 0.1910 0.3142 0.4562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.04 0.06 0.06 0.04 0.04 -0.23 2 1 0.01 -0.03 -0.05 0.03 0.10 0.11 0.07 0.00 -0.31 3 6 -0.01 0.00 0.00 0.05 0.05 0.04 0.02 0.09 -0.13 4 1 -0.03 0.01 0.03 0.07 0.03 0.00 0.04 0.15 -0.05 5 6 -0.01 0.00 -0.01 0.05 0.03 0.05 0.00 0.03 -0.01 6 1 -0.01 0.00 -0.01 0.08 0.02 0.06 0.01 0.02 -0.01 7 6 -0.01 0.00 -0.01 0.01 -0.01 0.03 -0.04 -0.04 0.16 8 1 -0.01 0.01 -0.02 0.03 -0.07 0.02 -0.07 -0.11 0.31 9 6 0.00 0.00 0.00 -0.08 0.01 0.00 -0.03 -0.02 0.10 10 6 -0.01 0.01 0.00 0.07 -0.01 -0.01 0.00 0.03 -0.12 11 8 -0.02 0.03 0.04 0.08 -0.09 -0.13 -0.12 0.03 0.05 12 8 -0.02 -0.01 -0.01 -0.19 0.02 -0.04 -0.04 0.06 0.07 13 8 0.03 -0.01 0.01 -0.06 0.01 0.02 0.00 -0.10 0.04 14 8 -0.02 0.00 -0.02 0.11 0.00 0.07 0.13 -0.01 -0.12 15 6 -0.03 0.02 -0.01 0.15 -0.09 0.00 0.05 -0.03 0.23 16 1 -0.01 0.05 -0.03 0.08 -0.17 0.03 0.13 0.02 0.30 17 1 -0.05 0.04 0.02 0.22 -0.13 -0.06 0.14 0.03 0.38 18 1 -0.03 -0.01 -0.01 0.18 -0.04 -0.01 -0.20 -0.17 0.26 19 6 0.09 -0.02 0.02 -0.20 0.04 -0.04 -0.01 -0.06 -0.09 20 1 0.35 -0.13 0.51 -0.07 -0.11 0.26 -0.02 -0.01 -0.13 21 1 0.41 0.01 -0.45 -0.01 0.19 -0.34 -0.02 0.01 -0.09 22 1 -0.46 0.07 0.01 -0.61 0.07 -0.07 -0.01 -0.15 -0.14 7 8 9 A A A Frequencies -- 109.2989 127.0928 175.2472 Red. masses -- 3.5653 3.1508 4.1579 Frc consts -- 0.0251 0.0300 0.0752 IR Inten -- 2.8890 3.6469 1.6403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.17 0.10 -0.02 -0.01 0.07 -0.07 0.02 -0.12 2 1 -0.14 0.28 0.28 -0.10 0.15 0.32 -0.04 -0.13 -0.32 3 6 0.00 0.05 -0.10 0.05 -0.14 -0.21 -0.03 0.06 0.10 4 1 0.11 -0.04 -0.29 0.15 -0.32 -0.50 -0.03 0.23 0.32 5 6 -0.01 0.00 -0.04 -0.01 -0.03 -0.08 0.01 -0.07 0.06 6 1 0.01 0.00 -0.05 -0.12 0.00 -0.12 0.05 -0.10 0.14 7 6 -0.05 -0.06 0.05 0.04 0.01 0.08 0.04 -0.02 -0.04 8 1 -0.06 -0.11 0.12 0.00 0.04 0.19 0.04 0.03 -0.07 9 6 -0.04 -0.05 0.02 0.07 0.02 0.07 0.12 -0.03 -0.03 10 6 -0.06 0.11 0.06 -0.02 -0.02 0.05 -0.11 0.09 -0.04 11 8 -0.08 0.02 -0.04 0.00 0.00 0.06 -0.15 0.03 -0.05 12 8 0.02 0.00 0.02 -0.05 0.08 0.00 0.08 -0.05 -0.04 13 8 -0.05 -0.10 -0.04 0.17 -0.02 0.08 0.24 -0.02 0.06 14 8 0.01 0.10 0.12 -0.05 -0.02 0.01 -0.06 0.10 0.09 15 6 0.12 -0.10 -0.08 -0.05 0.03 -0.05 0.04 -0.14 -0.02 16 1 -0.05 -0.24 -0.11 -0.04 0.04 -0.06 -0.13 -0.29 -0.04 17 1 0.22 -0.15 -0.16 -0.10 0.02 -0.07 0.19 -0.18 -0.06 18 1 0.26 -0.03 -0.09 -0.01 0.05 -0.05 0.13 -0.13 -0.03 19 6 0.17 -0.12 -0.06 -0.10 0.06 -0.08 -0.12 0.04 0.01 20 1 0.23 0.02 -0.05 -0.15 -0.05 -0.11 -0.21 -0.15 -0.02 21 1 0.19 -0.24 -0.07 -0.10 0.30 -0.11 -0.15 0.29 0.02 22 1 0.24 -0.15 -0.07 -0.22 -0.03 -0.15 -0.23 0.03 -0.01 10 11 12 A A A Frequencies -- 185.4506 219.5556 263.8878 Red. masses -- 3.1363 4.5447 4.3633 Frc consts -- 0.0636 0.1291 0.1790 IR Inten -- 9.2719 9.3463 6.5497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.11 -0.09 0.12 0.24 0.00 -0.15 0.01 2 1 -0.24 0.17 0.34 -0.13 0.19 0.34 -0.08 -0.19 0.00 3 6 0.07 -0.08 -0.02 -0.09 0.08 0.14 0.01 -0.16 0.02 4 1 0.27 -0.17 -0.29 -0.11 0.04 0.09 -0.04 -0.19 -0.01 5 6 0.03 -0.11 0.16 -0.03 0.07 -0.06 -0.02 -0.02 -0.02 6 1 -0.05 -0.18 0.36 0.08 0.11 -0.19 -0.09 0.02 -0.10 7 6 0.06 -0.04 0.02 -0.05 0.04 -0.14 0.04 0.06 -0.04 8 1 0.05 -0.07 0.08 -0.01 0.13 -0.34 0.05 0.13 -0.16 9 6 0.04 0.01 -0.09 0.00 -0.04 0.04 -0.02 0.03 0.06 10 6 -0.05 0.04 -0.05 -0.01 0.02 0.01 -0.03 0.06 -0.04 11 8 -0.07 0.02 -0.05 0.02 -0.02 -0.09 0.16 0.24 -0.03 12 8 0.02 0.01 -0.10 0.03 -0.11 0.07 -0.08 -0.05 0.06 13 8 -0.02 0.08 -0.07 0.13 -0.08 0.09 -0.07 0.04 0.04 14 8 0.04 -0.01 -0.14 0.07 -0.06 -0.19 -0.07 0.09 -0.04 15 6 -0.01 -0.04 0.11 -0.03 0.03 0.09 0.01 -0.22 0.08 16 1 0.04 -0.02 0.16 0.10 0.13 0.14 -0.14 -0.39 0.11 17 1 0.07 0.00 0.21 -0.03 0.09 0.20 0.30 -0.23 0.15 18 1 -0.19 -0.14 0.13 -0.23 -0.06 0.11 -0.06 -0.32 0.10 19 6 0.01 0.03 0.12 0.01 -0.01 -0.14 0.06 0.06 -0.09 20 1 0.02 -0.04 0.19 -0.02 0.00 -0.20 0.10 0.20 -0.13 21 1 0.02 -0.07 0.13 0.00 0.18 -0.15 0.08 0.04 -0.11 22 1 0.00 0.16 0.20 -0.03 -0.16 -0.23 0.12 -0.06 -0.15 13 14 15 A A A Frequencies -- 284.2418 343.0798 412.6327 Red. masses -- 4.9961 4.0315 4.6651 Frc consts -- 0.2378 0.2796 0.4680 IR Inten -- 21.4779 7.2729 0.8071 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.07 -0.03 0.00 0.05 0.04 0.20 -0.03 2 1 0.07 -0.01 0.05 -0.08 -0.09 -0.04 0.18 0.29 -0.01 3 6 -0.13 0.03 -0.01 0.09 -0.03 0.14 0.04 0.23 -0.05 4 1 -0.25 -0.01 0.03 0.01 0.05 0.28 0.09 0.27 -0.02 5 6 -0.13 0.03 -0.09 0.19 0.03 -0.18 0.10 0.06 0.00 6 1 -0.07 0.05 -0.16 0.28 0.20 -0.60 0.19 0.02 0.07 7 6 -0.18 -0.06 0.04 0.19 0.00 0.02 0.02 -0.05 0.09 8 1 -0.21 -0.08 0.16 0.23 0.07 -0.18 -0.02 -0.21 0.36 9 6 -0.02 -0.04 -0.06 0.05 -0.02 0.10 0.03 0.00 -0.04 10 6 0.03 0.01 0.03 -0.06 0.02 0.01 0.02 -0.10 0.06 11 8 0.20 0.14 -0.01 -0.09 -0.05 -0.04 0.15 0.01 0.04 12 8 0.13 0.19 -0.08 -0.02 0.22 -0.01 0.00 -0.09 -0.03 13 8 0.10 -0.11 -0.08 -0.08 -0.05 -0.03 0.02 0.04 -0.02 14 8 0.01 0.02 -0.03 -0.07 -0.01 -0.05 -0.19 -0.09 -0.04 15 6 0.03 -0.06 0.04 -0.07 -0.06 0.00 -0.22 -0.19 -0.01 16 1 0.00 -0.10 0.07 -0.09 -0.08 0.01 -0.26 -0.25 0.02 17 1 0.12 -0.06 0.08 0.00 -0.05 0.04 -0.08 -0.19 0.04 18 1 -0.02 -0.11 0.05 -0.11 -0.09 0.01 -0.24 -0.24 0.00 19 6 -0.13 -0.14 0.17 -0.02 -0.08 0.05 0.02 0.04 -0.01 20 1 -0.18 -0.39 0.24 -0.01 -0.09 0.09 0.01 0.05 -0.02 21 1 -0.15 -0.12 0.20 -0.02 -0.16 0.06 0.02 0.04 -0.01 22 1 -0.22 0.07 0.28 -0.02 -0.01 0.10 0.02 0.04 -0.01 16 17 18 A A A Frequencies -- 451.9547 553.0507 569.0864 Red. masses -- 3.0131 4.5753 5.1835 Frc consts -- 0.3626 0.8245 0.9891 IR Inten -- 5.3202 4.5107 12.