Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6920. 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 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Additional Reactions\cyclobuten e\Friday\cyclobutene_reminimisation_PM6_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 -0.74176 -2.36839 0.23218 C -0.74131 -1.02764 -0.49616 C 0.83581 -1.13155 -0.42632 C 0.59715 -2.45309 0.29858 H -1.57047 -2.96494 0.52891 H -1.1399 -1.06004 -1.53093 H 1.30368 -1.23446 -1.42924 H 1.31021 -3.14673 0.67343 C -1.34195 0.14904 0.26129 C 1.5546 -0.0476 0.36337 O 0.77426 0.77581 0.99825 O -0.5019 1.14116 0.25832 O 2.33767 0.63413 -0.61482 O -2.40211 0.63062 -0.55163 C -3.20027 1.6729 0.05671 H -3.89955 1.93082 -0.74807 H -3.72905 1.28378 0.93039 H -2.56934 2.52953 0.31549 C 2.98918 1.83358 -0.14809 H 3.7715 1.58008 0.57106 H 3.4124 2.24726 -1.07078 H 2.24961 2.51844 0.28368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5258 estimate D2E/DX2 ! ! R2 R(1,4) 1.3432 estimate D2E/DX2 ! ! R3 R(1,5) 1.0633 estimate D2E/DX2 ! ! R4 R(2,3) 1.5821 estimate D2E/DX2 ! ! R5 R(2,6) 1.1094 estimate D2E/DX2 ! ! R6 R(2,9) 1.5228 estimate D2E/DX2 ! ! R7 R(3,4) 1.5261 estimate D2E/DX2 ! ! R8 R(3,7) 1.1115 estimate D2E/DX2 ! ! R9 R(3,10) 1.5216 estimate D2E/DX2 ! ! R10 R(4,8) 1.0631 estimate D2E/DX2 ! ! R11 R(9,12) 1.3 estimate D2E/DX2 ! ! R12 R(9,14) 1.4201 estimate D2E/DX2 ! ! R13 R(10,11) 1.3 estimate D2E/DX2 ! ! R14 R(10,13) 1.4265 estimate D2E/DX2 ! ! R15 R(13,19) 1.4426 estimate D2E/DX2 ! ! R16 R(14,15) 1.4469 estimate D2E/DX2 ! ! R17 R(15,16) 1.0969 estimate D2E/DX2 ! ! R18 R(15,17) 1.0929 estimate D2E/DX2 ! ! R19 R(15,18) 1.0949 estimate D2E/DX2 ! ! R20 R(19,20) 1.0925 estimate D2E/DX2 ! ! R21 R(19,21) 1.0962 estimate D2E/DX2 ! ! R22 R(19,22) 1.0965 estimate D2E/DX2 ! ! A1 A(2,1,4) 94.5144 estimate D2E/DX2 ! ! A2 A(2,1,5) 128.7859 estimate D2E/DX2 ! ! A3 A(4,1,5) 136.6918 estimate D2E/DX2 ! ! A4 A(1,2,3) 85.4983 estimate D2E/DX2 ! ! A5 A(1,2,6) 114.8017 estimate D2E/DX2 ! ! A6 A(1,2,9) 116.1947 estimate D2E/DX2 ! ! A7 A(3,2,6) 113.4177 estimate D2E/DX2 ! ! A8 A(3,2,9) 114.9595 estimate D2E/DX2 ! ! A9 A(6,2,9) 110.1695 estimate D2E/DX2 ! ! A10 A(2,3,4) 85.523 estimate D2E/DX2 ! ! A11 A(2,3,7) 112.698 estimate D2E/DX2 ! ! A12 A(2,3,10) 116.5535 estimate D2E/DX2 ! ! A13 A(4,3,7) 114.4736 estimate D2E/DX2 ! ! A14 A(4,3,10) 116.3758 estimate D2E/DX2 ! ! A15 A(7,3,10) 109.5983 estimate D2E/DX2 ! ! A16 A(1,4,3) 94.4623 estimate D2E/DX2 ! ! A17 A(1,4,8) 136.6502 estimate D2E/DX2 ! ! A18 A(3,4,8) 128.8758 estimate D2E/DX2 ! ! A19 A(2,9,12) 109.4922 estimate D2E/DX2 ! ! A20 A(2,9,14) 105.7689 estimate D2E/DX2 ! ! A21 A(12,9,14) 102.8437 estimate D2E/DX2 ! ! A22 A(3,10,11) 114.9056 estimate D2E/DX2 ! ! A23 A(3,10,13) 104.1163 estimate D2E/DX2 ! ! A24 A(11,10,13) 111.2052 estimate D2E/DX2 ! ! A25 A(10,13,19) 115.0518 estimate D2E/DX2 ! ! A26 A(9,14,15) 114.5462 estimate D2E/DX2 ! ! A27 A(14,15,16) 102.2733 estimate D2E/DX2 ! ! A28 A(14,15,17) 110.276 estimate D2E/DX2 ! ! A29 A(14,15,18) 110.1868 estimate D2E/DX2 ! ! A30 A(16,15,17) 111.2115 estimate D2E/DX2 ! ! A31 A(16,15,18) 110.9036 estimate D2E/DX2 ! ! A32 A(17,15,18) 111.6189 estimate D2E/DX2 ! ! A33 A(13,19,20) 110.0876 estimate D2E/DX2 ! ! A34 A(13,19,21) 102.4632 estimate D2E/DX2 ! ! A35 A(13,19,22) 110.0045 estimate D2E/DX2 ! ! A36 A(20,19,21) 111.4197 estimate D2E/DX2 ! ! A37 A(20,19,22) 111.6361 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.863 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.3392 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 114.0917 estimate D2E/DX2 ! ! D3 D(4,1,2,9) -115.3188 estimate D2E/DX2 ! ! D4 D(5,1,2,3) -178.7674 estimate D2E/DX2 ! ! D5 D(5,1,2,6) -65.015 estimate D2E/DX2 ! ! D6 D(5,1,2,9) 65.5746 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.3517 estimate D2E/DX2 ! ! D8 D(2,1,4,8) -179.1152 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 178.6331 estimate D2E/DX2 ! ! D10 D(5,1,4,8) -0.1305 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.2986 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 114.3894 estimate D2E/DX2 ! ! D13 D(1,2,3,10) -117.6235 estimate D2E/DX2 ! ! D14 D(6,2,3,4) -115.4143 estimate D2E/DX2 ! ! D15 D(6,2,3,7) -0.7263 estimate D2E/DX2 ! ! D16 D(6,2,3,10) 127.2608 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 116.5579 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -128.7541 estimate D2E/DX2 ! ! D19 D(9,2,3,10) -0.767 estimate D2E/DX2 ! ! D20 D(1,2,9,12) 128.3299 estimate D2E/DX2 ! ! D21 D(1,2,9,14) -121.4894 estimate D2E/DX2 ! ! D22 D(3,2,9,12) 30.7162 estimate D2E/DX2 ! ! D23 D(3,2,9,14) 140.897 estimate D2E/DX2 ! ! D24 D(6,2,9,12) -98.9252 estimate D2E/DX2 ! ! D25 D(6,2,9,14) 11.2555 estimate D2E/DX2 ! ! D26 D(2,3,4,1) 0.3391 estimate D2E/DX2 ! ! D27 D(2,3,4,8) 179.2489 estimate D2E/DX2 ! ! D28 D(7,3,4,1) -112.592 estimate D2E/DX2 ! ! D29 D(7,3,4,8) 66.3178 estimate D2E/DX2 ! ! D30 D(10,3,4,1) 117.8346 estimate D2E/DX2 ! ! D31 D(10,3,4,8) -63.2556 estimate D2E/DX2 ! ! D32 D(2,3,10,11) 6.1431 estimate D2E/DX2 ! ! D33 D(2,3,10,13) -115.7258 estimate D2E/DX2 ! ! D34 D(4,3,10,11) -92.5076 estimate D2E/DX2 ! ! D35 D(4,3,10,13) 145.6234 estimate D2E/DX2 ! ! D36 D(7,3,10,11) 135.6253 estimate D2E/DX2 ! ! D37 D(7,3,10,13) 13.7564 estimate D2E/DX2 ! ! D38 D(2,9,14,15) 173.8881 estimate D2E/DX2 ! ! D39 D(12,9,14,15) -71.2769 estimate D2E/DX2 ! ! D40 D(3,10,13,19) 172.1427 estimate D2E/DX2 ! ! D41 D(11,10,13,19) 47.8552 estimate D2E/DX2 ! ! D42 D(10,13,19,20) 68.2969 estimate D2E/DX2 ! ! D43 D(10,13,19,21) -173.0789 estimate D2E/DX2 ! ! D44 D(10,13,19,22) -55.1345 estimate D2E/DX2 ! ! D45 D(9,14,15,16) 176.6729 estimate D2E/DX2 ! ! D46 D(9,14,15,17) -64.961 estimate D2E/DX2 ! ! D47 D(9,14,15,18) 58.7019 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741758 -2.368389 0.232176 2 6 0 -0.741306 -1.027640 -0.496161 3 6 0 0.835814 -1.131547 -0.426322 4 6 0 0.597147 -2.453086 0.298579 5 1 0 -1.570474 -2.964940 0.528914 6 1 0 -1.139898 -1.060043 -1.530929 7 1 0 1.303677 -1.234461 -1.429244 8 1 0 1.310209 -3.146733 0.673429 9 6 0 -1.341953 0.149036 0.261287 10 6 0 1.554596 -0.047596 0.363367 11 8 0 0.774263 0.775812 0.998253 12 8 0 -0.501904 1.141159 0.258316 13 8 0 2.337673 0.634134 -0.614817 14 8 0 -2.402106 0.630616 -0.551627 15 6 0 -3.200269 1.672903 0.056714 16 1 0 -3.899549 1.930822 -0.748074 17 1 0 -3.729046 1.283782 0.930395 18 1 0 -2.569339 2.529527 0.315493 19 6 0 2.989179 1.833583 -0.148088 20 1 0 3.771497 1.580076 0.571063 21 1 0 3.412400 2.247260 -1.070784 22 1 0 2.249608 2.518443 0.283678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525806 0.000000 3 C 2.110007 1.582081 0.000000 4 C 1.343224 2.110679 1.526076 0.000000 5 H 1.063342 2.343380 3.172385 2.239114 0.000000 6 H 2.231328 1.109356 2.264665 2.881839 2.838482 7 H 2.868783 2.257294 1.111458 2.229261 3.884544 8 H 2.238547 3.172887 2.344243 1.063069 2.890029 9 C 2.588148 1.522850 2.618276 3.245387 3.133798 10 C 3.267496 2.640159 1.521580 2.589843 4.278360 11 O 3.573681 2.789742 2.381432 3.308579 4.439740 12 O 3.517832 2.308731 2.724594 3.758741 4.251484 13 O 4.383542 3.500812 2.325670 3.659870 5.434617 14 O 3.516409 2.347583 3.688502 4.384927 3.845413 15 C 4.733614 3.693928 4.938444 5.612722 4.938501 16 H 5.423629 4.334796 5.648477 6.366664 5.569899 17 H 4.769670 4.037861 5.339704 5.751462 4.782495 18 H 5.228439 4.080922 5.054584 5.903673 5.588600 19 C 5.632145 4.714262 3.675104 4.929184 6.653915 20 H 6.006221 5.320201 4.118970 5.139761 7.013958 21 H 6.344994 5.320567 4.297728 5.647482 7.386142 22 H 5.729926 4.704085 3.978108 5.238984 6.687350 6 7 8 9 10 6 H 0.000000 7 H 2.451901 0.000000 8 H 3.900832 2.842193 0.000000 9 C 2.171344 3.430935 4.250402 0.000000 10 C 3.445824 2.164501 3.124182 2.905010 0.000000 11 O 3.664852 3.195969 3.972292 2.326873 1.300000 12 O 2.907529 3.428054 4.673552 1.300000 2.377681 13 O 3.975298 2.285626 4.124344 3.813466 1.426467 14 O 2.326054 4.240466 5.436029 1.420096 4.117363 15 C 3.772894 5.562946 6.629754 2.411920 5.065856 16 H 4.144129 6.128342 7.412409 3.276411 5.907380 17 H 4.272624 6.102274 6.714878 2.726457 5.478226 18 H 4.282241 5.675559 6.884689 2.678834 4.863198 19 C 5.228250 3.727623 5.319528 4.665189 2.420423 20 H 5.959060 4.244170 5.330210 5.318948 2.758098 21 H 5.645654 4.086268 6.046209 5.364777 3.282467 22 H 5.252343 4.232396 5.755745 4.302778 2.659689 11 12 13 14 15 11 O 0.000000 12 O 1.519733 0.000000 13 O 2.250849 3.013741 0.000000 14 O 3.537306 2.127776 4.740202 0.000000 15 C 4.181887 2.757638 5.674398 1.446895 0.000000 16 H 5.121351 3.630479 6.371977 1.992853 1.096904 17 H 4.532376 3.299466 6.294029 2.093749 1.092858 18 H 3.836842 2.491008 5.341981 2.094213 1.094917 19 C 2.709028 3.582216 1.442558 5.538585 6.194920 20 H 3.132530 4.307251 2.087335 6.346281 6.991330 21 H 3.661399 4.279222 1.991261 6.057354 6.732647 22 H 2.392493 3.077072 2.089418 5.089211 5.519747 16 17 18 19 20 16 H 0.000000 17 H 1.806928 0.000000 18 H 1.805293 1.809670 0.000000 19 C 6.915491 6.826416 5.621065 0.000000 20 H 7.791540 7.514989 6.416617 1.092458 0.000000 21 H 7.325904 7.478854 6.146758 1.096181 1.808244 22 H 6.262742 6.138969 4.819065 1.096549 1.810875 21 22 21 H 0.000000 22 H 1.805600 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 -0.753060 2.466468 -0.221449 2 6 0 -0.748742 1.123171 0.502165 3 6 0 0.828055 1.230727 0.430587 4 6 0 0.585569 2.554288 -0.289341 5 1 0 -1.583457 3.062268 -0.514980 6 1 0 -1.146013 1.151076 1.537572 7 1 0 1.297042 1.331125 1.433239 8 1 0 1.296632 3.250786 -0.662700 9 6 0 -1.347870 -0.052129 -0.258615 10 6 0 1.548109 0.151113 -0.363870 11 8 0 0.768700 -0.671741 -1.000607 12 8 0 -0.505683 -1.042441 -0.260256 13 8 0 2.333965 -0.532360 0.610864 14 8 0 -2.405891 -0.538850 0.554014 15 6 0 -3.202623 -1.580713 -0.056923 16 1 0 -3.900265 -1.842968 0.747885 17 1 0 -3.733410 -1.189666 -0.928523 18 1 0 -2.570198 -2.435058 -0.319557 19 6 0 2.987426 -1.728752 0.139048 20 1 0 3.768230 -1.471030 -0.580250 21 1 0 3.412775 -2.144755 1.059717 22 1 0 2.248752 -2.413684 -0.294137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3407161 0.8151089 0.5581044 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.423077012179 4.660949111526 -0.418478195880 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.414917895429 2.122485978794 0.948954902177 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.564797271876 2.325737023894 0.813690992546 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.106565398552 4.826904330508 -0.546775750554 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.992299172625 5.786848363030 -0.973170990695 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.165651541056 2.175218777146 2.905590250322 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.451053220988 2.515460954201 2.708429262958 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.450278649604 6.143094607871 -1.252322161766 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 -2.547105298446 -0.098509027145 -0.488711522090 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 2.925502097094 0.285561460043 -0.687614110419 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 1.452632248745 -1.269405615249 -1.890872792342 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 -0.955601896075 -1.969927453119 -0.491812252655 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 4.410555050366 -1.006014191622 1.154364747029 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 -4.546474992854 -1.018279854407 1.046935572144 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 -6.052080982414 -2.987114747399 -0.107569686596 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 -7.370432669055 -3.482705165573 1.413298053498 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 -7.055122031462 -2.248142163375 -1.754654790915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -4.856969995429 -4.601593203947 -0.603874441422 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 5.645416605309 -3.266867223932 0.262763165227 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 7.120922110143 -2.779844356188 -1.096514078822 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 6.449210676187 -4.052999678705 2.002575604692 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 4.249526365062 -4.561202657015 -0.555837667730 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 435.8909139201 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) = 0.131637475021E-01 A.U. after 19 cycles NFock= 18 Conv=0.71D-08 -V/T= 1.0003 ********************************************************************** 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 -- -1.18043 -1.14443 -1.10526 -1.09730 -1.05211 Alpha occ. eigenvalues -- -0.97280 -0.93390 -0.88635 -0.85374 -0.80014 Alpha occ. eigenvalues -- -0.75238 -0.68719 -0.67831 -0.66927 -0.62344 Alpha occ. eigenvalues -- -0.61658 -0.59392 -0.57620 -0.57066 -0.54746 Alpha occ. eigenvalues -- -0.54056 -0.52371 -0.50334 -0.49044 -0.48045 Alpha occ. eigenvalues -- -0.47309 -0.45220 -0.44309 -0.41147 -0.39687 Alpha occ. eigenvalues -- -0.38383 -0.36979 -0.30563 Alpha virt. eigenvalues -- -0.05892 0.00364 0.01317 0.04229 0.08503 Alpha virt. eigenvalues -- 0.09117 0.09331 0.10980 0.11749 0.13096 Alpha virt. eigenvalues -- 0.13443 0.15366 0.17327 0.17683 0.18058 Alpha virt. eigenvalues -- 0.18228 0.18805 0.19256 0.19733 0.20731 Alpha virt. eigenvalues -- 0.20878 0.21218 0.21939 0.22259 0.23611 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18043 -1.14443 -1.10526 -1.09730 -1.05211 1 1 C 1S 0.15770 -0.32417 0.21356 -0.11124 0.04801 2 1PX 0.05389 -0.12606 0.07138 -0.03665 0.01530 3 1PY -0.06519 0.08499 -0.04051 0.01836 -0.00609 4 1PZ 0.02522 -0.04372 0.02844 -0.01298 0.00787 5 2 C 1S 0.28272 -0.29998 0.15717 -0.08189 0.03723 6 1PX 0.02230 -0.11638 0.01559 -0.01002 0.00176 7 1PY -0.05830 -0.11037 0.09394 -0.03702 0.01670 8 1PZ -0.05595 0.04982 -0.00635 0.01427 0.00287 9 3 C 1S 0.19289 -0.34788 0.13334 -0.00183 0.03827 10 1PX -0.07583 0.09178 -0.05289 0.06175 0.01195 11 1PY 0.00132 -0.04566 0.08681 -0.09834 0.02145 12 1PZ -0.02916 0.05669 -0.00592 -0.02268 0.02920 13 4 C 1S 0.14761 -0.32883 0.20496 -0.10098 0.04555 14 1PX -0.05163 0.10324 -0.06932 0.04166 -0.01442 15 1PY -0.06025 0.10489 -0.04448 0.01112 -0.00440 16 1PZ 0.02815 -0.05591 0.03309 -0.01609 0.01168 17 5 H 1S 0.03820 -0.08171 0.06107 -0.03219 0.01460 18 6 H 1S 0.09992 -0.09023 0.06595 -0.02617 0.01753 19 7 H 1S 0.05987 -0.11378 0.04796 0.00209 0.03538 20 8 H 1S 0.03355 -0.08441 0.05631 -0.02756 0.01398 21 9 C 1S 0.45619 0.09873 -0.03452 -0.02286 0.01791 22 1PX 0.10729 -0.10325 -0.25328 -0.09746 0.01239 23 1PY -0.15670 -0.17478 0.11814 0.00382 -0.00794 24 1PZ 0.09527 0.03505 0.08717 0.02892 0.00496 25 10 C 1S 0.08401 -0.21114 -0.08065 0.36308 -0.02555 26 1PX -0.06362 0.09289 0.03951 -0.05992 0.23129 27 1PY 0.01640 0.00883 0.09264 -0.21660 0.01950 28 1PZ 0.01677 -0.00659 0.02319 -0.02571 0.20820 29 11 O 1S 0.06128 -0.22467 -0.22229 0.53780 -0.49341 30 1PX -0.04205 -0.04649 0.02980 0.16181 -0.03372 31 1PY 0.04498 -0.07669 -0.03133 0.11793 -0.10394 32 1PZ 0.05016 -0.06986 -0.07681 0.12815 -0.04606 33 12 O 1S 0.53944 0.16214 -0.50514 -0.16188 0.04996 34 1PX -0.15105 -0.10798 0.01272 0.06555 -0.06192 35 1PY 0.21321 0.00561 -0.12894 -0.01920 -0.01394 36 1PZ 0.01538 0.00761 0.03381 0.00344 0.02465 37 13 O 1S 0.00392 -0.06422 -0.08851 0.41437 0.66706 38 1PX -0.01837 0.04075 0.01370 -0.05333 0.04309 39 1PY 0.01273 -0.01891 0.01848 -0.04202 -0.08310 40 1PZ -0.00423 0.03613 0.03499 -0.15293 -0.12522 41 14 O 1S 0.33119 0.40659 0.52783 0.28798 -0.07484 42 1PX 0.11958 0.02163 -0.03823 -0.03108 0.02449 43 1PY -0.00419 -0.06198 -0.04560 -0.04391 0.02007 44 1PZ -0.11430 -0.11362 -0.10571 -0.05716 0.01116 45 15 C 1S 0.09340 0.16903 0.21434 0.13270 -0.04912 46 1PX 0.06413 0.07139 0.06835 0.03924 -0.00834 47 1PY 0.05052 0.07396 0.09939 0.05597 -0.01643 48 1PZ 0.00960 0.02897 0.04727 0.02840 -0.01017 49 16 H 1S 0.02297 0.05586 0.07955 0.05026 -0.02072 50 17 H 1S 0.03598 0.06295 0.08131 0.05001 -0.01910 51 18 H 1S 0.04564 0.06750 0.07097 0.04504 -0.01592 52 19 C 1S -0.00743 -0.01215 -0.04336 0.17826 0.28942 53 1PX -0.00073 0.01299 0.01716 -0.06866 -0.07108 54 1PY -0.00150 -0.01070 -0.01990 0.09032 0.14121 55 1PZ -0.00145 0.00457 -0.00154 0.00646 0.04821 56 20 H 1S -0.00287 -0.00529 -0.01620 0.06897 0.10941 57 21 H 1S -0.00324 -0.00080 -0.01375 0.05591 0.11055 58 22 H 1S -0.00193 -0.01017 -0.02117 0.08119 0.09985 6 7 8 9 10 O O O O O Eigenvalues -- -0.97280 -0.93390 -0.88635 -0.85374 -0.80014 1 1 C 1S 0.08044 0.24691 -0.10355 -0.33992 -0.03263 2 1PX 0.09957 0.01925 -0.15267 0.05404 -0.10561 3 1PY 0.05505 0.01468 -0.13528 -0.04720 -0.12327 4 1PZ -0.01989 -0.00454 0.06268 0.02601 0.10963 5 2 C 1S -0.22037 0.04677 0.37476 -0.04574 0.25070 6 1PX 0.13463 -0.07490 -0.07894 0.15308 0.06737 7 1PY 0.13363 0.08682 -0.11258 -0.08825 0.10181 8 1PZ -0.00038 -0.03853 0.00082 0.05995 0.12078 9 3 C 1S 0.09972 -0.30153 -0.02262 0.38542 0.07916 10 1PX 0.03882 -0.14020 -0.09922 0.06972 -0.12587 11 1PY 0.06414 0.13673 -0.11293 -0.02840 -0.03499 12 1PZ -0.02731 -0.00462 0.05530 0.00123 0.13508 13 4 C 1S 0.19945 0.10102 -0.33195 -0.01737 -0.27711 14 1PX -0.01763 -0.12958 0.00964 0.18542 -0.04025 15 1PY -0.00969 0.06755 -0.04855 -0.12104 -0.09407 16 1PZ 0.01120 -0.02558 0.01881 0.06067 0.08563 17 5 H 1S 0.01745 0.11238 -0.03641 -0.20138 -0.02658 18 6 H 1S -0.12238 0.01518 0.17631 -0.02020 0.16463 19 7 H 1S 0.04129 -0.16305 -0.01083 0.18213 0.07150 20 8 H 1S 0.08175 0.03017 -0.17288 0.00334 -0.19949 21 9 C 1S -0.29282 0.01329 0.21526 -0.05646 -0.30394 22 1PX 0.10101 0.00033 0.08999 0.01195 0.08317 23 1PY -0.14275 0.01334 0.19516 -0.03454 0.10214 24 1PZ -0.16827 -0.01636 0.02055 0.01180 0.01114 25 10 C 1S 0.02142 -0.31774 -0.02904 0.12084 -0.17690 26 1PX 0.00050 -0.03481 -0.01519 -0.09882 -0.03029 27 1PY 0.03292 -0.11212 -0.00497 0.17396 -0.00914 28 1PZ 0.03016 -0.20580 0.00114 0.00271 0.08451 29 11 O 1S -0.01108 0.22522 -0.04927 -0.12895 0.09500 30 1PX -0.05586 -0.03213 0.00445 0.00938 -0.22663 31 1PY -0.02366 -0.06369 0.02261 0.06181 -0.15312 32 1PZ 0.02074 -0.05833 -0.00808 0.02179 0.05953 33 12 O 1S 0.27529 0.04338 -0.19714 -0.01901 0.24081 34 1PX 0.04738 0.02221 -0.02625 -0.00438 0.33025 35 1PY -0.06026 -0.00609 0.09752 0.00050 -0.11363 36 1PZ -0.06156 -0.03920 0.02208 0.02803 -0.07268 37 13 O 1S 0.01890 -0.12924 -0.02026 -0.31871 0.08456 38 1PX -0.00917 0.21778 0.01219 0.06268 0.01940 39 1PY 0.01813 -0.30703 -0.02465 -0.09329 -0.02760 40 1PZ -0.00013 0.04111 0.00816 -0.00164 0.07290 41 14 O 1S -0.12289 -0.00785 -0.31423 0.04825 0.26003 42 1PX -0.28666 -0.01019 -0.03858 -0.00751 -0.22418 43 1PY -0.27908 -0.00117 -0.03695 -0.01642 -0.06281 44 1PZ -0.00160 -0.00433 -0.04686 0.02027 0.18442 45 15 C 1S 0.50077 0.01993 0.41153 -0.04353 -0.10406 46 1PX -0.02106 -0.00294 -0.09270 0.01416 0.01600 47 1PY -0.00729 -0.00092 -0.10409 0.01600 0.10440 48 1PZ 0.02771 -0.00177 -0.06680 0.01828 0.13963 49 16 H 1S 0.23890 0.00945 0.20669 -0.02006 -0.01251 50 17 H 1S 0.21644 0.01052 0.22233 -0.02913 -0.09591 51 18 H 1S 0.21526 0.00889 0.20666 -0.02473 -0.10808 52 19 C 1S -0.01504 0.45701 0.04251 0.43261 -0.03957 53 1PX -0.00060 0.01796 0.00530 0.07870 -0.01347 54 1PY 0.00118 -0.01417 -0.00664 -0.12509 0.01992 55 1PZ 0.00028 0.02996 0.00289 -0.03164 0.03714 56 20 H 1S -0.00670 0.19932 0.01926 0.22428 -0.03543 57 21 H 1S -0.00673 0.22285 0.02277 0.22682 -0.00889 58 22 H 1S -0.00607 0.19556 0.01724 0.21283 -0.02500 11 12 13 14 15 O O O O O Eigenvalues -- -0.75238 -0.68719 -0.67831 -0.66927 -0.62344 1 1 C 1S 0.33994 -0.04875 -0.14123 0.13045 0.09932 2 1PX -0.21047 0.03880 0.10260 -0.15813 -0.23997 3 1PY 0.05352 -0.04731 0.03809 0.14196 0.28524 4 1PZ -0.03184 0.15747 0.00259 -0.02537 -0.07366 5 2 C 1S 0.00463 0.08240 0.15684 -0.10411 -0.00820 6 1PX -0.06534 0.06032 -0.18321 -0.08591 -0.05908 7 1PY 0.13238 0.20087 -0.14611 0.03904 -0.11747 8 1PZ -0.04094 0.30274 0.17649 0.07731 0.21965 9 3 C 1S -0.09823 0.03767 -0.18652 0.14310 0.09627 10 1PX 0.05943 -0.08924 0.01327 0.19766 0.14695 11 1PY -0.20502 0.15736 0.01138 -0.02346 -0.07166 12 1PZ -0.05190 0.17689 -0.03053 0.18426 0.21575 13 4 C 1S -0.23718 -0.05644 0.25938 -0.04819 0.01094 14 1PX -0.20506 -0.02300 0.17615 0.00663 0.12390 15 1PY 0.01044 -0.06003 0.22753 0.04632 0.21027 16 1PZ -0.03544 0.14050 -0.11388 0.03557 -0.04108 17 5 H 1S 0.28299 -0.08596 -0.10777 0.19876 0.29336 18 6 H 1S -0.00259 0.19773 0.21816 0.02150 0.14919 19 7 H 1S -0.06890 0.09667 -0.09588 0.22429 0.21508 20 8 H 1S -0.18246 -0.09234 0.32172 -0.00957 0.16050 21 9 C 1S -0.12471 -0.19559 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orbital populations: 1 1 1 C 1S 1.12325 2 1PX 1.03999 3 1PY 0.99893 4 1PZ 1.03752 5 2 C 1S 1.12378 6 1PX 1.01843 7 1PY 0.96827 8 1PZ 1.06127 9 3 C 1S 1.11743 10 1PX 0.94213 11 1PY 0.99677 12 1PZ 1.09509 13 4 C 1S 1.12986 14 1PX 1.01419 15 1PY 0.99897 16 1PZ 0.96462 17 5 H 1S 0.83218 18 6 H 1S 0.80172 19 7 H 1S 0.81840 20 8 H 1S 0.83476 21 9 C 1S 1.19413 22 1PX 0.72951 23 1PY 0.87610 24 1PZ 0.63030 25 10 C 1S 1.21883 26 1PX 0.76177 27 1PY 0.78540 28 1PZ 0.89267 29 11 O 1S 1.89695 30 1PX 1.32148 31 1PY 1.64760 32 1PZ 1.48320 33 12 O 1S 1.89328 34 1PX 1.43523 35 1PY 1.50282 36 1PZ 1.44409 37 13 O 1S 1.85639 38 1PX 1.68579 39 1PY 1.44296 40 1PZ 1.48555 41 14 O 1S 1.85829 42 1PX 1.54482 43 1PY 1.57475 44 1PZ 1.44216 45 15 C 1S 1.10344 46 1PX 1.02434 47 1PY 0.96319 48 1PZ 1.10218 49 16 H 1S 0.83487 50 17 H 1S 0.86050 51 18 H 1S 0.84149 52 19 C 1S 1.09752 53 1PX 1.05684 54 1PY 0.89606 55 1PZ 1.11474 56 20 H 1S 0.87220 57 21 H 1S 0.85800 58 22 H 1S 0.85304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.199683 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171746 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151417 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.107637 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.832182 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.801716 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 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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 6.470703 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.420027 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.193150 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834865 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860496 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841486 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.165162 0.000000 0.000000 0.000000 20 H 0.000000 0.872195 0.000000 0.000000 21 H 0.000000 0.000000 0.857995 0.000000 22 H 0.000000 0.000000 0.000000 0.853036 Mulliken charges: 1 1 C -0.199683 2 C -0.171746 3 C -0.151417 4 C -0.107637 5 H 0.167818 6 H 0.198284 7 H 0.181597 8 H 0.165241 9 C 0.569964 10 C 0.341339 11 O -0.349233 12 O -0.275413 13 O -0.470703 14 O -0.420027 15 C -0.193150 16 H 0.165135 17 H 0.139504 18 H 0.158514 19 C -0.165162 20 H 0.127805 21 H 0.142005 22 H 0.146964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031865 2 C 0.026538 3 C 0.030180 4 C 0.057604 9 C 0.569964 10 C 0.341339 11 O -0.349233 12 O -0.275413 13 O -0.470703 14 O -0.420027 15 C 0.270003 19 C 0.251612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1629 Y= 1.0802 Z= -0.0630 Tot= 3.3429 N-N= 4.358909139201D+02 E-N=-7.878784998536D+02 KE=-3.964431380996D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.180431 -1.019701 2 O -1.144434 -1.061736 3 O -1.105257 -0.934363 4 O -1.097304 -0.944215 5 O -1.052108 -0.902986 6 O -0.972799 -0.901702 7 O -0.933896 -0.913679 8 O -0.886353 -0.858762 9 O -0.853736 -0.861506 10 O -0.800138 -0.713354 11 O -0.752385 -0.717309 12 O -0.687190 -0.594236 13 O -0.678314 -0.630361 14 O -0.669271 -0.574310 15 O -0.623437 -0.574376 16 O -0.616578 -0.520046 17 O -0.593919 -0.526499 18 O -0.576196 -0.503513 19 O -0.570661 -0.530363 20 O -0.547461 -0.517839 21 O -0.540557 -0.493656 22 O -0.523712 -0.429414 23 O -0.503338 -0.457537 24 O -0.490444 -0.444120 25 O -0.480453 -0.430135 26 O -0.473093 -0.436189 27 O -0.452200 -0.429836 28 O -0.443088 -0.401358 29 O -0.411472 -0.325775 30 O -0.396872 -0.321179 31 O -0.383826 -0.355407 32 O -0.369787 -0.264005 33 O -0.305633 -0.232692 34 V -0.058924 -0.276540 35 V 0.003638 -0.216394 36 V 0.013169 -0.283092 37 V 0.042290 -0.187389 38 V 0.085029 -0.219727 39 V 0.091165 -0.210108 40 V 0.093314 -0.200397 41 V 0.109805 -0.198960 42 V 0.117486 -0.120158 43 V 0.130964 -0.199952 44 V 0.134432 -0.116531 45 V 0.153662 -0.205852 46 V 0.173271 -0.142752 47 V 0.176833 -0.244154 48 V 0.180584 -0.258488 49 V 0.182280 -0.241009 50 V 0.188051 -0.222724 51 V 0.192561 -0.166843 52 V 0.197332 -0.266773 53 V 0.207314 -0.204041 54 V 0.208778 -0.247810 55 V 0.212177 -0.226033 56 V 0.219387 -0.232215 57 V 0.222587 -0.239287 58 V 0.236115 -0.270686 Total kinetic energy from orbitals=-3.964431380996D+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 -0.000080490 -0.002251703 -0.000788020 2 6 -0.011716092 -0.025239141 0.029997776 3 6 0.021736574 -0.012146707 0.013831659 4 6 -0.001254032 -0.000618733 -0.002273525 5 1 -0.000151207 0.000359814 0.000151028 6 1 -0.003018708 0.003723821 0.000861684 7 1 0.000153921 0.000392675 0.000110915 8 1 0.000798099 -0.000062589 0.000798747 9 6 0.054788085 0.073204005 -0.119494434 10 6 -0.050548618 0.061717568 -0.020588938 11 8 0.117393394 -0.069514268 0.037587470 12 8 -0.113520430 0.010279918 0.017649868 13 8 0.010736176 -0.018164222 0.012336114 14 8 -0.023498098 -0.026641589 0.037157380 15 6 -0.001992018 0.003663560 -0.005335169 16 1 -0.000968167 0.001085474 0.000017190 17 1 0.000235485 -0.000958140 -0.000726857 18 1 0.001096641 0.000629372 0.000130551 19 6 0.000370891 0.001661484 -0.002775577 20 1 -0.000809898 -0.000532714 0.000042704 21 1 0.000288655 0.000170422 0.000546744 22 1 -0.000040163 -0.000758306 0.000762691 ------------------------------------------------------------------- Cartesian Forces: Max 0.119494434 RMS 0.032236299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137050782 RMS 0.043749312 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00464 0.00480 0.00546 0.01071 0.01129 Eigenvalues --- 0.01132 0.01342 0.01426 0.01788 0.03358 Eigenvalues --- 0.03693 0.05165 0.05226 0.06361 0.06676 Eigenvalues --- 0.06744 0.07698 0.08569 0.10120 0.10181 Eigenvalues --- 0.10622 0.10957 0.10970 0.15989 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18966 0.19426 0.19913 0.23991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26789 Eigenvalues --- 0.29780 0.30094 0.30215 0.32446 0.32668 Eigenvalues --- 0.34027 0.34067 0.34108 0.34251 0.34484 Eigenvalues --- 0.34530 0.38084 0.38120 0.38655 0.39237 Eigenvalues --- 0.41501 0.42446 0.50821 0.67193 0.67193 RFO step: Lambda=-3.88916865D-01 EMin= 4.63691920D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.29870665 RMS(Int)= 0.01354510 Iteration 2 RMS(Cart)= 0.03229138 RMS(Int)= 0.00081108 Iteration 3 RMS(Cart)= 0.00056188 RMS(Int)= 0.00078723 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00078723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88335 0.01038 0.00000 0.00795 0.00895 2.89231 R2 2.53832 -0.02549 0.00000 -0.01357 -0.01293 2.52540 R3 2.00943 -0.00004 0.00000 -0.00003 -0.00003 2.00940 R4 2.98970 0.12830 0.00000 0.10246 0.10181 3.09151 R5 2.09638 0.00017 0.00000 0.00012 0.00012 2.09650 R6 2.87777 0.04530 0.00000 0.03361 0.03361 2.91138 R7 2.88387 -0.01308 0.00000 -0.00992 -0.01080 2.87306 R8 2.10035 -0.00007 0.00000 -0.00005 -0.00005 2.10030 R9 2.87537 0.03294 0.00000 0.02439 0.02439 2.89976 R10 2.00891 0.00086 0.00000 0.00057 0.00057 2.00948 R11 2.45664 -0.06555 0.00000 -0.03163 -0.03163 2.42502 R12 2.68359 -0.00666 0.00000 -0.00419 -0.00419 2.67940 R13 2.45664 -0.09614 0.00000 -0.04639 -0.04639 2.41026 R14 2.69563 -0.01012 0.00000 -0.00644 -0.00644 2.68919 R15 2.72604 -0.00010 0.00000 -0.00006 -0.00006 2.72598 R16 2.73424 0.00160 0.00000 0.00105 0.00105 2.73529 R17 2.07285 0.00086 0.00000 0.00060 0.00060 2.07345 R18 2.06520 -0.00035 0.00000 -0.00025 -0.00025 2.06496 R19 2.06909 0.00116 0.00000 0.00081 0.00081 2.06990 R20 2.06445 -0.00043 0.00000 -0.00030 -0.00030 2.06415 R21 2.07148 -0.00028 0.00000 -0.00020 -0.00020 2.07128 R22 2.07218 -0.00015 0.00000 -0.00010 -0.00010 2.07208 A1 1.64959 0.03657 0.00000 0.02857 0.02906 1.67864 A2 2.24774 -0.01831 0.00000 -0.01443 -0.01516 2.23257 A3 2.38572 -0.01891 0.00000 -0.01485 -0.01553 2.37019 A4 1.49223 -0.04287 0.00000 -0.03321 -0.03373 1.45850 A5 2.00367 0.01673 0.00000 0.00865 0.00756 2.01123 A6 2.02798 0.00356 0.00000 0.00215 0.00201 2.02999 A7 1.97951 -0.00482 0.00000 -0.00757 -0.00689 1.97262 A8 2.00642 0.11870 0.00000 0.12144 0.12152 2.12795 A9 1.92282 -0.07236 0.00000 -0.07132 -0.07217 1.85066 A10 1.49266 -0.01067 0.00000 -0.00716 -0.00620 1.48646 A11 1.96695 -0.03809 0.00000 -0.04194 -0.04236 1.92459 A12 2.03424 0.12251 0.00000 0.13050 0.13198 2.16623 A13 1.99794 0.01333 0.00000 0.00938 0.00800 2.00594 A14 2.03114 -0.05082 0.00000 -0.05495 -0.05519 1.97595 A15 1.91285 -0.02760 0.00000 -0.02689 -0.02882 1.88403 A16 1.64868 0.01703 0.00000 0.01190 0.01090 1.65958 A17 2.38500 -0.00949 0.00000 -0.00675 -0.00658 2.37841 A18 2.24931 -0.00826 0.00000 -0.00587 -0.00568 2.24363 A19 1.91100 0.13705 0.00000 0.12380 0.12375 2.03475 A20 1.84602 -0.01309 0.00000 -0.00676 -0.00722 1.83880 A21 1.79496 -0.03468 0.00000 -0.02578 -0.02677 1.76819 A22 2.00548 0.11696 0.00000 0.10771 0.10680 2.11228 A23 1.81717 -0.02014 0.00000 -0.00794 -0.00960 1.80757 A24 1.94090 -0.00044 0.00000 0.00818 0.00542 1.94631 A25 2.00803 0.00056 0.00000 0.00045 0.00045 2.00848 A26 1.99921 0.01270 0.00000 0.01018 0.01018 2.00939 A27 1.78501 0.00223 0.00000 0.00211 0.00211 1.78712 A28 1.92468 -0.00186 0.00000 -0.00175 -0.00175 1.92292 A29 1.92312 -0.00073 0.00000 -0.00069 -0.00069 1.92243 A30 1.94101 -0.00021 0.00000 -0.00018 -0.00018 1.94083 A31 1.93563 -0.00019 0.00000 -0.00013 -0.00013 1.93550 A32 1.94812 0.00080 0.00000 0.00069 0.00069 1.94881 A33 1.92139 -0.00146 0.00000 -0.00141 -0.00141 1.91999 A34 1.78832 0.00152 0.00000 0.00148 0.00148 1.78980 A35 1.91994 -0.00065 0.00000 -0.00063 -0.00064 1.91931 A36 1.94464 0.00027 0.00000 0.00029 0.00029 1.94493 A37 1.94842 -0.00026 0.00000 -0.00035 -0.00035 1.94806 A38 1.93492 0.00067 0.00000 0.00073 0.00073 1.93565 D1 0.00592 -0.00516 0.00000 -0.00791 -0.00809 -0.00217 D2 1.99128 -0.02870 0.00000 -0.03090 -0.03074 1.96054 D3 -2.01269 -0.11738 0.00000 -0.12790 -0.12816 -2.14085 D4 -3.12008 0.03171 0.00000 0.03238 0.03245 -3.08763 D5 -1.13473 0.00817 0.00000 0.00938 0.00980 -1.12493 D6 1.14449 -0.08051 0.00000 -0.08761 -0.08762 1.05687 D7 -0.00614 0.00507 0.00000 0.00798 0.00846 0.00232 D8 -3.12615 0.04349 0.00000 0.04624 0.04640 -3.07975 D9 3.11774 -0.03673 0.00000 -0.03773 -0.03734 3.08040 D10 -0.00228 0.00169 0.00000 0.00053 0.00060 -0.00168 D11 -0.00521 0.00458 0.00000 0.00698 0.00711 0.00190 D12 1.99647 0.01053 0.00000 0.00971 0.00940 2.00587 D13 -2.05292 0.04678 0.00000 0.05066 0.05000 -2.00292 D14 -2.01436 0.00573 0.00000 0.01304 0.01395 -2.00041 D15 -0.01268 0.01167 0.00000 0.01577 0.01624 0.00356 D16 2.22112 0.04792 0.00000 0.05672 0.05684 2.27796 D17 2.03432 0.00538 0.00000 0.01127 0.01103 2.04535 D18 -2.24718 0.01133 0.00000 0.01400 0.01332 -2.23386 D19 -0.01339 0.04758 0.00000 0.05495 0.05392 0.04053 D20 2.23978 0.04515 0.00000 0.05918 0.05850 2.29827 D21 -2.12039 0.05822 0.00000 0.07977 0.07972 -2.04067 D22 0.53610 0.02996 0.00000 0.03127 0.02993 0.56603 D23 2.45912 0.04302 0.00000 0.05186 0.05116 2.51027 D24 -1.72657 0.00007 0.00000 0.00193 0.00300 -1.72357 D25 0.19645 0.01313 0.00000 0.02252 0.02422 0.22067 D26 0.00592 -0.00514 0.00000 -0.00789 -0.00809 -0.00217 D27 3.12848 -0.03907 0.00000 -0.04167 -0.04166 3.08682 D28 -1.96510 0.04040 0.00000 0.04070 0.04083 -1.92427 D29 1.15746 0.00646 0.00000 0.00692 0.00726 1.16472 D30 2.05660 0.11902 0.00000 0.12641 0.12609 2.18269 D31 -1.10402 0.08508 0.00000 0.09262 0.09252 -1.01150 D32 0.10722 0.04564 0.00000 0.05964 0.05832 0.16554 D33 -2.01980 -0.00804 0.00000 -0.00797 -0.01083 -2.03062 D34 -1.61456 0.01782 0.00000 0.02519 0.02848 -1.58608 D35 2.54161 -0.03586 0.00000 -0.04242 -0.04067 2.50094 D36 2.36711 0.07259 0.00000 0.08878 0.08911 2.45622 D37 0.24009 0.01891 0.00000 0.02117 0.01997 0.26006 D38 3.03492 -0.06160 0.00000 -0.05611 -0.05573 2.97919 D39 -1.24402 0.07068 0.00000 0.06763 0.06725 -1.17676 D40 3.00446 0.06404 0.00000 0.06468 0.06407 3.06853 D41 0.83523 -0.06481 0.00000 -0.06566 -0.06505 0.77018 D42 1.19201 -0.00060 0.00000 -0.00059 -0.00059 1.19142 D43 -3.02080 -0.00013 0.00000 -0.00010 -0.00010 -3.02089 D44 -0.96228 0.00116 0.00000 0.00124 0.00124 -0.96104 D45 3.08352 -0.00026 0.00000 -0.00037 -0.00037 3.08315 D46 -1.13378 -0.00013 0.00000 -0.00023 -0.00023 -1.13402 D47 1.02454 -0.00090 0.00000 -0.00104 -0.00104 1.02350 Item Value Threshold Converged? Maximum Force 0.137051 0.000450 NO RMS Force 0.043749 0.000300 NO Maximum Displacement 1.128989 0.001800 NO RMS Displacement 0.322505 0.001200 NO Predicted change in Energy=-1.870631D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724984 -2.207068 0.266880 2 6 0 -0.784696 -0.859563 -0.456468 3 6 0 0.846793 -0.972528 -0.413670 4 6 0 0.608142 -2.295482 0.296494 5 1 0 -1.536891 -2.828732 0.558439 6 1 0 -1.195107 -0.893514 -1.486626 7 1 0 1.253837 -1.060680 -1.444118 8 1 0 1.323724 -3.012230 0.620491 9 6 0 -1.542281 0.270514 0.266404 10 6 0 1.755180 -0.018715 0.373560 11 8 0 1.266842 0.825841 1.195163 12 8 0 -0.945886 1.404184 0.343027 13 8 0 2.523488 0.621942 -0.638545 14 8 0 -2.636574 0.588458 -0.577285 15 6 0 -3.615380 1.486500 -0.002325 16 1 0 -4.315605 1.635267 -0.833861 17 1 0 -4.108400 1.011360 0.849277 18 1 0 -3.139596 2.431386 0.281580 19 6 0 3.411311 1.657331 -0.168847 20 1 0 4.215865 1.218494 0.425488 21 1 0 3.791630 2.086692 -1.102864 22 1 0 2.847043 2.403264 0.403418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530544 0.000000 3 C 2.111331 1.635955 0.000000 4 C 1.336383 2.137479 1.520360 0.000000 5 H 1.063328 2.339543 3.173710 2.225789 0.000000 6 H 2.240808 1.109421 2.307993 2.897713 2.836226 7 H 2.856126 2.274097 1.111431 2.229662 3.863212 8 H 2.229469 3.199883 2.336094 1.063371 2.867165 9 C 2.608905 1.540634 2.777648 3.348069 3.112979 10 C 3.309302 2.801239 1.534489 2.550549 4.332217 11 O 3.745346 3.126865 2.449269 3.314235 4.649972 12 O 3.618803 2.406184 3.071652 4.013066 4.279400 13 O 4.401779 3.629337 2.324695 3.613061 5.461373 14 O 3.490237 2.353893 3.820640 4.428181 3.765151 15 C 4.697797 3.704461 5.111458 5.677220 4.822427 16 H 5.372869 4.339806 5.798923 6.400920 5.439397 17 H 4.705844 4.031418 5.484960 5.786756 4.630718 18 H 5.229323 4.113468 5.287845 6.032334 5.505829 19 C 5.677356 4.901424 3.681419 4.868165 6.718512 20 H 6.014285 5.486509 4.105535 5.037890 7.035049 21 H 6.380625 5.480967 4.301846 5.594305 7.437368 22 H 5.833796 4.957315 4.008068 5.205990 6.827641 6 7 8 9 10 6 H 0.000000 7 H 2.455011 0.000000 8 H 3.908121 2.841838 0.000000 9 C 2.132746 3.537830 4.372158 0.000000 10 C 3.595797 2.154296 3.034511 3.311855 0.000000 11 O 4.026086 3.244216 3.881272 3.010342 1.275453 12 O 2.947737 3.756092 4.973211 1.283263 3.053086 13 O 4.104119 2.256585 4.028872 4.180062 1.423059 14 O 2.258533 4.313509 5.484850 1.417877 4.534343 15 C 3.704772 5.681212 6.709785 2.418383 5.590158 16 H 4.069194 6.217654 7.450932 3.280923 6.406867 17 H 4.191928 6.189233 6.763844 2.733781 5.972347 18 H 4.238225 5.871526 7.047626 2.687194 5.474513 19 C 5.427931 3.697106 5.175507 5.162439 2.417872 20 H 6.115176 4.178956 5.128502 5.837827 2.754697 21 H 5.822065 4.057437 5.921108 5.798621 3.280198 22 H 5.547971 4.236815 5.629849 4.881963 2.656886 11 12 13 14 15 11 O 0.000000 12 O 2.440653 0.000000 13 O 2.232313 3.689437 0.000000 14 O 4.293551 2.090647 5.160534 0.000000 15 C 5.070162 2.692998 6.232009 1.447452 0.000000 16 H 5.994650 3.576795 6.916514 1.995190 1.097223 17 H 5.389553 3.226777 6.807878 2.092892 1.092727 18 H 4.777982 2.423073 6.015916 2.094532 1.095345 19 C 2.674069 4.394458 1.442525 6.155178 7.030739 20 H 3.072998 5.165749 2.086189 6.954022 7.847500 21 H 3.639399 5.000048 1.992302 6.621385 7.512337 22 H 2.369000 3.922770 2.088896 5.858784 6.539724 16 17 18 19 20 16 H 0.000000 17 H 1.806972 0.000000 18 H 1.805827 1.810341 0.000000 19 C 7.755511 7.615767 6.611840 0.000000 20 H 8.633982 8.337620 7.456181 1.092300 0.000000 21 H 8.124247 8.208390 7.076538 1.096075 1.808204 22 H 7.309186 7.107347 5.987945 1.096495 1.810481 21 22 21 H 0.000000 22 H 1.805920 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 -0.711184 2.354791 -0.259726 2 6 0 -0.789299 1.009051 0.465153 3 6 0 0.843347 1.110520 0.442374 4 6 0 0.622795 2.433821 -0.272976 5 1 0 -1.515036 2.981591 -0.562394 6 1 0 -1.212179 1.047741 1.490088 7 1 0 1.238216 1.197691 1.477632 8 1 0 1.347344 3.144955 -0.589321 9 6 0 -1.545794 -0.117007 -0.265095 10 6 0 1.754689 0.148948 -0.331894 11 8 0 1.270641 -0.693660 -1.158023 12 8 0 -0.956469 -1.254959 -0.332365 13 8 0 2.505898 -0.495232 0.690757 14 8 0 -2.652649 -0.425755 0.565521 15 6 0 -3.630544 -1.317968 -0.019968 16 1 0 -4.342032 -1.460323 0.803086 17 1 0 -4.109640 -0.840935 -0.878431 18 1 0 -3.157927 -2.266673 -0.296325 19 6 0 3.392176 -1.537659 0.233882 20 1 0 4.207084 -1.105541 -0.351198 21 1 0 3.757884 -1.967976 1.173278 22 1 0 2.829811 -2.280663 -0.344040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4541996 0.6404474 0.4909791 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 422.6362148612 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.005081 0.008449 0.005122 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764949069332E-01 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008095314 0.000915330 -0.005322158 2 6 0.005562712 -0.012937250 0.040868937 3 6 0.007480217 -0.011584043 0.015690770 4 6 0.002106280 -0.001879258 -0.005210930 5 1 -0.001616857 0.000205355 0.001733705 6 1 0.002487276 0.000618184 -0.001054147 7 1 -0.001292535 0.000398709 -0.000799028 8 1 0.001009068 0.000038617 0.001912943 9 6 0.081398552 0.119289066 -0.101736409 10 6 -0.096363572 0.120784840 -0.012468192 11 8 0.051091709 -0.078078313 -0.023782987 12 8 -0.018427746 -0.073460904 0.053152263 13 8 0.013148363 -0.032506448 0.022267447 14 8 -0.039396550 -0.038356504 0.023543268 15 6 -0.002097884 0.000928982 -0.006186015 16 1 -0.000244137 0.000695078 0.000375183 17 1 0.000820440 -0.000637305 -0.000832267 18 1 0.001628742 0.000255982 0.000191399 19 6 0.001905909 0.004551607 -0.003293344 20 1 -0.000522814 -0.000256468 -0.000139751 21 1 0.000384726 0.000580688 -0.000110753 22 1 -0.000966584 0.000434057 0.001200064 ------------------------------------------------------------------- Cartesian Forces: Max 0.120784840 RMS 0.035014135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086582329 RMS 0.016065712 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.97D-02 DEPred=-1.87D-01 R= 4.79D-01 Trust test= 4.79D-01 RLast= 4.48D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00474 0.00498 0.00574 0.01071 0.01129 Eigenvalues --- 0.01135 0.01341 0.01426 0.01783 0.03244 Eigenvalues --- 0.03560 0.04206 0.04525 0.05533 0.06998 Eigenvalues --- 0.07239 0.07549 0.08875 0.10133 0.10193 Eigenvalues --- 0.10952 0.10965 0.14842 0.15909 0.15954 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.19684 0.20270 0.22261 0.24850 Eigenvalues --- 0.24965 0.25000 0.25000 0.26850 0.29647 Eigenvalues --- 0.29771 0.30175 0.32446 0.32668 0.34027 Eigenvalues --- 0.34066 0.34108 0.34250 0.34484 0.34530 Eigenvalues --- 0.38084 0.38119 0.38653 0.39232 0.41378 Eigenvalues --- 0.42378 0.50671 0.60451 0.67147 1.10362 RFO step: Lambda=-1.14709509D-01 EMin= 4.73606397D-03 Quartic linear search produced a step of 0.14316. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.16242901 RMS(Int)= 0.00850941 Iteration 2 RMS(Cart)= 0.01477345 RMS(Int)= 0.00369119 Iteration 3 RMS(Cart)= 0.00009551 RMS(Int)= 0.00369083 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00369083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89231 -0.00383 0.00128 -0.00696 -0.00551 2.88680 R2 2.52540 0.00266 -0.00185 0.00226 0.00048 2.52588 R3 2.00940 0.00159 0.00000 0.00268 0.00268 2.01207 R4 3.09151 -0.02491 0.01457 -0.04423 -0.02972 3.06179 R5 2.09650 0.00004 0.00002 0.00009 0.00011 2.09661 R6 2.91138 -0.02003 0.00481 -0.03524 -0.03043 2.88095 R7 2.87306 0.00086 -0.00155 0.00104 -0.00067 2.87239 R8 2.10030 0.00024 -0.00001 0.00044 0.00043 2.10073 R9 2.89976 -0.01728 0.00349 -0.03099 -0.02750 2.87227 R10 2.00948 0.00124 0.00008 0.00218 0.00226 2.01174 R11 2.42502 -0.07029 -0.00453 -0.08020 -0.08473 2.34028 R12 2.67940 0.01183 -0.00060 0.01769 0.01709 2.69649 R13 2.41026 -0.08658 -0.00664 -0.10007 -0.10671 2.30355 R14 2.68919 -0.01888 -0.00092 -0.03087 -0.03179 2.65740 R15 2.72598 0.00354 -0.00001 0.00584 0.00583 2.73180 R16 2.73529 -0.00186 0.00015 -0.00295 -0.00280 2.73249 R17 2.07345 -0.00003 0.00009 0.00003 0.00012 2.07357 R18 2.06496 -0.00074 -0.00004 -0.00139 -0.00142 2.06353 R19 2.06990 0.00098 0.00012 0.00192 0.00203 2.07193 R20 2.06415 -0.00036 -0.00004 -0.00070 -0.00074 2.06341 R21 2.07128 0.00046 -0.00003 0.00081 0.00078 2.07206 R22 2.07208 0.00142 -0.00001 0.00259 0.00258 2.07465 A1 1.67864 -0.00548 0.00416 -0.00940 -0.00514 1.67350 A2 2.23257 0.00218 -0.00217 0.00315 0.00086 2.23344 A3 2.37019 0.00344 -0.00222 0.00658 0.00424 2.37443 A4 1.45850 0.00673 -0.00483 0.01150 0.00657 1.46507 A5 2.01123 -0.00294 0.00108 -0.00432 -0.00337 2.00786 A6 2.02999 0.00072 0.00029 0.00923 0.00940 2.03939 A7 1.97262 -0.00078 -0.00099 -0.00155 -0.00242 1.97020 A8 2.12795 -0.00739 0.01740 -0.01060 0.00668 2.13463 A9 1.85066 0.00331 -0.01033 -0.00234 -0.01275 1.83791 A10 1.48646 0.00275 -0.00089 0.00445 0.00373 1.49019 A11 1.92459 0.00071 -0.00606 -0.00112 -0.00725 1.91733 A12 2.16623 -0.00881 0.01889 -0.01851 0.00058 2.16681 A13 2.00594 -0.00162 0.00115 -0.00072 0.00023 2.00617 A14 1.97595 0.00227 -0.00790 0.00582 -0.00211 1.97384 A15 1.88403 0.00395 -0.00413 0.00869 0.00428 1.88831 A16 1.65958 -0.00400 0.00156 -0.00656 -0.00517 1.65441 A17 2.37841 0.00238 -0.00094 0.00406 0.00315 2.38156 A18 2.24363 0.00179 -0.00081 0.00296 0.00219 2.24582 A19 2.03475 0.02353 0.01772 0.11666 0.11950 2.15425 A20 1.83880 -0.00094 -0.00103 0.04261 0.02731 1.86610 A21 1.76819 0.04035 -0.00383 0.17145 0.14940 1.91759 A22 2.11228 0.02261 0.01529 0.10284 0.10679 2.21907 A23 1.80757 0.00928 -0.00137 0.05397 0.03965 1.84722 A24 1.94631 0.01043 0.00078 0.07089 0.05585 2.00216 A25 2.00848 0.00661 0.00006 0.01525 0.01531 2.02379 A26 2.00939 0.01052 0.00146 0.02562 0.02708 2.03646 A27 1.78712 0.00193 0.00030 0.00651 0.00681 1.79393 A28 1.92292 -0.00161 -0.00025 -0.00531 -0.00558 1.91735 A29 1.92243 -0.00200 -0.00010 -0.00640 -0.00651 1.91591 A30 1.94083 0.00035 -0.00003 0.00146 0.00144 1.94227 A31 1.93550 0.00037 -0.00002 0.00144 0.00143 1.93693 A32 1.94881 0.00094 0.00010 0.00232 0.00240 1.95121 A33 1.91999 -0.00090 -0.00020 -0.00309 -0.00330 1.91669 A34 1.78980 0.00129 0.00021 0.00441 0.00463 1.79442 A35 1.91931 -0.00073 -0.00009 -0.00246 -0.00256 1.91675 A36 1.94493 0.00014 0.00004 0.00072 0.00077 1.94570 A37 1.94806 -0.00002 -0.00005 -0.00062 -0.00068 1.94738 A38 1.93565 0.00027 0.00010 0.00129 0.00139 1.93704 D1 -0.00217 0.00000 -0.00116 -0.00069 -0.00187 -0.00404 D2 1.96054 0.00204 -0.00440 0.00261 -0.00177 1.95877 D3 -2.14085 0.00476 -0.01835 0.00369 -0.01472 -2.15557 D4 -3.08763 -0.00236 0.00464 -0.00605 -0.00139 -3.08902 D5 -1.12493 -0.00031 0.00140 -0.00275 -0.00129 -1.12622 D6 1.05687 0.00240 -0.01254 -0.00166 -0.01424 1.04262 D7 0.00232 -0.00002 0.00121 0.00071 0.00197 0.00429 D8 -3.07975 -0.00313 0.00664 -0.00799 -0.00134 -3.08109 D9 3.08040 0.00253 -0.00535 0.00650 0.00119 3.08158 D10 -0.00168 -0.00058 0.00009 -0.00220 -0.00212 -0.00380 D11 0.00190 0.00000 0.00102 0.00061 0.00164 0.00354 D12 2.00587 -0.00066 0.00135 0.00139 0.00268 2.00855 D13 -2.00292 -0.00279 0.00716 -0.00560 0.00146 -2.00146 D14 -2.00041 0.00046 0.00200 0.00064 0.00276 -1.99765 D15 0.00356 -0.00020 0.00232 0.00142 0.00380 0.00736 D16 2.27796 -0.00234 0.00814 -0.00557 0.00258 2.28053 D17 2.04535 0.00376 0.00158 0.01698 0.01854 2.06390 D18 -2.23386 0.00310 0.00191 0.01776 0.01958 -2.21428 D19 0.04053 0.00097 0.00772 0.01076 0.01836 0.05890 D20 2.29827 -0.02649 0.00837 -0.12711 -0.12195 2.17632 D21 -2.04067 0.03373 0.01141 0.16704 0.18166 -1.85902 D22 0.56603 -0.03145 0.00429 -0.14252 -0.14162 0.42441 D23 2.51027 0.02877 0.00732 0.15163 0.16199 2.67226 D24 -1.72357 -0.02702 0.00043 -0.12784 -0.13044 -1.85401 D25 0.22067 0.03320 0.00347 0.16631 0.17317 0.39383 D26 -0.00217 0.00000 -0.00116 -0.00069 -0.00187 -0.00404 D27 3.08682 0.00280 -0.00596 0.00710 0.00113 3.08795 D28 -1.92427 -0.00193 0.00584 -0.00146 0.00440 -1.91987 D29 1.16472 0.00087 0.00104 0.00633 0.00740 1.17212 D30 2.18269 -0.00801 0.01805 -0.01793 0.00008 2.18277 D31 -1.01150 -0.00521 0.01324 -0.01014 0.00308 -1.00842 D32 0.16554 0.02134 0.00835 0.11865 0.12964 0.29518 D33 -2.03062 -0.01808 -0.00155 -0.10370 -0.10847 -2.13909 D34 -1.58608 0.02086 0.00408 0.11861 0.12597 -1.46011 D35 2.50094 -0.01856 -0.00582 -0.10374 -0.11214 2.38881 D36 2.45622 0.01812 0.01276 0.10820 0.12381 2.58004 D37 0.26006 -0.02130 0.00286 -0.11415 -0.11429 0.14577 D38 2.97919 -0.01812 -0.00798 -0.08683 -0.09928 2.87990 D39 -1.17676 0.02577 0.00963 0.13719 0.15130 -1.02547 D40 3.06853 0.01769 0.00917 0.08553 0.09453 -3.12013 D41 0.77018 -0.02492 -0.00931 -0.13283 -0.14196 0.62822 D42 1.19142 -0.00015 -0.00008 0.00034 0.00027 1.19168 D43 -3.02089 0.00029 -0.00001 0.00215 0.00213 -3.01876 D44 -0.96104 0.00096 0.00018 0.00488 0.00505 -0.95599 D45 3.08315 -0.00062 -0.00005 -0.00399 -0.00404 3.07911 D46 -1.13402 0.00010 -0.00003 -0.00119 -0.00124 -1.13526 D47 1.02350 -0.00119 -0.00015 -0.00627 -0.00640 1.01711 Item Value Threshold Converged? Maximum Force 0.086582 0.000450 NO RMS Force 0.016066 0.000300 NO Maximum Displacement 0.559781 0.001800 NO RMS Displacement 0.165148 0.001200 NO Predicted change in Energy=-7.009852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744177 -2.081705 0.261049 2 6 0 -0.782005 -0.762020 -0.507489 3 6 0 0.832910 -0.877327 -0.445102 4 6 0 0.588372 -2.176051 0.305852 5 1 0 -1.566062 -2.686631 0.564775 6 1 0 -1.179917 -0.831578 -1.540821 7 1 0 1.242667 -0.999119 -1.471288 8 1 0 1.300335 -2.883293 0.661124 9 6 0 -1.542181 0.390127 0.139730 10 6 0 1.728713 0.089458 0.311914 11 8 0 1.394016 0.876861 1.180189 12 8 0 -1.038780 1.499240 0.363680 13 8 0 2.623322 0.609513 -0.640301 14 8 0 -2.757841 0.547821 -0.590617 15 6 0 -3.789535 1.347937 0.030881 16 1 0 -4.573424 1.372107 -0.736562 17 1 0 -4.141034 0.857879 0.941210 18 1 0 -3.406596 2.355292 0.232695 19 6 0 3.605230 1.545593 -0.140910 20 1 0 4.314347 1.027363 0.507824 21 1 0 4.087853 1.904069 -1.057890 22 1 0 3.102245 2.367186 0.385668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527630 0.000000 3 C 2.106272 1.620229 0.000000 4 C 1.336636 2.130480 1.520006 0.000000 5 H 1.064744 2.338509 3.169937 2.229197 0.000000 6 H 2.235939 1.109480 2.292197 2.888712 2.832643 7 H 2.849655 2.254866 1.111661 2.229686 3.857746 8 H 2.232181 3.193994 2.337974 1.064566 2.874750 9 C 2.600285 1.524533 2.754910 3.339480 3.106070 10 C 3.291159 2.774914 1.519938 2.536326 4.315803 11 O 3.764279 3.204568 2.456336 3.276248 4.673250 12 O 3.594508 2.436835 3.131362 4.019793 4.223740 13 O 4.403991 3.673553 2.335459 3.577093 5.465136 14 O 3.419734 2.372028 3.865969 4.406844 3.635512 15 C 4.592344 3.713084 5.152219 5.626737 4.637522 16 H 5.252349 4.356813 5.862879 6.349818 5.216422 17 H 4.543393 4.000735 5.447287 5.654706 4.397242 18 H 5.174575 4.141736 5.374258 6.041373 5.377623 19 C 5.677694 4.970643 3.694432 4.811618 6.719522 20 H 5.942715 5.495958 4.081215 4.917880 6.955301 21 H 6.401133 5.579112 4.325081 5.545587 7.461523 22 H 5.882443 5.067254 4.045606 5.192970 6.882314 6 7 8 9 10 6 H 0.000000 7 H 2.429366 0.000000 8 H 3.899968 2.846159 0.000000 9 C 2.109040 3.504392 4.366581 0.000000 10 C 3.569463 2.145006 3.023691 3.289195 0.000000 11 O 4.116769 3.251544 3.796968 3.152890 1.218986 12 O 3.013263 3.848884 4.976598 1.238425 3.106314 13 O 4.165610 2.276938 3.955212 4.243583 1.406235 14 O 2.301189 4.378660 5.459688 1.426921 4.599329 15 C 3.745749 5.752238 6.648856 2.445372 5.666905 16 H 4.125402 6.323721 7.386677 3.304634 6.516243 17 H 4.216984 6.184887 6.609336 2.759565 5.953186 18 H 4.273125 5.980909 7.055602 2.710453 5.613526 19 C 5.523435 3.718491 5.056761 5.282964 2.417994 20 H 6.151386 4.178365 4.939737 5.902583 2.757453 21 H 5.955367 4.085888 5.800354 5.951773 3.276387 22 H 5.681582 4.270636 5.557904 5.053706 2.660841 11 12 13 14 15 11 O 0.000000 12 O 2.640556 0.000000 13 O 2.212884 3.900075 0.000000 14 O 4.525697 2.184274 5.381746 0.000000 15 C 5.330292 2.774941 6.490030 1.445973 0.000000 16 H 6.287252 3.704106 7.237677 1.999272 1.097285 17 H 5.540239 3.220072 6.951214 2.087069 1.091974 18 H 5.111690 2.521216 6.337963 2.089421 1.096420 19 C 2.661198 4.671573 1.445608 6.456506 7.399401 20 H 3.000510 5.375818 2.086230 7.173031 8.124232 21 H 3.649782 5.335459 1.998776 6.994375 7.971697 22 H 2.402162 4.231065 2.090789 6.213199 6.975771 16 17 18 19 20 16 H 0.000000 17 H 1.807294 0.000000 18 H 1.807651 1.812082 0.000000 19 C 8.202151 7.851659 7.068302 0.000000 20 H 8.981081 8.468177 7.839135 1.091908 0.000000 21 H 8.683545 8.532614 7.618135 1.096486 1.808694 22 H 7.820836 7.419686 6.510649 1.097859 1.810867 21 22 21 H 0.000000 22 H 1.808248 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 -0.750483 2.246515 -0.314259 2 6 0 -0.795144 0.944500 0.483498 3 6 0 0.820149 1.063258 0.440327 4 6 0 0.582289 2.343860 -0.343191 5 1 0 -1.569814 2.841898 -0.642732 6 1 0 -1.207234 1.036283 1.509512 7 1 0 1.215605 1.209548 1.468920 8 1 0 1.297080 3.045013 -0.704797 9 6 0 -1.543323 -0.224336 -0.147575 10 6 0 1.728776 0.082264 -0.282348 11 8 0 1.408041 -0.725650 -1.136941 12 8 0 -1.033909 -1.336714 -0.339435 13 8 0 2.611790 -0.413334 0.693441 14 8 0 -2.768351 -0.369101 0.569680 15 6 0 -3.789330 -1.186238 -0.047350 16 1 0 -4.583495 -1.195364 0.709785 17 1 0 -4.129774 -0.718033 -0.973248 18 1 0 -3.400943 -2.196748 -0.221022 19 6 0 3.602933 -1.357524 0.228767 20 1 0 4.319376 -0.852001 -0.421941 21 1 0 4.074040 -1.693634 1.160094 22 1 0 3.109383 -2.192376 -0.285746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5735629 0.5907799 0.4724724 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 420.5121879046 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.011405 0.000823 -0.004630 Ang= 1.41 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) = -0.141527070591 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9964 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 -0.008751945 -0.001083704 -0.003678800 2 6 0.002940109 -0.005410118 0.030186879 3 6 0.004567416 -0.008137525 0.008940885 4 6 0.002722250 -0.003622833 -0.003825965 5 1 -0.001029309 0.000639433 0.001476194 6 1 0.002453812 -0.001432773 -0.002779998 7 1 -0.000326908 -0.000559161 -0.001367558 8 1 0.000523742 0.000539660 0.001544443 9 6 0.038435640 0.079342928 -0.070398303 10 6 -0.050824586 0.069695500 -0.028047659 11 8 0.015915145 -0.033957204 0.011396485 12 8 -0.014314471 -0.047314648 0.029064301 13 8 0.011766273 -0.025193820 0.007774707 14 8 -0.007047236 -0.029151048 0.024272031 15 6 0.001818783 0.002150951 -0.003510900 16 1 0.000374682 0.000096068 0.000127759 17 1 0.000400520 -0.000275200 -0.000208664 18 1 0.000610979 0.000064214 0.000475473 19 6 0.000633731 0.004171396 -0.002225929 20 1 -0.000462509 -0.000275228 0.000079595 21 1 -0.000203527 -0.000126623 0.000015432 22 1 -0.000202588 -0.000160266 0.000689592 ------------------------------------------------------------------- Cartesian Forces: Max 0.079342928 RMS 0.021111135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042936984 RMS 0.008943574 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.50D-02 DEPred=-7.01D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 5.0454D-01 1.8194D+00 Trust test= 9.28D-01 RLast= 6.