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.07 0.10 -0.11 0.06 -0.01 -0.01 0.01 2 1 0.04 -0.14 -0.13 -0.09 -0.11 0.19 0.03 -0.01 -0.02 3 6 -0.10 -0.01 0.04 0.13 -0.11 0.10 -0.05 0.01 -0.01 4 1 -0.28 0.10 0.31 0.03 -0.28 -0.07 -0.09 -0.03 -0.03 5 6 -0.02 -0.09 -0.18 0.08 0.28 -0.01 -0.07 0.11 0.03 6 1 0.02 -0.03 -0.31 0.12 0.35 -0.26 -0.24 0.13 0.04 7 6 0.00 -0.12 0.18 -0.13 0.00 0.12 0.09 0.24 0.10 8 1 -0.13 -0.18 0.63 -0.11 -0.35 0.40 -0.01 0.46 0.19 9 6 0.11 -0.01 -0.03 -0.17 0.07 -0.13 0.27 0.12 0.09 10 6 -0.04 0.05 0.07 0.06 0.03 -0.09 -0.01 0.00 0.00 11 8 0.00 0.00 -0.05 -0.12 -0.06 0.01 0.00 0.01 -0.01 12 8 -0.03 -0.08 -0.06 0.05 -0.12 0.01 -0.14 -0.18 0.03 13 8 -0.02 0.10 -0.02 0.09 0.00 -0.05 0.03 -0.07 -0.24 14 8 0.06 0.00 -0.02 -0.05 0.09 -0.03 0.01 0.00 0.00 15 6 0.05 0.04 0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 16 1 0.08 0.07 0.01 -0.09 -0.09 0.00 0.01 0.01 0.00 17 1 0.01 0.05 0.01 0.12 -0.02 0.04 0.00 0.01 0.00 18 1 0.03 0.04 0.01 -0.04 -0.07 0.00 0.01 0.01 0.00 19 6 0.04 0.12 -0.01 0.00 0.01 0.00 -0.04 -0.17 0.01 20 1 0.05 0.16 -0.03 -0.03 -0.08 0.01 -0.10 -0.39 0.07 21 1 0.05 0.09 -0.03 -0.02 0.03 0.03 -0.09 -0.26 0.09 22 1 0.06 0.08 -0.04 -0.02 0.08 0.04 -0.04 0.17 0.21 19 20 21 A A A Frequencies -- 626.2279 670.7508 757.5558 Red. masses -- 4.8013 5.3986 3.9553 Frc consts -- 1.1094 1.4311 1.3374 IR Inten -- 27.4715 30.6910 11.2201 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 -0.01 0.22 -0.04 0.12 0.01 -0.03 -0.09 2 1 0.32 -0.29 -0.51 0.27 0.07 0.21 -0.04 -0.04 -0.06 3 6 0.06 -0.05 -0.12 -0.07 0.07 -0.03 0.08 -0.02 0.04 4 1 -0.05 0.06 0.10 -0.17 -0.01 -0.04 0.23 -0.22 -0.33 5 6 0.00 0.01 0.03 -0.10 -0.08 0.00 -0.01 0.18 0.13 6 1 -0.17 -0.10 0.35 -0.06 -0.16 0.19 0.23 0.34 -0.36 7 6 0.02 0.06 -0.04 -0.06 -0.03 -0.06 -0.21 -0.08 0.01 8 1 0.02 -0.05 0.04 -0.10 0.19 -0.08 -0.13 0.16 -0.36 9 6 -0.10 0.05 -0.03 0.18 -0.09 0.07 0.25 -0.16 0.06 10 6 -0.09 0.20 0.43 0.24 0.05 -0.06 -0.08 0.05 0.11 11 8 0.01 -0.11 -0.11 -0.08 -0.18 0.07 0.01 0.02 -0.04 12 8 0.01 0.00 0.04 -0.03 0.04 -0.05 -0.02 0.00 -0.12 13 8 0.02 -0.02 0.01 -0.06 0.01 0.04 -0.06 0.02 0.03 14 8 0.00 0.03 -0.13 -0.10 0.24 -0.10 0.02 -0.05 0.00 15 6 -0.03 -0.02 0.00 -0.05 -0.02 -0.01 0.00 -0.01 0.00 16 1 -0.05 -0.05 0.01 -0.24 -0.22 0.00 0.04 0.03 0.00 17 1 0.10 0.00 0.07 0.42 -0.01 0.15 -0.10 -0.01 -0.03 18 1 -0.10 -0.08 0.01 -0.14 -0.19 0.01 0.02 0.03 0.00 19 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.01 0.05 0.01 20 1 -0.01 -0.05 0.00 0.02 0.09 -0.01 0.03 0.13 -0.02 21 1 -0.01 -0.03 0.01 0.02 0.01 -0.03 0.03 0.07 -0.03 22 1 -0.01 -0.01 0.01 0.01 -0.07 -0.05 0.02 -0.10 -0.07 22 23 24 A A A Frequencies -- 810.7376 918.9181 929.9582 Red. masses -- 1.7959 2.8871 1.9999 Frc consts -- 0.6955 1.4364 1.0190 IR Inten -- 17.7008 26.8735 52.8356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.03 0.02 0.07 -0.03 0.08 0.13 2 1 -0.05 -0.07 -0.02 0.01 -0.12 -0.12 0.15 -0.22 -0.38 3 6 0.02 -0.02 0.01 0.08 -0.04 -0.03 0.07 -0.08 -0.14 4 1 -0.11 -0.02 0.11 -0.06 0.08 0.21 -0.22 0.26 0.50 5 6 0.04 0.11 -0.06 0.04 0.02 -0.07 -0.01 0.05 0.02 6 1 -0.13 -0.14 0.58 0.10 -0.23 0.49 -0.20 0.07 0.03 7 6 0.01 0.06 -0.12 -0.13 -0.13 -0.08 -0.02 0.01 0.11 8 1 -0.15 -0.23 0.62 -0.08 -0.14 -0.17 0.09 0.22 -0.43 9 6 0.08 -0.03 0.00 0.03 -0.03 0.14 0.00 -0.01 -0.04 10 6 -0.02 -0.01 -0.04 0.01 0.02 -0.04 0.03 -0.01 -0.08 11 8 -0.02 0.03 -0.01 -0.02 0.03 -0.01 -0.01 0.01 0.01 12 8 0.01 0.02 -0.05 -0.07 0.04 0.12 0.02 -0.02 -0.06 13 8 -0.05 -0.02 0.08 0.05 0.00 -0.14 -0.01 0.00 0.04 14 8 0.01 -0.03 0.02 0.01 -0.04 0.02 0.00 -0.01 0.02 15 6 0.00 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.02 0.00 16 1 0.03 0.03 0.00 0.04 0.04 0.00 0.02 0.02 0.01 17 1 -0.09 -0.01 -0.03 -0.17 -0.03 -0.05 -0.07 -0.01 -0.02 18 1 0.01 0.03 0.00 0.00 0.03 -0.01 -0.02 0.01 0.00 19 6 -0.01 -0.05 0.01 0.04 0.13 -0.03 -0.01 -0.02 0.01 20 1 0.02 0.07 -0.02 -0.06 -0.22 0.02 0.02 0.09 -0.01 21 1 0.02 -0.02 -0.04 -0.04 0.04 0.09 0.02 0.00 -0.03 22 1 -0.01 -0.21 -0.09 0.02 0.51 0.22 0.00 -0.16 -0.08 25 26 27 A A A Frequencies -- 962.3498 976.8862 981.3754 Red. masses -- 1.8567 2.0725 1.3727 Frc consts -- 1.0131 1.1653 0.7789 IR Inten -- 31.6036 54.7350 61.0593 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.09 -0.04 -0.11 0.00 -0.11 0.05 -0.01 -0.04 2 1 -0.07 0.25 0.51 -0.31 0.23 0.35 -0.14 0.27 0.47 3 6 -0.05 0.05 0.01 0.03 -0.06 -0.01 0.06 -0.04 -0.07 4 1 -0.19 -0.04 0.01 -0.11 0.18 0.37 -0.15 0.31 0.53 5 6 0.02 0.03 -0.08 0.04 0.08 -0.05 -0.04 -0.04 0.08 6 1 -0.10 -0.16 0.42 -0.11 -0.08 0.34 0.05 0.13 -0.36 7 6 0.03 -0.02 0.12 -0.02 -0.02 0.05 -0.02 0.02 -0.07 8 1 0.14 0.19 -0.42 0.05 0.02 -0.21 -0.10 -0.05 0.25 9 6 -0.02 -0.01 -0.03 0.01 -0.03 0.01 0.01 0.01 0.01 10 6 -0.02 0.07 0.01 -0.04 -0.09 0.06 0.00 0.04 0.01 11 8 -0.05 0.04 -0.04 0.06 -0.06 0.04 -0.01 0.01 -0.01 12 8 0.01 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.01 0.01 13 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 0.03 -0.04 0.02 -0.06 0.05 -0.05 0.02 -0.01 0.01 15 6 -0.05 -0.05 0.01 0.10 0.09 0.00 -0.03 -0.02 0.00 16 1 0.06 0.06 -0.02 -0.10 -0.11 0.01 0.01 0.02 -0.01 17 1 -0.28 -0.05 -0.09 0.47 0.08 0.14 -0.12 -0.03 -0.04 18 1 0.04 0.06 -0.01 -0.01 -0.09 0.02 0.01 0.02 -0.01 19 6 0.00 -0.01 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 20 1 0.01 0.05 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 21 1 0.01 0.01 -0.01 0.00 0.03 0.01 -0.01 0.01 0.01 22 1 0.00 -0.07 -0.04 0.00 0.03 0.01 -0.01 0.01 0.01 28 29 30 A A A Frequencies -- 1064.1780 1067.7139 1069.6673 Red. masses -- 1.5553 2.0536 1.2734 Frc consts -- 1.0377 1.3793 0.8584 IR Inten -- 6.3271 11.4084 7.0399 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 -0.04 0.06 -0.06 0.00 0.00 0.01 2 1 0.09 0.03 0.03 -0.21 -0.03 -0.01 0.04 -0.01 -0.02 3 6 -0.05 0.02 -0.05 0.11 -0.04 0.10 -0.02 0.00 -0.02 4 1 -0.18 -0.03 0.00 0.36 0.08 0.03 -0.06 -0.02 -0.01 5 6 0.03 0.03 0.05 -0.06 -0.06 -0.10 0.01 0.01 0.02 6 1 0.04 0.06 -0.05 -0.14 -0.10 0.09 0.02 0.02 -0.01 7 6 0.04 0.01 -0.01 -0.08 -0.01 0.01 0.01 0.00 0.00 8 1 0.08 -0.14 0.00 -0.20 0.39 0.05 0.03 -0.07 -0.01 9 6 0.00 -0.04 0.01 0.01 0.06 -0.02 0.00 -0.01 0.00 10 6 -0.03 -0.02 0.00 0.06 0.05 0.01 -0.01 -0.02 -0.01 11 8 -0.01 0.01 -0.01 0.03 -0.03 0.02 0.00 0.00 0.00 12 8 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.03 -0.07 0.03 0.03 0.02 0.03 -0.01 -0.01 0.00 14 8 -0.02 -0.01 -0.01 0.06 0.01 0.00 0.01 -0.01 -0.05 15 6 0.04 0.02 0.01 -0.09 -0.02 0.01 -0.04 0.05 0.12 16 1 0.01 0.00 0.00 -0.14 -0.05 -0.08 -0.47 -0.21 -0.32 17 1 0.03 0.01 0.01 -0.07 -0.06 -0.08 0.00 -0.13 -0.24 18 1 0.01 0.00 0.01 0.15 0.03 -0.01 0.71 0.14 0.01 19 6 -0.09 0.10 -0.05 -0.09 -0.04 -0.03 0.01 0.01 0.01 20 1 0.20 0.30 0.23 0.17 0.29 0.14 -0.03 -0.04 -0.02 21 1 0.05 -0.70 -0.07 0.04 -0.51 -0.09 -0.01 0.08 0.02 22 1 0.26 0.33 0.16 0.17 0.03 0.04 -0.02 0.00 0.00 31 32 33 A A A Frequencies -- 1096.2539 1115.2356 1119.2165 Red. masses -- 4.2642 2.1543 2.4910 Frc consts -- 3.0193 1.5786 1.8384 IR Inten -- 4.0456 76.5089 104.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.06 -0.03 0.00 -0.01 -0.02 -0.02 0.00 2 1 0.23 0.05 0.03 -0.08 -0.03 -0.03 -0.01 -0.01 0.00 3 6 0.00 0.02 -0.05 -0.03 0.00 -0.01 -0.05 -0.01 -0.03 4 1 -0.08 0.01 0.02 -0.08 -0.04 -0.01 -0.23 -0.11 -0.01 5 6 0.04 -0.02 0.01 0.01 0.02 0.01 0.03 0.02 0.03 6 1 0.58 -0.13 0.06 -0.11 0.05 -0.01 0.16 0.00 0.01 7 6 -0.08 -0.11 -0.03 0.02 0.01 0.02 0.01 -0.02 -0.01 8 1 -0.01 -0.12 -0.16 0.06 -0.11 -0.04 0.10 -0.26 -0.09 9 6 0.05 0.14 0.01 -0.02 -0.08 0.01 0.02 0.02 0.02 10 6 -0.07 -0.04 -0.02 0.03 0.01 0.00 -0.03 -0.03 0.00 11 8 -0.03 0.04 -0.03 0.01 -0.02 0.01 -0.01 0.02 -0.01 12 8 -0.03 0.01 0.07 0.02 0.00 -0.04 -0.01 0.00 0.02 13 8 0.07 0.24 0.01 -0.02 0.13 0.11 0.02 0.04 -0.02 14 8 -0.12 -0.06 -0.02 0.03 0.03 0.00 0.20 0.00 0.07 15 6 0.15 0.06 0.04 -0.04 -0.03 -0.01 -0.21 0.05 -0.10 16 1 0.00 -0.03 -0.01 0.03 0.03 0.00 -0.36 -0.24 0.04 17 1 0.09 0.03 0.01 -0.07 -0.01 -0.01 0.57 0.07 0.17 18 1 0.07 0.01 0.03 0.00 0.03 -0.01 -0.19 -0.27 -0.03 19 6 -0.09 -0.27 -0.03 0.05 -0.12 -0.17 -0.03 -0.04 0.02 20 1 0.13 0.26 0.01 -0.08 -0.56 0.02 0.04 0.14 -0.01 21 1 0.04 -0.25 -0.14 -0.15 -0.15 0.17 0.03 -0.02 -0.06 22 1 0.06 -0.28 -0.08 -0.03 0.62 0.28 0.03 -0.13 -0.05 34 35 36 A A A Frequencies -- 1130.8876 1176.0118 1191.8142 Red. masses -- 2.0716 2.0033 1.3680 Frc consts -- 1.5609 1.6323 1.1449 IR Inten -- 5.1675 27.0965 126.5894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.04 -0.02 -0.02 0.01 0.02 -0.02 0.02 2 1 -0.20 -0.06 -0.03 0.18 0.08 0.01 0.66 0.35 0.04 3 6 -0.07 -0.02 -0.03 0.01 -0.02 -0.03 0.01 -0.03 0.04 4 1 -0.18 -0.06 0.00 -0.10 -0.04 0.03 0.38 0.18 0.04 5 6 0.04 0.04 0.03 0.02 0.00 0.00 0.00 0.00 -0.02 6 1 0.06 0.03 0.03 0.70 -0.14 0.10 -0.41 0.06 -0.03 7 6 0.01 -0.01 -0.01 -0.03 -0.04 0.00 -0.02 0.00 0.00 8 1 0.16 -0.41 -0.12 -0.14 0.40 0.05 0.03 -0.14 -0.03 9 6 0.02 -0.01 0.03 0.03 0.15 -0.06 0.00 -0.03 0.01 10 6 0.04 -0.01 0.02 -0.08 -0.10 0.01 -0.09 -0.10 0.00 11 8 0.05 -0.06 0.04 0.01 0.00 0.00 -0.02 0.02 -0.01 12 8 -0.01 0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 13 8 0.04 0.04 -0.05 -0.05 -0.08 0.07 0.01 0.02 -0.01 14 8 0.04 0.14 -0.04 0.05 0.09 -0.02 0.03 0.06 -0.01 15 6 -0.04 -0.12 0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 16 1 0.30 0.26 -0.03 0.12 0.13 -0.03 0.07 0.08 -0.03 17 1 -0.48 -0.07 -0.11 -0.05 0.00 0.01 0.02 0.01 0.03 18 1 0.10 0.25 -0.02 0.05 0.14 -0.02 0.03 0.11 -0.02 19 6 -0.04 -0.03 0.04 0.03 0.04 -0.02 0.00 -0.01 0.00 20 1 0.07 0.27 -0.01 -0.06 -0.25 0.04 0.01 0.03 -0.01 21 1 0.07 0.00 -0.11 -0.07 -0.07 0.14 0.01 0.01 -0.02 22 1 0.04 -0.22 -0.09 -0.08 0.07 0.02 0.02 0.01 0.01 37 38 39 A A A Frequencies -- 1227.2083 1237.8543 1238.5099 Red. masses -- 1.6693 1.0561 1.0610 Frc consts -- 1.4812 0.9535 0.9589 IR Inten -- 181.8894 37.2275 29.7864 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 0.01 -0.04 0.01 0.00 0.00 0.02 0.01 -0.01 3 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.24 -0.15 -0.02 0.01 0.00 0.00 -0.02 -0.02 0.00 5 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.17 -0.02 0.04 0.01 0.00 0.00 0.01 0.00 0.00 7 6 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.24 0.65 0.28 0.00 0.00 0.00 -0.02 0.05 0.02 9 6 -0.10 -0.16 0.04 0.00 0.00 0.00 -0.01 -0.02 0.01 10 6 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.04 0.06 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.01 -0.02 0.00 -0.02 0.02 0.05 -0.01 0.01 0.02 16 1 0.02 0.05 -0.06 0.21 0.36 -0.26 0.06 0.12 -0.10 17 1 0.04 0.02 0.07 0.26 -0.32 -0.56 0.09 -0.10 -0.17 18 1 0.00 0.14 -0.01 -0.18 -0.37 0.07 -0.06 -0.10 0.02 19 6 -0.03 -0.03 0.03 -0.02 0.00 -0.01 0.05 -0.01 0.03 20 1 -0.04 0.11 -0.12 0.03 -0.11 0.13 -0.13 0.35 -0.46 21 1 0.17 0.19 -0.29 0.02 0.10 -0.05 0.00 -0.31 0.09 22 1 0.21 0.09 0.09 0.21 -0.04 0.00 -0.64 0.17 0.03 40 41 42 A A A Frequencies -- 1246.2851 1247.6901 1264.6622 Red. masses -- 1.0752 1.1202 1.3998 Frc consts -- 0.9839 1.0275 1.3190 IR Inten -- 10.8471 88.3353 19.0149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.08 0.04 2 1 0.05 0.03 0.01 -0.09 -0.06 0.01 -0.07 -0.11 0.03 3 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.11 -0.01 -0.06 4 1 0.10 0.07 0.01 0.07 0.05 0.00 0.69 0.50 0.06 5 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.00 6 1 0.07 -0.01 0.01 -0.03 0.00 -0.01 0.41 -0.06 0.10 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.04 0.02 8 1 0.01 -0.03 -0.02 0.06 -0.16 -0.08 -0.01 0.08 0.05 9 6 0.01 0.02 -0.01 0.03 0.05 -0.01 -0.03 -0.06 0.01 10 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.04 0.00 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 8 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.01 0.01 -0.01 14 8 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.01 0.01 15 6 -0.01 0.04 -0.02 0.01 -0.03 0.02 -0.01 0.00 0.00 16 1 0.09 -0.14 0.47 -0.09 0.09 -0.38 -0.05 -0.02 -0.07 17 1 -0.23 -0.01 -0.14 0.17 0.02 0.13 0.02 0.01 0.02 18 1 0.27 -0.44 0.01 -0.23 0.37 -0.01 -0.07 0.04 0.00 19 6 -0.01 -0.01 0.04 -0.01 0.00 0.04 0.00 0.00 0.00 20 1 -0.22 -0.08 -0.28 -0.27 -0.14 -0.32 0.05 0.07 0.04 21 1 0.25 -0.01 -0.36 0.30 -0.03 -0.42 -0.04 0.04 0.05 22 1 0.14 0.15 0.12 0.18 0.15 0.13 -0.02 0.01 0.00 43 44 45 A A A Frequencies -- 1292.3158 1332.7223 1335.4890 Red. masses -- 1.6768 1.2642 1.2427 Frc consts -- 1.6500 1.3229 1.3058 IR Inten -- 202.8964 27.4749 38.6635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.05 0.00 -0.02 0.01 -0.02 0.00 -0.01 2 1 0.65 0.43 0.01 -0.04 -0.03 0.01 0.11 0.07 0.00 3 6 -0.02 -0.08 0.03 -0.04 0.01 -0.02 0.01 -0.02 0.01 4 1 -0.20 -0.17 0.03 0.03 0.05 -0.01 -0.02 -0.03 0.01 5 6 0.00 0.02 0.00 0.07 0.02 0.02 -0.03 0.00 -0.01 6 1 0.27 -0.05 0.07 -0.23 0.07 -0.03 0.15 -0.04 0.03 7 6 0.01 0.01 0.01 0.01 -0.06 -0.02 0.00 0.04 0.01 8 1 0.00 0.02 0.02 -0.09 0.23 0.08 0.03 -0.06 -0.01 9 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.01 10 6 0.12 0.12 -0.01 -0.01 -0.01 0.00 0.04 0.04 0.00 11 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 12 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.02 0.05 -0.01 0.01 0.03 -0.01 14 8 -0.01 -0.04 0.01 0.02 0.02 0.00 -0.04 -0.04 0.00 15 6 0.03 0.00 0.01 0.03 0.01 0.01 -0.06 -0.02 -0.01 16 1 -0.20 -0.14 -0.14 -0.20 -0.16 -0.09 0.33 0.26 0.15 17 1 -0.16 -0.01 -0.05 -0.24 0.00 -0.10 0.41 0.01 0.17 18 1 -0.25 -0.02 0.03 -0.25 -0.08 0.03 0.41 0.14 -0.06 19 6 0.00 0.00 0.00 0.01 0.06 0.01 0.01 0.05 0.01 20 1 0.00 0.02 -0.01 -0.20 -0.43 -0.02 -0.14 -0.31 -0.01 21 1 0.02 0.03 -0.03 0.07 -0.45 -0.02 0.05 -0.33 -0.01 22 1 0.03 0.02 0.02 -0.04 -0.38 -0.25 -0.03 -0.28 -0.18 46 47 48 A A A Frequencies -- 1343.0151 1778.6483 1798.8594 Red. masses -- 2.1461 9.7097 10.8027 Frc consts -- 2.2807 18.0982 20.5957 IR Inten -- 184.3340 66.9956 125.9421 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.33 0.43 -0.11 0.17 0.21 -0.06 2 1 -0.06 -0.03 -0.03 -0.18 0.13 -0.15 -0.08 0.10 -0.08 3 6 0.11 0.00 0.03 -0.31 -0.44 0.11 -0.25 -0.21 0.03 4 1 -0.02 -0.06 0.01 0.22 -0.07 0.16 -0.04 -0.16 0.07 5 6 -0.16 -0.05 -0.05 -0.20 0.20 0.02 0.46 -0.25 0.00 6 1 0.50 -0.16 0.08 0.18 0.03 0.08 0.02 -0.20 -0.07 7 6 -0.01 0.16 0.06 0.21 -0.20 -0.03 -0.34 0.29 0.04 8 1 0.17 -0.43 -0.12 0.10 0.07 0.07 -0.16 -0.07 -0.02 9 6 -0.02 -0.09 0.03 