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00496 0.00570 0.01071 0.01129 Eigenvalues --- 0.01137 0.01342 0.01420 0.01787 0.02531 Eigenvalues --- 0.03263 0.03604 0.04488 0.06227 0.06894 Eigenvalues --- 0.07202 0.07516 0.08936 0.10198 0.10227 Eigenvalues --- 0.10939 0.10950 0.15474 0.15910 0.15968 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16014 0.20255 0.20720 0.21776 0.23579 Eigenvalues --- 0.24984 0.25000 0.25489 0.26840 0.29223 Eigenvalues --- 0.29787 0.30195 0.32447 0.32674 0.34027 Eigenvalues --- 0.34067 0.34109 0.34250 0.34484 0.34530 Eigenvalues --- 0.38079 0.38118 0.38634 0.39216 0.41091 Eigenvalues --- 0.43464 0.50628 0.51898 0.69629 1.11407 RFO step: Lambda=-3.33916595D-02 EMin= 4.73245736D-03 Quartic linear search produced a step of 1.46517. Iteration 1 RMS(Cart)= 0.16808928 RMS(Int)= 0.04591902 Iteration 2 RMS(Cart)= 0.09163242 RMS(Int)= 0.01825511 Iteration 3 RMS(Cart)= 0.00804113 RMS(Int)= 0.01742787 Iteration 4 RMS(Cart)= 0.00016319 RMS(Int)= 0.01742776 Iteration 5 RMS(Cart)= 0.00000634 RMS(Int)= 0.01742776 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.01742776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88680 -0.00195 -0.00807 0.00007 -0.00778 2.87902 R2 2.52588 0.00378 0.00070 0.01124 0.01208 2.53796 R3 2.01207 0.00085 0.00392 -0.00064 0.00328 2.01536 R4 3.06179 -0.01997 -0.04354 -0.05114 -0.09481 2.96697 R5 2.09661 0.00180 0.00016 0.01161 0.01177 2.10839 R6 2.88095 -0.01496 -0.04458 -0.02337 -0.06795 2.81301 R7 2.87239 0.00267 -0.00098 0.01828 0.01709 2.88948 R8 2.10073 0.00120 0.00064 0.00699 0.00763 2.10836 R9 2.87227 -0.00991 -0.04029 0.00136 -0.03893 2.83334 R10 2.01174 0.00051 0.00331 -0.00145 0.00186 2.01360 R11 2.34028 -0.04294 -0.12415 0.00555 -0.11860 2.22169 R12 2.69649 -0.01055 0.02504 -0.09090 -0.06586 2.63063 R13 2.30355 -0.01819 -0.15635 0.12392 -0.03242 2.27113 R14 2.65740 -0.00494 -0.04658 0.03522 -0.01137 2.64603 R15 2.73180 0.00168 0.00854 -0.00261 0.00593 2.73773 R16 2.73249 -0.00250 -0.00410 -0.00779 -0.01189 2.72060 R17 2.07357 -0.00035 0.00017 -0.00217 -0.00200 2.07157 R18 2.06353 -0.00018 -0.00209 0.00171 -0.00038 2.06315 R19 2.07193 0.00036 0.00298 -0.00154 0.00144 2.07337 R20 2.06341 -0.00012 -0.00109 0.00062 -0.00047 2.06294 R21 2.07206 -0.00014 0.00114 -0.00262 -0.00148 2.07058 R22 2.07465 0.00030 0.00378 -0.00349 0.00029 2.07494 A1 1.67350 -0.00517 -0.00753 -0.01930 -0.02664 1.64687 A2 2.23344 0.00208 0.00126 0.00759 0.00874 2.24218 A3 2.37443 0.00323 0.00621 0.01254 0.01859 2.39302 A4 1.46507 0.00640 0.00963 0.02351 0.03330 1.49836 A5 2.00786 -0.00321 -0.00494 -0.02550 -0.03043 1.97743 A6 2.03939 0.00004 0.01377 0.00547 0.01968 2.05907 A7 1.97020 -0.00119 -0.00355 -0.01070 -0.01388 1.95633 A8 2.13463 -0.00743 0.00979 -0.03482 -0.02596 2.10867 A9 1.83791 0.00457 -0.01868 0.03304 0.01418 1.85209 A10 1.49019 0.00188 0.00546 -0.00129 0.00404 1.49423 A11 1.91733 0.00115 -0.01063 0.01121 0.00063 1.91796 A12 2.16681 -0.00814 0.00085 -0.04219 -0.04106 2.12575 A13 2.00617 -0.00160 0.00034 -0.00898 -0.00873 1.99744 A14 1.97384 0.00245 -0.00309 0.01572 0.01261 1.98645 A15 1.88831 0.00349 0.00627 0.01942 0.02543 1.91374 A16 1.65441 -0.00311 -0.00757 -0.00299 -0.01094 1.64347 A17 2.38156 0.00195 0.00462 0.00406 0.00852 2.39009 A18 2.24582 0.00131 0.00320 0.00065 0.00368 2.24950 A19 2.15425 0.01566 0.17509 0.05165 0.16539 2.31964 A20 1.86610 -0.00751 0.04001 -0.01895 -0.04233 1.82377 A21 1.91759 0.01917 0.21890 0.00340 0.15572 2.07332 A22 2.21907 0.00986 0.15646 0.02406 0.09897 2.31804 A23 1.84722 -0.00414 0.05809 -0.00621 -0.02977 1.81745 A24 2.00216 0.01261 0.08183 0.14334 0.14337 2.14553 A25 2.02379 0.00368 0.02243 -0.00247 0.01996 2.04375 A26 2.03646 -0.00037 0.03967 -0.05625 -0.01658 2.01988 A27 1.79393 0.00023 0.00998 -0.01121 -0.00123 1.79271 A28 1.91735 -0.00080 -0.00817 0.00176 -0.00644 1.91091 A29 1.91591 -0.00045 -0.00954 0.00917 -0.00039 1.91552 A30 1.94227 0.00041 0.00211 0.00187 0.00398 1.94625 A31 1.93693 0.00046 0.00209 0.00343 0.00553 1.94246 A32 1.95121 0.00012 0.00352 -0.00512 -0.00165 1.94956 A33 1.91669 -0.00082 -0.00483 -0.00385 -0.00870 1.90798 A34 1.79442 0.00006 0.00678 -0.00826 -0.00149 1.79293 A35 1.91675 -0.00010 -0.00375 0.00411 0.00034 1.91708 A36 1.94570 0.00046 0.00112 0.00441 0.00552 1.95122 A37 1.94738 -0.00013 -0.00100 -0.00204 -0.00307 1.94431 A38 1.93704 0.00052 0.00204 0.00519 0.00723 1.94427 D1 -0.00404 0.00000 -0.00274 -0.00957 -0.01233 -0.01637 D2 1.95877 0.00138 -0.00259 -0.01255 -0.01534 1.94343 D3 -2.15557 0.00503 -0.02157 0.01639 -0.00570 -2.16127 D4 -3.08902 -0.00225 -0.00204 -0.02282 -0.02485 -3.11388 D5 -1.12622 -0.00086 -0.00189 -0.02580 -0.02786 -1.15408 D6 1.04262 0.00278 -0.02087 0.00314 -0.01822 1.02441 D7 0.00429 -0.00003 0.00288 0.01009 0.01252 0.01681 D8 -3.08109 -0.00301 -0.00196 -0.02444 -0.02675 -3.10783 D9 3.08158 0.00241 0.00174 0.02469 0.02610 3.10768 D10 -0.00380 -0.00057 -0.00310 -0.00984 -0.01317 -0.01696 D11 0.00354 0.00001 0.00241 0.00840 0.01084 0.01438 D12 2.00855 -0.00094 0.00393 -0.00076 0.00304 2.01159 D13 -2.00146 -0.00250 0.00214 -0.00050 0.00174 -1.99972 D14 -1.99765 0.00093 0.00404 0.02719 0.03133 -1.96633 D15 0.00736 -0.00001 0.00556 0.01803 0.02353 0.03089 D16 2.28053 -0.00158 0.00378 0.01830 0.02223 2.30276 D17 2.06390 0.00267 0.02717 0.02294 0.04994 2.11384 D18 -2.21428 0.00172 0.02869 0.01378 0.04214 -2.17214 D19 0.05890 0.00016 0.02691 0.01404 0.04084 0.09974 D20 2.17632 -0.01485 -0.17868 0.03950 -0.14569 2.03064 D21 -1.85902 0.02034 0.26616 0.07152 0.34389 -1.51512 D22 0.42441 -0.01878 -0.20750 0.02591 -0.18787 0.23654 D23 2.67226 0.01641 0.23734 0.05793 0.30171 2.97397 D24 -1.85401 -0.01518 -0.19112 0.03797 -0.15944 -2.01345 D25 0.39383 0.02001 0.25372 0.07000 0.33014 0.72398 D26 -0.00404 0.00000 -0.00274 -0.00957 -0.01227 -0.01631 D27 3.08795 0.00268 0.00166 0.02108 0.02246 3.11041 D28 -1.91987 -0.00201 0.00645 -0.02063 -0.01411 -1.93398 D29 1.17212 0.00067 0.01084 0.01001 0.02062 1.19274 D30 2.18277 -0.00763 0.00012 -0.05364 -0.05336 2.12942 D31 -1.00842 -0.00494 0.00452 -0.02299 -0.01862 -1.02704 D32 0.29518 0.01601 0.18994 0.16372 0.35516 0.65034 D33 -2.13909 -0.01383 -0.15892 -0.12011 -0.28068 -2.41978 D34 -1.46011 0.01618 0.18457 0.17697 0.36349 -1.09662 D35 2.38881 -0.01366 -0.16430 -0.10685 -0.27235 2.11645 D36 2.58004 0.01363 0.18141 0.16128 0.34397 2.92401 D37 0.14577 -0.01620 -0.16746 -0.12254 -0.29187 -0.14611 D38 2.87990 -0.01056 -0.14547 0.09934 -0.04893 2.83098 D39 -1.02547 0.01980 0.22167 0.15547 0.37994 -0.64552 D40 -3.12013 0.00938 0.13850 0.03206 0.17082 -2.94932 D41 0.62822 -0.01600 -0.20799 -0.16523 -0.37348 0.25474 D42 1.19168 -0.00004 0.00039 0.00364 0.00405 1.19573 D43 -3.01876 0.00014 0.00313 0.00255 0.00568 -3.01308 D44 -0.95599 0.00073 0.00739 0.00602 0.01339 -0.94261 D45 3.07911 -0.00042 -0.00592 -0.00816 -0.01409 3.06502 D46 -1.13526 -0.00019 -0.00182 -0.01119 -0.01305 -1.14831 D47 1.01711 -0.00087 -0.00937 -0.01031 -0.01964 0.99747 Item Value Threshold Converged? Maximum Force 0.042937 0.000450 NO RMS Force 0.008944 0.000300 NO Maximum Displacement 0.903436 0.001800 NO RMS Displacement 0.242680 0.001200 NO Predicted change in Energy=-5.434007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780829 -1.899575 0.212486 2 6 0 -0.784412 -0.624327 -0.621068 3 6 0 0.781197 -0.692801 -0.524883 4 6 0 0.558471 -1.974222 0.279073 5 1 0 -1.613007 -2.481745 0.537969 6 1 0 -1.147885 -0.780087 -1.664349 7 1 0 1.217135 -0.854003 -1.539158 8 1 0 1.281593 -2.638211 0.693332 9 6 0 -1.530082 0.551701 -0.094950 10 6 0 1.574209 0.349611 0.204862 11 8 0 1.372976 0.971455 1.213431 12 8 0 -1.194134 1.626094 0.244178 13 8 0 2.683987 0.573833 -0.618991 14 8 0 -2.833782 0.368473 -0.547335 15 6 0 -3.845146 1.133712 0.134013 16 1 0 -4.752082 0.894029 -0.433205 17 1 0 -3.920232 0.797313 1.169950 18 1 0 -3.606576 2.202779 0.070891 19 6 0 3.768642 1.358954 -0.065842 20 1 0 4.256793 0.791267 0.728617 21 1 0 4.428534 1.500850 -0.928959 22 1 0 3.383086 2.317620 0.305550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523510 0.000000 3 C 2.107117 1.570055 0.000000 4 C 1.343030 2.106135 1.529049 0.000000 5 H 1.066481 2.340927 3.172096 2.244978 0.000000 6 H 2.215963 1.115710 2.242177 2.848596 2.821734 7 H 2.855405 2.214008 1.115697 2.234880 3.869587 8 H 2.242851 3.170450 2.349269 1.065551 2.902986 9 C 2.581599 1.488578 2.660007 3.298823 3.099880 10 C 3.256547 2.682128 1.499340 2.537209 4.276200 11 O 3.726068 3.250574 2.478243 3.195850 4.614860 12 O 3.549953 2.445591 3.141761 4.004387 4.139578 13 O 4.337516 3.669521 2.287756 3.437574 5.398080 14 O 3.152140 2.278378 3.767609 4.204587 3.285106 15 C 4.312427 3.609562 5.017305 5.391859 4.268155 16 H 4.898162 4.252423 5.757049 6.077514 4.710925 17 H 4.248035 3.881002 5.215011 5.341709 4.058930 18 H 4.983393 4.054127 5.290736 5.902397 5.112460 19 C 5.602960 4.997197 3.653114 4.640498 6.639104 20 H 5.734515 5.407338 3.981644 4.639785 6.723356 21 H 6.324812 5.637905 4.275330 5.339742 7.383303 22 H 5.927190 5.184758 4.064736 5.138001 6.931729 6 7 8 9 10 6 H 0.000000 7 H 2.369484 0.000000 8 H 3.861819 2.858595 0.000000 9 C 2.093501 3.407190 4.324633 0.000000 10 C 3.489980 2.148906 3.041597 3.125276 0.000000 11 O 4.207642 3.306558 3.648088 3.211822 1.201830 12 O 3.071534 3.891708 4.951289 1.175665 3.048717 13 O 4.196321 2.244343 3.742476 4.246585 1.400220 14 O 2.325760 4.346043 5.245543 1.392070 4.471749 15 C 3.764565 5.690097 6.389343 2.398058 5.476243 16 H 4.160363 6.317460 7.081740 3.257743 6.381651 17 H 4.267007 6.038100 6.252118 2.715348 5.596491 18 H 4.237182 5.933326 6.907736 2.658080 5.503881 19 C 5.594904 3.684837 4.768552 5.359942 2.430554 20 H 6.116043 4.133914 4.540307 5.850092 2.768689 21 H 6.069589 4.028741 5.446732 6.091105 3.279950 22 H 5.831465 4.260691 5.396936 5.236229 2.674927 11 12 13 14 15 11 O 0.000000 12 O 2.821003 0.000000 13 O 2.287930 4.110004 0.000000 14 O 4.600076 2.212814 5.522054 0.000000 15 C 5.331067 2.698600 6.596215 1.439682 0.000000 16 H 6.343007 3.695099 7.445277 1.992262 1.096228 17 H 5.296251 2.995921 6.845872 2.076859 1.091772 18 H 5.255235 2.486457 6.534568 2.084248 1.097181 19 C 2.743339 4.979621 1.448746 6.693646 7.619741 20 H 2.929831 5.535723 2.082558 7.216860 8.130944 21 H 3.769154 5.745114 1.999721 7.359969 8.349759 22 H 2.583979 4.629570 2.093874 6.570847 7.326555 16 17 18 19 20 16 H 0.000000 17 H 1.808710 0.000000 18 H 1.810835 1.811531 0.000000 19 C 8.541302 7.807779 7.424593 0.000000 20 H 9.084064 8.188929 8.016080 1.091661 0.000000 21 H 9.213995 8.637261 8.127447 1.095702 1.811232 22 H 8.291762 7.509792 6.994543 1.098011 1.808895 21 22 21 H 0.000000 22 H 1.812205 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 -0.803107 2.071595 -0.404965 2 6 0 -0.790864 0.865813 0.526175 3 6 0 0.774098 0.961938 0.444168 4 6 0 0.535073 2.171072 -0.460737 5 1 0 -1.643006 2.607505 -0.785428 6 1 0 -1.172223 1.094563 1.549428 7 1 0 1.192174 1.211922 1.447911 8 1 0 1.249438 2.816755 -0.916998 9 6 0 -1.503518 -0.364381 0.085027 10 6 0 1.599590 -0.116234 -0.191543 11 8 0 1.426004 -0.819569 -1.150491 12 8 0 -1.139731 -1.454165 -0.164413 13 8 0 2.702275 -0.250065 0.660978 14 8 0 -2.817091 -0.175814 0.505534 15 6 0 -3.802038 -1.014757 -0.125920 16 1 0 -4.721809 -0.751952 0.409496 17 1 0 -3.869818 -0.762332 -1.185946 18 1 0 -3.541358 -2.069923 0.023998 19 6 0 3.811282 -1.051370 0.184660 20 1 0 4.298170 -0.536770 -0.645914 21 1 0 4.461902 -1.110251 1.064313 22 1 0 3.451760 -2.044661 -0.114916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7826441 0.5680426 0.4736874 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 422.2381239975 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999567 0.028789 -0.002125 -0.005768 Ang= 3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192342779921 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 0.000088611 -0.003499841 0.000326815 2 6 0.003791882 -0.006513595 0.003633769 3 6 0.001074933 -0.005430820 -0.001348050 4 6 -0.000920941 -0.001740184 0.000227002 5 1 0.000509913 0.001042223 0.000456880 6 1 0.000722650 -0.002555680 -0.002811358 7 1 0.002317278 -0.001235785 0.000085587 8 1 -0.000253930 0.000966059 -0.000027918 9 6 -0.009261264 -0.016697926 -0.037572128 10 6 -0.000403141 0.013563905 -0.008308266 11 8 0.006018306 -0.006981413 -0.001206684 12 8 0.018538118 0.038739585 0.028979294 13 8 -0.002933209 -0.003965747 0.010340235 14 8 -0.010544602 -0.014440935 0.008974906 15 6 -0.005997236 0.005257047 -0.003107029 16 1 -0.000717816 0.000492991 0.000262310 17 1 -0.000090437 0.000168128 0.000703619 18 1 -0.000418035 0.000290784 0.000912630 19 6 -0.002014585 0.003542149 -0.001508751 20 1 -0.000065120 -0.000151542 0.000546419 21 1 0.000086285 0.000055910 0.000124146 22 1 0.000472340 -0.000905313 0.000316574 ------------------------------------------------------------------- Cartesian Forces: Max 0.038739585 RMS 0.009187323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049059088 RMS 0.005933651 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.08D-02 DEPred=-5.43D-02 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.22D+00 DXNew= 8.4853D-01 3.6452D+00 Trust test= 9.35D-01 RLast= 1.22D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00493 0.00554 0.00918 0.01072 Eigenvalues --- 0.01129 0.01144 0.01333 0.01412 0.01803 Eigenvalues --- 0.03285 0.03432 0.03805 0.04696 0.06862 Eigenvalues --- 0.07082 0.07534 0.09096 0.10242 0.10284 Eigenvalues --- 0.10951 0.10964 0.15935 0.15979 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16012 Eigenvalues --- 0.16179 0.20047 0.20609 0.24082 0.24881 Eigenvalues --- 0.24995 0.25025 0.25953 0.26834 0.29766 Eigenvalues --- 0.29894 0.30282 0.32446 0.32675 0.34027 Eigenvalues --- 0.34068 0.34109 0.34250 0.34485 0.34530 Eigenvalues --- 0.38082 0.38120 0.38734 0.39211 0.40906 Eigenvalues --- 0.44320 0.50689 0.53029 0.73575 1.09074 RFO step: Lambda=-1.72364607D-02 EMin= 4.73290297D-03 Quartic linear search produced a step of 0.13206. Iteration 1 RMS(Cart)= 0.11195905 RMS(Int)= 0.01270489 Iteration 2 RMS(Cart)= 0.02109934 RMS(Int)= 0.00357387 Iteration 3 RMS(Cart)= 0.00074497 RMS(Int)= 0.00354783 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00354783 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00354783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87902 0.00244 -0.00103 0.01080 0.00975 2.88877 R2 2.53796 0.00031 0.00160 0.00000 0.00158 2.53954 R3 2.01536 -0.00083 0.00043 -0.00313 -0.00270 2.01266 R4 2.96697 0.00312 -0.01252 0.02306 0.01056 2.97753 R5 2.10839 0.00275 0.00155 0.00970 0.01126 2.11965 R6 2.81301 0.01486 -0.00897 0.05911 0.05013 2.86314 R7 2.88948 0.00100 0.00226 0.00424 0.00651 2.89600 R8 2.10836 0.00101 0.00101 0.00369 0.00469 2.11306 R9 2.83334 0.00435 -0.00514 0.02399 0.01885 2.85219 R10 2.01360 -0.00079 0.00025 -0.00294 -0.00270 2.01090 R11 2.22169 0.04906 -0.01566 0.10244 0.08678 2.30847 R12 2.63063 0.01521 -0.00870 0.02442 0.01572 2.64635 R13 2.27113 -0.00563 -0.00428 0.03251 0.02823 2.29936 R14 2.64603 -0.00954 -0.00150 -0.01161 -0.01311 2.63292 R15 2.73773 0.00004 0.00078 -0.00187 -0.00109 2.73664 R16 2.72060 0.00779 -0.00157 0.02125 0.01968 2.74028 R17 2.07157 0.00035 -0.00026 0.00086 0.00060 2.07217 R18 2.06315 0.00062 -0.00005 0.00245 0.00240 2.06555 R19 2.07337 0.00014 0.00019 -0.00031 -0.00012 2.07325 R20 2.06294 0.00045 -0.00006 0.00162 0.00156 2.06450 R21 2.07058 -0.00004 -0.00020 -0.00059 -0.00078 2.06979 R22 2.07494 -0.00085 0.00004 -0.00368 -0.00364 2.07130 A1 1.64687 0.00034 -0.00352 0.00349 -0.00001 1.64686 A2 2.24218 -0.00031 0.00115 -0.00218 -0.00108 2.24110 A3 2.39302 0.00001 0.00246 -0.00080 0.00160 2.39462 A4 1.49836 -0.00084 0.00440 -0.00583 -0.00139 1.49697 A5 1.97743 -0.00089 -0.00402 -0.01415 -0.01821 1.95922 A6 2.05907 0.00066 0.00260 -0.00225 0.00036 2.05942 A7 1.95633 -0.00016 -0.00183 -0.00040 -0.00224 1.95408 A8 2.10867 -0.00074 -0.00343 -0.00881 -0.01234 2.09633 A9 1.85209 0.00142 0.00187 0.02357 0.02547 1.87756 A10 1.49423 -0.00005 0.00053 -0.00187 -0.00141 1.49282 A11 1.91796 0.00155 0.00008 0.02217 0.02230 1.94026 A12 2.12575 -0.00218 -0.00542 -0.01688 -0.02230 2.10345 A13 1.99744 -0.00029 -0.00115 -0.00504 -0.00621 1.99123 A14 1.98645 0.00007 0.00166 -0.00727 -0.00582 1.98063 A15 1.91374 0.00068 0.00336 0.00635 0.00979 1.92353 A16 1.64347 0.00056 -0.00144 0.00406 0.00257 1.64604 A17 2.39009 0.00013 0.00113 0.00048 0.00145 2.39153 A18 2.24950 -0.00067 0.00049 -0.00425 -0.00392 2.24558 A19 2.31964 -0.00436 0.02184 -0.00094 0.00175 2.32139 A20 1.82377 0.00204 -0.00559 0.04763 0.02304 1.84681 A21 2.07332 0.00635 0.02056 0.03706 0.03870 2.11202 A22 2.31804 -0.00128 0.01307 -0.01834 -0.01425 2.30379 A23 1.81745 0.00720 -0.00393 0.03101 0.01808 1.83554 A24 2.14553 -0.00568 0.01893 -0.01186 -0.00194 2.14359 A25 2.04375 -0.00214 0.00264 -0.01370 -0.01106 2.03269 A26 2.01988 0.00800 -0.00219 0.01972 0.01753 2.03740 A27 1.79271 0.00128 -0.00016 0.00545 0.00527 1.79797 A28 1.91091 -0.00011 -0.00085 0.00071 -0.00015 1.91076 A29 1.91552 0.00108 -0.00005 0.00933 0.00926 1.92478 A30 1.94625 -0.00044 0.00053 -0.00274 -0.00222 1.94403 A31 1.94246 -0.00053 0.00073 -0.00236 -0.00167 1.94079 A32 1.94956 -0.00105 -0.00022 -0.00879 -0.00901 1.94054 A33 1.90798 -0.00041 -0.00115 -0.00232 -0.00347 1.90451 A34 1.79293 0.00043 -0.00020 0.00116 0.00096 1.79389 A35 1.91708 0.00037 0.00004 0.00323 0.00327 1.92035 A36 1.95122 0.00009 0.00073 0.00103 0.00176 1.95297 A37 1.94431 -0.00055 -0.00041 -0.00460 -0.00501 1.93930 A38 1.94427 0.00015 0.00095 0.00200 0.00294 1.94721 D1 -0.01637 0.00038 -0.00163 -0.00469 -0.00634 -0.02271 D2 1.94343 -0.00025 -0.00203 -0.00906 -0.01104 1.93239 D3 -2.16127 0.00155 -0.00075 0.00954 0.00870 -2.15257 D4 -3.11388 -0.00050 -0.00328 -0.01475 -0.01805 -3.13193 D5 -1.15408 -0.00113 -0.00368 -0.01912 -0.02275 -1.17683 D6 1.02441 0.00067 -0.00241 -0.00053 -0.00301 1.02140 D7 0.01681 -0.00037 0.00165 0.00492 0.00654 0.02335 D8 -3.10783 -0.00119 -0.00353 -0.01427 -0.01790 -3.12574 D9 3.10768 0.00062 0.00345 0.01646 0.01992 3.12760 D10 -0.01696 -0.00019 -0.00174 -0.00273 -0.00452 -0.02149 D11 0.01438 -0.00033 0.00143 0.00410 0.00554 0.01992 D12 2.01159 -0.00054 0.00040 -0.00018 0.00022 2.01182 D13 -1.99972 0.00007 0.00023 0.01754 0.01772 -1.98200 D14 -1.96633 0.00099 0.00414 0.02186 0.02603 -1.94030 D15 0.03089 0.00079 0.00311 0.01758 0.02071 0.05160 D16 2.30276 0.00140 0.00294 0.03530 0.03820 2.34097 D17 2.11384 -0.00028 0.00659 -0.00470 0.00190 2.11573 D18 -2.17214 -0.00048 0.00557 -0.00898 -0.00342 -2.17555 D19 0.09974 0.00013 0.00539 0.00874 0.01408 0.11381 D20 2.03064 -0.00655 -0.01924 -0.09161 -0.11053 1.92010 D21 -1.51512 0.00710 0.04541 0.16354 0.20858 -1.30654 D22 0.23654 -0.00541 -0.02481 -0.07610 -0.10059 0.13595 D23 2.97397 0.00824 0.03984 0.17904 0.21852 -3.09070 D24 -2.01345 -0.00597 -0.02105 -0.09157 -0.11223 -2.12568 D25 0.72398 0.00768 0.04360 0.16357 0.20688 0.93086 D26 -0.01631 0.00037 -0.00162 -0.00471 -0.00635 -0.02266 D27 3.11041 0.00109 0.00297 0.01218 0.01506 3.12548 D28 -1.93398 -0.00130 -0.00186 -0.02786 -0.02971 -1.96369 D29 1.19274 -0.00057 0.00272 -0.01097 -0.00830 1.18444 D30 2.12942 -0.00206 -0.00705 -0.02575 -0.03277 2.09665 D31 -1.02704 -0.00134 -0.00246 -0.00886 -0.01136 -1.03840 D32 0.65034 0.00189 0.04690 0.03097 0.07762 0.72796 D33 -2.41978 -0.00192 -0.03707 0.01757 -0.01910 -2.43888 D34 -1.09662 0.00312 0.04800 0.04799 0.09561 -1.00101 D35 2.11645 -0.00069 -0.03597 0.03458 -0.00111 2.11534 D36 2.92401 0.00288 0.04542 0.05542 0.10049 3.02450 D37 -0.14611 -0.00093 -0.03854 0.04201 0.00377 -0.14234 D38 2.83098 0.00062 -0.00646 0.06167 0.05245 2.88343 D39 -0.64552 0.00910 0.05017 0.26188 0.31481 -0.33071 D40 -2.94932 -0.00139 0.02256 -0.09630 -0.07285 -3.02217 D41 0.25474 -0.00487 -0.04932 -0.10743 -0.15764 0.09710 D42 1.19573 -0.00015 0.00053 0.00208 0.00262 1.19835 D43 -3.01308 0.00000 0.00075 0.00283 0.00358 -3.00950 D44 -0.94261 0.00056 0.00177 0.00723 0.00900 -0.93361 D45 3.06502 -0.00011 -0.00186 -0.00699 -0.00883 3.05619 D46 -1.14831 0.00001 -0.00172 -0.00696 -0.00868 -1.15699 D47 0.99747 -0.00067 -0.00259 -0.01136 -0.01398 0.98348 Item Value Threshold Converged? Maximum Force 0.049059 0.000450 NO RMS Force 0.005934 0.000300 NO Maximum Displacement 0.509901 0.001800 NO RMS Displacement 0.120842 0.001200 NO Predicted change in Energy=-1.204731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801566 -1.911569 0.149264 2 6 0 -0.764030 -0.661829 -0.730268 3 6 0 0.802591 -0.750183 -0.586966 4 6 0 0.535250 -2.006900 0.248339 5 1 0 -1.651048 -2.460662 0.482758 6 1 0 -1.101718 -0.870392 -1.779366 7 1 0 1.287559 -0.952809 -1.573920 8 1 0 1.237109 -2.659510 0.710779 9 6 0 -1.503151 0.569712 -0.248021 10 6 0 1.565376 0.317062 0.159475 11 8 0 1.334513 0.906749 1.198463 12 8 0 -1.129876 1.657327 0.164330 13 8 0 2.721131 0.530031 -0.588931 14 8 0 -2.862550 0.304239 -0.454541 15 6 0 -3.806839 1.174753 0.218731 16 1 0 -4.775456 0.830977 -0.163377 17 1 0 -3.730270 1.029200 1.299329 18 1 0 -3.621224 2.220954 -0.054544 19 6 0 3.713896 1.409272 -0.007085 20 1 0 4.155562 0.922505 0.865563 21 1 0 4.438916 1.527410 -0.819517 22 1 0 3.254281 2.366384 0.265116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528671 0.000000 3 C 2.112858 1.575641 0.000000 4 C 1.343869 2.110691 1.532495 0.000000 5 H 1.065054 2.343936 3.176537 2.245162 0.000000 6 H 2.212183 1.121668 2.250035 2.843044 2.819208 7 H 2.872808 2.237283 1.118182 2.235555 3.890881 8 H 2.242970 3.173627 2.349144 1.064123 2.903960 9 C 2.608986 1.515108 2.678330 3.322707 3.120750 10 C 3.251049 2.678806 1.509314 2.543591 4.262117 11 O 3.688709 3.253356 2.493215 3.167161 4.556892 12 O 3.583997 2.512495 3.177260 4.025701 4.163035 13 O 4.349222 3.686035 2.306458 3.451827 5.404508 14 O 3.085780 2.326606 3.816097 4.168986 3.160846 15 C 4.308349 3.678630 5.059780 5.383078 4.234783 16 H 4.838502 4.317565 5.813269 6.035450 4.584136 17 H 4.306748 3.972080 5.222178 5.340145 4.143561 18 H 5.006970 4.114680 5.355489 5.936561 5.107624 19 C 5.607302 4.986409 3.670859 4.673249 6.633171 20 H 5.754840 5.409175 4.018724 4.697769 6.731202 21 H 6.342537 5.645475 4.297019 5.373106 7.395154 22 H 5.896117 5.129101 4.055837 5.149661 6.885491 6 7 8 9 10 6 H 0.000000 7 H 2.399508 0.000000 8 H 3.856407 2.852232 0.000000 9 C 2.140108 3.444436 4.342372 0.000000 10 C 3.504645 2.166660 3.044943 3.105759 0.000000 11 O 4.238032 3.338603 3.600768 3.202850 1.216768 12 O 3.188747 3.959585 4.953415 1.221587 3.010103 13 O 4.241755 2.285639 3.750299 4.238201 1.393282 14 O 2.497088 4.478457 5.191241 1.400390 4.470314 15 C 3.936075 5.804568 6.354927 2.427120 5.440573 16 H 4.359178 6.475467 7.007038 3.283809 6.369810 17 H 4.471700 6.112490 6.215129 2.750542 5.463540 18 H 4.345036 6.039654 6.928784 2.692632 5.529143 19 C 5.614978 3.731154 4.817135 5.289659 2.415948 20 H 6.152163 4.206343 4.623004 5.778024 2.752124 21 H 6.113051 4.080646 5.488505 6.045821 3.268119 22 H 5.799253 4.274001 5.433894 5.111213 2.657683 11 12 13 14 15 11 O 0.000000 12 O 2.775971 0.000000 13 O 2.293338 4.082702 0.000000 14 O 4.550910 2.283858 5.589859 0.000000 15 C 5.240726 2.720656 6.609264 1.450094 0.000000 16 H 6.260357 3.752399 7.514684 2.005353 1.096543 17 H 5.067268 2.905997 6.740569 2.086761 1.093042 18 H 5.277925 2.563668 6.585609 2.099852 1.097119 19 C 2.714284 4.853148 1.448169 6.683633 7.527779 20 H 2.840666 5.382151 2.080188 7.167902 7.992612 21 H 3.754301 5.656526 1.999681 7.412203 8.318342 22 H 2.585957 4.442269 2.094239 6.495072 7.161114 16 17 18 19 20 16 H 0.000000 17 H 1.808650 0.000000 18 H 1.810009 1.806970 0.000000 19 C 8.510461 7.567482 7.380045 0.000000 20 H 8.990560 7.898474 7.937944 1.092485 0.000000 21 H 9.263919 8.454190 8.126010 1.095288 1.812648 22 H 8.186437 7.186209 6.884467 1.096085 1.804890 21 22 21 H 0.000000 22 H 1.812089 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 -0.828068 2.061924 -0.411298 2 6 0 -0.773841 0.912626 0.595186 3 6 0 0.792091 1.021500 0.458629 4 6 0 0.507444 2.177085 -0.506845 5 1 0 -1.685263 2.553263 -0.808971 6 1 0 -1.128675 1.222345 1.613177 7 1 0 1.260537 1.337736 1.423453 8 1 0 1.200399 2.793528 -1.028542 9 6 0 -1.479954 -0.379429 0.238046 10 6 0 1.587015 -0.100363 -0.163903 11 8 0 1.381693 -0.801029 -1.137265 12 8 0 -1.078014 -1.495440 -0.053913 13 8 0 2.738016 -0.206911 0.613967 14 8 0 -2.847234 -0.125117 0.402249 15 6 0 -3.764040 -1.083017 -0.184835 16 1 0 -4.744497 -0.723422 0.149534 17 1 0 -3.677609 -1.049992 -1.273953 18 1 0 -3.558900 -2.090193 0.198809 19 6 0 3.756744 -1.119283 0.137561 20 1 0 4.198178 -0.716781 -0.777126 21 1 0 4.474296 -1.134748 0.964929 22 1 0 3.321504 -2.110012 -0.036868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7372107 0.5752981 0.4748007 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 421.3560157941 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.009108 -0.001437 -0.001303 Ang= 1.07 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) = -0.199909301094 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9949 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 0.001872716 0.001203526 -0.000211993 2 6 -0.003803499 0.009831364 -0.000443144 3 6 0.000842326 -0.000867366 0.000787994 4 6 -0.002669023 0.002034832 -0.000078405 5 1 -0.000083803 0.000625854 0.000260498 6 1 0.001128956 0.000845305 0.002388102 7 1 0.000396639 0.000611227 0.002421289 8 1 0.000120203 0.000084584 -0.000323609 9 6 0.001495580 0.020423137 0.005286360 10 6 -0.004313637 0.011874381 0.012484329 11 8 0.008586780 -0.015276775 -0.022692681 12 8 -0.009793483 -0.033111540 -0.011618210 13 8 -0.007087986 -0.001624308 0.007441135 14 8 0.010628139 -0.000666821 0.006965102 15 6 -0.000841893 0.002822540 -0.002985864 16 1 0.000908424 -0.000449709 -0.000376013 17 1 0.000904080 -0.000013313 0.000077906 18 1 0.000803470 -0.000741102 0.000497029 19 6 0.000629734 0.002374318 -0.001009272 20 1 0.000178526 0.000063044 0.000657771 21 1 0.000127572 0.000033309 0.000013941 22 1 -0.000029821 -0.000076486 0.000457735 ------------------------------------------------------------------- Cartesian Forces: Max 0.033111540 RMS 0.007130162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036394514 RMS 0.005032785 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.57D-03 DEPred=-1.20D-02 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 1.4270D+00 1.7813D+00 Trust test= 6.28D-01 RLast= 5.94D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00474 0.00488 0.00553 0.00815 0.01071 Eigenvalues --- 0.01129 0.01145 0.01247 0.01368 0.01807 Eigenvalues --- 0.03286 0.03600 0.04053 0.04798 0.06933 Eigenvalues --- 0.07128 0.07601 0.09075 0.10198 0.10291 Eigenvalues --- 0.10902 0.10953 0.15960 0.15988 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16011 0.16023 Eigenvalues --- 0.16328 0.20251 0.20678 0.24570 0.24912 Eigenvalues --- 0.24976 0.25066 0.25445 0.26817 0.29781 Eigenvalues --- 0.30126 0.30975 0.32464 0.32702 0.34029 Eigenvalues --- 0.34066 0.34109 0.34250 0.34483 0.34529 Eigenvalues --- 0.38081 0.38118 0.38513 0.39238 0.40643 Eigenvalues --- 0.44939 0.50696 0.62769 0.83695 1.11308 RFO step: Lambda=-6.03828720D-03 EMin= 4.73755238D-03 Quartic linear search produced a step of -0.11511. Iteration 1 RMS(Cart)= 0.13499283 RMS(Int)= 0.00700817 Iteration 2 RMS(Cart)= 0.01172983 RMS(Int)= 0.00023820 Iteration 3 RMS(Cart)= 0.00013494 RMS(Int)= 0.00022748 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88877 -0.00165 -0.00112 -0.00222 -0.00338 2.88539 R2 2.53954 -0.00178 -0.00018 -0.00157 -0.00177 2.53777 R3 2.01266 -0.00017 0.00031 -0.00084 -0.00053 2.01213 R4 2.97753 -0.00135 -0.00122 -0.01044 -0.01163 2.96590 R5 2.11965 -0.00273 -0.00130 -0.00188 -0.00318 2.11647 R6 2.86314 -0.01223 -0.00577 -0.02118 -0.02695 2.83619 R7 2.89600 -0.00165 -0.00075 -0.00118 -0.00190 2.89410 R8 2.11306 -0.00208 -0.00054 -0.00296 -0.00350 2.10956 R9 2.85219 -0.00414 -0.00217 -0.01058 -0.01275 2.83944 R10 2.01090 -0.00011 0.00031 -0.00086 -0.00054 2.01036 R11 2.30847 -0.03639 -0.00999 -0.02748 -0.03747 2.27099 R12 2.64635 -0.01284 -0.00181 -0.01603 -0.01784 2.62852 R13 2.29936 -0.02841 -0.00325 -0.04261 -0.04586 2.25350 R14 2.63292 -0.00907 0.00151 -0.02886 -0.02735 2.60557 R15 2.73664 0.00212 0.00013 0.00517 0.00529 2.74193 R16 2.74028 -0.00148 -0.00226 0.00389 0.00163 2.74191 R17 2.07217 -0.00053 -0.00007 -0.00106 -0.00113 2.07104 R18 2.06555 0.00014 -0.00028 0.00101 0.00074 2.06629 R19 2.07325 -0.00069 0.00001 -0.00128 -0.00126 2.07199 R20 2.06450 0.00057 -0.00018 0.00179 0.00162 2.06611 R21 2.06979 0.00008 0.00009 -0.00001 0.00008 2.06988 R22 2.07130 0.00006 0.00042 -0.00080 -0.00038 2.07092 A1 1.64686 0.00015 0.00000 -0.00260 -0.00267 1.64419 A2 2.24110 -0.00041 0.00012 -0.00124 -0.00108 2.24002 A3 2.39462 0.00027 -0.00018 0.00395 0.00380 2.39842 A4 1.49697 -0.00015 0.00016 0.00245 0.00257 1.49954 A5 1.95922 0.00044 0.00210 -0.00728 -0.00517 1.95404 A6 2.05942 -0.00050 -0.00004 -0.00390 -0.00395 2.05547 A7 1.95408 0.00031 0.00026 0.00370 0.00400 1.95808 A8 2.09633 -0.00020 0.00142 -0.01116 -0.00975 2.08658 A9 1.87756 0.00010 -0.00293 0.01284 0.00991 1.88747 A10 1.49282 -0.00009 0.00016 0.00019 0.00026 1.49308 A11 1.94026 0.00058 -0.00257 0.01665 0.01408 1.95434 A12 2.10345 -0.00063 0.00257 -0.01945 -0.01690 2.08655 A13 1.99123 0.00063 0.00072 0.00275 0.00344 1.99467 A14 1.98063 -0.00060 0.00067 -0.00917 -0.00858 1.97206 A15 1.92353 0.00012 -0.00113 0.00716 0.00610 1.92963 A16 1.64604 0.00008 -0.00030 -0.00079 -0.00115 1.64489 A17 2.39153 0.00021 -0.00017 0.00276 0.00253 2.39406 A18 2.24558 -0.00029 0.00045 -0.00212 -0.00172 2.24386 A19 2.32139 -0.00327 -0.00020 -0.01459 -0.01345 2.30794 A20 1.84681 0.00294 -0.00265 -0.00358 -0.00489 1.84192 A21 2.11202 0.00034 -0.00445 0.02367 0.02056 2.13258 A22 2.30379 -0.00053 0.00164 -0.00287 -0.00118 2.30261 A23 1.83554 0.00521 -0.00208 0.01773 0.01569 1.85123 A24 2.14359 -0.00470 0.00022 -0.01451 -0.01424 2.12935 A25 2.03269 0.00001 0.00127 -0.00110 0.00017 2.03286 A26 2.03740 -0.00301 -0.00202 0.00169 -0.00033 2.03707 A27 1.79797 -0.00091 -0.00061 -0.00045 -0.00106 1.79692 A28 1.91076 -0.00087 0.00002 -0.00587 -0.00586 1.90490 A29 1.92478 -0.00062 -0.00107 -0.00083 -0.00190 1.92287 A30 1.94403 0.00111 0.00026 0.00557 0.00582 1.94985 A31 1.94079 0.00114 0.00019 0.00620 0.00640 1.94718 A32 1.94054 0.00004 0.00104 -0.00452 -0.00350 1.93704 A33 1.90451 0.00024 0.00040 -0.00118 -0.00078 1.90373 A34 1.79389 0.00025 -0.00011 0.00274 0.00262 1.79651 A35 1.92035 0.00000 -0.00038 0.00068 0.00031 1.92066 A36 1.95297 -0.00003 -0.00020 0.00116 0.00096 1.95393 A37 1.93930 -0.00052 0.00058 -0.00547 -0.00490 1.93441 A38 1.94721 0.00013 -0.00034 0.00267 0.00233 1.94954 D1 -0.02271 -0.00009 0.00073 -0.01756 -0.01684 -0.03955 D2 1.93239 0.00023 0.00127 -0.01317 -0.01191 1.92048 D3 -2.15257 0.00035 -0.00100 -0.00509 -0.00609 -2.15866 D4 -3.13193 -0.00039 0.00208 -0.02030 -0.01824 3.13301 D5 -1.17683 -0.00007 0.00262 -0.01590 -0.01332 -1.19015 D6 1.02140 0.00005 0.00035 -0.00783 -0.00749 1.01390 D7 0.02335 0.00010 -0.00075 0.01799 0.01719 0.04054 D8 -3.12574 -0.00031 0.00206 -0.00647 -0.00448 -3.13021 D9 3.12760 0.00042 -0.00229 0.02095 0.01863 -3.13696 D10 -0.02149 0.00001 0.00052 -0.00352 -0.00303 -0.02452 D11 0.01992 0.00008 -0.00064 0.01540 0.01477 0.03469 D12 2.01182 0.00077 -0.00003 0.01989 0.01989 2.03171 D13 -1.98200 0.00095 -0.00204 0.02966 0.02761 -1.95439 D14 -1.94030 -0.00036 -0.00300 0.02197 0.01898 -1.92132 D15 0.05160 0.00033 -0.00238 0.02646 0.02410 0.07570 D16 2.34097 0.00051 -0.00440 0.03623 0.03181 2.37278 D17 2.11573 -0.00065 -0.00022 0.00952 0.00931 2.12504 D18 -2.17555 0.00004 0.00039 0.01402 0.01443 -2.16112 D19 0.11381 0.00022 -0.00162 0.02379 0.02215 0.13596 D20 1.92010 0.00022 0.01272 0.03272 0.04547 1.96557 D21 -1.30654 0.00050 -0.02401 0.11255 0.08853 -1.21801 D22 0.13595 0.00090 0.01158 0.03969 0.05128 0.18723 D23 -3.09070 0.00118 -0.02515 0.11952 0.09435 -2.99635 D24 -2.12568 0.00052 0.01292 0.03121 0.04414 -2.08155 D25 0.93086 0.00080 -0.02381 0.11104 0.08720 1.01806 D26 -0.02266 -0.00009 0.00073 -0.01752 -0.01679 -0.03945 D27 3.12548 0.00027 -0.00173 0.00380 0.00202 3.12749 D28 -1.96369 -0.00075 0.00342 -0.03616 -0.03273 -1.99642 D29 1.18444 -0.00039 0.00096 -0.01483 -0.01392 1.17052 D30 2.09665 -0.00093 0.00377 -0.04050 -0.03670 2.05995 D31 -1.03840 -0.00058 0.00131 -0.01917 -0.01789 -1.05629 D32 0.72796 0.00090 -0.00893 0.07239 0.06349 0.79145 D33 -2.43888 0.00012 0.00220 0.08834 0.09059 -2.34829 D34 -1.00101 0.00175 -0.01101 0.08864 0.07757 -0.92344 D35 2.11534 0.00097 0.00013 0.10458 0.10466 2.22001 D36 3.02450 0.00128 -0.01157 0.08632 0.07475 3.09925 D37 -0.14234 0.00051 -0.00043 0.10226 0.10184 -0.04049 D38 2.88343 0.00368 -0.00604 0.18913 0.18310 3.06652 D39 -0.33071 0.00368 -0.03624 0.25515 0.21892 -0.11180 D40 -3.02217 -0.00145 0.00839 -0.12694 -0.11852 -3.14069 D41 0.09710 -0.00208 0.01814 -0.11269 -0.09457 0.00253 D42 1.19835 -0.00016 -0.00030 0.00228 0.00198 1.20033 D43 -3.00950 0.00005 -0.00041 0.00451 0.00409 -3.00541 D44 -0.93361 0.00034 -0.00104 0.00940 0.00836 -0.92525 D45 3.05619 -0.00012 0.00102 -0.01055 -0.00954 3.04665 D46 -1.15699 0.00028 0.00100 -0.00703 -0.00605 -1.16304 D47 0.98348 -0.00066 0.00161 -0.01714 -0.01551 0.96797 Item Value Threshold Converged? Maximum Force 0.036395 0.000450 NO RMS Force 0.005033 0.000300 NO Maximum Displacement 0.565262 0.001800 NO RMS Displacement 0.138358 0.001200 NO Predicted change in Energy=-4.018254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817726 -1.961745 0.123100 2 6 0 -0.747223 -0.700645 -0.734817 3 6 0 0.810849 -0.828280 -0.595527 4 6 0 0.515521 -2.103119 0.200104 5 1 0 -1.682287 -2.484437 0.459360 6 1 0 -1.094889 -0.887216 -1.783001 7 1 0 1.305155 -1.005975 -1.580553 8 1 0 1.203714 -2.783187 0.642419 9 6 0 -1.437510 0.530955 -0.225694 10 6 0 1.570272 0.196500 0.198710 11 8 0 1.365035 0.691194 1.264173 12 8 0 -1.020242 1.590733 0.157684 13 8 0 2.669837 0.531397 -0.562814 14 8 0 -2.798696 0.259474 -0.316350 15 6 0 -3.701144 1.266533 0.209666 16 1 0 -4.688867 0.878151 -0.063580 17 1 0 -3.576523 1.328324 1.294214 18 1 0 -3.503919 2.235491 -0.264071 19 6 0 3.571094 1.518615 0.001497 20 1 0 4.081479 1.084102 0.865267 21 1 0 4.262315 1.719770 -0.824036 22 1 0 3.012212 2.416086 0.289860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526881 0.000000 3 C 2.110314 1.569484 0.000000 4 C 1.342931 2.106071 1.531491 0.000000 5 H 1.064774 2.341435 3.173543 2.245658 0.000000 6 H 2.205596 1.119986 2.246197 2.829231 2.815019 7 H 2.884884 2.240704 1.116328 2.235618 3.907929 8 H 2.242917 3.168583 2.347023 1.063835 2.907192 9 C 2.592170 1.500847 2.653189 3.306657 3.101903 10 C 3.219669 2.654642 1.502568 2.529970 4.223091 11 O 3.620024 3.224099 2.464631 3.108392 4.474207 12 O 3.558413 2.474169 3.125995 4.000614 4.139603 13 O 4.341581 3.636456 2.303395 3.487664 5.392687 14 O 3.008517 2.303364 3.780207 4.102756 3.062212 15 C 4.329362 3.672532 5.039312 5.397677 4.267072 16 H 4.804747 4.298804 5.782884 6.003595 4.540923 17 H 4.450508 4.029717 5.241288 5.451303 4.338462 18 H 4.998233 4.054858 5.302243 5.932529 5.110716 19 C 5.602628 4.910717 3.671963 4.742672 6.620580 20 H 5.816374 5.390914 4.060560 4.828755 6.791187 21 H 6.344874 5.564336 4.296206 5.449936 7.393291 22 H 5.819075 4.989722 4.019430 5.163791 6.788385 6 7 8 9 10 6 H 0.000000 7 H 2.411494 0.000000 8 H 3.841997 2.847872 0.000000 9 C 2.133964 3.423450 4.325878 0.000000 10 C 3.493522 2.163795 3.034761 3.055934 0.000000 11 O 4.222306 3.313070 3.533260 3.177993 1.192500 12 O 3.148343 3.895104 4.930732 1.201757 2.942164 13 O 4.204103 2.293831 3.819499 4.121158 1.378810 14 O 2.523672 4.476736 5.118233 1.390952 4.399674 15 C 3.924529 5.782060 6.375355 2.419639 5.378933 16 H 4.357707 6.463702 6.973259 3.273858 6.301608 17 H 4.531708 6.127317 6.338772 2.742498 5.382439 18 H 4.226332 5.947052 6.940509 2.678986 5.488084 19 C 5.544714 3.743116 4.951845 5.110109 2.406278 20 H 6.139560 4.249521 4.825672 5.652911 2.745596 21 H 6.034535 4.092284 5.637566 5.853144 3.257830 22 H 5.663641 4.257110 5.516104 4.859994 2.648407 11 12 13 14 15 11 O 0.000000 12 O 2.779035 0.000000 13 O 2.250760 3.906148 0.000000 14 O 4.474493 2.271531 5.480833 0.000000 15 C 5.206647 2.700934 6.459609 1.450956 0.000000 16 H 6.200613 3.743733 7.383765 2.004844 1.095947 17 H 4.982553 2.809827 6.565109 2.083596 1.093431 18 H 5.331707 2.600431 6.411587 2.098742 1.096451 19 C 2.673140 4.594559 1.450969 6.500822 7.279584 20 H 2.773548 5.175414 2.082698 7.029440 7.812318 21 H 3.716560 5.374554 2.004109 7.228283 8.043049 22 H 2.576380 4.118175 2.096741 6.227769 6.811539 16 17 18 19 20 16 H 0.000000 17 H 1.812061 0.000000 18 H 1.812917 1.804570 0.000000 19 C 8.285010 7.266069 7.116197 0.000000 20 H 8.821799 7.673893 7.754958 1.093340 0.000000 21 H 9.022764 8.129427 7.803456 1.095332 1.813979 22 H 7.861093 6.753028 6.542127 1.095881 1.802389 21 22 21 H 0.000000 22 H 1.813388 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 -0.861389 2.078926 -0.358952 2 6 0 -0.771523 0.911406 0.620939 3 6 0 0.784671 1.062642 0.484304 4 6 0 0.469001 2.244518 -0.437099 5 1 0 -1.733916 2.544319 -0.753729 6 1 0 -1.135806 1.192634 1.642006 7 1 0 1.263024 1.349360 1.451341 8 1 0 1.146263 2.893905 -0.938455 9 6 0 -1.426743 -0.381197 0.230549 10 6 0 1.577188 -0.017094 -0.196722 11 8 0 1.396173 -0.620068 -1.209496 12 8 0 -0.980293 -1.463296 -0.041416 13 8 0 2.675224 -0.247679 0.604691 14 8 0 -2.794884 -0.135429 0.280893 15 6 0 -3.667248 -1.211537 -0.150670 16 1 0 -4.666944 -0.822206 0.073219 17 1 0 -3.528423 -1.377709 -1.222448 18 1 0 -3.453006 -2.123519 0.419062 19 6 0 3.605935 -1.263736 0.150032 20 1 0 4.116170 -0.904838 -0.747880 21 1 0 4.291882 -1.364909 0.997967 22 1 0 3.071650 -2.198817 -0.052751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6735892 0.6047558 0.4898715 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 423.9970726305 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.011659 0.000978 -0.002983 Ang= -1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203251553997 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9949 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 0.001087847 -0.001661702 -0.000248730 2 6 -0.001558836 0.002233267 -0.003793823 3 6 0.002572774 -0.007346814 -0.002349212 4 6 -0.001516023 0.000986233 0.001929511 5 1 -0.000185035 0.000342822 0.000261392 6 1 0.001102761 0.000779566 0.001106429 7 1 0.000156447 0.000536001 0.001511900 8 1 0.000067002 -0.000295633 -0.000451853 9 6 -0.006228626 -0.002187965 0.001583778 10 6 -0.002330788 -0.000621921 -0.013965615 11 8 -0.002239179 0.003701602 0.017875804 12 8 -0.000617295 -0.000468570 -0.001949803 13 8 0.004944790 0.000972642 -0.003172146 14 8 0.002889203 0.002199691 0.002174683 15 6 -0.000540009 0.001031394 -0.001320746 16 1 0.000682051 -0.000341914 -0.000111037 17 1 0.000275585 0.000295038 0.000410975 18 1 0.000411671 -0.000734540 0.000502061 19 6 0.001508169 0.000999605 -0.000483785 20 1 0.000123435 0.000062021 0.000333693 21 1 -0.000323186 -0.000281304 0.000056266 22 1 -0.000282758 -0.000199516 0.000100258 ------------------------------------------------------------------- Cartesian Forces: Max 0.017875804 RMS 0.003386727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017892441 RMS 0.002150431 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.34D-03 DEPred=-4.02D-03 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 2.4000D+00 1.3346D+00 Trust test= 8.32D-01 RLast= 4.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00475 0.00563 0.00806 0.01072 Eigenvalues --- 0.01129 0.01151 0.01360 0.01450 0.01814 Eigenvalues --- 0.03292 0.03617 0.04085 0.04884 0.06888 Eigenvalues --- 0.07129 0.07640 0.09085 0.10241 0.10304 Eigenvalues --- 0.10913 0.10935 0.15959 0.15975 0.15981 Eigenvalues --- 0.15999 0.16000 0.16002 0.16008 0.16013 Eigenvalues --- 0.16333 0.20303 0.21087 0.24445 0.24976 Eigenvalues --- 0.25008 0.25193 0.25460 0.26785 0.29777 Eigenvalues --- 0.30186 0.31173 0.32421 0.32656 0.34025 Eigenvalues --- 0.34067 0.34109 0.34243 0.34480 0.34526 Eigenvalues --- 0.38082 0.38119 0.38606 0.39182 0.42322 Eigenvalues --- 0.44391 0.50663 0.71074 0.80363 1.14919 RFO step: Lambda=-2.68718812D-03 EMin= 4.47694737D-03 Quartic linear search produced a step of -0.00587. Iteration 1 RMS(Cart)= 0.11638416 RMS(Int)= 0.00572157 Iteration 2 RMS(Cart)= 0.00820183 RMS(Int)= 0.00057735 Iteration 3 RMS(Cart)= 0.00006738 RMS(Int)= 0.00057554 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00057554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88539 0.00116 0.00002 0.00137 0.00140 2.88679 R2 2.53777 -0.00025 0.00001 0.00030 0.00029 2.53806 R3 2.01213 0.00006 0.00000 -0.00033 -0.00032 2.01181 R4 2.96590 0.00314 0.00007 -0.00602 -0.00592 2.95997 R5 2.11647 -0.00151 0.00002 -0.00615 -0.00613 2.11033 R6 2.83619 0.00171 0.00016 -0.00563 -0.00547 2.83072 R7 2.89410 0.00035 0.00001 0.00121 0.00120 2.89530 R8 2.10956 -0.00135 0.00002 -0.00566 -0.00564 2.10392 R9 2.83944 0.00426 0.00007 0.00634 0.00641 2.84585 R10 2.01036 0.00004 0.00000 -0.00040 -0.00040 2.00996 R11 2.27099 -0.00125 0.00022 0.00127 0.00149 2.27248 R12 2.62852 -0.00422 0.00010 -0.00913 -0.00902 2.61949 R13 2.25350 0.01789 0.00027 0.01880 0.01907 2.27257 R14 2.60557 0.00689 0.00016 0.00643 0.00659 2.61216 R15 2.74193 0.00103 -0.00003 0.00406 0.00403 2.74597 R16 2.74191 -0.00053 -0.00001 0.00058 0.00057 2.74248 R17 2.07104 -0.00047 0.00001 -0.00164 -0.00164 2.06940 R18 2.06629 0.00046 0.00000 0.00163 0.00162 2.06791 R19 2.07199 -0.00079 0.00001 -0.00287 -0.00287 2.06912 R20 2.06611 0.00030 -0.00001 0.00154 0.00153 2.06764 R21 2.06988 -0.00030 0.00000 -0.00063 -0.00063 2.06925 R22 2.07092 0.00001 0.00000 -0.00018 -0.00018 2.07074 A1 1.64419 0.00073 0.00002 -0.00187 -0.00184 1.64234 A2 2.24002 -0.00058 0.00001 -0.00077 -0.00083 2.23919 A3 2.39842 -0.00014 -0.00002 0.00315 0.00307 2.40149 A4 1.49954 -0.00098 -0.00002 0.00177 0.00174 1.50128 A5 1.95404 0.00032 0.00003 0.00212 0.00210 1.95614 A6 2.05547 0.00042 0.00002 -0.00107 -0.00123 2.05425 A7 1.95808 -0.00001 -0.00002 0.00242 0.00243 1.96051 A8 2.08658 0.00066 0.00006 -0.02633 -0.02628 2.06030 A9 1.88747 -0.00042 -0.00006 0.01744 0.01738 1.90485 A10 1.49308 -0.00015 0.00000 0.00055 0.00054 1.49363 A11 1.95434 0.00028 -0.00008 0.01638 0.01619 1.97053 A12 2.08655 -0.00026 0.00010 -0.03738 -0.03727 2.04928 A13 1.99467 0.00058 -0.00002 0.01046 0.01032 2.00499 A14 1.97206 -0.00022 0.00005 0.00485 0.00472 1.97677 A15 1.92963 -0.00016 -0.00004 0.00505 0.00497 1.93460 A16 1.64489 0.00042 0.00001 -0.00033 -0.00031 1.64458 A17 2.39406 -0.00016 -0.00001 0.00126 0.00124 2.39530 A18 2.24386 -0.00025 0.00001 -0.00099 -0.00099 2.24287 A19 2.30794 -0.00217 0.00008 -0.03930 -0.03989 2.26805 A20 1.84192 0.00452 0.00003 0.03103 0.03031 1.87223 A21 2.13258 -0.00238 -0.00012 0.00574 0.00480 2.13738 A22 2.30261 -0.00213 0.00001 -0.02551 -0.02844 2.27417 A23 1.85123 0.00089 -0.00009 0.02639 0.02323 1.87446 A24 2.12935 0.00125 0.00008 -0.00066 -0.00375 2.12560 A25 2.03286 0.00171 0.00000 0.00474 0.00474 2.03760 A26 2.03707 -0.00140 0.00000 -0.00499 -0.00499 2.03208 A27 1.79692 -0.00074 0.00001 -0.00428 -0.00427 1.79264 A28 1.90490 0.00018 0.00003 -0.00062 -0.00060 1.90430 A29 1.92287 -0.00049 0.00001 -0.00359 -0.00359 1.91929 A30 1.94985 0.00047 -0.00003 0.00514 0.00510 1.95495 A31 1.94718 0.00067 -0.00004 0.00617 0.00613 1.95331 A32 1.93704 -0.00015 0.00002 -0.00309 -0.00308 1.93396 A33 1.90373 0.00037 0.00000 0.00270 0.00270 1.90643 A34 1.79651 -0.00040 -0.00002 -0.00121 -0.00123 1.79529 A35 1.92066 -0.00049 0.00000 -0.00272 -0.00272 1.91793 A36 1.95393 0.00017 -0.00001 0.00124 0.00123 1.95516 A37 1.93441 -0.00005 0.00003 -0.00219 -0.00216 1.93225 A38 1.94954 0.00036 -0.00001 0.00225 0.00223 1.95177 D1 -0.03955 0.00030 0.00010 0.00163 0.00173 -0.03781 D2 1.92048 -0.00007 0.00007 0.00516 0.00526 1.92574 D3 -2.15866 0.00000 0.00004 0.03128 0.03132 -2.12734 D4 3.13301 0.00009 0.00011 -0.01290 -0.01277 3.12024 D5 -1.19015 -0.00029 0.00008 -0.00937 -0.00924 -1.19939 D6 1.01390 -0.00021 0.00004 0.01675 0.01681 1.03072 D7 0.04054 -0.00027 -0.00010 -0.00177 -0.00187 0.03867 D8 -3.13021 0.00001 0.00003 -0.00426 -0.00425 -3.13447 D9 -3.13696 -0.00004 -0.00011 0.01493 0.01487 -3.12208 D10 -0.02452 0.00025 0.00002 0.01244 0.01249 -0.01203 D11 0.03469 -0.00027 -0.00009 -0.00144 -0.00153 0.03316 D12 2.03171 0.00032 -0.00012 0.01172 0.01162 2.04333 D13 -1.95439 0.00011 -0.00016 -0.00116 -0.00142 -1.95582 D14 -1.92132 -0.00022 -0.00011 -0.00468 -0.00474 -1.92606 D15 0.07570 0.00037 -0.00014 0.00848 0.00841 0.08411 D16 2.37278 0.00017 -0.00019 -0.00440 -0.00464 2.36814 D17 2.12504 -0.00022 -0.00005 -0.00798 -0.00800 2.11704 D18 -2.16112 0.00037 -0.00008 0.00517 0.00515 -2.15597 D19 0.13596 0.00017 -0.00013 -0.00770 -0.00790 0.12806 D20 1.96557 0.00075 -0.00027 0.10641 0.10586 2.07143 D21 -1.21801 -0.00006 -0.00052 0.03525 0.03504 -1.18297 D22 0.18723 0.00132 -0.00030 0.12212 0.12142 0.30865 D23 -2.99635 0.00051 -0.00055 0.05095 0.05060 -2.94575 D24 -2.08155 0.00116 -0.00026 0.12465 0.12417 -1.95737 D25 1.01806 0.00035 -0.00051 0.05349 0.05336 1.07142 D26 -0.03945 0.00029 0.00010 0.00162 0.00172 -0.03773 D27 3.12749 0.00004 -0.00001 0.00373 0.00373 3.13123 D28 -1.99642 -0.00001 0.00019 -0.01771 -0.01752 -2.01394 D29 1.17052 -0.00026 0.00008 -0.01561 -0.01551 1.15501 D30 2.05995 -0.00010 0.00022 -0.03840 -0.03824 2.02171 D31 -1.05629 -0.00034 0.00011 -0.03630 -0.03622 -1.09252 D32 0.79145 0.00176 -0.00037 0.19385 0.19298 0.98444 D33 -2.34829 -0.00029 -0.00053 0.04676 0.04661 -2.30168 D34 -0.92344 0.00222 -0.00046 0.20918 0.20829 -0.71515 D35 2.22001 0.00018 -0.00061 0.06209 0.06192 2.28192 D36 3.09925 0.00175 -0.00044 0.18644 0.18562 -2.99831 D37 -0.04049 -0.00029 -0.00060 0.03936 0.03925 -0.00124 D38 3.06652 0.00129 -0.00108 0.13930 0.13914 -3.07752 D39 -0.11180 0.00056 -0.00129 0.07562 0.07342 -0.03838 D40 -3.14069 0.00070 0.00070 0.02222 0.02395 -3.11674 D41 0.00253 -0.00109 0.00056 -0.10679 -0.10726 -0.10474 D42 1.20033 -0.00006 -0.00001 0.00185 0.00184 1.20217 D43 -3.00541 0.00010 -0.00002 0.00387 0.00385 -3.00156 D44 -0.92525 0.00006 -0.00005 0.00455 0.00450 -0.92074 D45 3.04665 -0.00008 0.00006 -0.00612 -0.00606 3.04059 D46 -1.16304 0.00016 0.00004 -0.00272 -0.00269 -1.16573 D47 0.96797 -0.00023 0.00009 -0.00927 -0.00918 0.95879 Item Value Threshold Converged? Maximum Force 0.017892 0.000450 NO RMS Force 0.002150 0.000300 NO Maximum Displacement 0.453219 0.001800 NO RMS Displacement 0.113740 0.001200 NO Predicted change in Energy=-1.664250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813687 -2.030310 0.107605 2 6 0 -0.749732 -0.765809 -0.747136 3 6 0 0.806544 -0.891093 -0.621582 4 6 0 0.520591 -2.168354 0.174815 5 1 0 -1.676092 -2.547606 0.456948 6 1 0 -1.107095 -0.945418 -1.789798 7 1 0 1.308694 -1.052993 -1.601976 8 1 0 1.214591 -2.845435 0.612106 9 6 0 -1.402330 0.471127 -0.210507 10 6 0 1.524464 0.161867 0.180780 11 8 0 1.367818 0.512807 1.320312 12 8 0 -0.923709 1.539561 0.064248 13 8 0 2.598467 0.595618 -0.573622 14 8 0 -2.769623 0.243372 -0.199517 15 6 0 -3.606439 1.355469 0.211740 16 1 0 -4.617780 0.973366 0.037421 17 1 0 -3.425084 1.568157 1.269732 18 1 0 -3.389747 2.234290 -0.404374 19 6 0 3.457337 1.600999 0.028922 20 1 0 4.005244 1.153541 0.863633 21 1 0 4.121549 1.880085 -0.795674 22 1 0 2.854473 2.449479 0.371538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527624 0.000000 3 C 2.110611 1.566351 0.000000 4 C 1.343083 2.104958 1.532127 0.000000 5 H 1.064602 2.341529 3.173444 2.246965 0.000000 6 H 2.205270 1.116741 2.242698 2.829247 2.817557 7 H 2.895224 2.247297 1.113346 2.241010 3.921988 8 H 2.243405 3.167167 2.346900 1.063625 2.910125 9 C 2.589379 1.497953 2.627499 3.288306 3.103738 10 C 3.205924 2.625563 1.505961 2.537268 4.202508 11 O 3.563294 3.223851 2.461080 3.036212 4.401921 12 O 3.571829 2.450172 3.061408 3.980812 4.174353 13 O 4.359170 3.618567 2.328861 3.537975 5.404978 14 O 3.014903 2.323422 3.775463 4.096591 3.068601 15 C 4.390194 3.685110 5.021542 5.426884 4.361233 16 H 4.847486 4.313010 5.773542 6.024297 4.607253 17 H 4.595530 4.083217 5.247061 5.543348 4.545228 18 H 5.008495 4.010956 5.236799 5.916882 5.152186 19 C 5.606625 4.889119 3.695995 4.780563 6.614093 20 H 5.824997 5.374782 4.076527 4.863360 6.792751 21 H 6.361105 5.543689 4.324233 5.504417 7.401767 22 H 5.795996 4.957803 4.042243 5.177846 6.745679 6 7 8 9 10 6 H 0.000000 7 H 2.425466 0.000000 8 H 3.843102 2.850240 0.000000 9 C 2.141943 3.407165 4.304016 0.000000 10 C 3.469057 2.168101 3.053839 2.968984 0.000000 11 O 4.233721 3.315869 3.435524 3.165259 1.202593 12 O 3.105839 3.805425 4.909243 1.202547 2.811613 13 O 4.193454 2.332154 3.893830 4.019169 1.382297 14 O 2.589636 4.503346 5.106215 1.386176 4.311664 15 C 3.942963 5.766176 6.407045 2.412146 5.267998 16 H 4.398338 6.474323 6.995003 3.263868 6.197277 17 H 4.588230 6.125829 6.437302 2.736077 5.259419 18 H 4.152162 5.857972 6.930857 2.663862 5.365334 19 C 5.534078 3.784200 5.014059 4.995028 2.414572 20 H 6.130443 4.268419 4.882911 5.555297 2.757531 21 H 6.025816 4.143093 5.723879 5.730691 3.263524 22 H 5.647187 4.307145 5.548262 4.730014 2.653014 11 12 13 14 15 11 O 0.000000 12 O 2.807670 0.000000 13 O 2.260163 3.701841 0.000000 14 O 4.415981 2.270919 5.392626 0.000000 15 C 5.165485 2.693081 6.300398 1.451259 0.000000 16 H 6.138836 3.737307 7.251916 2.001179 1.095080 17 H 4.907976 2.776848 6.373927 2.084077 1.094291 18 H 5.345322 2.604535 6.210684 2.095299 1.094934 19 C 2.686622 4.381620 1.453103 6.377332 7.070406 20 H 2.752293 5.008254 2.087104 6.917913 7.642216 21 H 3.732275 5.129332 2.004730 7.107917 7.811012 22 H 2.619354 3.898338 2.096585 6.068235 6.554829 16 17 18 19 20 16 H 0.000000 17 H 1.815184 0.000000 18 H 1.814711 1.802113 0.000000 19 C 8.099477 6.993455 6.889947 0.000000 20 H 8.664390 7.452959 7.580354 1.094149 0.000000 21 H 8.825648 7.830381 7.529817 1.095000 1.815129 22 H 7.623983 6.404398 6.295922 1.095787 1.801635 21 22 21 H 0.000000 22 H 1.814407 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 -0.870090 2.125753 -0.316168 2 6 0 -0.781523 0.941529 0.644770 3 6 0 0.772099 1.099567 0.523377 4 6 0 0.460602 2.295222 -0.382598 5 1 0 -1.742196 2.586576 -0.716732 6 1 0 -1.155841 1.199708 1.664741 7 1 0 1.258126 1.359089 1.490830 8 1 0 1.140862 2.951672 -0.870058 9 6 0 -1.393675 -0.354838 0.210526 10 6 0 1.527925 0.002414 -0.178691 11 8 0 1.394288 -0.449247 -1.285205 12 8 0 -0.882788 -1.428926 0.033190 13 8 0 2.604510 -0.334481 0.620190 14 8 0 -2.766472 -0.167643 0.167265 15 6 0 -3.567646 -1.334141 -0.154534 16 1 0 -4.591043 -0.967266 -0.023152 17 1 0 -3.368172 -1.631559 -1.188568 18 1 0 -3.334184 -2.150405 0.536905 19 6 0 3.497584 -1.363126 0.114405 20 1 0 4.042754 -0.973576 -0.750582 21 1 0 4.159502 -1.551564 0.966098 22 1 0 2.922235 -2.254579 -0.159519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5959321 0.6314581 0.5020354 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 425.2334170681 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011542 0.001342 -0.002379 Ang= -1.36 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) = -0.204241278763 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001524877 -0.001381738 -0.000141286 2 6 -0.003570430 -0.002425255 -0.001592717 3 6 0.003566127 -0.001194649 -0.002341201 4 6 -0.001022746 0.001368302 0.001758454 5 1 -0.000068503 0.000006435 0.000001356 6 1 -0.000158231 0.001498468 0.000447845 7 1 0.000196341 0.000247579 0.001121001 8 1 0.000145024 -0.000355118 -0.000349135 9 6 -0.007018362 0.000181093 -0.005182597 10 6 0.007815255 -0.004887134 0.003205556 11 8 -0.001456929 0.002007542 0.001862521 12 8 -0.000764247 0.002497223 0.001185710 13 8 -0.001981417 0.001677257 -0.002258188 14 8 0.003976798 0.000748259 0.001138256 15 6 -0.000208758 0.000392538 0.000612301 16 1 0.000110710 -0.000181158 0.000071287 17 1 -0.000147833 0.000310993 0.000303365 18 1 0.000101074 -0.000007054 0.000136671 19 6 -0.000244612 0.000211699 0.000132462 20 1 -0.000307857 -0.000196745 -0.000072187 21 1 -0.000371914 -0.000379281 -0.000038722 22 1 -0.000114370 -0.000139257 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.007815255 RMS 0.002042511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006874855 RMS 0.001380599 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.90D-04 DEPred=-1.66D-03 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 2.4000D+00 1.4101D+00 Trust test= 5.95D-01 RLast= 4.