0.02 -0.02 -0.08 -0.11 0.11 0.33 10 6 -0.07 -0.07 0.00 -0.04 -0.02 0.00 -0.02 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.01 -0.01 -0.02 -0.02 0.02 0.06 0.08 -0.08 -0.24 13 8 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 14 8 0.03 0.04 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 15 6 0.04 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.21 -0.17 -0.09 0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.29 0.00 -0.13 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 -0.10 0.04 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 20 1 -0.07 -0.17 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 21 1 0.02 -0.19 0.01 0.00 0.01 0.00 -0.01 -0.03 0.01 22 1 -0.02 -0.15 -0.11 0.00 0.01 0.00 0.00 -0.05 -0.02 49 50 51 A A A Frequencies -- 1808.2643 1832.9985 2671.2563 Red. masses -- 11.8095 11.8956 1.0911 Frc consts -- 22.7513 23.5484 4.5874 IR Inten -- 442.7796 382.1347 65.8805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.05 -0.06 -0.06 0.01 0.00 0.00 0.00 2 1 -0.24 -0.16 0.00 0.02 -0.04 0.01 0.00 0.00 0.00 3 6 -0.04 -0.04 0.01 0.09 0.06 0.00 0.00 0.00 0.00 4 1 0.02 0.02 0.00 0.04 0.09 -0.02 0.00 0.00 0.00 5 6 0.06 -0.02 0.00 -0.28 0.16 0.00 0.00 0.00 0.00 6 1 0.02 -0.01 -0.01 -0.04 0.09 0.08 0.00 0.00 0.00 7 6 -0.04 0.05 0.01 0.21 -0.29 -0.09 0.00 0.00 0.00 8 1 -0.02 0.00 -0.01 0.15 0.00 0.10 0.01 0.00 0.00 9 6 0.03 -0.04 -0.08 -0.21 0.29 0.58 0.00 0.00 0.00 10 6 0.53 -0.44 0.36 0.09 -0.06 0.06 0.00 0.00 0.00 11 8 -0.31 0.31 -0.23 -0.05 0.05 -0.04 0.00 0.00 0.00 12 8 -0.02 0.02 0.05 0.14 -0.13 -0.38 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 14 8 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 -0.05 0.03 0.00 -0.01 0.00 -0.04 0.03 0.02 17 1 -0.11 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.05 0.01 0.00 -0.01 0.00 0.01 0.00 0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.01 0.09 -0.01 -0.01 20 1 0.00 0.01 -0.01 0.00 -0.05 0.03 -0.61 0.26 0.40 21 1 0.00 0.01 0.00 -0.01 -0.04 0.02 -0.49 -0.06 -0.37 22 1 0.00 0.01 0.01 -0.01 -0.09 -0.04 0.04 -0.04 0.06 52 53 54 A A A Frequencies -- 2673.5696 2687.2972 2690.2936 Red. masses -- 1.0907 1.0917 1.0919 Frc consts -- 4.5934 4.6449 4.6562 IR Inten -- 58.4424 62.9959 64.9480 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 0.00 0.00 0.00 0.02 -0.03 0.02 0.02 -0.03 0.02 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 -0.01 0.01 -0.01 -0.01 0.01 -0.01 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 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.04 0.07 0.00 0.00 0.00 0.02 -0.07 0.05 16 1 0.50 -0.49 -0.23 0.02 -0.02 -0.01 -0.27 0.25 0.17 17 1 -0.02 -0.01 0.05 -0.01 -0.03 0.02 0.11 0.68 -0.33 18 1 -0.08 -0.04 -0.66 0.00 0.00 0.01 -0.03 -0.08 -0.48 19 6 0.01 0.00 0.00 0.01 -0.02 0.09 0.00 0.00 0.00 20 1 -0.05 0.02 0.03 0.31 -0.13 -0.15 0.02 -0.01 -0.01 21 1 -0.03 0.00 -0.02 -0.46 -0.06 -0.27 -0.02 0.00 -0.01 22 1 0.00 -0.01 0.01 0.08 0.39 -0.64 0.00 0.02 -0.03 55 56 57 A A A Frequencies -- 2701.2894 2717.5281 2721.3586 Red. masses -- 1.0684 1.0722 1.0729 Frc consts -- 4.5935 4.6651 4.6815 IR Inten -- 14.6132 48.8581 261.1981 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.03 -0.01 0.03 -0.02 0.01 -0.02 0.02 2 1 -0.31 0.59 -0.45 0.15 -0.29 0.22 -0.16 0.30 -0.23 3 6 -0.01 0.03 -0.02 -0.02 0.03 -0.02 0.01 -0.04 0.03 4 1 0.23 -0.41 0.32 0.20 -0.36 0.28 -0.26 0.46 -0.36 5 6 -0.01 -0.01 0.00 -0.01 -0.05 -0.02 0.00 -0.04 -0.01 6 1 0.01 0.09 0.04 0.09 0.63 0.27 0.06 0.46 0.19 7 6 0.00 0.00 0.00 0.03 0.00 0.01 0.03 0.00 0.01 8 1 0.05 0.01 0.01 -0.32 -0.09 -0.10 -0.37 -0.10 -0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.01 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 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 0.01 -0.01 58 59 60 A A A Frequencies -- 2736.3006 2755.3366 2757.2775 Red. masses -- 1.0753 1.0225 1.0222 Frc consts -- 4.7438 4.5735 4.5787 IR Inten -- 244.8228 16.8168 28.2944 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 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.06 0.10 -0.08 0.00 -0.01 0.01 0.00 0.01 -0.01 5 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.47 0.20 0.00 -0.03 -0.01 0.00 0.01 0.01 7 6 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.78 0.21 0.25 -0.03 -0.01 -0.01 0.02 0.01 0.01 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 16 1 0.01 -0.01 0.00 -0.03 0.03 0.02 -0.35 0.36 0.18 17 1 0.00 0.01 -0.01 -0.01 -0.05 0.02 -0.08 -0.56 0.29 18 1 0.00 0.00 0.02 0.00 0.00 -0.05 -0.04 -0.04 -0.55 19 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.01 -0.41 0.16 0.26 0.03 -0.01 -0.02 21 1 0.03 0.00 0.02 0.46 0.04 0.32 -0.04 0.00 -0.03 22 1 0.00 0.01 -0.02 0.06 0.32 -0.55 -0.01 -0.03 0.05 ------------------- - 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 -- 1276.042623404.388284281.58047 X 0.99982 0.01789 0.00647 Y -0.01791 0.99984 0.00302 Z -0.00642 -0.00313 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06788 0.02544 0.02023 Rotational constants (GHZ): 1.41433 0.53012 0.42151 Zero-point vibrational energy 411067.0 (Joules/Mol) 98.24738 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.26 34.90 50.73 57.37 72.07 (Kelvin) 139.25 157.26 182.86 252.14 266.82 315.89 379.68 408.96 493.61 593.69 650.26 795.72 818.79 901.00 965.06 1089.95 1166.47 1322.12 1338.00 1384.60 1405.52 1411.98 1531.11 1536.20 1539.01 1577.26 1604.57 1610.30 1627.09 1692.02 1714.75 1765.68 1780.99 1781.94 1793.12 1795.15 1819.56 1859.35 1917.49 1921.47 1932.30 2559.07 2588.15 2601.69 2637.27 3843.34 3846.67 3866.42 3870.73 3886.55 3909.91 3915.42 3936.92 3964.31 3967.10 Zero-point correction= 0.156567 (Hartree/Particle) Thermal correction to Energy= 0.170804 Thermal correction to Enthalpy= 0.171748 Thermal correction to Gibbs Free Energy= 0.111427 Sum of electronic and zero-point Energies= -0.068411 Sum of electronic and thermal Energies= -0.054175 Sum of electronic and thermal Enthalpies= -0.053231 Sum of electronic and thermal Free Energies= -0.113551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.181 46.822 126.955 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 31.298 Vibrational 105.403 40.861 54.357 Vibration 1 0.593 1.985 6.407 Vibration 2 0.593 1.985 6.251 Vibration 3 0.594 1.982 5.509 Vibration 4 0.594 1.981 5.265 Vibration 5 0.595 1.978 4.814 Vibration 6 0.603 1.951 3.518 Vibration 7 0.606 1.942 3.281 Vibration 8 0.611 1.926 2.990 Vibration 9 0.627 1.873 2.378 Vibration 10 0.632 1.860 2.273 Vibration 11 0.647 1.811 1.963 Vibration 12 0.670 1.739 1.636 Vibration 13 0.683 1.703 1.508 Vibration 14 0.722 1.589 1.198 Vibration 15 0.776 1.443 0.917 Vibration 16 0.811 1.357 0.790 Vibration 17 0.908 1.133 0.538 Vibration 18 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.558737D-51 -51.252792 -118.013916 Total V=0 0.579360D+21 20.762948 47.808455 Vib (Bot) 0.415199D-65 -65.381744 -150.547028 Vib (Bot) 1 0.923708D+01 0.965535 2.223226 Vib (Bot) 2 0.853877D+01 0.931396 2.144618 Vib (Bot) 3 0.586961D+01 0.768609 1.769788 Vib (Bot) 4 0.518911D+01 0.715093 1.646562 Vib (Bot) 5 0.412662D+01 0.615595 1.417459 Vib (Bot) 6 0.212176D+01 0.326696 0.752245 Vib (Bot) 7 0.187415D+01 0.272804 0.628154 Vib (Bot) 8 0.160522D+01 0.205535 0.473263 Vib (Bot) 9 0.114796D+01 0.059925 0.137983 Vib (Bot) 10 0.108098D+01 0.033817 0.077866 Vib (Bot) 11 0.901096D+00 -0.045229 -0.104144 Vib (Bot) 12 0.734623D+00 -0.133935 -0.308398 Vib (Bot) 13 0.674880D+00 -0.170774 -0.393221 Vib (Bot) 14 0.540173D+00 -0.267467 -0.615866 Vib (Bot) 15 0.427918D+00 -0.368639 -0.848823 Vib (Bot) 16 0.378832D+00 -0.421553 -0.970662 Vib (Bot) 17 0.282926D+00 -0.548327 -1.262569 Vib (Bot) 18 0.270687D+00 -0.567533 -1.306792 Vib (V=0) 0.430524D+07 6.633997 15.275343 Vib (V=0) 1 0.975061D+01 0.989032 2.277330 Vib (V=0) 2 0.905340D+01 0.956812 2.203141 Vib (V=0) 3 0.639087D+01 0.805560 1.854870 Vib (V=0) 4 0.571314D+01 0.756875 1.742769 Vib (V=0) 5 0.465680D+01 0.668088 1.538329 Vib (V=0) 6 0.267988D+01 0.428115 0.985771 Vib (V=0) 7 0.243970D+01 0.387336 0.891874 Vib (V=0) 8 0.218129D+01 0.338714 0.779917 Vib (V=0) 9 0.175212D+01 0.243564 0.560826 Vib (V=0) 10 0.169101D+01 0.228147 0.525328 Vib (V=0) 11 0.153052D+01 0.184839 0.425608 Vib (V=0) 12 0.138863D+01 0.142588 0.328321 Vib (V=0) 13 0.133992D+01 0.127078 0.292609 Vib (V=0) 14 0.123606D+01 0.092040 0.211930 Vib (V=0) 15 0.115811D+01 0.063751 0.146793 Vib (V=0) 16 0.112731D+01 0.052042 0.119831 Vib (V=0) 17 0.107450D+01 0.031205 0.071853 Vib (V=0) 18 0.106857D+01 0.028803 0.066321 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.154383D+07 6.188601 14.249779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010386 -0.000001500 -0.000001845 2 1 0.000001771 -0.000002645 -0.000000433 3 6 -0.000001574 0.000005234 0.000000852 4 1 0.000000238 -0.000000466 0.000001386 5 6 0.000000281 0.000005055 -0.000000591 6 1 -0.000000608 0.000000253 -0.000000882 7 6 0.000008361 0.000000142 0.000001405 8 1 0.000000041 -0.000000831 -0.000000147 9 6 -0.000005230 -0.000010871 -0.000006868 10 6 0.000007489 0.000002966 0.000000880 11 8 -0.000001832 -0.000001556 -0.000000409 12 8 0.000001209 0.000001565 0.000002268 13 8 0.000003251 0.000003187 0.000004431 14 8 -0.000001756 0.000001420 0.000001242 15 6 0.000001597 -0.000008996 -0.000003171 16 1 -0.000000877 0.000002643 0.000001212 17 1 -0.000001062 0.000000182 -0.000000067 18 1 -0.000000904 0.000002748 0.000000876 19 6 0.000000907 -0.000002132 0.000001898 20 1 -0.000000744 0.000002113 -0.000000680 21 1 0.000000342 0.000001065 -0.000000534 22 1 -0.000000514 0.000000424 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010871 RMS 0.000003273 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009300 RMS 0.000002268 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 --- 0.00009 0.00024 0.00138 0.00180 0.00426 Eigenvalues --- 0.01566 0.01607 0.01872 0.02160 0.02337 Eigenvalues --- 0.02530 0.03093 0.03509 0.05059 0.05238 Eigenvalues --- 0.06009 0.06017 0.06043 0.06050 0.10410 Eigenvalues --- 0.10586 0.10804 0.11136 0.11308 0.11386 Eigenvalues --- 0.12000 0.12342 0.12907 0.13508 0.14233 Eigenvalues --- 0.14293 0.14576 0.14870 0.14965 0.17559 Eigenvalues --- 0.17844 0.21524 0.21631 0.22829 0.25877 Eigenvalues --- 0.25881 0.26232 0.26298 0.26742 0.27149 Eigenvalues --- 0.27235 0.27694 0.27736 0.31273 0.36171 Eigenvalues --- 0.36563 0.41540 0.41958 0.43742 0.50344 Eigenvalues --- 0.50408 0.76774 0.79744 0.91049 0.92413 Angle between quadratic step and forces= 82.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020067 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07839 0.00000 0.00000 0.00001 0.00001 2.07840 R2 2.52876 0.00001 0.00000 0.00001 0.00001 2.52876 R3 2.79092 0.00000 0.00000 -0.00002 -0.00002 2.79090 R4 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 R5 2.77500 0.00001 0.00000 0.00002 0.00002 2.77502 R6 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 R7 2.52382 0.00001 0.00000 0.00001 0.00001 2.52383 R8 2.07073 0.00000 0.00000 -0.00001 -0.00001 2.07072 R9 2.80172 0.00000 0.00000 0.00002 0.00002 2.80174 R10 2.27969 0.00000 0.00000 0.00001 0.00001 2.27969 R11 2.60731 -0.00001 0.00000 -0.00003 -0.00003 2.60728 R12 2.28665 0.00000 0.00000 0.00000 0.00000 2.28665 R13 2.60774 0.00000 0.00000 0.00001 0.00001 2.60775 R14 2.74726 0.00000 0.00000 0.00001 0.00001 2.74727 R15 2.74531 0.00000 0.00000 0.00000 0.00000 2.74530 R16 2.06945 0.00000 0.00000 0.00001 0.00001 2.06946 R17 2.06896 0.00000 0.00000 -0.00001 -0.00001 2.06895 R18 2.06804 0.00000 0.00000 0.00001 0.00001 2.06804 R19 2.07030 0.00000 0.00000 -0.00001 -0.00001 2.07029 R20 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06925 A1 2.14897 0.00000 0.00000 -0.00002 -0.00002 2.14894 A2 2.02270 0.00000 0.00000 -0.00001 -0.00001 2.02269 A3 2.11150 0.00000 0.00000 0.00003 0.00003 2.11152 A4 2.11859 0.00000 0.00000 0.00001 0.00001 2.11860 A5 2.15828 0.00000 0.00000 -0.00001 -0.00001 2.15827 A6 2.00606 0.00000 0.00000 0.00000 0.00000 2.00606 A7 1.98672 0.00000 0.00000 -0.00001 -0.00001 1.98672 A8 2.19915 0.00000 0.00000 -0.00001 -0.00001 2.19914 A9 2.09714 0.00000 0.00000 0.00001 0.00001 2.09715 A10 2.13260 0.00000 0.00000 0.00002 0.00002 2.13262 A11 2.18099 0.00000 0.00000 -0.00002 -0.00002 2.18097 A12 1.96910 0.00000 0.00000 0.00000 0.00000 1.96911 A13 2.24731 0.00000 0.00000 -0.00003 -0.00003 2.24728 A14 1.90237 0.00000 0.00000 0.00002 0.00002 1.90238 A15 2.13279 0.00000 0.00000 0.00002 0.00002 2.13281 A16 2.26415 0.00000 0.00000 0.00003 0.00003 2.26418 A17 1.89441 0.00000 0.00000 -0.00001 -0.00001 1.89441 A18 2.12461 0.00000 0.00000 -0.00002 -0.00002 2.12459 A19 2.04063 0.00000 0.00000 0.00000 0.00000 2.04062 A20 2.03245 0.00000 0.00000 0.00001 0.00001 2.03246 A21 1.92053 0.00000 0.00000 -0.00004 -0.00004 1.92050 A22 1.79083 0.00000 0.00000 0.00001 0.00001 1.79084 A23 1.90456 0.00000 0.00000 0.00003 0.00003 1.90459 A24 1.95519 0.00000 0.00000 0.00002 0.00002 1.95521 A25 1.93163 0.00000 0.00000 -0.00005 -0.00005 1.93158 A26 1.95581 0.00000 0.00000 0.00003 0.00003 1.95584 A27 1.93223 0.00000 0.00000 -0.00002 -0.00002 1.93221 A28 1.88771 0.00000 0.00000 -0.00001 -0.00001 1.88769 A29 1.79537 0.00000 0.00000 -0.00001 -0.00001 1.79536 A30 1.93539 0.00000 0.00000 0.00001 0.00001 1.93540 A31 1.95380 0.00000 0.00000 0.00002 0.00002 1.95382 A32 1.95376 0.00000 0.00000 0.00000 0.00000 1.95376 D1 -3.13356 0.00000 0.00000 0.00006 0.00006 -3.13350 D2 0.03380 0.00000 0.00000 0.00002 0.00002 0.03383 D3 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D4 -3.11598 0.00000 0.00000 -0.00003 -0.00003 -3.11601 D5 -3.01419 0.00000 0.00000 0.00006 0.00006 -3.01414 D6 0.12328 0.00000 0.00000 0.00006 0.00006 0.12334 D7 0.13503 0.00000 0.00000 0.00011 0.00011 0.13513 D8 -3.01068 0.00000 0.00000 0.00011 0.00011 -3.01058 D9 2.27006 0.00000 0.00000 -0.00011 -0.00011 2.26996 D10 -0.89171 0.00000 0.00000 -0.00009 -0.00009 -0.89180 D11 -0.84727 0.00000 0.00000 -0.00014 -0.00014 -0.84741 D12 2.27414 0.00000 0.00000 -0.00012 -0.00012 2.27402 D13 -3.12572 0.00000 0.00000 -0.00001 -0.00001 -3.12573 D14 -0.02039 0.00000 0.00000 0.00000 0.00000 -0.02039 D15 -0.00548 0.00000 0.00000 0.00001 0.00001 -0.00547 D16 3.09986 0.00000 0.00000 0.00002 0.00002 3.09987 D17 -1.83338 0.00000 0.00000 0.00004 0.00004 -1.83333 D18 1.34876 0.00000 0.00000 0.00003 0.00003 1.34879 D19 1.27493 0.00000 0.00000 0.00005 0.00005 1.27498 D20 -1.82612 0.00000 0.00000 0.00004 0.00004 -1.82608 D21 3.13775 0.00000 0.00000 0.00004 0.00004 3.13779 D22 0.03351 0.00000 0.00000 0.00003 0.00003 0.03355 D23 3.13456 0.00000 0.00000 0.00005 0.00005 3.13461 D24 -0.01076 0.00000 0.00000 0.00005 0.00005 -0.01071 D25 -0.70220 0.00000 0.00000 -0.00004 -0.00004 -0.70224 D26 1.42149 0.00000 0.00000 -0.00004 -0.00004 1.42145 D27 -2.79218 0.00000 0.00000 -0.00005 -0.00005 -2.79223 D28 0.92576 0.00000 0.00000 0.00046 0.00046 0.92622 D29 3.00933 0.00000 0.00000 0.00047 0.00047 3.00980 D30 -1.19683 0.00000 0.00000 0.00053 0.00053 -1.19631 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.159318D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0998 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3382 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4769 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1005 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4685 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3355 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0958 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4826 -DE/DX = 0.0 ! ! R10 R(9,12) 1.2064 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3797 -DE/DX = 0.0 ! ! R12 R(10,11) 1.21 -DE/DX = 0.0 ! ! R13 R(10,14) 1.38 -DE/DX = 0.0 ! ! R14 R(13,19) 1.4538 -DE/DX = 0.0 ! ! R15 R(14,15) 1.4528 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0951 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0948 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0944 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0956 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0946 -DE/DX = 0.0 ! ! R21 R(19,22) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.1266 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.892 -DE/DX = 0.0 ! ! A3 A(3,1,10) 120.9798 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.3861 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.6603 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.9387 -DE/DX = 0.0 ! ! A7 A(3,5,6) 113.8308 -DE/DX = 0.0 ! ! A8 A(3,5,7) 126.002 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.1572 -DE/DX = 0.0 ! ! A10 A(5,7,8) 122.189 -DE/DX = 0.0 ! ! A11 A(5,7,9) 124.9614 -DE/DX = 0.0 ! ! A12 A(8,7,9) 112.8212 -DE/DX = 0.0 ! ! A13 A(7,9,12) 128.7617 -DE/DX = 0.0 ! ! A14 A(7,9,13) 108.9975 -DE/DX = 0.0 ! ! A15 A(12,9,13) 122.1998 -DE/DX = 0.0 ! ! A16 A(1,10,11) 129.7263 -DE/DX = 0.0 ! ! A17 A(1,10,14) 108.5419 -DE/DX = 0.0 ! ! A18 A(11,10,14) 121.7314 -DE/DX = 0.0 ! ! A19 A(9,13,19) 116.9194 -DE/DX = 0.0 ! ! A20 A(10,14,15) 116.451 -DE/DX = 0.0 ! ! A21 A(14,15,16) 110.0385 -DE/DX = 0.0 ! ! A22 A(14,15,17) 102.6068 -DE/DX = 0.0 ! ! A23 A(14,15,18) 109.1232 -DE/DX = 0.0 ! ! A24 A(16,15,17) 112.0243 -DE/DX = 0.0 ! ! A25 A(16,15,18) 110.6743 -DE/DX = 0.0 ! ! A26 A(17,15,18) 112.0598 -DE/DX = 0.0 ! ! A27 A(13,19,20) 110.7085 -DE/DX = 0.0 ! ! A28 A(13,19,21) 108.1575 -DE/DX = 0.0 ! ! A29 A(13,19,22) 102.8671 -DE/DX = 0.0 ! ! A30 A(20,19,21) 110.8897 -DE/DX = 0.0 ! ! A31 A(20,19,22) 111.9446 -DE/DX = 0.0 ! ! A32 A(21,19,22) 111.9421 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.5397 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 1.9367 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -0.0091 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -178.5328 -DE/DX = 0.0 ! ! D5 D(2,1,10,11) -172.7005 -DE/DX = 0.0 ! ! D6 D(2,1,10,14) 7.0635 -DE/DX = 0.0 ! ! D7 D(3,1,10,11) 7.7365 -DE/DX = 0.0 ! ! D8 D(3,1,10,14) -172.4995 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 130.0651 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -51.0911 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -48.545 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 130.2988 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -179.0906 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) -1.1681 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) -0.3138 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) 177.6087 -DE/DX = 0.0 ! ! D17 D(5,7,9,12) -105.0447 -DE/DX = 0.0 ! ! D18 D(5,7,9,13) 77.2783 -DE/DX = 0.0 ! ! D19 D(8,7,9,12) 73.0478 -DE/DX = 0.0 ! ! D20 D(8,7,9,13) -104.6292 -DE/DX = 0.0 ! ! D21 D(7,9,13,19) 179.7797 -DE/DX = 0.0 ! ! D22 D(12,9,13,19) 1.9203 -DE/DX = 0.0 ! ! D23 D(1,10,14,15) 179.597 -DE/DX = 0.0 ! ! D24 D(11,10,14,15) -0.6164 -DE/DX = 0.0 ! ! D25 D(9,13,19,20) -40.2333 -DE/DX = 0.0 ! ! D26 D(9,13,19,21) 81.4456 -DE/DX = 0.0 ! ! D27 D(9,13,19,22) -159.9801 -DE/DX = 0.0 ! ! D28 D(10,14,15,16) 53.0421 -DE/DX = 0.0 ! ! D29 D(10,14,15,17) 172.422 -DE/DX = 0.0 ! ! D30 D(10,14,15,18) -68.5736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H10O4|FD915|13-Mar-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-0.5814345253,0.6653754094,-0.4465562806|H,-0. 1523908677,-0.173616522,-1.0136991469|C,0.1215427913,1.750652824,-0.10 20739636|H,-0.3350299432,2.5707020116,0.4725915593|C,1.5259567797,1.96 28697785,-0.4748762477|H,1.7223099937,2.9465850331,-0.925087816|C,2.52 62041028,1.0969883288,-0.2919911107|H,3.5576058796,1.3268109156,-0.582 0410601|C,2.3918671208,-0.2332562058,0.348731373|C,-2.0018906797,0.527 4621077,-0.0664408662|O,-2.747166115,1.3318325214,0.4451847365|O,2.736 4220878,-0.578382237,1.4521226771|O,1.8261485142,-1.1110333333,-0.5529 98354|O,-2.423367368,-0.7440862619,-0.3978068581|C,-3.8046949495,-1.06 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BARNUM 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 Mar 13 22:57:50 2018.