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00476 0.00567 0.01071 0.01129 Eigenvalues --- 0.01151 0.01334 0.01401 0.01815 0.02586 Eigenvalues --- 0.03320 0.03681 0.04084 0.05077 0.06774 Eigenvalues --- 0.07061 0.07760 0.09049 0.10272 0.10314 Eigenvalues --- 0.10934 0.10937 0.15651 0.15974 0.15986 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16018 Eigenvalues --- 0.16274 0.19080 0.20166 0.24360 0.24842 Eigenvalues --- 0.24977 0.25225 0.25413 0.26757 0.29775 Eigenvalues --- 0.30122 0.31036 0.32365 0.32632 0.34023 Eigenvalues --- 0.34067 0.34107 0.34239 0.34476 0.34528 Eigenvalues --- 0.38081 0.38118 0.38649 0.39237 0.42018 Eigenvalues --- 0.44198 0.50656 0.67419 0.79901 1.12414 RFO step: Lambda=-2.12535552D-03 EMin= 3.13984359D-03 Quartic linear search produced a step of -0.21100. Iteration 1 RMS(Cart)= 0.14105733 RMS(Int)= 0.00378161 Iteration 2 RMS(Cart)= 0.01042130 RMS(Int)= 0.00040218 Iteration 3 RMS(Cart)= 0.00002252 RMS(Int)= 0.00040205 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88679 0.00146 -0.00030 0.00467 0.00436 2.89115 R2 2.53806 -0.00036 -0.00006 -0.00021 -0.00025 2.53781 R3 2.01181 0.00005 0.00007 0.00029 0.00036 2.01217 R4 2.95997 0.00687 0.00125 0.01280 0.01402 2.97400 R5 2.11033 -0.00061 0.00129 -0.00757 -0.00628 2.10406 R6 2.83072 0.00435 0.00115 -0.00004 0.00112 2.83184 R7 2.89530 -0.00043 -0.00025 0.00024 0.00000 2.89530 R8 2.10392 -0.00093 0.00119 -0.00727 -0.00609 2.09783 R9 2.84585 0.00191 -0.00135 0.01043 0.00908 2.85493 R10 2.00996 0.00018 0.00008 0.00039 0.00048 2.01044 R11 2.27248 0.00219 -0.00031 -0.00851 -0.00882 2.26366 R12 2.61949 -0.00397 0.00190 -0.02307 -0.02116 2.59833 R13 2.27257 0.00254 -0.00402 0.02760 0.02358 2.29615 R14 2.61216 -0.00076 -0.00139 0.01241 0.01102 2.62318 R15 2.74597 -0.00095 -0.00085 0.00188 0.00102 2.74699 R16 2.74248 0.00080 -0.00012 -0.00163 -0.00175 2.74073 R17 2.06940 -0.00005 0.00035 -0.00186 -0.00151 2.06789 R18 2.06791 0.00033 -0.00034 0.00198 0.00164 2.06955 R19 2.06912 -0.00006 0.00060 -0.00286 -0.00225 2.06687 R20 2.06764 -0.00013 -0.00032 0.00086 0.00054 2.06818 R21 2.06925 -0.00029 0.00013 -0.00137 -0.00124 2.06801 R22 2.07074 -0.00005 0.00004 0.00008 0.00012 2.07086 A1 1.64234 0.00161 0.00039 0.00316 0.00348 1.64583 A2 2.23919 -0.00085 0.00017 -0.00339 -0.00322 2.23598 A3 2.40149 -0.00077 -0.00065 0.00054 -0.00011 2.40138 A4 1.50128 -0.00220 -0.00037 -0.00401 -0.00440 1.49688 A5 1.95614 0.00094 -0.00044 0.01045 0.01001 1.96616 A6 2.05425 0.00089 0.00026 0.00402 0.00426 2.05851 A7 1.96051 0.00046 -0.00051 0.00268 0.00217 1.96267 A8 2.06030 0.00237 0.00554 -0.01686 -0.01130 2.04900 A9 1.90485 -0.00213 -0.00367 0.00318 -0.00056 1.90428 A10 1.49363 -0.00028 -0.00011 0.00014 -0.00003 1.49359 A11 1.97053 -0.00042 -0.00342 0.00891 0.00545 1.97598 A12 2.04928 0.00203 0.00786 -0.02491 -0.01706 2.03222 A13 2.00499 0.00059 -0.00218 0.01574 0.01357 2.01855 A14 1.97677 -0.00091 -0.00100 0.00154 0.00057 1.97734 A15 1.93460 -0.00078 -0.00105 -0.00048 -0.00158 1.93302 A16 1.64458 0.00088 0.00007 0.00184 0.00183 1.64641 A17 2.39530 -0.00036 -0.00026 0.00033 0.00002 2.39532 A18 2.24287 -0.00049 0.00021 -0.00163 -0.00148 2.24140 A19 2.26805 0.00148 0.00842 -0.01731 -0.01057 2.25748 A20 1.87223 0.00144 -0.00639 0.03173 0.02366 1.89589 A21 2.13738 -0.00272 -0.00101 -0.00488 -0.00757 2.12981 A22 2.27417 0.00112 0.00600 -0.01377 -0.00922 2.26495 A23 1.87446 -0.00192 -0.00490 0.01082 0.00449 1.87895 A24 2.12560 0.00119 0.00079 0.01408 0.01345 2.13905 A25 2.03760 -0.00134 -0.00100 0.00328 0.00228 2.03988 A26 2.03208 -0.00036 0.00105 -0.01155 -0.01050 2.02158 A27 1.79264 -0.00033 0.00090 -0.00699 -0.00609 1.78655 A28 1.90430 0.00051 0.00013 0.00229 0.00242 1.90672 A29 1.91929 -0.00004 0.00076 -0.00437 -0.00362 1.91567 A30 1.95495 -0.00011 -0.00108 0.00438 0.00331 1.95826 A31 1.95331 0.00018 -0.00129 0.00675 0.00545 1.95876 A32 1.93396 -0.00020 0.00065 -0.00254 -0.00189 1.93207 A33 1.90643 -0.00040 -0.00057 0.00092 0.00035 1.90678 A34 1.79529 -0.00056 0.00026 -0.00465 -0.00440 1.79089 A35 1.91793 -0.00008 0.00057 -0.00343 -0.00286 1.91507 A36 1.95516 0.00041 -0.00026 0.00311 0.00285 1.95801 A37 1.93225 0.00020 0.00046 -0.00025 0.00020 1.93245 A38 1.95177 0.00036 -0.00047 0.00383 0.00336 1.95513 D1 -0.03781 0.00018 -0.00037 0.01581 0.01543 -0.02238 D2 1.92574 -0.00014 -0.00111 0.01803 0.01688 1.94262 D3 -2.12734 -0.00150 -0.00661 0.03659 0.03001 -2.09733 D4 3.12024 0.00058 0.00269 -0.00074 0.00194 3.12219 D5 -1.19939 0.00027 0.00195 0.00149 0.00339 -1.19599 D6 1.03072 -0.00110 -0.00355 0.02004 0.01652 1.04723 D7 0.03867 -0.00009 0.00039 -0.01601 -0.01568 0.02299 D8 -3.13447 0.00083 0.00090 0.00362 0.00449 -3.12997 D9 -3.12208 -0.00056 -0.00314 0.00319 0.00001 -3.12207 D10 -0.01203 0.00036 -0.00263 0.02281 0.02018 0.00815 D11 0.03316 -0.00016 0.00032 -0.01387 -0.01354 0.01962 D12 2.04333 0.00031 -0.00245 0.00438 0.00192 2.04526 D13 -1.95582 0.00073 0.00030 -0.01206 -0.01176 -1.96758 D14 -1.92606 -0.00031 0.00100 -0.02379 -0.02278 -1.94884 D15 0.08411 0.00016 -0.00177 -0.00554 -0.00732 0.07679 D16 2.36814 0.00058 0.00098 -0.02198 -0.02100 2.34714 D17 2.11704 0.00013 0.00169 -0.01524 -0.01353 2.10351 D18 -2.15597 0.00060 -0.00109 0.00301 0.00193 -2.15404 D19 0.12806 0.00102 0.00167 -0.01343 -0.01175 0.11631 D20 2.07143 -0.00044 -0.02234 0.02803 0.00578 2.07721 D21 -1.18297 0.00144 -0.00739 0.12541 0.11788 -1.06509 D22 0.30865 0.00033 -0.02562 0.04142 0.01597 0.32462 D23 -2.94575 0.00221 -0.01068 0.13880 0.12807 -2.81767 D24 -1.95737 -0.00037 -0.02620 0.04953 0.02342 -1.93396 D25 1.07142 0.00151 -0.01126 0.14691 0.13552 1.20693 D26 -0.03773 0.00016 -0.00036 0.01573 0.01537 -0.02236 D27 3.13123 -0.00064 -0.00079 -0.00134 -0.00214 3.12909 D28 -2.01394 0.00070 0.00370 0.00397 0.00769 -2.00625 D29 1.15501 -0.00010 0.00327 -0.01310 -0.00982 1.14520 D30 2.02171 0.00213 0.00807 -0.01134 -0.00328 2.01843 D31 -1.09252 0.00133 0.00764 -0.02841 -0.02079 -1.11330 D32 0.98444 -0.00076 -0.04072 0.10703 0.06657 1.05100 D33 -2.30168 0.00232 -0.00983 0.19803 0.18789 -2.11379 D34 -0.71515 -0.00090 -0.04395 0.11844 0.07477 -0.64038 D35 2.28192 0.00218 -0.01306 0.20944 0.19609 2.47802 D36 -2.99831 -0.00022 -0.03917 0.09554 0.05668 -2.94164 D37 -0.00124 0.00286 -0.00828 0.18654 0.17800 0.17676 D38 -3.07752 -0.00188 -0.02936 -0.01729 -0.04701 -3.12454 D39 -0.03838 0.00013 -0.01549 0.06992 0.05480 0.01642 D40 -3.11674 -0.00159 -0.00505 -0.06872 -0.07473 3.09171 D41 -0.10474 0.00120 0.02263 0.01010 0.03369 -0.07104 D42 1.20217 -0.00007 -0.00039 -0.00121 -0.00160 1.20056 D43 -3.00156 -0.00008 -0.00081 0.00034 -0.00048 -3.00204 D44 -0.92074 -0.00001 -0.00095 0.00067 -0.00027 -0.92102 D45 3.04059 0.00002 0.00128 -0.00481 -0.00352 3.03707 D46 -1.16573 -0.00004 0.00057 -0.00238 -0.00182 -1.16755 D47 0.95879 0.00001 0.00194 -0.00682 -0.00489 0.95390 Item Value Threshold Converged? Maximum Force 0.006875 0.000450 NO RMS Force 0.001381 0.000300 NO Maximum Displacement 0.491081 0.001800 NO RMS Displacement 0.146752 0.001200 NO Predicted change in Energy=-1.392070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866287 -2.072511 0.050530 2 6 0 -0.713433 -0.815821 -0.808572 3 6 0 0.835050 -1.001460 -0.597631 4 6 0 0.455810 -2.249127 0.206684 5 1 0 -1.765282 -2.554981 0.355181 6 1 0 -1.021156 -0.979259 -1.866066 7 1 0 1.386189 -1.188225 -1.543012 8 1 0 1.099178 -2.944377 0.690977 9 6 0 -1.329927 0.455471 -0.309185 10 6 0 1.532469 0.053209 0.229227 11 8 0 1.344921 0.386520 1.382537 12 8 0 -0.805612 1.496636 -0.033542 13 8 0 2.520962 0.622682 -0.561645 14 8 0 -2.687592 0.270079 -0.195435 15 6 0 -3.446471 1.419659 0.258476 16 1 0 -4.479353 1.071175 0.162752 17 1 0 -3.179172 1.641470 1.297090 18 1 0 -3.238057 2.278293 -0.386181 19 6 0 3.280546 1.716207 0.021725 20 1 0 3.910255 1.328146 0.828359 21 1 0 3.870813 2.076307 -0.826508 22 1 0 2.594604 2.482625 0.399851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529932 0.000000 3 C 2.112301 1.573772 0.000000 4 C 1.342951 2.110033 1.532129 0.000000 5 H 1.064792 2.342090 3.175376 2.246965 0.000000 6 H 2.211906 1.113418 2.248316 2.844343 2.823219 7 H 2.897410 2.255326 1.110126 2.247788 3.924657 8 H 2.243518 3.172531 2.346316 1.063877 2.910244 9 C 2.595198 1.498545 2.625448 3.281742 3.113477 10 C 3.210086 2.622273 1.510766 2.541742 4.206386 11 O 3.565182 3.237808 2.471340 3.019898 4.402415 12 O 3.570653 2.440620 3.041455 3.959751 4.181826 13 O 4.371760 3.548461 2.341245 3.619733 5.413872 14 O 2.977478 2.335041 3.766640 4.048342 3.022382 15 C 4.346935 3.688558 4.992611 5.356349 4.316655 16 H 4.790574 4.322774 5.754727 5.948291 4.533455 17 H 4.549396 4.068410 5.166142 5.434963 4.527303 18 H 4.974486 4.015680 5.233708 5.873132 5.106782 19 C 5.617067 4.801294 3.708067 4.872085 6.619262 20 H 5.914799 5.353002 4.113076 5.011641 6.893062 21 H 6.357831 5.420336 4.329075 5.607059 7.389912 22 H 5.731410 4.825261 4.028628 5.196271 6.662438 6 7 8 9 10 6 H 0.000000 7 H 2.437897 0.000000 8 H 3.859530 2.856072 0.000000 9 C 2.139549 3.406076 4.296492 0.000000 10 C 3.460816 2.168729 3.063735 2.940241 0.000000 11 O 4.244655 3.322704 3.410795 3.165674 1.215070 12 O 3.087824 3.780339 4.886281 1.197877 2.760281 13 O 4.100528 2.351633 4.039114 3.862777 1.388127 14 O 2.669992 4.531920 5.045599 1.374977 4.246914 15 C 4.018786 5.779361 6.316232 2.394088 5.163128 16 H 4.503277 6.512994 6.893742 3.243562 6.097760 17 H 4.640130 6.075843 6.300923 2.721474 5.085515 18 H 4.209080 5.893951 6.873729 2.639994 5.299778 19 C 5.416081 3.804302 5.189153 4.791181 2.421651 20 H 6.074772 4.280939 5.116198 5.432778 2.763746 21 H 5.860762 4.164601 5.932284 5.471968 3.267316 22 H 5.494792 4.325520 5.636790 4.473705 2.656936 11 12 13 14 15 11 O 0.000000 12 O 2.804002 0.000000 13 O 2.284445 3.479768 0.000000 14 O 4.331825 2.252221 5.233304 0.000000 15 C 5.028750 2.658070 6.076021 1.450334 0.000000 16 H 5.989890 3.703501 7.051972 1.995109 1.094280 17 H 4.695701 2.724949 6.081476 2.085665 1.095157 18 H 5.264110 2.579173 5.994843 2.091010 1.093742 19 C 2.714133 4.092426 1.453645 6.144681 6.737711 20 H 2.788317 4.796943 2.088043 6.760121 7.379333 21 H 3.757046 4.778469 2.001318 6.831792 7.426374 22 H 2.630786 3.566718 2.095062 5.757719 6.135510 16 17 18 19 20 16 H 0.000000 17 H 1.817259 0.000000 18 H 1.816391 1.800670 0.000000 19 C 7.787938 6.584838 6.555495 0.000000 20 H 8.419892 7.111810 7.312746 1.094433 0.000000 21 H 8.468423 7.375706 7.125358 1.094344 1.816559 22 H 7.217290 5.903310 5.888933 1.095851 1.802048 21 22 21 H 0.000000 22 H 1.815974 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 -0.953655 2.142186 -0.244431 2 6 0 -0.768702 0.958310 0.706842 3 6 0 0.775156 1.187899 0.505476 4 6 0 0.363396 2.358010 -0.393810 5 1 0 -1.864693 2.565998 -0.596818 6 1 0 -1.100705 1.186343 1.744857 7 1 0 1.302355 1.464265 1.442526 8 1 0 0.988538 3.040505 -0.918435 9 6 0 -1.328244 -0.368911 0.293279 10 6 0 1.525969 0.103572 -0.231361 11 8 0 1.371170 -0.319915 -1.359674 12 8 0 -0.760488 -1.406311 0.102585 13 8 0 2.521231 -0.368047 0.613580 14 8 0 -2.689726 -0.245009 0.146388 15 6 0 -3.396892 -1.453131 -0.232853 16 1 0 -4.443639 -1.138853 -0.178098 17 1 0 -3.103415 -1.739529 -1.248341 18 1 0 -3.167639 -2.253786 0.476138 19 6 0 3.331375 -1.470946 0.123311 20 1 0 3.960015 -1.118613 -0.700374 21 1 0 3.919893 -1.745145 1.004248 22 1 0 2.681379 -2.288866 -0.207450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4961780 0.6738860 0.5222113 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 427.0132239432 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.007804 -0.000459 -0.007711 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204792981427 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001268870 0.000897560 0.000314162 2 6 -0.000694598 -0.003308727 -0.003822506 3 6 0.004072787 0.000205522 0.003457116 4 6 -0.001051936 0.000965404 -0.001384330 5 1 0.000027056 0.000029496 -0.000102752 6 1 -0.000106891 0.000502705 -0.000360430 7 1 0.000055516 -0.000420145 0.000573507 8 1 -0.000029204 -0.000065834 0.000002853 9 6 -0.003404253 -0.010767365 0.003068503 10 6 0.000702573 0.008972710 0.012090959 11 8 0.006333847 -0.006098895 -0.017798284 12 8 0.005654153 0.014105240 -0.000307527 13 8 -0.005915220 -0.003769112 0.004611845 14 8 -0.002392912 -0.002224433 -0.002046910 15 6 -0.002016893 0.000998118 0.000948208 16 1 -0.000643162 0.000275340 0.000276878 17 1 -0.000113497 0.000033990 0.000118643 18 1 -0.000344891 0.000859644 -0.000106772 19 6 -0.000929968 -0.001178695 0.000895351 20 1 -0.000291526 -0.000022953 -0.000320929 21 1 -0.000046951 -0.000038079 -0.000059508 22 1 -0.000132900 0.000048511 -0.000048078 ------------------------------------------------------------------- Cartesian Forces: Max 0.017798284 RMS 0.004169318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019544286 RMS 0.002917530 Search for a local minimum. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.52D-04 DEPred=-1.39D-03 R= 3.96D-01 Trust test= 3.96D-01 RLast= 4.34D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00477 0.00568 0.01071 0.01129 Eigenvalues --- 0.01152 0.01335 0.01419 0.01814 0.03334 Eigenvalues --- 0.03408 0.03720 0.04188 0.05231 0.06694 Eigenvalues --- 0.07002 0.07821 0.09016 0.10289 0.10332 Eigenvalues --- 0.10961 0.10963 0.15661 0.15989 0.15991 Eigenvalues --- 0.15997 0.16000 0.16002 0.16011 0.16029 Eigenvalues --- 0.16054 0.20009 0.20165 0.24218 0.24868 Eigenvalues --- 0.24987 0.25155 0.25669 0.26741 0.29816 Eigenvalues --- 0.30344 0.30602 0.32364 0.32641 0.34026 Eigenvalues --- 0.34067 0.34105 0.34244 0.34474 0.34526 Eigenvalues --- 0.38081 0.38118 0.38688 0.39189 0.43170 Eigenvalues --- 0.45064 0.50639 0.78893 0.88088 1.06638 RFO step: Lambda=-1.07924908D-03 EMin= 3.20690426D-03 Quartic linear search produced a step of -0.34469. Iteration 1 RMS(Cart)= 0.04021315 RMS(Int)= 0.00050453 Iteration 2 RMS(Cart)= 0.00079372 RMS(Int)= 0.00013886 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00013886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89115 -0.00064 -0.00150 0.00100 -0.00049 2.89066 R2 2.53781 -0.00115 0.00009 -0.00038 -0.00029 2.53752 R3 2.01217 -0.00007 -0.00012 0.00024 0.00012 2.01228 R4 2.97400 0.00431 -0.00483 0.00898 0.00415 2.97815 R5 2.10406 0.00030 0.00216 -0.00179 0.00038 2.10443 R6 2.83184 0.00477 -0.00039 0.00987 0.00948 2.84132 R7 2.89530 -0.00151 0.00000 -0.00266 -0.00268 2.89263 R8 2.09783 -0.00039 0.00210 -0.00348 -0.00138 2.09645 R9 2.85493 -0.00193 -0.00313 -0.00356 -0.00669 2.84825 R10 2.01044 0.00003 -0.00016 0.00043 0.00027 2.01070 R11 2.26366 0.01466 0.00304 0.01070 0.01374 2.27740 R12 2.59833 0.00538 0.00729 0.00035 0.00765 2.60597 R13 2.29615 -0.01954 -0.00813 -0.01157 -0.01970 2.27645 R14 2.62318 -0.01014 -0.00380 -0.01375 -0.01754 2.60564 R15 2.74699 -0.00144 -0.00035 -0.00238 -0.00273 2.74426 R16 2.74073 0.00374 0.00060 0.00615 0.00676 2.74749 R17 2.06789 0.00050 0.00052 0.00032 0.00084 2.06873 R18 2.06955 0.00009 -0.00056 0.00097 0.00041 2.06996 R19 2.06687 0.00067 0.00078 0.00051 0.00128 2.06816 R20 2.06818 -0.00040 -0.00018 -0.00068 -0.00087 2.06731 R21 2.06801 0.00001 0.00043 -0.00062 -0.00019 2.06782 R22 2.07086 0.00010 -0.00004 0.00033 0.00029 2.07115 A1 1.64583 0.00117 -0.00120 0.00241 0.00124 1.64706 A2 2.23598 -0.00064 0.00111 -0.00220 -0.00109 2.23489 A3 2.40138 -0.00053 0.00004 -0.00019 -0.00015 2.40123 A4 1.49688 -0.00144 0.00152 -0.00336 -0.00185 1.49503 A5 1.96616 0.00067 -0.00345 0.00952 0.00607 1.97223 A6 2.05851 -0.00004 -0.00147 0.00106 -0.00041 2.05810 A7 1.96267 0.00011 -0.00075 0.00251 0.00177 1.96444 A8 2.04900 0.00259 0.00389 -0.01069 -0.00681 2.04220 A9 1.90428 -0.00160 0.00019 0.00077 0.00099 1.90527 A10 1.49359 -0.00051 0.00001 0.00024 0.00028 1.49388 A11 1.97598 -0.00077 -0.00188 0.00312 0.00125 1.97723 A12 2.03222 0.00268 0.00588 -0.01340 -0.00752 2.02471 A13 2.01855 0.00018 -0.00468 0.00444 -0.00023 2.01832 A14 1.97734 -0.00045 -0.00019 0.00686 0.00669 1.98403 A15 1.93302 -0.00089 0.00054 -0.00096 -0.00041 1.93260 A16 1.64641 0.00077 -0.00063 0.00107 0.00046 1.64687 A17 2.39532 -0.00043 -0.00001 -0.00012 -0.00011 2.39521 A18 2.24140 -0.00033 0.00051 -0.00085 -0.00032 2.24107 A19 2.25748 0.00148 0.00364 -0.00856 -0.00458 2.25290 A20 1.89589 -0.00226 -0.00816 0.00246 -0.00537 1.89052 A21 2.12981 0.00078 0.00261 0.00610 0.00904 2.13885 A22 2.26495 0.00260 0.00318 -0.00173 0.00215 2.26710 A23 1.87895 -0.00095 -0.00155 -0.00097 -0.00181 1.87714 A24 2.13905 -0.00169 -0.00464 0.00328 -0.00066 2.13839 A25 2.03988 -0.00344 -0.00078 -0.00845 -0.00923 2.03065 A26 2.02158 0.00368 0.00362 0.00649 0.01011 2.03170 A27 1.78655 0.00068 0.00210 0.00022 0.00232 1.78887 A28 1.90672 -0.00017 -0.00083 0.00101 0.00018 1.90690 A29 1.91567 0.00095 0.00125 0.00233 0.00357 1.91924 A30 1.95826 -0.00051 -0.00114 -0.00152 -0.00266 1.95560 A31 1.95876 -0.00049 -0.00188 0.00057 -0.00131 1.95745 A32 1.93207 -0.00034 0.00065 -0.00225 -0.00160 1.93047 A33 1.90678 -0.00023 -0.00012 -0.00177 -0.00189 1.90489 A34 1.79089 -0.00008 0.00152 -0.00282 -0.00131 1.78958 A35 1.91507 -0.00008 0.00099 -0.00149 -0.00050 1.91457 A36 1.95801 0.00013 -0.00098 0.00234 0.00136 1.95937 A37 1.93245 0.00017 -0.00007 0.00112 0.00105 1.93350 A38 1.95513 0.00006 -0.00116 0.00213 0.00097 1.95610 D1 -0.02238 -0.00036 -0.00532 0.00854 0.00322 -0.01916 D2 1.94262 -0.00078 -0.00582 0.01075 0.00494 1.94756 D3 -2.09733 -0.00251 -0.01034 0.02253 0.01218 -2.08516 D4 3.12219 0.00059 -0.00067 0.00093 0.00026 3.12245 D5 -1.19599 0.00017 -0.00117 0.00313 0.00197 -1.19402 D6 1.04723 -0.00156 -0.00569 0.01491 0.00921 1.05645 D7 0.02299 0.00041 0.00540 -0.00869 -0.00327 0.01972 D8 -3.12997 0.00103 -0.00155 0.00111 -0.00043 -3.13040 D9 -3.12207 -0.00070 0.00000 0.00019 0.00019 -3.12188 D10 0.00815 -0.00008 -0.00696 0.00999 0.00303 0.01118 D11 0.01962 0.00031 0.00467 -0.00748 -0.00282 0.01681 D12 2.04526 0.00019 -0.00066 -0.00212 -0.00279 2.04247 D13 -1.96758 0.00071 0.00405 -0.01351 -0.00945 -1.97703 D14 -1.94884 0.00018 0.00785 -0.01665 -0.00880 -1.95765 D15 0.07679 0.00005 0.00252 -0.01129 -0.00878 0.06802 D16 2.34714 0.00058 0.00724 -0.02268 -0.01544 2.33170 D17 2.10351 0.00000 0.00466 -0.01034 -0.00568 2.09783 D18 -2.15404 -0.00012 -0.00067 -0.00498 -0.00565 -2.15969 D19 0.11631 0.00040 0.00405 -0.01637 -0.01232 0.10400 D20 2.07721 0.00196 -0.00199 0.03809 0.03605 2.11326 D21 -1.06509 -0.00035 -0.04063 0.03154 -0.00902 -1.07411 D22 0.32462 0.00220 -0.00551 0.04857 0.04299 0.36761 D23 -2.81767 -0.00010 -0.04415 0.04202 -0.00208 -2.81976 D24 -1.93396 0.00131 -0.00807 0.05359 0.04546 -1.88850 D25 1.20693 -0.00100 -0.04671 0.04704 0.00039 1.20732 D26 -0.02236 -0.00036 -0.00530 0.00851 0.00321 -0.01915 D27 3.12909 -0.00090 0.00074 0.00001 0.00075 3.12984 D28 -2.00625 0.00073 -0.00265 0.00436 0.00170 -2.00455 D29 1.14520 0.00019 0.00338 -0.00414 -0.00076 1.14444 D30 2.01843 0.00229 0.00113 -0.00517 -0.00403 2.01440 D31 -1.11330 0.00175 0.00717 -0.01367 -0.00650 -1.11980 D32 1.05100 0.00152 -0.02294 0.09718 0.07416 1.12516 D33 -2.11379 -0.00002 -0.06476 0.12632 0.06162 -2.05217 D34 -0.64038 0.00107 -0.02577 0.09970 0.07388 -0.56650 D35 2.47802 -0.00047 -0.06759 0.12885 0.06134 2.53936 D36 -2.94164 0.00203 -0.01954 0.08818 0.06857 -2.87307 D37 0.17676 0.00049 -0.06135 0.11733 0.05603 0.23278 D38 -3.12454 0.00044 0.01621 -0.03892 -0.02250 3.13615 D39 0.01642 -0.00166 -0.01889 -0.04490 -0.06400 -0.04758 D40 3.09171 0.00073 0.02576 -0.02628 -0.00027 3.09143 D41 -0.07104 -0.00061 -0.01161 0.00023 -0.01163 -0.08267 D42 1.20056 -0.00002 0.00055 -0.00263 -0.00208 1.19848 D43 -3.00204 -0.00002 0.00016 -0.00222 -0.00205 -3.00409 D44 -0.92102 -0.00003 0.00009 -0.00195 -0.00185 -0.92287 D45 3.03707 0.00027 0.00121 0.00402 0.00523 3.04230 D46 -1.16755 -0.00003 0.00063 0.00284 0.00347 -1.16408 D47 0.95390 0.00004 0.00169 0.00218 0.00387 0.95777 Item Value Threshold Converged? Maximum Force 0.019544 0.000450 NO RMS Force 0.002918 0.000300 NO Maximum Displacement 0.166977 0.001800 NO RMS Displacement 0.040115 0.001200 NO Predicted change in Energy=-8.028719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871058 -2.077566 0.046767 2 6 0 -0.697319 -0.824242 -0.812817 3 6 0 0.848746 -1.028021 -0.585160 4 6 0 0.447066 -2.266324 0.220035 5 1 0 -1.778419 -2.549603 0.343063 6 1 0 -0.996909 -0.979504 -1.874081 7 1 0 1.407835 -1.225617 -1.522781 8 1 0 1.077601 -2.966590 0.714189 9 6 0 -1.297515 0.460709 -0.313449 10 6 0 1.540910 0.029544 0.235938 11 8 0 1.390727 0.331011 1.392541 12 8 0 -0.754364 1.508304 -0.068673 13 8 0 2.482645 0.632274 -0.570945 14 8 0 -2.662680 0.292129 -0.215426 15 6 0 -3.422815 1.435798 0.262138 16 1 0 -4.457402 1.095584 0.151193 17 1 0 -3.163877 1.630205 1.308562 18 1 0 -3.207931 2.312237 -0.357086 19 6 0 3.223682 1.734646 0.016022 20 1 0 3.882233 1.347553 0.799124 21 1 0 3.782453 2.127162 -0.839007 22 1 0 2.524847 2.473032 0.425465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529670 0.000000 3 C 2.111541 1.575967 0.000000 4 C 1.342796 2.110924 1.530712 0.000000 5 H 1.064854 2.341305 3.174714 2.246812 0.000000 6 H 2.216132 1.113617 2.251692 2.850665 2.826960 7 H 2.895281 2.257615 1.109395 2.245786 3.922566 8 H 2.243455 3.173601 2.344938 1.064019 2.910062 9 C 2.598935 1.503563 2.626134 3.280987 3.118375 10 C 3.208315 2.615054 1.507228 2.543179 4.204928 11 O 3.567635 3.249330 2.460083 3.001902 4.409402 12 O 3.589625 2.449036 3.044613 3.971726 4.205333 13 O 4.355701 3.506011 2.329465 3.629202 5.395963 14 O 2.982299 2.337905 3.769564 4.050411 3.028081 15 C 4.347594 3.700221 5.003454 5.355694 4.312078 16 H 4.789744 4.330504 5.762562 5.946509 4.527820 17 H 4.538360 4.075348 5.172377 5.422798 4.508046 18 H 4.989433 4.043311 5.259845 5.886874 5.115780 19 C 5.594712 4.754906 3.692434 4.874318 6.594146 20 H 5.906882 5.318585 4.094098 5.019545 6.887583 21 H 6.333995 5.364684 4.315814 5.616858 7.361570 22 H 5.690652 4.773647 4.010990 5.178887 6.614510 6 7 8 9 10 6 H 0.000000 7 H 2.442698 0.000000 8 H 3.866685 2.853783 0.000000 9 C 2.144796 3.409559 4.294601 0.000000 10 C 3.451214 2.164770 3.069234 2.923078 0.000000 11 O 4.253125 3.304918 3.381180 3.186513 1.204645 12 O 3.083426 3.776752 4.898331 1.205148 2.747327 13 O 4.050097 2.347971 4.071553 3.792802 1.378843 14 O 2.672635 4.536719 5.047092 1.379023 4.235900 15 C 4.035113 5.796917 6.311824 2.408111 5.159147 16 H 4.514724 6.526190 6.888721 3.256354 6.092895 17 H 4.651403 6.088741 6.282829 2.735315 5.084059 18 H 4.245639 5.931319 6.883272 2.660780 5.302250 19 C 5.362134 3.798470 5.214855 4.708788 2.405713 20 H 6.030526 4.258532 5.146358 5.371601 2.745200 21 H 5.793535 4.165031 5.972851 5.372090 3.252695 22 H 5.441569 4.327052 5.636254 4.382451 2.640963 11 12 13 14 15 11 O 0.000000 12 O 2.850014 0.000000 13 O 2.266787 3.390860 0.000000 14 O 4.360868 2.267661 5.168797 0.000000 15 C 5.066414 2.689855 6.017818 1.453909 0.000000 16 H 6.027116 3.732448 6.992881 2.000244 1.094726 17 H 4.737021 2.778019 6.034204 2.089063 1.095374 18 H 5.304159 2.597976 5.937227 2.097189 1.094422 19 C 2.687884 3.985380 1.452201 6.064955 6.657762 20 H 2.755559 4.719846 2.085080 6.706647 7.325290 21 H 3.731799 4.643179 1.999011 6.730226 7.321639 22 H 2.609543 3.453708 2.093562 5.663701 6.039636 16 17 18 19 20 16 H 0.000000 17 H 1.816185 0.000000 18 H 1.816527 1.800414 0.000000 19 C 7.708808 6.517858 6.468266 0.000000 20 H 8.368561 7.070155 7.248301 1.093974 0.000000 21 H 8.363005 7.287696 7.009420 1.094244 1.816926 22 H 7.122105 5.818229 5.788176 1.096005 1.802449 21 22 21 H 0.000000 22 H 1.816615 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 -0.956921 2.150130 -0.222480 2 6 0 -0.759031 0.958723 0.716285 3 6 0 0.783694 1.201344 0.504614 4 6 0 0.357432 2.373246 -0.383094 5 1 0 -1.873295 2.571490 -0.563990 6 1 0 -1.085120 1.168462 1.760228 7 1 0 1.316732 1.475339 1.438185 8 1 0 0.974201 3.063165 -0.908207 9 6 0 -1.305830 -0.374419 0.286812 10 6 0 1.527232 0.119841 -0.236492 11 8 0 1.410696 -0.257113 -1.374690 12 8 0 -0.723230 -1.415711 0.117486 13 8 0 2.471936 -0.399333 0.623275 14 8 0 -2.673580 -0.259374 0.153661 15 6 0 -3.385345 -1.455762 -0.265740 16 1 0 -4.432729 -1.145268 -0.194995 17 1 0 -3.098875 -1.705040 -1.293183 18 1 0 -3.154012 -2.284568 0.410518 19 6 0 3.261046 -1.509462 0.119481 20 1 0 3.922110 -1.148722 -0.674018 21 1 0 3.815098 -1.829197 1.007268 22 1 0 2.595652 -2.295274 -0.255988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4733366 0.6851384 0.5272304 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 427.4789057938 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005592 0.001350 0.000784 Ang= -0.67 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) = -0.205675880393 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641160 0.001191590 0.000332628 2 6 -0.000729754 -0.001033454 -0.001758912 3 6 0.000894749 -0.001086731 0.001442223 4 6 -0.000991781 0.000450815 -0.001327045 5 1 0.000085848 -0.000040174 -0.000141469 6 1 -0.000210992 0.000670153 0.000314410 7 1 0.000019950 -0.000630379 0.000071849 8 1 -0.000060399 -0.000034491 0.000066755 9 6 -0.002394310 -0.002210964 0.000398677 10 6 0.000829929 0.001617258 0.000993095 11 8 0.001959869 -0.001165560 0.000646874 12 8 -0.001702974 0.001841295 -0.001092941 13 8 -0.000737813 -0.000961090 -0.000285647 14 8 0.001519159 0.000557893 0.000314452 15 6 0.000150429 0.000127632 0.000164935 16 1 -0.000075131 -0.000025438 0.000029763 17 1 0.000039497 -0.000289465 -0.000225131 18 1 -0.000013095 0.000100376 -0.000154118 19 6 0.000654304 0.000271300 0.000269021 20 1 0.000022165 0.000134350 -0.000035846 21 1 0.000154276 0.000283348 0.000024956 22 1 -0.000055085 0.000231737 -0.000048529 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394310 RMS 0.000853881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004142455 RMS 0.001048131 Search for a local minimum. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -8.83D-04 DEPred=-8.03D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 2.4000D+00 5.9445D-01 Trust test= 1.10D+00 RLast= 1.98D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00481 0.00570 0.01071 0.01128 Eigenvalues --- 0.01153 0.01331 0.01415 0.01814 0.03342 Eigenvalues --- 0.03477 0.03713 0.04167 0.05313 0.06764 Eigenvalues --- 0.06936 0.07880 0.08973 0.10270 0.10343 Eigenvalues --- 0.10941 0.10974 0.15668 0.15961 0.15991 Eigenvalues --- 0.15999 0.16000 0.16003 0.16009 0.16040 Eigenvalues --- 0.16146 0.20053 0.20125 0.23801 0.24873 Eigenvalues --- 0.25006 0.25335 0.25838 0.26781 0.29756 Eigenvalues --- 0.30406 0.31351 0.32361 0.32700 0.34024 Eigenvalues --- 0.34068 0.34114 0.34238 0.34488 0.34526 Eigenvalues --- 0.38081 0.38116 0.38621 0.39548 0.42779 Eigenvalues --- 0.45795 0.50630 0.74285 0.87071 1.11013 RFO step: Lambda=-4.03153258D-04 EMin= 2.60542760D-03 Quartic linear search produced a step of 0.15866. Iteration 1 RMS(Cart)= 0.06446799 RMS(Int)= 0.00116292 Iteration 2 RMS(Cart)= 0.00213720 RMS(Int)= 0.00001427 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00001423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89066 -0.00083 -0.00008 -0.00321 -0.00328 2.88738 R2 2.53752 -0.00112 -0.00005 -0.00172 -0.00177 2.53575 R3 2.01228 -0.00009 0.00002 -0.00011 -0.00010 2.01219 R4 2.97815 0.00414 0.00066 0.01108 0.01174 2.98988 R5 2.10443 -0.00034 0.00006 -0.00311 -0.00305 2.10138 R6 2.84132 0.00089 0.00150 0.00083 0.00234 2.84366 R7 2.89263 -0.00099 -0.00042 -0.00380 -0.00424 2.88839 R8 2.09645 0.00006 -0.00022 -0.00192 -0.00214 2.09432 R9 2.84825 0.00244 -0.00106 0.00709 0.00603 2.85428 R10 2.01070 0.00002 0.00004 0.00025 0.00030 2.01100 R11 2.27740 0.00061 0.00218 0.00081 0.00299 2.28040 R12 2.60597 -0.00165 0.00121 -0.00762 -0.00641 2.59957 R13 2.27645 0.00009 -0.00313 0.00041 -0.00271 2.27373 R14 2.60564 0.00005 -0.00278 -0.00228 -0.00507 2.60057 R15 2.74426 0.00118 -0.00043 0.00389 0.00345 2.74772 R16 2.74749 -0.00018 0.00107 0.00047 0.00154 2.74903 R17 2.06873 0.00008 0.00013 -0.00006 0.00007 2.06881 R18 2.06996 -0.00026 0.00007 -0.00036 -0.00029 2.06967 R19 2.06816 0.00017 0.00020 0.00017 0.00038 2.06854 R20 2.06731 -0.00006 -0.00014 -0.00017 -0.00031 2.06701 R21 2.06782 0.00016 -0.00003 0.00026 0.00023 2.06805 R22 2.07115 0.00017 0.00005 0.00082 0.00086 2.07201 A1 1.64706 0.00108 0.00020 0.00252 0.00273 1.64979 A2 2.23489 -0.00054 -0.00017 -0.00199 -0.00217 2.23272 A3 2.40123 -0.00054 -0.00002 -0.00053 -0.00056 2.40067 A4 1.49503 -0.00112 -0.00029 -0.00260 -0.00292 1.49211 A5 1.97223 0.00067 0.00096 0.01102 0.01198 1.98421 A6 2.05810 -0.00037 -0.00007 -0.00796 -0.00804 2.05005 A7 1.96444 0.00008 0.00028 0.00410 0.00438 1.96882 A8 2.04220 0.00289 -0.00108 -0.00156 -0.00268 2.03952 A9 1.90527 -0.00175 0.00016 -0.00207 -0.00189 1.90337 A10 1.49388 -0.00076 0.00004 -0.00194 -0.00188 1.49199 A11 1.97723 -0.00095 0.00020 -0.00089 -0.00071 1.97652 A12 2.02471 0.00325 -0.00119 -0.00280 -0.00399 2.02072 A13 2.01832 0.00019 -0.00004 -0.00312 -0.00317 2.01515 A14 1.98403 -0.00049 0.00106 0.01078 0.01185 1.99588 A15 1.93260 -0.00100 -0.00007 -0.00188 -0.00197 1.93063 A16 1.64687 0.00078 0.00007 0.00221 0.00226 1.64913 A17 2.39521 -0.00047 -0.00002 -0.00120 -0.00122 2.39400 A18 2.24107 -0.00031 -0.00005 -0.00096 -0.00102 2.24006 A19 2.25290 0.00258 -0.00073 -0.00329 -0.00406 2.24884 A20 1.89052 -0.00075 -0.00085 0.00391 0.00301 1.89353 A21 2.13885 -0.00186 0.00143 -0.00056 0.00083 2.13967 A22 2.26710 0.00101 0.00034 -0.00532 -0.00498 2.26212 A23 1.87714 -0.00091 -0.00029 0.00176 0.00147 1.87860 A24 2.13839 -0.00014 -0.00010 0.00346 0.00335 2.14174 A25 2.03065 0.00060 -0.00146 0.00227 0.00080 2.03145 A26 2.03170 -0.00023 0.00160 -0.00136 0.00025 2.03194 A27 1.78887 0.00005 0.00037 -0.00080 -0.00044 1.78843 A28 1.90690 -0.00040 0.00003 -0.00255 -0.00252 1.90438 A29 1.91924 0.00006 0.00057 -0.00003 0.00054 1.91978 A30 1.95560 0.00004 -0.00042 0.00062 0.00019 1.95580 A31 1.95745 0.00002 -0.00021 0.00188 0.00168 1.95913 A32 1.93047 0.00020 -0.00025 0.00061 0.00036 1.93083 A33 1.90489 0.00017 -0.00030 0.00113 0.00083 1.90572 A34 1.78958 0.00036 -0.00021 0.00134 0.00113 1.79071 A35 1.91457 0.00002 -0.00008 -0.00084 -0.00092 1.91365 A36 1.95937 -0.00017 0.00022 -0.00001 0.00020 1.95957 A37 1.93350 -0.00005 0.00017 -0.00014 0.00002 1.93352 A38 1.95610 -0.00028 0.00015 -0.00133 -0.00117 1.95493 D1 -0.01916 -0.00044 0.00051 0.00537 0.00588 -0.01328 D2 1.94756 -0.00077 0.00078 0.00977 0.01056 1.95812 D3 -2.08516 -0.00306 0.00193 0.01021 0.01213 -2.07303 D4 3.12245 0.00069 0.00004 0.00269 0.00273 3.12517 D5 -1.19402 0.00036 0.00031 0.00710 0.00741 -1.18661 D6 1.05645 -0.00192 0.00146 0.00753 0.00897 1.06542 D7 0.01972 0.00049 -0.00052 -0.00543 -0.00598 0.01375 D8 -3.13040 0.00122 -0.00007 0.00098 0.00089 -3.12951 D9 -3.12188 -0.00084 0.00003 -0.00231 -0.00229 -3.12417 D10 0.01118 -0.00010 0.00048 0.00410 0.00457 0.01575 D11 0.01681 0.00039 -0.00045 -0.00470 -0.00515 0.01166 D12 2.04247 0.00014 -0.00044 -0.00909 -0.00953 2.03293 D13 -1.97703 0.00087 -0.00150 -0.01544 -0.01694 -1.99397 D14 -1.95765 0.00012 -0.00140 -0.01598 -0.01738 -1.97502 D15 0.06802 -0.00012 -0.00139 -0.02036 -0.02176 0.04625 D16 2.33170 0.00061 -0.00245 -0.02672 -0.02917 2.30253 D17 2.09783 -0.00007 -0.00090 -0.01549 -0.01639 2.08145 D18 -2.15969 -0.00031 -0.00090 -0.01988 -0.02077 -2.18046 D19 0.10400 0.00042 -0.00195 -0.02623 -0.02818 0.07582 D20 2.11326 0.00139 0.00572 0.00188 0.00760 2.12085 D21 -1.07411 0.00067 -0.00143 0.00360 0.00219 -1.07192 D22 0.36761 0.00124 0.00682 0.01107 0.01787 0.38548 D23 -2.81976 0.00053 -0.00033 0.01279 0.01246 -2.80729 D24 -1.88850 0.00028 0.00721 0.00857 0.01577 -1.87273 D25 1.20732 -0.00043 0.00006 0.01028 0.01036 1.21768 D26 -0.01915 -0.00044 0.00051 0.00537 0.00587 -0.01327 D27 3.12984 -0.00108 0.00012 -0.00018 -0.00008 3.12976 D28 -2.00455 0.00097 0.00027 0.00770 0.00798 -1.99657 D29 1.14444 0.00033 -0.00012 0.00216 0.00203 1.14646 D30 2.01440 0.00273 -0.00064 0.00284 0.00220 2.01660 D31 -1.11980 0.00210 -0.00103 -0.00271 -0.00375 -1.12355 D32 1.12516 0.00111 0.01177 0.10065 0.11240 1.23756 D33 -2.05217 0.00001 0.00978 0.09785 0.10762 -1.94455 D34 -0.56650 0.00067 0.01172 0.09854 0.11028 -0.45621 D35 2.53936 -0.00042 0.00973 0.09575 0.10550 2.64486 D36 -2.87307 0.00177 0.01088 0.09494 0.10582 -2.76725 D37 0.23278 0.00068 0.00889 0.09215 0.10104 0.33382 D38 3.13615 0.00024 -0.00357 -0.00574 -0.00928 3.12687 D39 -0.04758 -0.00028 -0.01015 -0.00426 -0.01445 -0.06203 D40 3.09143 0.00041 -0.00004 -0.02278 -0.02281 3.06862 D41 -0.08267 -0.00055 -0.00185 -0.02554 -0.02739 -0.11007 D42 1.19848 -0.00006 -0.00033 -0.00564 -0.00597 1.19251 D43 -3.00409 0.00001 -0.00033 -0.00445 -0.00478 -3.00887 D44 -0.92287 -0.00010 -0.00029 -0.00565 -0.00595 -0.92882 D45 3.04230 0.00009 0.00083 0.00236 0.00319 3.04549 D46 -1.16408 -0.00003 0.00055 0.00151 0.00206 -1.16201 D47 0.95777 0.00001 0.00061 0.00063 0.00124 0.95900 Item Value Threshold Converged? Maximum Force 0.004142 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.262299 0.001800 NO RMS Displacement 0.064545 0.001200 NO Predicted change in Energy=-2.346989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889960 -2.087590 0.030439 2 6 0 -0.678801 -0.837353 -0.822152 3 6 0 0.864116 -1.073563 -0.563504 4 6 0 0.419297 -2.298338 0.235423 5 1 0 -1.811777 -2.543683 0.306192 6 1 0 -0.962399 -0.971055 -1.889037 7 1 0 1.434663 -1.289738 -1.488703 8 1 0 1.024881 -3.010688 0.743648 9 6 0 -1.262920 0.454043 -0.316655 10 6 0 1.562304 -0.014743 0.256740 11 8 0 1.465880 0.234289 1.429939 12 8 0 -0.700579 1.491223 -0.063210 13 8 0 2.432008 0.651616 -0.575966 14 8 0 -2.628518 0.311540 -0.231807 15 6 0 -3.370054 1.462103 0.260692 16 1 0 -4.410110 1.142736 0.139047 17 1 0 -3.112150 1.631938 1.311477 18 1 0 -3.134451 2.345102 -0.341804 19 6 0 3.141119 1.782218 0.001183 20 1 0 3.849842 1.417658 0.750338 21 1 0 3.643651 2.217742 -0.867963 22 1 0 2.422413 2.477265 0.451297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527937 0.000000 3 C 2.111351 1.582178 0.000000 4 C 1.341860 2.111577 1.528470 0.000000 5 H 1.064803 2.338451 3.174591 2.245639 0.000000 6 H 2.221775 1.112001 2.259137 2.860785 2.830836 7 H 2.889332 2.261786 1.108264 2.240726 3.915789 8 H 2.242186 3.174531 2.342423 1.064175 2.907936 9 C 2.592194 1.504801 2.630361 3.272651 3.110553 10 C 3.218929 2.619780 1.510420 2.553766 4.216919 11 O 3.591616 3.289375 2.458946 2.989381 4.441055 12 O 3.585044 2.449231 3.045766 3.962837 4.201391 13 O 4.348155 3.457567 2.331241 3.662183 5.384965 14 O 2.974422 2.338773 3.771874 4.039672 3.018080 15 C 4.336382 3.701742 5.003709 5.338608 4.298444 16 H 4.778939 4.332127 5.763942 5.930721 4.513198 17 H 4.518194 4.070745 5.161975 5.392224 4.487469 18 H 4.982476 4.048330 5.265450 5.875700 5.105838 19 C 5.588012 4.704447 3.695822 4.910613 6.583132 20 H 5.938918 5.297774 4.104500 5.083542 6.924119 21 H 6.316379 5.293326 4.318703 5.657640 7.335632 22 H 5.655691 4.714434 4.008303 5.183189 6.569576 6 7 8 9 10 6 H 0.000000 7 H 2.451068 0.000000 8 H 3.878198 2.848330 0.000000 9 C 2.143269 3.419273 4.285165 0.000000 10 C 3.448625 2.165289 3.082465 2.920690 0.000000 11 O 4.285439 3.292735 3.345945 3.247343 1.203208 12 O 3.076524 3.784842 4.888296 1.206733 2.736958 13 O 3.984873 2.365722 4.139306 3.709282 1.376161 14 O 2.677202 4.544593 5.033492 1.375632 4.231800 15 C 4.042078 5.806748 6.289242 2.406144 5.148713 16 H 4.524152 6.536656 6.866994 3.253731 6.084680 17 H 4.651913 6.086930 6.244312 2.730916 5.067005 18 H 4.255424 5.950147 6.867513 2.660707 5.290239 19 C 5.290775 3.816892 5.291660 4.610925 2.405626 20 H 5.985809 4.263377 5.252685 5.311061 2.743764 21 H 5.694445 4.191343 6.065618 5.242997 3.252838 22 H 5.368893 4.350811 5.670643 4.273740 2.643434 11 12 13 14 15 11 O 0.000000 12 O 2.915977 0.000000 13 O 2.265219 3.283436 0.000000 14 O 4.419442 2.266501 5.083603 0.000000 15 C 5.124542 2.689212 5.917838 1.454726 0.000000 16 H 6.084319 3.731350 6.896885 2.000622 1.094765 17 H 4.788091 2.779432 5.938110 2.087840 1.095220 18 H 5.362616 2.594312 5.823074 2.098438 1.094622 19 C 2.691441 3.853241 1.454029 5.958682 6.524200 20 H 2.746906 4.623159 2.087141 6.645093 7.236617 21 H 3.735924 4.477475 2.001522 6.586228 7.144012 22 H 2.627477 3.315128 2.094840 5.537951 5.883838 16 17 18 19 20 16 H 0.000000 17 H 1.816208 0.000000 18 H 1.817748 1.800677 0.000000 19 C 7.579512 6.390839 6.310091 0.000000 20 H 8.287103 6.987856 7.129746 1.093813 0.000000 21 H 8.187354 7.122778 6.799685 1.094365 1.817016 22 H 6.968632 5.664439 5.614731 1.096462 1.802706 21 22 21 H 0.000000 22 H 1.816376 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 -0.984935 2.152372 -0.183595 2 6 0 -0.754471 0.953713 0.735478 3 6 0 0.785916 1.229799 0.502517 4 6 0 0.321461 2.397652 -0.367322 5 1 0 -1.913958 2.562337 -0.503988 6 1 0 -1.069723 1.130044 1.787177 7 1 0 1.324971 1.510839 1.429170 8 1 0 0.915984 3.104471 -0.895922 9 6 0 -1.282250 -0.380368 0.281492 10 6 0 1.539709 0.156446 -0.246534 11 8 0 1.481835 -0.153319 -1.407743 12 8 0 -0.679496 -1.408833 0.094007 13 8 0 2.409293 -0.437725 0.639243 14 8 0 -2.649184 -0.289271 0.156759 15 6 0 -3.339244 -1.487546 -0.295104 16 1 0 -4.392102 -1.198523 -0.214702 17 1 0 -3.048879 -1.700035 -1.329534 18 1 0 -3.090091 -2.331126 0.356427 19 6 0 3.170120 -1.570363 0.136775 20 1 0 3.885424 -1.219042 -0.612450 21 1 0 3.664266 -1.944946 1.038519 22 1 0 2.486678 -2.311070 -0.295071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4364411 0.7006653 0.5336770 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 427.9228505893 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007887 0.002589 -0.001592 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205992957137 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000724397 0.000780252 0.000353674 2 6 0.001540081 -0.000086207 -0.000683903 3 6 -0.000919335 0.001358760 0.001254712 4 6 0.000259971 -0.000221133 -0.000909702 5 1 0.000011361 -0.000205528 -0.000098047 6 1 -0.000035294 0.000093175 0.000106982 7 1 0.000052055 -0.000451668 -0.000334274 8 1 -0.000013274 0.000004653 0.000302034 9 6 0.000470874 -0.000701220 -0.000574142 10 6 -0.000278253 -0.001399452 -0.001413409 11 8 0.001391196 -0.000285599 0.003311564 12 8 -0.002493199 0.000562289 -0.000703347 13 8 0.000636942 0.000408905 -0.001055869 14 8 -0.000144960 0.000398786 0.000712179 15 6 0.000227269 -0.000028675 0.000095686 16 1 -0.000038425 0.000048455 -0.000035393 17 1 -0.000057358 -0.000140731 -0.000125697 18 1 -0.000056154 -0.000042556 -0.000152851 19 6 0.000275584 -0.000100235 0.000195459 20 1 -0.000023058 -0.000000193 -0.000057250 21 1 -0.000030609 0.000030805 0.000023907 22 1 -0.000051017 -0.000022883 -0.000212312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311564 RMS 0.000754514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003088179 RMS 0.000959472 Search for a local minimum. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -3.17D-04 DEPred=-2.35D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 2.4000D+00 8.2960D-01 Trust test= 1.35D+00 RLast= 2.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00475 0.00571 0.01071 0.01124 Eigenvalues --- 0.01156 0.01339 0.01431 0.01820 0.03313 Eigenvalues --- 0.03482 0.03721 0.04152 0.04810 0.06749 Eigenvalues --- 0.06980 0.08007 0.08895 0.10287 0.10344 Eigenvalues --- 0.10950 0.10968 0.15826 0.15972 0.15989 Eigenvalues --- 0.16000 0.16000 0.16008 0.16026 0.16100 Eigenvalues --- 0.16829 0.19876 0.20316 0.23941 0.24971 Eigenvalues --- 0.25228 0.25362 0.25911 0.26768 0.29588 Eigenvalues --- 0.31047 0.31813 0.32357 0.32654 0.34025 Eigenvalues --- 0.34072 0.34135 0.34235 0.34476 0.34526 Eigenvalues --- 0.38077 0.38103 0.38659 0.39688 0.42793 Eigenvalues --- 0.46171 0.50665 0.61362 0.86220 1.21569 RFO step: Lambda=-2.78036539D-04 EMin= 1.95575725D-03 Quartic linear search produced a step of 0.67832. Iteration 1 RMS(Cart)= 0.05653676 RMS(Int)= 0.00145837 Iteration 2 RMS(Cart)= 0.00241965 RMS(Int)= 0.00002288 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00002280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88738 -0.00015 -0.00222 -0.00112 -0.00337 2.88402 R2 2.53575 -0.00039 -0.00120 0.00049 -0.00072 2.53503 R3 2.01219 0.00005 -0.00006 0.00045 0.00038 2.01257 R4 2.98988 0.00195 0.00796 -0.00213 0.00584 2.99572 R5 2.10138 -0.00010 -0.00207 -0.00043 -0.00250 2.09888 R6 2.84366 0.00063 0.00159 0.00132 0.00290 2.84657 R7 2.88839 -0.00036 -0.00287 -0.00151 -0.00436 2.88403 R8 2.09432 0.00039 -0.00145 0.00129 -0.00016 2.09416 R9 2.85428 0.00036 0.00409 -0.00489 -0.00079 2.85349 R10 2.01100 0.00013 0.00020 0.00073 0.00093 2.01193 R11 2.28040 -0.00083 0.00203 0.00018 0.00221 2.28261 R12 2.59957 0.00008 -0.00435 0.00345 -0.00089 2.59867 R13 2.27373 0.00306 -0.00184 -0.00006 -0.00190 2.27183 R14 2.60057 0.00133 -0.00344 -0.00110 -0.00453 2.59603 R15 2.74772 -0.00001 0.00234 -0.00117 0.00118 2.74890 R16 2.74903 -0.00024 0.00105 0.00085 0.00190 2.75093 R17 2.06881 0.00003 0.00005 0.00029 0.00033 2.06914 R18 2.06967 -0.00016 -0.00020 -0.00049 -0.00069 2.06898 R19 2.06854 0.00004 0.00026 0.00052 0.00077 2.06931 R20 2.06701 -0.00005 -0.00021 -0.00054 -0.00075 2.06626 R21 2.06805 -0.00002 0.00016 -0.00021 -0.00005 2.06800 R22 2.07201 -0.00007 0.00059 -0.00014 0.00045 2.07246 A1 1.64979 0.00048 0.00185 -0.00056 0.00124 1.65103 A2 2.23272 -0.00014 -0.00147 0.00095 -0.00051 2.23221 A3 2.40067 -0.00034 -0.00038 -0.00039 -0.00075 2.39993 A4 1.49211 -0.00054 -0.00198 0.00049 -0.00150 1.49061 A5 1.98421 0.00039 0.00813 0.00354 0.01165 1.99585 A6 2.05005 -0.00060 -0.00546 -0.00914 -0.01457 2.03548 A7 1.96882 -0.00030 0.00297 -0.00218 0.00079 1.96961 A8 2.03952 0.00274 -0.00182 0.01022 0.00835 2.04787 A9 1.90337 -0.00133 -0.00128 -0.00202 -0.00329 1.90008 A10 1.49199 -0.00029 -0.00128 0.00043 -0.00092 1.49107 A11 1.97652 -0.00104 -0.00048 -0.00672 -0.00723 1.96929 A12 2.02072 0.00309 -0.00271 0.01115 0.00840 2.02912 A13 2.01515 0.00018 -0.00215 -0.00622 -0.00838 2.00678 A14 1.99588 -0.00080 0.00804 0.00696 0.01496 2.01084 A15 1.93063 -0.00086 -0.00134 -0.00421 -0.00551 1.92513 A16 1.64913 0.00034 0.00153 -0.00018 0.00134 1.65047 A17 2.39400 -0.00027 -0.00082 -0.00059 -0.00143 2.39257 A18 2.24006 -0.00008 -0.00069 0.00078 0.00008 2.24013 A19 2.24884 0.00304 -0.00276 0.00816 0.00539 2.25423 A20 1.89353 -0.00102 0.00204 -0.00637 -0.00435 1.88918 A21 2.13967 -0.00203 0.00056 -0.00192 -0.00137 2.13830 A22 2.26212 0.00101 -0.00338 0.00060 -0.00280 2.25932 A23 1.87860 -0.00117 0.00100 -0.00440 -0.00343 1.87518 A24 2.14174 0.00013 0.00227 0.00347 0.00571 2.14745 A25 2.03145 0.00021 0.00055 -0.00133 -0.00079 2.03067 A26 2.03194 0.00001 0.00017 0.00315 0.00331 2.03525 A27 1.78843 0.00005 -0.00030 0.00082 0.00052 1.78895 A28 1.90438 -0.00007 -0.00171 0.00013 -0.00158 1.90280 A29 1.91978 -0.00010 0.00037 -0.00022 0.00014 1.91993 A30 1.95580 0.00000 0.00013 -0.00077 -0.00064 1.95516 A31 1.95913 -0.00008 0.00114 -0.00147 -0.00033 1.95880 A32 1.93083 0.00018 0.00024 0.00147 0.00172 1.93255 A33 1.90572 0.00005 0.00056 -0.00012 0.00044 1.90616 A34 1.79071 0.00002 0.00077 -0.00089 -0.00012 1.79059 A35 1.91365 -0.00018 -0.00062 -0.00204 -0.00267 1.91098 A36 1.95957 0.00002 0.00014 0.00100 0.00114 1.96072 A37 1.93352 0.00015 0.00001 0.00235 0.00237 1.93589 A38 1.95493 -0.00007 -0.00080 -0.00068 -0.00148 1.95345 D1 -0.01328 -0.00030 0.00399 0.00704 0.01102 -0.00226 D2 1.95812 -0.00083 0.00717 0.00522 0.01241 1.97053 D3 -2.07303 -0.00302 0.00822 -0.00319 0.00499 -2.06804 D4 3.12517 0.00077 0.00185 0.00615 0.00798 3.13315 D5 -1.18661 0.00024 0.00503 0.00433 0.00938 -1.17724 D6 1.06542 -0.00195 0.00609 -0.00407 0.00195 1.06737 D7 0.01375 0.00032 -0.00406 -0.00729 -0.01140 0.00235 D8 -3.12951 0.00110 0.00060 -0.00599 -0.00543 -3.13494 D9 -3.12417 -0.00093 -0.00156 -0.00626 -0.00785 -3.13203 D10 0.01575 -0.00014 0.00310 -0.00496 -0.00188 0.01387 D11 0.01166 0.00026 -0.00349 -0.00617 -0.00967 0.00199 D12 2.03293 0.00021 -0.00647 -0.01360 -0.02005 2.01288 D13 -1.99397 0.00088 -0.01149 -0.01571 -0.02720 -2.02118 D14 -1.97502 0.00010 -0.01179 -0.01002 -0.02181 -1.99683 D15 0.04625 0.00005 -0.01476 -0.01744 -0.03219 0.01406 D16 2.30253 0.00072 -0.01979 -0.01956 -0.03934 2.26319 D17 2.08145 -0.00021 -0.01112 -0.01440 -0.02552 2.05592 D18 -2.18046 -0.00026 -0.01409 -0.02182 -0.03591 -2.21637 D19 0.07582 0.00041 -0.01911 -0.02393 -0.04306 0.03276 D20 2.12085 0.00134 0.00515 -0.01902 -0.01391 2.10694 D21 -1.07192 0.00094 0.00148 -0.02225 -0.02082 -1.09274 D22 0.38548 0.00072 0.01212 -0.02041 -0.00826 0.37722 D23 -2.80729 0.00032 0.00845 -0.02363 -0.01516 -2.82246 D24 -1.87273 0.00003 0.01070 -0.02424 -0.01351 -1.88625 D25 1.21768 -0.00037 0.00702 -0.02747 -0.02042 1.19726 D26 -0.01327 -0.00030 0.00398 0.00703 0.01101 -0.00226 D27 3.12976 -0.00098 -0.00005 0.00591 0.00583 3.13559 D28 -1.99657 0.00097 0.00541 0.01507 0.02047 -1.97610 D29 1.14646 0.00029 0.00138 0.01395 0.01529 1.16176 D30 2.01660 0.00288 0.00149 0.02051 0.02203 2.03863 D31 -1.12355 0.00219 -0.00254 0.01939 0.01685 -1.10670 D32 1.23756 0.00107 0.07624 0.04774 0.12400 1.36156 D33 -1.94455 0.00004 0.07300 0.03841 0.11146 -1.83309 D34 -0.45621 0.00027 0.07481 0.03768 0.11244 -0.34377 D35 2.64486 -0.00077 0.07156 0.02835 0.09990 2.74476 D36 -2.76725 0.00157 0.07178 0.04419 0.11596 -2.65130 D37 0.33382 0.00053 0.06854 0.03487 0.10341 0.43723 D38 3.12687 0.00028 -0.00630 0.00280 -0.00351 3.12336 D39 -0.06203 0.00009 -0.00980 0.00018 -0.00961 -0.07164 D40 3.06862 0.00052 -0.01547 0.00235 -0.01309 3.05553 D41 -0.11007 -0.00040 -0.01858 -0.00626 -0.02487 -0.13494 D42 1.19251 -0.00006 -0.00405 -0.00930 -0.01335 1.17915 D43 -3.00887 0.00000 -0.00324 -0.00866 -0.01190 -3.02077 D44 -0.92882 -0.00016 -0.00403 -0.01085 -0.01488 -0.94370 D45 3.04549 -0.00004 0.00217 0.00026 0.00243 3.04792 D46 -1.16201 -0.00004 0.00140 -0.00014 0.00126 -1.16076 D47 0.95900 0.00007 0.00084 0.00162 0.00246 0.96146 Item Value Threshold Converged? Maximum Force 0.003088 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.235271 0.001800 NO RMS Displacement 0.056285 0.001200 NO Predicted change in Energy=-2.212036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905143 -2.081313 0.019609 2 6 0 -0.657841 -0.827961 -0.815317 3 6 0 0.878650 -1.098277 -0.533893 4 6 0 0.395201 -2.311803 0.255286 5 1 0 -1.839622 -2.526260 0.270620 6 1 0 -0.924678 -0.932440 -1.888391 7 1 0 1.449120 -1.335303 -1.453917 8 1 0 0.976898 -3.035740 0.775921 9 6 0 -1.241179 0.458193 -0.291317 10 6 0 1.603707 -0.050904 0.276910 11 8 0 1.590381 0.140924 1.463635 12 8 0 -0.678901 1.484240 0.008857 13 8 0 2.391220 0.668012 -0.589234 14 8 0 -2.609946 0.329243 -0.261102 15 6 0 -3.361398 1.469763 0.242567 16 1 0 -4.398902 1.163278 0.073597 17 1 0 -3.140224 1.600986 1.306790 18 1 0 -3.098318 2.370479 -0.321873 19 6 0 3.096732 1.808299 -0.025308 20 1 0 3.856216 1.450915 0.675423 21 1 0 3.535871 2.278710 -0.910432 22 1 0 2.380612 2.469680 0.477182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526156 0.000000 3 C 2.110602 1.585268 0.000000 4 C 1.341478 2.111131 1.526163 0.000000 5 H 1.065005 2.336682 3.174174 2.245141 0.000000 6 H 2.227275 1.110678 2.261451 2.870553 2.835262 7 H 2.875824 2.259312 1.108180 2.232863 3.899773 8 H 2.241655 3.174697 2.340733 1.064668 2.906490 9 C 2.580443 1.506338 2.641045 3.263341 3.095297 10 C 3.237760 2.628950 1.509999 2.563712 4.240747 11 O 3.640217 3.344677 2.456073 2.984029 4.505782 12 O 3.572740 2.454787 3.064300 3.952766 4.183288 13 O 4.335376 3.403795 2.326092 3.684644 5.370544 14 O 2.965794 2.336020 3.779224 4.033942 3.005000 15 C 4.323545 3.702415 5.017542 5.330331 4.276071 16 H 4.768295 4.330212 5.773753 5.923902 4.494599 17 H 4.495748 4.070055 5.179332 5.377248 4.449649 18 H 4.974443 4.053324 5.281429 5.870396 5.090522 19 C 5.580869 4.655191 3.691440 4.934799 6.575984 20 H 5.964668 5.271839 4.102039 5.129638 6.958761 21 H 6.292645 5.219930 4.313542 5.682914 7.306062 22 H 5.631793 4.666603 4.001059 5.182053 6.543123 6 7 8 9 10 6 H 0.000000 7 H 2.446628 0.000000 8 H 3.890813 2.843706 0.000000 9 C 2.141186 3.435983 4.273925 0.000000 10 C 3.443597 2.160866 3.090494 2.945410 0.000000 11 O 4.325934 3.272814 3.307643 3.346378 1.202203 12 O 3.082255 3.823350 4.874452 1.207904 2.763841 13 O 3.904412 2.376657 4.193058 3.650630 1.373762 14 O 2.660835 4.546377 5.026329 1.375159 4.264837 15 C 4.031025 5.821301 6.277327 2.409073 5.192867 16 H 4.506846 6.540304 6.857422 3.255997 6.127551 17 H 4.640697 6.107813 6.223483 2.732451 5.127794 18 H 4.252994 5.974407 6.858553 2.665846 5.322656 19 C 5.210995 3.825935 5.347933 4.550937 2.403559 20 H 5.925409 4.253376 5.332040 5.282378 2.736434 21 H 5.582507 4.208443 6.134779 5.149543 3.251175 22 H 5.300500 4.367461 5.689403 4.213555 2.645191 11 12 13 14 15 11 O 0.000000 12 O 3.011730 0.000000 13 O 2.265709 3.232582 0.000000 14 O 4.544549 2.266237 5.023355 0.000000 15 C 5.270382 2.692697 5.867479 1.455729 0.000000 16 H 6.232890 3.734382 6.840350 2.001999 1.094942 17 H 4.953282 2.785026 5.921336 2.087297 1.094855 18 H 5.490250 2.597764 5.753686 2.099725 1.095032 19 C 2.695587 3.789669 1.454653 5.899948 6.472543 20 H 2.733380 4.583962 2.087704 6.629214 7.230606 21 H 3.740489 4.386409 2.001935 6.480210 7.039611 22 H 2.649653 3.248237 2.093648 5.480165 5.833143 16 17 18 19 20 16 H 0.000000 17 H 1.815661 0.000000 18 H 1.818034 1.801782 0.000000 19 C 7.523986 6.380994 6.227571 0.000000 20 H 8.282023 7.026472 7.085601 1.093418 0.000000 21 H 8.072987 7.067222 6.660877 1.094337 1.817360 22 H 6.916023 5.650001 5.537780 1.096699 1.804048 21 22 21 H 0.000000 22 H 1.815644 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 -0.998190 2.147474 -0.142948 2 6 0 -0.742986 0.932864 0.745164 3 6 0 0.793600 1.236333 0.500444 4 6 0 0.302108 2.406110 -0.347630 5 1 0 -1.936164 2.556249 -0.438487 6 1 0 -1.045984 1.068684 1.805046 7 1 0 1.328353 1.522794 1.427828 8 1 0 0.879816 3.126872 -0.877039 9 6 0 -1.274337 -0.387565 0.252026 10 6 0 1.571962 0.181192 -0.248507 11 8 0 1.600975 -0.053983 -1.427126 12 8 0 -0.675155 -1.407454 0.007402 13 8 0 2.351349 -0.483059 0.667216 14 8 0 -2.644501 -0.298764 0.175668 15 6 0 -3.348432 -1.477753 -0.307667 16 1 0 -4.398689 -1.194943 -0.181665 17 1 0 -3.090604 -1.641265 -1.359093 18 1 0 -3.078634 -2.349496 0.297617 19 6 0 3.105004 -1.622590 0.167727 20 1 0 3.875980 -1.269489 -0.522548 21 1 0 3.528941 -2.047814 1.082623 22 1 0 2.423259 -2.321904 -0.331204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4207602 0.7026075 0.5340416 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 427.7017690129 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009164 0.003865 0.001478 Ang= -1.15 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) = -0.206282125687 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001395124 -0.000028232 0.000731658 2 6 0.002281150 0.001229598 0.000200864 3 6 -0.002462441 0.002492350 0.000151901 4 6 0.000726599 -0.001255732 -0.000226701 5 1 0.000052511 -0.000226851 -0.000096836 6 1 -0.000071309 -0.000435857 -0.000218902 7 1 0.000279834 -0.000369814 -0.000819846 8 1 -0.000027411 0.000134862 0.000342145 9 6 0.002368847 0.001301988 -0.001205440 10 6 -0.001428010 -0.003797152 -0.002093278 11 8 0.001200515 0.000622136 0.004785690 12 8 -0.003125759 -0.001520780 -0.000549507 13 8 0.001530678 0.001996266 -0.001544588 14 8 -0.000999718 0.000586454 0.001122781 15 6 0.000734074 -0.000350649 -0.000241161 16 1 0.000122941 -0.000007077 -0.000111414 17 1 -0.000038333 0.000006021 -0.000048134 18 1 -0.000015967 -0.000283746 -0.000027250 19 6 0.000063244 -0.000048257 -0.000086926 20 1 0.000078599 0.000019381 0.000078151 21 1 0.000039913 -0.000008550 0.000027187 22 1 0.000085164 -0.000056359 -0.000170395 ------------------------------------------------------------------- Cartesian Forces: Max 0.004785690 RMS 0.001255034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004810039 RMS 0.000922696 Search for a local minimum. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.89D-04 DEPred=-2.21D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 2.4000D+00 8.9511D-01 Trust test= 1.31D+00 RLast= 2.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00152 0.00468 0.00600 0.01071 0.01118 Eigenvalues --- 0.01154 0.01360 0.01465 0.01833 0.03283 Eigenvalues --- 0.03488 0.03758 0.04156 0.04554 0.06769 Eigenvalues --- 0.06999 0.08018 0.08840 0.10288 0.10350 Eigenvalues --- 0.10964 0.10971 0.15702 0.15987 0.15993 Eigenvalues --- 0.16000 0.16006 0.16009 0.16022 0.16079 Eigenvalues --- 0.16661 0.19708 0.20356 0.24704 0.25143 Eigenvalues --- 0.25359 0.25652 0.25945 0.26780 0.30195 Eigenvalues --- 0.31094 0.32110 0.32564 0.32707 0.34030 Eigenvalues --- 0.34084 0.34149 0.34293 0.34488 0.34527 Eigenvalues --- 0.38067 0.38100 0.38890 0.39690 0.44164 Eigenvalues --- 0.46420 0.50604 0.54439 0.86610 1.23101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.10670709D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.67169 -0.67169 Iteration 1 RMS(Cart)= 0.06612283 RMS(Int)= 0.00235458 Iteration 2 RMS(Cart)= 0.00361241 RMS(Int)= 0.00003490 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00003456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88402 0.00085 -0.00226 0.00225 -0.00007 2.88394 R2 2.53503 0.00008 -0.00049 0.00088 0.00036 2.53539 R3 2.01257 0.00003 0.00026 0.00006 0.00032 2.01288 R4 2.99572 0.00013 0.00392 -0.00730 -0.00335 2.99237 R5 2.09888 0.00027 -0.00168 0.00055 -0.00113 2.09774 R6 2.84657 -0.00023 0.00195 -0.00251 -0.00056 2.84600 R7 2.88403 0.00067 -0.00293 0.00238 -0.00049 2.88354 R8 2.09416 0.00090 -0.00011 0.00280 0.00270 2.09685 R9 2.85349 0.00041 -0.00053 -0.00013 -0.00066 2.85282 R10 2.01193 0.00006 0.00063 0.00022 0.00084 2.01277 R11 2.28261 -0.00288 0.00149 -0.00169 -0.00020 2.28241 R12 2.59867 0.00022 -0.00060 0.00136 0.00076 2.59944 R13 2.27183 0.00481 -0.00128 0.00278 0.00151 2.27334 R14 2.59603 0.00310 -0.00305 0.00354 0.00049 2.59653 R15 2.74890 0.00000 0.00079 0.00097 0.00176 2.75066 R16 2.75093 -0.00106 0.00127 -0.00194 -0.00066 2.75027 R17 2.06914 -0.00010 0.00022 -0.00023 -0.00001 2.06913 R18 2.06898 -0.00005 -0.00046 -0.00015 -0.00061 2.06837 R19 2.06931 -0.00022 0.00052 -0.00054 -0.00002 2.06929 R20 2.06626 0.00010 -0.00050 0.00020 -0.00031 2.06595 R21 2.06800 -0.00001 -0.00004 0.00014 0.00011 2.06810 R22 2.07246 -0.00017 0.00030 -0.00017 0.00013 2.07259 A1 1.65103 0.00002 0.00083 -0.00191 -0.00113 1.64989 A2 2.23221 0.00013 -0.00034 0.00151 0.00118 2.23339 A3 2.39993 -0.00014 -0.00050 0.00046 -0.00002 2.39990 A4 1.49061 -0.00007 -0.00100 0.00186 0.00090 1.49151 A5 1.99585 0.00009 0.00782 -0.00038 0.00742 2.00327 A6 2.03548 -0.00048 -0.00979 -0.00466 -0.01441 2.02107 A7 1.96961 -0.00032 0.00053 0.00000 0.00051 1.97012 A8 2.04787 0.00174 0.00561 -0.00007 0.00551 2.05338 A9 1.90008 -0.00072 -0.00221 0.00274 0.00051 1.90060 A10 1.49107 0.00010 -0.00062 0.00109 0.00036 1.49143 A11 1.96929 -0.00087 -0.00486 -0.00364 -0.00852 1.96077 A12 2.02912 0.00221 0.00564 0.00362 0.00915 2.03827 A13 2.00678 0.00008 -0.00563 -0.00385 -0.00949 1.99729 A14 2.01084 -0.00090 0.01005 0.00323 0.01319 2.02403 A15 1.92513 -0.00043 -0.00370 -0.00032 -0.00392 1.92121 A16 1.65047 -0.00004 0.00090 -0.00110 -0.00016 1.65031 A17 2.39257 -0.00004 -0.00096 0.00034 -0.00067 2.39189 A18 2.24013 0.00007 0.00005 0.00082 0.00082 2.24095 A19 2.25423 0.00256 0.00362 0.00252 0.00614 2.26037 A20 1.88918 -0.00061 -0.00292 -0.00160 -0.00452 1.88466 A21 2.13830 -0.00194 -0.00092 -0.00051 -0.00144 2.13686 A22 2.25932 0.00091 -0.00188 -0.00136 -0.00327 2.25605 A23 1.87518 -0.00030 -0.00230 0.00311 0.00078 1.87595 A24 2.14745 -0.00063 0.00384 -0.00169 0.00212 2.14957 A25 2.03067 0.00065 -0.00053 0.00226 0.00173 2.03240 A26 2.03525 -0.00077 0.00222 -0.00215 0.00008 2.03533 A27 1.78895 -0.00014 0.00035 -0.00094 -0.00059 1.78836 A28 1.90280 0.00016 -0.00106 0.00070 -0.00037 1.90243 A29 1.91993 -0.00026 0.00010 -0.00122 -0.00112 1.91881 A30 1.95516 0.00010 -0.00043 0.00074 0.00031 1.95546 A31 1.95880 0.00000 -0.00022 -0.00007 -0.00029 1.95851 A32 1.93255 0.00012 0.00115 0.00065 0.00180 1.93435 A33 1.90616 0.00010 0.00030 0.00103 0.00133 1.90749 A34 1.79059 0.00001 -0.00008 0.00039 0.00030 1.79089 A35 1.91098 -0.00004 -0.00179 -0.00014 -0.00193 1.90905 A36 1.96072 -0.00005 0.00077 -0.00048 0.00029 1.96100 A37 1.93589 0.00002 0.00159 0.00010 0.00169 1.93758 A38 1.95345 -0.00005 -0.00099 -0.00082 -0.00181 1.95164 D1 -0.00226 -0.00022 0.00740 -0.01198 -0.00458 -0.00685 D2 1.97053 -0.00060 0.00834 -0.01117 -0.00281 1.96773 D3 -2.06804 -0.00206 0.00335 -0.01204 -0.00873 -2.07677 D4 3.13315 0.00054 0.00536 -0.00333 0.00202 3.13517 D5 -1.17724 0.00016 0.00630 -0.00252 0.00380 -1.17344 D6 1.06737 -0.00130 0.00131 -0.00340 -0.00213 1.06525 D7 0.00235 0.00023 -0.00765 0.01244 0.00476 0.00710 D8 -3.13494 0.00075 -0.00364 -0.00367 -0.00733 3.14092 D9 -3.13203 -0.00066 -0.00527 0.00233 -0.00296 -3.13499 D10 0.01387 -0.00014 -0.00126 -0.01378 -0.01505 -0.00117 D11 0.00199 0.00019 -0.00649 0.01053 0.00403 0.00602 D12 2.01288 0.00023 -0.01347 0.00640 -0.00704 2.00584 D13 -2.02118 0.00083 -0.01827 0.00580 -0.01249 -2.03367 D14 -1.99683 0.00017 -0.01465 0.01015 -0.00450 -2.00133 D15 0.01406 0.00020 -0.02162 0.00602 -0.01557 -0.00151 D16 2.26319 0.00080 -0.02643 0.00541 -0.02102 2.24217 D17 2.05592 -0.00008 -0.01714 0.00622 -0.01094 2.04498 D18 -2.21637 -0.00005 -0.02412 0.00209 -0.02202 -2.23839 D19 0.03276 0.00055 -0.02892 0.00148 -0.02747 0.00529 D20 2.10694 0.00085 -0.00935 -0.01013 -0.01954 2.08740 D21 -1.09274 0.00093 -0.01398 -0.00192 -0.01596 -1.10870 D22 0.37722 0.00021 -0.00555 -0.00964 -0.01516 0.36206 D23 -2.82246 0.00029 -0.01018 -0.00143 -0.01159 -2.83404 D24 -1.88625 -0.00015 -0.00908 -0.01219 -0.02124 -1.90748 D25 1.19726 -0.00007 -0.01371 -0.00398 -0.01766 1.17960 D26 -0.00226 -0.00022 0.00740 -0.01198 -0.00459 -0.00685 D27 3.13559 -0.00067 0.00392 0.00201 0.00592 3.14151 D28 -1.97610 0.00069 0.01375 -0.00803 0.00568 -1.97041 D29 1.16176 0.00024 0.01027 0.00596 0.01619 1.17794 D30 2.03863 0.00215 0.01480 -0.00692 0.00792 2.04655 D31 -1.10670 0.00170 0.01132 0.00707 0.01842 -1.08828 D32 1.36156 0.00075 0.08329 0.05878 0.14215 1.50371 D33 -1.83309 0.00016 0.07487 0.05988 0.13484 -1.69825 D34 -0.34377 -0.00006 0.07553 0.05365 0.12908 -0.21469 D35 2.74476 -0.00065 0.06710 0.05475 0.12178 2.86653 D36 -2.65130 0.00108 0.07789 0.05652 0.13440 -2.51690 D37 0.43723 0.00049 0.06946 0.05762 0.12709 0.56433 D38 3.12336 0.00018 -0.00236 0.00853 0.00617 3.12954 D39 -0.07164 0.00044 -0.00645 0.01621 0.00976 -0.06188 D40 3.05553 0.00039 -0.00879 0.00348 -0.00528 3.05025 D41 -0.13494 -0.00009 -0.01671 0.00449 -0.01224 -0.14718 D42 1.17915 -0.00007 -0.00897 -0.01232 -0.02129 1.15787 D43 -3.02077 -0.00008 -0.00800 -0.01220 -0.02020 -3.04097 D44 -0.94370 -0.00015 -0.01000 -0.01300 -0.02299 -0.96670 D45 3.04792 -0.00012 0.00163 -0.00143 0.00020 3.04812 D46 -1.16076 -0.00001 0.00085 -0.00076 0.00009 -1.16067 D47 0.96146 0.00007 0.00165 -0.00028 0.00137 0.96284 Item Value Threshold Converged? Maximum Force 0.004810 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.291265 0.001800 NO RMS Displacement 0.066145 0.001200 NO Predicted change in Energy=-1.607024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918745 -2.076714 0.024644 2 6 0 -0.637273 -0.828557 -0.807169 3 6 0 0.889160 -1.130075 -0.512978 4 6 0 0.375056 -2.337117 0.266203 5 1 0 -1.864219 -2.503759 0.266103 6 1 0 -0.895409 -0.918491 -1.883064 7 1 0 1.453912 -1.384609 -1.433574 8 1 0 0.937016 -3.072437 0.793435 9 6 0 -1.211029 0.457707 -0.273796 10 6 0 1.644107 -0.097981 0.289439 11 8 0 1.735590 0.020713 1.483068 12 8 0 -0.645125 1.470157 0.063065 13 8 0 2.320703 0.702026 -0.599463 14 8 0 -2.582050 0.346218 -0.280606 15 6 0 -3.331715 1.490014 0.217247 16 1 0 -4.368055 1.198389 0.017643 17 1 0 -3.136463 1.605357 1.288029 18 1 0 -3.042869 2.392996 -0.330712 19 6 0 3.025379 1.844655 -0.036828 20 1 0 3.845873 1.489056 0.592098 21 1 0 3.381740 2.368620 -0.929108 22 1 0 2.322873 2.456551 0.541937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526117 0.000000 3 C 2.110375 1.583496 0.000000 4 C 1.341671 2.110139 1.525901 0.000000 5 H 1.065172 2.337437 3.174125 2.245466 0.000000 6 H 2.231899 1.110077 2.259776 2.871572 2.840878 7 H 2.869653 2.252694 1.109608 2.227205 3.892479 8 H 2.241953 3.174163 2.341318 1.065114 2.906611 9 C 2.568615 1.506041 2.643682 3.258574 3.080330 10 C 3.248647 2.634574 1.509648 2.573861 4.254017 11 O 3.683978 3.405425 2.454579 2.981807 4.562081 12 O 3.557616 2.457937 3.073608 3.946817 4.161661 13 O 4.313343 3.336982 2.326670 3.710972 5.342269 14 O 2.954718 2.332279 3.779251 4.030355 2.989405 15 C 4.310576 3.699354 5.021343 5.328178 4.255133 16 H 4.756479 4.325224 5.774220 5.921038 4.476252 17 H 4.480185 4.069367 5.189591 5.377545 4.421287 18 H 4.961500 4.048742 5.282623 5.866215 5.071846 19 C 5.562106 4.599403 3.693125 4.960167 6.550469 20 H 5.978152 5.237163 4.101609 5.176136 6.975242 21 H 6.258179 5.137049 4.315900 5.710769 7.258698 22 H 5.596978 4.623254 4.004031 5.181628 6.497115 6 7 8 9 10 6 H 0.000000 7 H 2.436928 0.000000 8 H 3.893701 2.841744 0.000000 9 C 2.140859 3.441094 4.267903 0.000000 10 C 3.441241 2.158786 3.098609 2.962739 0.000000 11 O 4.374368 3.249780 3.268163 3.458337 1.203000 12 O 3.091229 3.846502 4.865364 1.207799 2.784041 13 O 3.823229 2.408550 4.254565 3.555121 1.374023 14 O 2.648040 4.540274 5.022409 1.375564 4.287501 15 C 4.018431 5.821589 6.274553 2.409168 5.223576 16 H 4.489225 6.532474 6.854603 3.255819 6.156341 17 H 4.631194 6.117072 6.222508 2.731976 5.172271 18 H 4.241147 5.975588 6.853769 2.665374 5.343902 19 C 5.139663 3.853382 5.406329 4.463959 2.405867 20 H 5.865361 4.252384 5.413798 5.233136 2.730946 21 H 5.478059 4.249439 6.208778 5.017425 3.253973 22 H 5.256317 4.405933 5.705572 4.141166 2.655204 11 12 13 14 15 11 O 0.000000 12 O 3.128114 0.000000 13 O 2.267924 3.134502 0.000000 14 O 4.675309 2.265619 4.925978 0.000000 15 C 5.425747 2.691084 5.765221 1.455378 0.000000 16 H 6.386617 3.733113 6.735479 2.001240 1.094937 17 H 5.126991 2.779493 5.844595 2.086485 1.094532 18 H 5.634820 2.599205 5.630232 2.098610 1.095020 19 C 2.701926 3.690911 1.455585 5.809303 6.372046 20 H 2.720874 4.522090 2.089348 6.586797 7.187371 21 H 3.747142 4.243499 2.002997 6.330676 6.867064 22 H 2.676553 3.164064 2.093120 5.402625 5.745780 16 17 18 19 20 16 H 0.000000 17 H 1.815578 0.000000 18 H 1.817843 1.802625 0.000000 19 C 7.421826 6.307203 6.100056 0.000000 20 H 8.239121 7.017897 7.008813 1.093256 0.000000 21 H 7.894625 6.927138 6.452463 1.094393 1.817448 22 H 6.828351 5.575440 5.436611 1.096767 1.805019 21 22 21 H 0.000000 22 H 1.814636 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004007 2.144093 -0.116063 2 6 0 -0.732684 0.918625 0.752065 3 6 0 0.798370 1.243517 0.511697 4 6 0 0.293312 2.424463 -0.312110 5 1 0 -1.946906 2.547876 -0.403277 6 1 0 -1.034828 1.025247 1.814898 7 1 0 1.321437 1.527406 1.448199 8 1 0 0.862029 3.159697 -0.832170 9 6 0 -1.261023 -0.388957 0.223627 10 6 0 1.603423 0.210194 -0.238749 11 8 0 1.744265 0.069236 -1.425131 12 8 0 -0.663626 -1.396897 -0.069545 13 8 0 2.258957 -0.558531 0.692528 14 8 0 -2.633064 -0.303802 0.174353 15 6 0 -3.341181 -1.471646 -0.328476 16 1 0 -4.389819 -1.196087 -0.175793 17 1 0 -3.101595 -1.604776 -1.388134 18 1 0 -3.057628 -2.357657 0.249149 19 6 0 3.006335 -1.698479 0.181968 20 1 0 3.844378 -1.339886 -0.421608 21 1 0 3.336709 -2.197373 1.098294 22 1 0 2.338712 -2.335351 -0.410967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3973901 0.7116043 0.5363366 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 427.7916936870 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.011303 0.005742 0.002963 Ang= -1.49 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) = -0.206453526781 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000923214 -0.001270600 -0.000248019 2 6 0.001450287 0.001831898 0.001358432 3 6 -0.001663874 0.001916594 -0.001541509 4 6 0.000580889 -0.000478269 0.001416674 5 1 0.000138736 -0.000104741 -0.000092178 6 1 -0.000224382 -0.000713344 -0.000324556 7 1 0.000557148 -0.000000892 -0.000531701 8 1 -0.000019601 0.000181088 0.000071277 9 6 0.002595711 0.001918685 -0.001370485 10 6 -0.001287239 -0.003767948 -0.001516397 11 8 0.001052257 0.000780276 0.003332212 12 8 -0.002977103 -0.001694525 -0.000110384 13 8 0.001489620 0.001931794 -0.000934112 14 8 -0.001077750 0.000672453 0.000932220 15 6 0.000658319 -0.000447379 -0.000321061 16 1 0.000041313 0.000046504 -0.000069828 17 1 -0.000061050 0.000148490 0.000062239 18 1 -0.000056766 -0.000190102 0.000071285 19 6 -0.000386987 -0.000412840 -0.000078706 20 1 0.000058480 -0.000027124 0.000107850 21 1 -0.000015699 -0.000171764 -0.000023138 22 1 0.000070907 -0.000148255 -0.000190116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767948 RMS 0.001155602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003463262 RMS 0.000748866 Search for a local minimum. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -1.71D-04 DEPred=-1.61D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 2.4000D+00 1.0035D+00 Trust test= 1.07D+00 RLast= 3.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00140 0.00463 0.00846 0.01071 0.01104 Eigenvalues --- 0.01162 0.01370 0.01467 0.01843 0.03305 Eigenvalues --- 0.03489 0.03739 0.04210 0.04606 0.06885 Eigenvalues --- 0.06966 0.07989 0.09004 0.10286 0.10348 Eigenvalues --- 0.10964 0.10973 0.15335 0.15983 0.15991 Eigenvalues --- 0.16000 0.16003 0.16008 0.16022 0.16098 Eigenvalues --- 0.16291 0.19512 0.20355 0.24497 0.25097 Eigenvalues --- 0.25172 0.25381 0.25790 0.26793 0.30194 Eigenvalues --- 0.30732 0.32077 0.32367 0.32729 0.34029 Eigenvalues --- 0.34082 0.34150 0.34268 0.34496 0.34527 Eigenvalues --- 0.38066 0.38097 0.38756 0.39816 0.44134 Eigenvalues --- 0.45386 0.48662 0.51511 0.86680 1.06510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-9.46242351D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73681 0.85455 -0.59136 Iteration 1 RMS(Cart)= 0.04043171 RMS(Int)= 0.00071916 Iteration 2 RMS(Cart)= 0.00108010 RMS(Int)= 0.00004455 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00004455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88394 0.00119 -0.00197 0.00431 0.00226 2.88620 R2 2.53539 0.00003 -0.00052 0.00019 -0.00035 2.53504 R3 2.01288 -0.00010 0.00014 -0.00026 -0.00011 2.01277 R4 2.99237 0.00044 0.00434 -0.00245 0.00191 2.99428 R5 2.09774 0.00042 -0.00118 0.00188 0.00070 2.09844 R6 2.84600 0.00044 0.00186 0.00000 0.00187 2.84787 R7 2.88354 0.00071 -0.00245 0.00304 0.00066 2.88420 R8 2.09685 0.00072 -0.00080 0.00419 0.00339 2.10024 R9 2.85282 -0.00038 -0.00029 -0.00019 -0.00048 2.85234 R10 2.01277 -0.00010 0.00033 -0.00011 0.00022 2.01299 R11 2.28241 -0.00285 0.00136 -0.00378 -0.00242 2.27999 R12 2.59944 0.00047 -0.00073 0.00258 0.00185 2.60129 R13 2.27334 0.00346 -0.00152 0.00136 -0.00016 2.27318 R14 2.59653 0.00200 -0.00281 0.00423 0.00142 2.59794 R15 2.75066 -0.00080 0.00023 -0.00041 -0.00018 2.75048 R16 2.75027 -0.00074 0.00130 -0.00263 -0.00133 2.74894 R17 2.06913 -0.00004 0.00020 -0.00008 0.00012 2.06925 R18 2.06837 0.00007 -0.00025 -0.00013 -0.00038 2.06799 R19 2.06929 -0.00021 0.00046 -0.00057 -0.00011 2.06918 R20 2.06595 0.00011 -0.00036 0.00031 -0.00005 2.06590 R21 2.06810 -0.00007 -0.00006 0.00016 0.00010 2.06820 R22 2.07259 -0.00023 0.00023 -0.00048 -0.00025 2.07234 A1 1.64989 0.00008 0.00103 -0.00052 0.00036 1.65025 A2 2.23339 0.00005 -0.00061 0.00108 0.00054 2.23393 A3 2.39990 -0.00013 -0.00043 -0.00056 -0.00092 2.39898 A4 1.49151 -0.00023 -0.00112 0.00017 -0.00093 1.49058 A5 2.00327 -0.00015 0.00494 -0.00408 0.00081 2.00409 A6 2.02107 -0.00015 -0.00482 -0.00422 -0.00897 2.01210 A7 1.97012 -0.00045 0.00034 -0.00176 -0.00144 1.96868 A8 2.05338 0.00155 0.00349 0.00947 0.01296 2.06634 A9 1.90060 -0.00046 -0.00208 0.00027 -0.00188 1.89871 A10 1.49143 0.00014 -0.00064 0.00101 0.00018 1.49161 A11 1.96077 -0.00023 -0.00203 -0.00289 -0.00493 1.95584 A12 2.03827 0.00144 0.00256 0.01332 0.01578 2.05405 A13 1.99729 0.00030 -0.00246 -0.00355 -0.00602 1.99127 A14 2.02403 -0.00100 0.00538 -0.00330 0.00196 2.02599 A15 1.92121 -0.00046 -0.00223 -0.00333 -0.00548 1.91573 A16 1.65031 0.00001 0.00084 -0.00052 0.00030 1.65061 A17 2.39189 0.00005 -0.00067 0.00029 -0.00037 2.39153 A18 2.24095 -0.00006 -0.00017 0.00025 0.00009 2.24105 A19 2.26037 0.00224 0.00157 0.01154 0.01311 2.27348 A20 1.88466 -0.00018 -0.00138 -0.00430 -0.00568 1.87898 A21 2.13686 -0.00204 -0.00043 -0.00670 -0.00714 2.12972 A22 2.25605 0.00101 -0.00080 0.00451 0.00366 2.25971 A23 1.87595 -0.00015 -0.00223 0.00079 -0.00149 1.87447 A24 2.14957 -0.00088 0.00282 -0.00561 -0.00283 2.14674 A25 2.03240 -0.00011 -0.00092 0.00111 0.00019 2.03258 A26 2.03533 -0.00056 0.00194 -0.00260 -0.00066 2.03467 A27 1.78836 -0.00003 0.00046 -0.00042 0.00004 1.78841 A28 1.90243 0.00029 -0.00084 0.00144 0.00060 1.90303 A29 1.91881 -0.00011 0.00038 -0.00082 -0.00044 1.91837 A30 1.95546 0.00000 -0.00046 0.00038 -0.00008 1.95539 A31 1.95851 -0.00007 -0.00012 -0.00091 -0.00103 1.95748 A32 1.93435 -0.00006 0.00054 0.00032 0.00086 1.93521 A33 1.90749 0.00008 -0.00009 0.00127 0.00119 1.90867 A34 1.79089 -0.00022 -0.00015 -0.00005 -0.00021 1.79069 A35 1.90905 -0.00010 -0.00107 -0.00002 -0.00109 1.90796 A36 1.96100 0.00006 0.00060 -0.00061 -0.00001 1.96099 A37 1.93758 0.00006 0.00096 0.00017 0.00113 1.93871 A38 1.95164 0.00010 -0.00040 -0.00070 -0.00110 1.95054 D1 -0.00685 0.00036 0.00772 0.01045 0.01817 0.01132 D2 1.96773 -0.00026 0.00808 0.00813 0.01623 1.98395 D3 -2.07677 -0.00124 0.00525 0.00044 0.00565 -2.07113 D4 3.13517 0.00060 0.00419 0.00820 0.01239 -3.13562 D5 -1.17344 -0.00002 0.00454 0.00589 0.01045 -1.16299 D6 1.06525 -0.00100 0.00172 -0.00180 -0.00013 1.06511 D7 0.00710 -0.00037 -0.00799 -0.01085 -0.01886 -0.01175 D8 3.14092 0.00038 -0.00128 -0.00801 -0.00929 3.13163 D9 -3.13499 -0.00065 -0.00386 -0.00824 -0.01212 3.13608 D10 -0.00117 0.00010 0.00285 -0.00539 -0.00256 -0.00373 D11 0.00602 -0.00032 -0.00678 -0.00919 -0.01597 -0.00995 D12 2.00584 0.00004 -0.01001 -0.01291 -0.02291 1.98293 D13 -2.03367 0.00050 -0.01280 -0.00820 -0.02103 -2.05470 D14 -2.00133 0.00000 -0.01171 -0.00462 -0.01631 -2.01763 D15 -0.00151 0.00036 -0.01494 -0.00834 -0.02324 -0.02475 D16 2.24217 0.00081 -0.01773 -0.00364 -0.02137 2.22080 D17 2.04498 -0.00034 -0.01221 -0.01225 -0.02448 2.02050 D18 -2.23839 0.00002 -0.01544 -0.01598 -0.03141 -2.26980 D19 0.00529 0.00047 -0.01823 -0.01127 -0.02954 -0.02425 D20 2.08740 0.00038 -0.00309 -0.03602 -0.03924 2.04817 D21 -1.10870 0.00071 -0.00811 -0.02484 -0.03306 -1.14176 D22 0.36206 -0.00012 -0.00089 -0.03909 -0.03991 0.32215 D23 -2.83404 0.00021 -0.00592 -0.02790 -0.03373 -2.86778 D24 -1.90748 -0.00041 -0.00240 -0.04523 -0.04760 -1.95508 D25 1.17960 -0.00007 -0.00743 -0.03405 -0.04142 1.13818 D26 -0.00685 0.00036 0.00772 0.01045 0.01818 0.01133 D27 3.14151 -0.00029 0.00189 0.00797 0.00986 -3.13182 D28 -1.97041 0.00051 0.01061 0.01353 0.02412 -1.94629 D29 1.17794 -0.00014 0.00478 0.01106 0.01580 1.19375 D30 2.04655 0.00189 0.01094 0.02540 0.03638 2.08293 D31 -1.08828 0.00124 0.00512 0.02292 0.02806 -1.06022 D32 1.50371 0.00014 0.03592 0.02042 0.05640 1.56011 D33 -1.69825 -0.00028 0.03042 0.01447 0.04497 -1.65328 D34 -0.21469 -0.00028 0.03252 0.01351 0.04595 -0.16874 D35 2.86653 -0.00070 0.02702 0.00756 0.03452 2.90105 D36 -2.51690 0.00067 0.03320 0.02498 0.05817 -2.45873 D37 0.56433 0.00025 0.02770 0.01903 0.04674 0.61106 D38 3.12954 0.00000 -0.00370 0.00953 0.00585 3.13539 D39 -0.06188 0.00046 -0.00825 0.02044 0.01217 -0.04970 D40 3.05025 0.00021 -0.00635 0.00788 0.00155 3.05179 D41 -0.14718 -0.00010 -0.01149 0.00280 -0.00870 -0.15588 D42 1.15787 -0.00010 -0.00229 -0.01728 -0.01957 1.13829 D43 -3.04097 -0.00012 -0.00172 -0.01743 -0.01916 -3.06013 D44 -0.96670 -0.00016 -0.00275 -0.01828 -0.02103 -0.98773 D45 3.04812 -0.00011 0.00138 -0.00190 -0.00052 3.04760 D46 -1.16067 0.00000 0.00072 -0.00104 -0.00032 -1.16099 D47 0.96284 0.00004 0.00109 -0.00024 0.00085 0.96369 Item Value Threshold Converged? Maximum Force 0.003463 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.183671 0.001800 NO RMS Displacement 0.040108 0.001200 NO Predicted change in Energy=-1.391496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921782 -2.069512 0.022737 2 6 0 -0.634394 -0.809772 -0.791599 3 6 0 0.891214 -1.123659 -0.500646 4 6 0 0.369327 -2.326101 0.281156 5 1 0 -1.868393 -2.501909 0.249502 6 1 0 -0.890721 -0.882878 -1.869581 7 1 0 1.446353 -1.390295 -1.425813 8 1 0 0.926306 -3.060930 0.814556 9 6 0 -1.222447 0.462601 -0.238071 10 6 0 1.677615 -0.107642 0.291532 11 8 0 1.829319 -0.016744 1.481375 12 8 0 -0.679572 1.463752 0.160260 13 8 0 2.315781 0.711565 -0.609380 14 8 0 -2.593006 0.351713 -0.302427 15 6 0 -3.361518 1.482064 0.195343 16 1 0 -4.389153 1.197082 -0.053214 17 1 0 -3.209441 1.569099 1.275556 18 1 0 -3.051637 2.398545 -0.317472 19 6 0 3.044290 1.842772 -0.054309 20 1 0 3.879651 1.475624 0.547788 21 1 0 3.379067 2.374145 -0.950625 22 1 0 2.361597 2.453200 0.548945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527311 0.000000 3 C 2.110810 1.584506 0.000000 4 C 1.341485 2.111283 1.526252 0.000000 5 H 1.065112 2.338797 3.174543 2.244840 0.000000 6 H 2.233816 1.110447 2.259923 2.880327 2.840355 7 H 2.857918 2.251387 1.111399 2.224738 3.876843 8 H 2.241722 3.175411 2.341795 1.065230 2.905536 9 C 2.563204 1.507028 2.655698 3.252723 3.072994 10 C 3.267728 2.647933 1.509392 2.575517 4.278838 11 O 3.729616 3.444588 2.456361 2.984164 4.622405 12 O 3.544225 2.465155 3.098203 3.934183 4.140982 13 O 4.314600 3.324335 2.325783 3.716067 5.345223 14 O 2.959908 2.329055 3.788905 4.035676 2.995471 15 C 4.312284 3.696453 5.035863 5.331856 4.254925 16 H 4.764354 4.320983 5.785180 5.930242 4.486469 17 H 4.476877 4.069769 5.217395 5.382286 4.407301 18 H 4.961407 4.044893 5.290137 5.863756 5.073063 19 C 5.571501 4.594812 3.692515 4.964622 6.565288 20 H 5.991445 5.233889 4.097102 5.181368 6.996410 21 H 6.260257 5.125474 4.315846 5.715604 7.263060 22 H 5.613590 4.628175 4.007192 5.184840 6.521932 6 7 8 9 10 6 H 0.000000 7 H 2.432349 0.000000 8 H 3.905136 2.842661 0.000000 9 C 2.140603 3.459256 4.259159 0.000000 10 C 3.444961 2.155911 3.091913 3.002669 0.000000 11 O 4.402012 3.238062 3.244557 3.535469 1.202914 12 O 3.109905 3.896251 4.845586 1.206517 2.835991 13 O 3.796316 2.416668 4.264968 3.566359 1.374772 14 O 2.622587 4.540156 5.027857 1.376543 4.336128 15 C 3.995209 5.830456 6.277551 2.408894 5.284816 16 H 4.456955 6.529295 6.865698 3.256019 6.215049 17 H 4.613083 6.142624 6.225279 2.731949 5.259571 18 H 4.224492 5.984617 6.849189 2.664605 5.386807 19 C 5.119443 3.858386 5.411753 4.488172 2.406558 20 H 5.844883 4.246119 5.419753 5.260722 2.724217 21 H 5.448282 4.258191 6.218676 5.033455 3.255328 22 H 5.249406 4.416989 5.704054 4.174596 2.663082 11 12 13 14 15 11 O 0.000000 12 O 3.198711 0.000000 13 O 2.266790 3.182809 0.000000 14 O 4.782747 2.260960 4.931521 0.000000 15 C 5.553835 2.682237 5.785582 1.454674 0.000000 16 H 6.519028 3.725275 6.745457 2.000725 1.095002 17 H 5.286431 2.766807 5.900544 2.086157 1.094332 18 H 5.735259 2.593984 5.633852 2.097639 1.094962 19 C 2.700423 3.749246 1.455492 5.836431 6.420810 20 H 2.702334 4.575679 2.090098 6.624298 7.249743 21 H 3.746024 4.305280 2.002797 6.338458 6.895255 22 H 2.693208 3.221614 2.092153 5.448778 5.815684 16 17 18 19 20 16 H 0.000000 17 H 1.815419 0.000000 18 H 1.817221 1.802948 0.000000 19 C 7.461433 6.399421 6.126864 0.000000 20 H 8.295294 7.126963 7.045794 1.093228 0.000000 21 H 7.907975 7.000887 6.461845 1.094447 1.817461 22 H 6.892972 5.687360 5.482406 1.096634 1.805586 21 22 21 H 0.000000 22 H 1.813892 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 -0.998950 2.142358 -0.099326 2 6 0 -0.729167 0.899773 0.746771 3 6 0 0.802966 1.229603 0.513450 4 6 0 0.298300 2.412247 -0.308809 5 1 0 -1.940902 2.558229 -0.371797 6 1 0 -1.030607 0.986588 1.811989 7 1 0 1.316042 1.518452 1.456068 8 1 0 0.867278 3.145947 -0.830981 9 6 0 -1.277492 -0.389111 0.190667 10 6 0 1.634348 0.211818 -0.228967 11 8 0 1.836100 0.104015 -1.409932 12 8 0 -0.705827 -1.389048 -0.168513 13 8 0 2.245346 -0.584201 0.710732 14 8 0 -2.650852 -0.295774 0.196960 15 6 0 -3.383592 -1.444220 -0.313177 16 1 0 -4.424178 -1.169248 -0.111680 17 1 0 -3.186034 -1.546408 -1.384667 18 1 0 -3.083332 -2.348126 0.226953 19 6 0 3.010603 -1.714152 0.204718 20 1 0 3.865265 -1.345379 -0.368610 21 1 0 3.314980 -2.226580 1.122643 22 1 0 2.361256 -2.343310 -0.415859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4060467 0.6988251 0.5300826 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 426.9299031004 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004358 0.002482 0.002747 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206554112133 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000753350 -0.000275655 0.000427238 2 6 0.001695022 0.001326730 0.001168972 3 6 -0.002050993 0.002320144 -0.000623122 4 6 0.000655059 -0.000968090 0.000262676 5 1 0.000084881 -0.000019285 -0.000111207 6 1 -0.000070032 -0.000710655 -0.000210633 7 1 0.000173306 0.000245901 -0.000182795 8 1 0.000029296 0.000223260 0.000086585 9 6 0.002598529 0.000578871 -0.001165745 10 6 -0.001519287 -0.003659007 -0.001839290 11 8 0.000500646 0.000675916 0.003042532 12 8 -0.000838654 -0.001029066 -0.000053273 13 8 0.000973672 0.002223145 -0.000919659 14 8 -0.001543282 0.000072544 0.000395062 15 6 0.000333720 -0.000365796 -0.000291745 16 1 0.000025130 0.000031687 -0.000037422 17 1 -0.000029662 0.000207683 0.000132121 18 1 -0.000033028 -0.000100492 0.000122432 19 6 -0.000462813 -0.000384362 -0.000245991 20 1 0.000066500 -0.000016636 0.000169252 21 1 0.000040472 -0.000194258 -0.000033539 22 1 0.000124867 -0.000182579 -0.000092449 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659007 RMS 0.001018801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003123685 RMS 0.000512050 Search for a local minimum. Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.01D-04 DEPred=-1.39D-04 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 2.4000D+00 5.6601D-01 Trust test= 7.23D-01 RLast= 1.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00151 0.00450 0.01067 0.01076 0.01103 Eigenvalues --- 0.01179 0.01411 0.01486 0.01859 0.03291 Eigenvalues --- 0.03486 0.03674 0.04219 0.04694 0.06787 Eigenvalues --- 0.07040 0.07894 0.09274 0.10290 0.10350 Eigenvalues --- 0.10967 0.10977 0.14127 0.15952 0.15994 Eigenvalues --- 0.16000 0.16001 0.16015 0.16036 0.16077 Eigenvalues --- 0.16187 0.19676 0.20432 0.23927 0.25033 Eigenvalues --- 0.25148 0.25401 0.25880 0.26808 0.30044 Eigenvalues --- 0.30248 0.31916 0.32583 0.32714 0.34028 Eigenvalues --- 0.34080 0.34143 0.34251 0.34505 0.34529 Eigenvalues --- 0.38091 0.38115 0.38662 0.40157 0.42969 Eigenvalues --- 0.45556 0.50565 0.54800 0.86732 0.99057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-4.76468742D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22506 0.25118 -1.28210 0.80587 Iteration 1 RMS(Cart)= 0.02049635 RMS(Int)= 0.00014942 Iteration 2 RMS(Cart)= 0.00029618 RMS(Int)= 0.00005958 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88620 0.00063 0.00319 -0.00093 0.00236 2.88856 R2 2.53504 0.00017 0.00068 -0.00022 0.00051 2.53554 R3 2.01277 -0.00009 -0.00018 -0.00035 -0.00053 2.01224 R4 2.99428 -0.00171 -0.00587 -0.00405 -0.00997 2.98431 R5 2.09844 0.00027 0.00163 0.00025 0.00189 2.10033 R6 2.84787 -0.00104 -0.00219 -0.00222 -0.00441 2.84346 R7 2.88420 0.00046 0.00343 -0.00130 0.00203 2.88623 R8 2.10024 0.00018 0.00218 -0.00054 0.00164 2.10188 R9 2.85234 -0.00114 0.00021 -0.00540 -0.00518 2.84716 R10 2.01299 -0.00010 -0.00030 -0.00026 -0.00056 2.01243 R11 2.27999 -0.00125 -0.00242 0.00062 -0.00181 2.27818 R12 2.60129 0.00124 0.00150 0.00351 0.00501 2.60630 R13 2.27318 0.00312 0.00221 0.00124 0.00345 2.27663 R14 2.59794 0.00194 0.00421 0.00031 0.00452 2.60246 R15 2.75048 -0.00080 -0.00015 -0.00239 -0.00254 2.74794 R16 2.74894 -0.00036 -0.00214 0.00075 -0.00140 2.74754 R17 2.06925 -0.00002 -0.00025 0.00038 0.00013 2.06939 R18 2.06799 0.00014 0.00018 0.00012 0.00030 2.06828 R19 2.06918 -0.00015 -0.00066 0.00036 -0.00030 2.06888 R20 2.06590 0.00015 0.00044 0.00006 0.00051 2.06641 R21 2.06820 -0.00005 0.00012 -0.00009 0.00003 2.06824 R22 2.07234 -0.00023 -0.00036 -0.00041 -0.00076 2.07157 A1 1.65025 -0.00030 -0.00146 -0.00042 -0.00176 1.64850 A2 2.23393 0.00015 0.00109 -0.00007 0.00094 2.23487 A3 2.39898 0.00016 0.00038 0.00052 0.00082 2.39981 A4 1.49058 0.00025 0.00142 0.00038 0.00172 1.49231 A5 2.00409 -0.00020 -0.00567 -0.00387 -0.00949 1.99460 A6 2.01210 -0.00004 0.00286 0.00067 0.00345 2.01555 A7 1.96868 -0.00013 -0.00072 -0.00020 -0.00091 1.96776 A8 2.06634 -0.00004 -0.00119 0.00235 0.00118 2.06752 A9 1.89871 0.00013 0.00247 0.00041 0.00290 1.90161 A10 1.49161 0.00043 0.00096 0.00094 0.00210 1.49371 A11 1.95584 -0.00022 0.00066 0.00045 0.00112 1.95696 A12 2.05405 0.00037 0.00114 0.00544 0.00675 2.06081 A13 1.99127 0.00001 0.00088 0.00013 0.00099 1.99226 A14 2.02599 -0.00061 -0.00534 -0.00346 -0.00870 2.01729 A15 1.91573 0.00007 0.00134 -0.00249 -0.00134 1.91440 A16 1.65061 -0.00038 -0.00109 -0.00079 -0.00194 1.64868 A17 2.39153 0.00030 0.00075 0.00110 0.00185 2.39337 A18 2.24105 0.00008 0.00035 -0.00030 0.00004 2.24109 A19 2.27348 0.00032 0.00153 0.00183 0.00333 2.27682 A20 1.87898 0.00010 0.00007 -0.00150 -0.00146 1.87752 A21 2.12972 -0.00040 -0.00118 -0.00033 -0.00154 2.12818 A22 2.25971 0.00042 0.00153 0.00145 0.00303 2.26274 A23 1.87447 0.00011 0.00280 -0.00192 0.00093 1.87540 A24 2.14674 -0.00052 -0.00423 0.00038 -0.00380 2.14294 A25 2.03258 -0.00008 0.00150 -0.00222 -0.00072 2.03186 A26 2.03467 -0.00024 -0.00278 0.00175 -0.00103 2.03364 A27 1.78841 -0.00002 -0.00069 0.00134 0.00065 1.78906 A28 1.90303 0.00029 0.00123 0.00071 0.00195 1.90498 A29 1.91837 -0.00003 -0.00075 0.00116 0.00041 1.91877 A30 1.95539 -0.00001 0.00064 -0.00089 -0.00024 1.95514 A31 1.95748 -0.00004 -0.00010 -0.00105 -0.00115 1.95633 A32 1.93521 -0.00016 -0.00033 -0.00099 -0.00132 1.93389 A33 1.90867 0.00007 0.00054 0.00030 0.00084 1.90951 A34 1.79069 -0.00019 0.00020 -0.00110 -0.00090 1.78978 A35 1.90796 -0.00004 0.00098 -0.00097 0.00002 1.90798 A36 1.96099 0.00003 -0.00079 0.00046 -0.00032 1.96067 A37 1.93871 -0.00005 -0.00085 0.00028 -0.00057 1.93814 A38 1.95054 0.00017 0.00008 0.00087 0.00095 1.95149 D1 0.01132 -0.00005 -0.00697 -0.00483 -0.01181 -0.00048 D2 1.98395 -0.00009 -0.00769 -0.00530 -0.01304 1.97091 D3 -2.07113 -0.00012 -0.00691 -0.00776 -0.01460 -2.08572 D4 -3.13562 0.00006 -0.00268 0.00031 -0.00237 -3.13799 D5 -1.16299 0.00001 -0.00340 -0.00016 -0.00360 -1.16659 D6 1.06511 -0.00001 -0.00262 -0.00262 -0.00516 1.05996 D7 -0.01175 0.00006 0.00720 0.00503 0.01225 0.00050 D8 3.13163 0.00009 -0.00121 0.00079 -0.00042 3.13121 D9 3.13608 -0.00006 0.00219 -0.00096 0.00125 3.13733 D10 -0.00373 -0.00004 -0.00622 -0.00520 -0.01142 -0.01515 D11 -0.00995 0.00005 0.00612 0.00424 0.01038 0.00043 D12 1.98293 0.00022 0.00765 0.00481 0.01242 1.99535 D13 -2.05470 0.00044 0.01124 0.00671 0.01796 -2.03674 D14 -2.01763 0.00017 0.01176 0.00832 0.02008 -1.99755 D15 -0.02475 0.00034 0.01330 0.00889 0.02212 -0.00263 D16 2.22080 0.00056 0.01688 0.01079 0.02767 2.24847 D17 2.02050 0.00014 0.00985 0.00565 0.01554 2.03604 D18 -2.26980 0.00031 0.01138 0.00621 0.01758 -2.25223 D19 -0.02425 0.00053 0.01497 0.00811 0.02312 -0.00113 D20 2.04817 0.00004 -0.00692 -0.00972 -0.01654 2.03162 D21 -1.14176 0.00036 0.00173 -0.00966 -0.00778 -1.14954 D22 0.32215 -0.00023 -0.00955 -0.01193 -0.02155 0.30060 D23 -2.86778 0.00009 -0.00089 -0.01187 -0.01279 -2.88057 D24 -1.95508 -0.00014 -0.00994 -0.01418 -0.02421 -1.97929 D25 1.13818 0.00018 -0.00128 -0.01412 -0.01545 1.12273 D26 0.01133 -0.00005 -0.00697 -0.00484 -0.01181 -0.00048 D27 -3.13182 -0.00007 0.00034 -0.00115 -0.00081 -3.13263 D28 -1.94629 0.00000 -0.00836 -0.00577 -0.01409 -1.96038 D29 1.19375 -0.00002 -0.00106 -0.00208 -0.00308 1.19066 D30 2.08293 0.00048 -0.00580 0.00117 -0.00469 2.07823 D31 -1.06022 0.00046 0.00151 0.00485 0.00631 -1.05391 D32 1.56011 0.00007 -0.01954 -0.00470 -0.02437 1.53575 D33 -1.65328 0.00015 -0.01548 -0.00635 -0.02198 -1.67526 D34 -0.16874 -0.00033 -0.01880 -0.00694 -0.02557 -0.19431 D35 2.90105 -0.00024 -0.01474 -0.00858 -0.02319 2.87787 D36 -2.45873 0.00014 -0.01635 -0.00158 -0.01792 -2.47665 D37 0.61106 0.00023 -0.01229 -0.00322 -0.01554 0.59553 D38 3.13539 -0.00005 0.00708 -0.00574 0.00142 3.13681 D39 -0.04970 0.00026 0.01513 -0.00561 0.00944 -0.04026 D40 3.05179 0.00010 0.00838 0.00441 0.01275 3.06454 D41 -0.15588 0.00022 0.01225 0.00296 0.01526 -0.14062 D42 1.13829 -0.00013 -0.00378 -0.01215 -0.01593 1.12236 D43 -3.06013 -0.00016 -0.00434 -0.01207 -0.01640 -3.07653 D44 -0.98773 -0.00008 -0.00369 -0.01208 -0.01577 -1.00350 D45 3.04760 -0.00007 -0.00198 0.00117 -0.00081 3.04679 D46 -1.16099 0.00004 -0.00105 0.00116 0.00011 -1.16087 D47 0.96369 0.00000 -0.00114 0.00113 -0.00001 0.96367 Item Value Threshold Converged? Maximum Force 0.003124 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.079685 0.001800 NO RMS Displacement 0.020614 0.001200 NO Predicted change in Energy=-4.489346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914354 -2.065966 0.039020 2 6 0 -0.642740 -0.807459 -0.784921 3 6 0 0.883249 -1.107676 -0.510710 4 6 0 0.382460 -2.320535 0.270897 5 1 0 -1.855336 -2.502381 0.279768 6 1 0 -0.912106 -0.897681 -1.859450 7 1 0 1.434081 -1.362740 -1.442732 8 1 0 0.952868 -3.052038 0.793985 9 6 0 -1.232891 0.464130 -0.238209 10 6 0 1.672034 -0.100900 0.285665 11 8 0 1.820440 -0.009821 1.477757 12 8 0 -0.696188 1.466563 0.162359 13 8 0 2.320668 0.718488 -0.611249 14 8 0 -2.605643 0.347044 -0.301577 15 6 0 -3.376942 1.477665 0.189057 16 1 0 -4.404081 1.188845 -0.057418 17 1 0 -3.225596 1.574028 1.268740 18 1 0 -3.070591 2.391828 -0.329646 19 6 0 3.066914 1.832044 -0.047635 20 1 0 3.889088 1.447035 0.561897 21 1 0 3.421235 2.356892 -0.940295 22 1 0 2.391885 2.455356 0.550309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528559 0.000000 3 C 2.109953 1.579229 0.000000 4 C 1.341752 2.110731 1.527327 0.000000 5 H 1.064832 2.340239 3.173312 2.245190 0.000000 6 H 2.229143 1.111446 2.255327 2.870330 2.835666 7 H 2.864482 2.248163 1.112267 2.227062 3.884077 8 H 2.242505 3.174436 2.342567 1.064933 2.907328 9 C 2.565094 1.504696 2.650072 3.259280 3.075050 10 C 3.257564 2.646423 1.506650 2.567100 4.267258 11 O 3.711710 3.438486 2.457156 2.977196 4.599931 12 O 3.541408 2.464015 3.094244 3.939210 4.136415 13 O 4.317569 3.337733 2.326189 3.710862 5.348544 14 O 2.966325 2.327979 3.785805 4.046290 3.003356 15 C 4.317890 3.694088 5.032186 5.344729 4.261958 16 H 4.772975 4.319974 5.782330 5.944284 4.498327 17 H 4.483704 4.069416 5.219251 5.401979 4.412798 18 H 4.965602 4.041927 5.283197 5.872868 5.079519 19 C 5.572475 4.612168 3.691176 4.954964 6.566809 20 H 5.973912 5.237759 4.088043 5.155163 6.976811 21 H 6.270411 5.152974 4.316149 5.707842 7.276214 22 H 5.624498 4.651639 4.012099 5.188930 6.533853 6 7 8 9 10 6 H 0.000000 7 H 2.427865 0.000000 8 H 3.893597 2.843975 0.000000 9 C 2.141460 3.449792 4.266896 0.000000 10 C 3.451689 2.153188 3.079742 3.005377 0.000000 11 O 4.403641 3.241746 3.236559 3.534402 1.204742 12 O 3.118330 3.888356 4.851401 1.205561 2.842643 13 O 3.823721 2.410168 4.249991 3.582127 1.377162 14 O 2.616175 4.532655 5.041529 1.379193 4.340971 15 C 3.989244 5.820359 6.295348 2.409723 5.290875 16 H 4.449134 6.520262 6.885265 3.257967 6.220959 17 H 4.609463 6.139159 6.251835 2.733796 5.268643 18 H 4.221401 5.968903 6.861957 2.664868 5.393032 19 C 5.154287 3.849556 5.388114 4.516174 2.406875 20 H 5.866181 4.235614 5.377444 5.276451 2.718038 21 H 5.496812 4.246985 6.193309 5.073101 3.256289 22 H 5.288303 4.412194 5.697503 4.210194 2.668832 11 12 13 14 15 11 O 0.000000 12 O 3.200530 0.000000 13 O 2.268173 3.203046 0.000000 14 O 4.783680 2.261543 4.949991 0.000000 15 C 5.557529 2.680910 5.803413 1.453936 0.000000 16 H 6.522133 3.724769 6.763891 2.000655 1.095072 17 H 5.292895 2.762885 5.918391 2.087038 1.094489 18 H 5.740802 2.595376 5.651994 2.097166 1.094805 19 C 2.696847 3.786635 1.454149 5.869209 6.457932 20 H 2.690824 4.602691 2.089735 6.643576 7.275654 21 H 3.743107 4.354504 2.000971 6.385194 6.947207 22 H 2.695145 3.265641 2.090693 5.490535 5.862230 16 17 18 19 20 16 H 0.000000 17 H 1.815459 0.000000 18 H 1.816445 1.802127 0.000000 19 C 7.498638 6.433902 6.169429 0.000000 20 H 8.320269 7.150838 7.079874 1.093495 0.000000 21 H 7.961117 7.047912 6.520576 1.094464 1.817500 22 H 6.939635 5.731402 5.533263 1.096229 1.805122 21 22 21 H 0.000000 22 H 1.814155 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 -0.987573 2.140923 -0.116037 2 6 0 -0.733768 0.899880 0.739468 3 6 0 0.798184 1.215865 0.522118 4 6 0 0.314269 2.408911 -0.299585 5 1 0 -1.923440 2.560731 -0.402010 6 1 0 -1.047710 1.004175 1.800540 7 1 0 1.307403 1.493555 1.471181 8 1 0 0.896164 3.139247 -0.811532 9 6 0 -1.285068 -0.388290 0.191020 10 6 0 1.631366 0.206726 -0.224500 11 8 0 1.829245 0.098027 -1.407899 12 8 0 -0.719883 -1.389934 -0.170438 13 8 0 2.253325 -0.589068 0.711692 14 8 0 -2.660634 -0.288492 0.196838 15 6 0 -3.396981 -1.437220 -0.305305 16 1 0 -4.436863 -1.158103 -0.105499 17 1 0 -3.200666 -1.549311 -1.376193 18 1 0 -3.100422 -2.338556 0.240813 19 6 0 3.035897 -1.701699 0.197705 20 1 0 3.877229 -1.315844 -0.384540 21 1 0 3.360255 -2.207013 1.112746 22 1 0 2.393673 -2.343713 -0.416368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4137471 0.6942093 0.5282225 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 426.7580595986 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000210 -0.000200 0.000586 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) = -0.206648571606 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176638 -0.000669831 -0.000235127 2 6 0.000114346 0.000702483 0.000727415 3 6 -0.000002775 -0.000054250 -0.001206596 4 6 -0.000041827 -0.000221825 0.000736939 5 1 -0.000014013 0.000060962 0.000013592 6 1 -0.000043072 -0.000280982 -0.000159231 7 1 0.000043462 0.000197595 -0.000117001 8 1 0.000014172 0.000030417 -0.000039036 9 6 0.000076764 0.000187092 -0.000407095 10 6 -0.000069259 -0.000656609 0.000739832 11 8 0.000214690 0.000217161 -0.000057301 12 8 -0.000264693 -0.000048370 -0.000061185 13 8 0.000059232 0.000535409 -0.000066341 14 8 -0.000188736 0.000241907 0.000200099 15 6 0.000111840 -0.000158343 -0.000162768 16 1 0.000046798 -0.000025588 -0.000007418 17 1 0.000022339 0.000066128 0.000059929 18 1 0.000020955 -0.000027780 0.000052956 19 6 -0.000109773 -0.000075990 -0.000169931 20 1 0.000046891 0.000060062 0.000155050 21 1 0.000091288 -0.000045176 -0.000009027 22 1 0.000048007 -0.000034470 0.000012246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206596 RMS 0.000295232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478527 RMS 0.000150286 Search for a local minimum. Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -9.45D-05 DEPred=-4.49D-05 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.4000D+00 3.1472D-01 Trust test= 2.10D+00 RLast= 1.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00183 0.00417 0.00959 0.01071 0.01115 Eigenvalues --- 0.01194 0.01387 0.01488 0.01894 0.03262 Eigenvalues --- 0.03484 0.03675 0.04165 0.04589 0.06578 Eigenvalues --- 0.06960 0.07869 0.09425 0.10286 0.10354 Eigenvalues --- 0.10954 0.10980 0.14278 0.15861 0.15994 Eigenvalues --- 0.15996 0.16001 0.16009 0.16037 0.16100 Eigenvalues --- 0.16236 0.19808 0.20259 0.22236 0.24900 Eigenvalues --- 0.25163 0.25410 0.25850 0.26796 0.29099 Eigenvalues --- 0.30942 0.31887 0.32558 0.32800 0.34028 Eigenvalues --- 0.34064 0.34135 0.34239 0.34471 0.34531 Eigenvalues --- 0.38077 0.38103 0.38435 0.39849 0.42158 Eigenvalues --- 0.45552 0.50631 0.54715 0.86776 0.99788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.55036966D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99979 0.19123 -0.04602 -0.47866 0.33366 Iteration 1 RMS(Cart)= 0.00644577 RMS(Int)= 0.00003516 Iteration 2 RMS(Cart)= 0.00003866 RMS(Int)= 0.00002765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88856 0.00048 0.00154 0.00022 0.00181 2.89037 R2 2.53554 0.00010 0.00023 0.00008 0.00033 2.53588 R3 2.01224 -0.00001 -0.00010 -0.00005 -0.00016 2.01208 R4 2.98431 0.00019 -0.00207 -0.00028 -0.00237 2.98194 R5 2.10033 0.00019 0.00080 0.00016 0.00096 2.10129 R6 2.84346 0.00015 -0.00069 -0.00017 -0.00086 2.84260 R7 2.88623 0.00047 0.00151 0.00082 0.00228 2.88851 R8 2.10188 0.00007 0.00109 -0.00044 0.00065 2.10253 R9 2.84716 0.00047 0.00008 0.00000 0.00008 2.84723 R10 2.01243 -0.00003 -0.00015 -0.00007 -0.00022 2.01222 R11 2.27818 -0.00018 -0.00123 0.00036 -0.00087 2.27731 R12 2.60630 -0.00003 0.00076 0.00034 0.00110 2.60740 R13 2.27663 -0.00001 0.00082 -0.00024 0.00058 2.27721 R14 2.60246 0.00038 0.00185 -0.00008 0.00177 2.60423 R15 2.74794 -0.00004 -0.00017 -0.00043 -0.00061 2.74734 R16 2.74754 -0.00024 -0.00098 0.00005 -0.00093 2.74661 R17 2.06939 -0.00004 -0.00009 0.00001 -0.00008 2.06931 R18 2.06828 0.00007 0.00007 0.00019 0.00026 2.06854 R19 2.06888 -0.00004 -0.00028 0.00008 -0.00021 2.06868 R20 2.06641 0.00010 0.00019 0.00022 0.00041 2.06682 R21 2.06824 0.00002 0.00005 0.00001 0.00006 2.06829 R22 2.07157 -0.00004 -0.00018 -0.00012 -0.00029 2.07128 A1 1.64850 0.00005 -0.00051 -0.00019 -0.00064 1.64785 A2 2.23487 -0.00007 0.00044 -0.00036 0.00005 2.23492 A3 2.39981 0.00002 0.00007 0.00056 0.00060 2.40040 A4 1.49231 -0.00005 0.00045 0.00037 0.00078 1.49309 A5 1.99460 -0.00012 -0.00265 -0.00252 -0.00515 1.98945 A6 2.01555 0.00017 0.00106 0.00254 0.00356 2.01911 A7 1.96776 -0.00010 -0.00047 -0.00086 -0.00133 1.96644 A8 2.06752 0.00020 0.00049 0.00026 0.00075 2.06827 A9 1.90161 -0.00009 0.00081 0.00009 0.00091 1.90252 A10 1.49371 0.00004 0.00040 -0.00022 0.00026 1.49397 A11 1.95696 -0.00003 0.00024 0.00024 0.00047 1.95743 A12 2.06081 0.00012 0.00154 -0.00042 0.00120 2.06200 A13 1.99226 0.00013 0.00027 0.00283 0.00310 1.99535 A14 2.01729 -0.00027 -0.00270 -0.00223 -0.00489 2.01240 A15 1.91440 0.00002 0.00022 -0.00006 0.00007 1.91447 A16 1.64868 -0.00005 -0.00041 0.00004 -0.00040 1.64827 A17 2.39337 0.00006 0.00031 0.00035 0.00066 2.39403 A18 2.24109 -0.00001 0.00011 -0.00037 -0.00026 2.24083 A19 2.27682 0.00013 0.00160 -0.00069 0.00089 2.27771 A20 1.87752 0.00022 -0.00029 0.00083 0.00052 1.87804 A21 2.12818 -0.00034 -0.00111 -0.00018 -0.00131 2.12687 A22 2.26274 0.00027 0.00116 0.00020 0.00138 2.26411 A23 1.87540 0.00015 0.00097 0.00020 0.00119 1.87659 A24 2.14294 -0.00042 -0.00214 -0.00044 -0.00255 2.14039 A25 2.03186 0.00003 0.00055 -0.00053 0.00002 2.03188 A26 2.03364 -0.00018 -0.00122 0.00027 -0.00095 2.03269 A27 1.78906 -0.00005 -0.00025 0.00011 -0.00014 1.78892 A28 1.90498 0.00006 0.00059 0.00017 0.00076 1.90574 A29 1.91877 -0.00001 -0.00029 0.00025 -0.00004 1.91873 A30 1.95514 0.00003 0.00024 -0.00001 0.00023 1.95537 A31 1.95633 0.00004 -0.00013 0.00014 0.00001 1.95634 A32 1.93389 -0.00006 -0.00015 -0.00060 -0.00074 1.93314 A33 1.90951 0.00013 0.00027 0.00075 0.00102 1.91053 A34 1.78978 0.00001 0.00005 -0.00010 -0.00006 1.78973 A35 1.90798 -0.00001 0.00040 -0.00052 -0.00012 1.90785 A36 1.96067 -0.00005 -0.00034 0.00001 -0.00033 1.96034 A37 1.93814 -0.00012 -0.00033 -0.00067 -0.00100 1.93714 A38 1.95149 0.00005 0.00002 0.00059 0.00061 1.95209 D1 -0.00048 0.00015 -0.00087 0.00178 0.00092 0.00043 D2 1.97091 0.00000 -0.00145 0.00074 -0.00073 1.97019 D3 -2.08572 -0.00008 -0.00185 0.00085 -0.00097 -2.08669 D4 -3.13799 0.00010 0.00000 0.00010 0.00010 -3.13789 D5 -1.16659 -0.00005 -0.00058 -0.00094 -0.00154 -1.16813 D6 1.05996 -0.00013 -0.00098 -0.00083 -0.00178 1.05817 D7 0.00050 -0.00015 0.00089 -0.00184 -0.00095 -0.00045 D8 3.13121 0.00002 -0.00103 -0.00048 -0.00151 3.12970 D9 3.13733 -0.00009 -0.00013 0.00011 0.00000 3.13733 D10 -0.01515 0.00008 -0.00204 0.00147 -0.00056 -0.01571 D11 0.00043 -0.00013 0.00076 -0.00157 -0.00080 -0.00038 D12 1.99535 0.00002 0.00129 0.00144 0.00271 1.99806 D13 -2.03674 0.00013 0.00324 0.00119 0.00444 -2.03230 D14 -1.99755 0.00003 0.00350 0.00110 0.00461 -1.99294 D15 -0.00263 0.00018 0.00404 0.00411 0.00812 0.00549 D16 2.24847 0.00029 0.00599 0.00386 0.00985 2.25832 D17 2.03604 0.00007 0.00225 0.00161 0.00388 2.03992 D18 -2.25223 0.00022 0.00278 0.00462 0.00739 -2.24483 D19 -0.00113 0.00033 0.00474 0.00437 0.00913 0.00800 D20 2.03162 0.00012 -0.00568 0.00139 -0.00425 2.02737 D21 -1.14954 0.00015 -0.00168 0.00054 -0.00108 -1.15062 D22 0.30060 -0.00003 -0.00706 -0.00082 -0.00792 0.29268 D23 -2.88057 -0.00001 -0.00306 -0.00167 -0.00474 -2.88531 D24 -1.97929 0.00002 -0.00766 0.00011 -0.00759 -1.98688 D25 1.12273 0.00005 -0.00366 -0.00074 -0.00441 1.11832 D26 -0.00048 0.00015 -0.00086 0.00179 0.00092 0.00043 D27 -3.13263 0.00000 0.00080 0.00060 0.00140 -3.13123 D28 -1.96038 0.00015 -0.00140 0.00134 -0.00003 -1.96041 D29 1.19066 -0.00001 0.00026 0.00015 0.00045 1.19111 D30 2.07823 0.00026 0.00075 0.00081 0.00153 2.07976 D31 -1.05391 0.00010 0.00241 -0.00038 0.00201 -1.05190 D32 1.53575 -0.00002 -0.00998 0.00545 -0.00460 1.53115 D33 -1.67526 -0.00002 -0.00904 0.00472 -0.00440 -1.67966 D34 -0.19431 0.00003 -0.01002 0.00734 -0.00260 -0.19691 D35 2.87787 0.00002 -0.00908 0.00661 -0.00240 2.87547 D36 -2.47665 0.00007 -0.00809 0.00535 -0.00274 -2.47939 D37 0.59553 0.00007 -0.00715 0.00462 -0.00254 0.59299 D38 3.13681 0.00001 0.00318 0.00010 0.00333 3.14014 D39 -0.04026 0.00005 0.00694 -0.00068 0.00622 -0.03404 D40 3.06454 0.00000 0.00390 -0.00077 0.00311 3.06765 D41 -0.14062 0.00003 0.00486 -0.00141 0.00347 -0.13716 D42 1.12236 -0.00013 -0.00237 -0.01120 -0.01356 1.10880 D43 -3.07653 -0.00012 -0.00261 -0.01090 -0.01351 -3.09004 D44 -1.00350 -0.00006 -0.00238 -0.01051 -0.01290 -1.01640 D45 3.04679 -0.00001 -0.00088 0.00071 -0.00017 3.04663 D46 -1.16087 0.00002 -0.00047 0.00083 0.00037 -1.16051 D47 0.96367 -0.00001 -0.00046 0.00037 -0.00009 0.96358 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.024950 0.001800 NO RMS Displacement 0.006448 0.001200 NO Predicted change in Energy=-1.325714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911783 -2.069156 0.042232 2 6 0 -0.645879 -0.808615 -0.782240 3 6 0 0.880929 -1.105063 -0.515814 4 6 0 0.386828 -2.320230 0.268824 5 1 0 -1.850814 -2.507554 0.286609 6 1 0 -0.920070 -0.904322 -1.855600 7 1 0 1.429122 -1.355380 -1.451085 8 1 0 0.961869 -3.049466 0.789766 9 6 0 -1.235879 0.463318 -0.237426 10 6 0 1.671106 -0.100867 0.282514 11 8 0 1.822259 -0.012109 1.474748 12 8 0 -0.700322 1.465785 0.163211 13 8 0 2.319507 0.722686 -0.612188 14 8 0 -2.609293 0.345922 -0.298512 15 6 0 -3.378502 1.479441 0.187235 16 1 0 -4.406198 1.190239 -0.056272 17 1 0 -3.225520 1.582252 1.266229 18 1 0 -3.072086 2.390477 -0.336675 19 6 0 3.069487 1.831267 -0.044565 20 1 0 3.884580 1.442036 0.572144 21 1 0 3.434438 2.352178 -0.935285 22 1 0 2.394676 2.459880 0.547762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529517 0.000000 3 C 2.110618 1.577976 0.000000 4 C 1.341929 2.110971 1.528536 0.000000 5 H 1.064749 2.341089 3.173843 2.245539 0.000000 6 H 2.226808 1.111954 2.253646 2.868092 2.832966 7 H 2.866934 2.247651 1.112612 2.230560 3.886523 8 H 2.242853 3.174503 2.343457 1.064819 2.908268 9 C 2.568399 1.504240 2.649188 3.261534 3.078773 10 C 3.256258 2.646324 1.506691 2.564202 4.265687 11 O 3.709250 3.438041 2.458249 2.973573 4.596780 12 O 3.543326 2.463684 3.093653 3.940426 4.138391 13 O 4.320172 3.341753 2.327973 3.710898 5.351062 14 O 2.971573 2.328506 3.786057 4.050552 3.009980 15 C 4.324150 3.693550 5.031570 5.349941 4.270812 16 H 4.779571 4.320006 5.782155 5.949973 4.507908 17 H 4.492697 4.070260 5.221136 5.410474 4.424475 18 H 4.969789 4.039703 5.279888 5.875498 5.086325 19 C 5.574168 4.617044 3.692411 4.952757 6.568440 20 H 5.967779 5.236874 4.085742 5.145962 6.969615 21 H 6.276414 5.163625 4.318435 5.706943 7.283125 22 H 5.630311 4.657998 4.016397 5.192178 6.539708 6 7 8 9 10 6 H 0.000000 7 H 2.426064 0.000000 8 H 3.891182 2.847747 0.000000 9 C 2.142116 3.447152 4.269060 0.000000 10 C 3.454167 2.153538 3.074827 3.006527 0.000000 11 O 4.405409 3.243367 3.230326 3.536916 1.205050 12 O 3.121105 3.885801 4.852107 1.205102 2.844697 13 O 3.832504 2.411409 4.247092 3.584478 1.378098 14 O 2.615551 4.531186 5.046405 1.379776 4.342699 15 C 3.987404 5.816661 6.301814 2.409082 5.291974 16 H 4.447231 6.517410 6.892534 3.257631 6.222167 17 H 4.609118 6.138335 6.262112 2.733434 5.270439 18 H 4.218294 5.961059 6.865467 2.663728 5.393335 19 C 5.165255 3.850171 5.381423 4.521577 2.407404 20 H 5.872308 4.236540 5.363133 5.275641 2.713651 21 H 5.514845 4.246567 6.186045 5.085927 3.257269 22 H 5.299202 4.414056 5.697753 4.217073 2.674198 11 12 13 14 15 11 O 0.000000 12 O 3.204328 0.000000 13 O 2.267704 3.205122 0.000000 14 O 4.786574 2.260852 4.953121 0.000000 15 C 5.561504 2.678322 5.803366 1.453444 0.000000 16 H 6.525591 3.722582 6.764817 2.000105 1.095031 17 H 5.297692 2.758049 5.917315 2.087262 1.094624 18 H 5.745284 2.594264 5.650372 2.096626 1.094696 19 C 2.694796 3.793180 1.453829 5.875312 6.461739 20 H 2.680000 4.603164 2.090350 6.643034 7.273370 21 H 3.741287 4.369054 2.000677 6.399784 6.959732 22 H 2.701424 3.273395 2.090210 5.497700 5.866926 16 17 18 19 20 16 H 0.000000 17 H 1.815677 0.000000 18 H 1.816330 1.801686 0.000000 19 C 7.503128 6.434851 6.173894 0.000000 20 H 8.318372 7.145274 7.079597 1.093713 0.000000 21 H 7.974857 7.056521 6.534114 1.094494 1.817506 22 H 6.944691 5.733500 5.538278 1.096073 1.804554 21 22 21 H 0.000000 22 H 1.814424 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 -0.983457 2.144394 -0.119581 2 6 0 -0.735749 0.901303 0.736451 3 6 0 0.796853 1.213029 0.526767 4 6 0 0.320095 2.408462 -0.297892 5 1 0 -1.917116 2.566461 -0.409114 6 1 0 -1.054383 1.011306 1.796080 7 1 0 1.303565 1.485961 1.478952 8 1 0 0.906792 3.136313 -0.807656 9 6 0 -1.287524 -0.387060 0.190190 10 6 0 1.631008 0.206002 -0.221698 11 8 0 1.831449 0.099374 -1.405167 12 8 0 -0.723905 -1.389035 -0.171264 13 8 0 2.252660 -0.594074 0.712425 14 8 0 -2.663623 -0.286464 0.193816 15 6 0 -3.398539 -1.437783 -0.303036 16 1 0 -4.438734 -1.157904 -0.106171 17 1 0 -3.200689 -1.556551 -1.373060 18 1 0 -3.102459 -2.335925 0.248359 19 6 0 3.038582 -1.702142 0.194613 20 1 0 3.873170 -1.312705 -0.395311 21 1 0 3.373486 -2.203381 1.108132 22 1 0 2.396104 -2.349217 -0.413574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4137123 0.6935444 0.5276463 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 426.6904031513 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000126 0.000157 0.000333 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) = -0.206662539938 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282681 -0.000056501 -0.000094648 2 6 -0.000320177 0.000076337 0.000314838 3 6 0.000446697 -0.000409850 -0.000484846 4 6 -0.000226974 0.000107979 0.000057733 5 1 -0.000005950 0.000065575 0.000010772 6 1 -0.000044190 -0.000021060 -0.000102633 7 1 -0.000084770 0.000101933 0.000165581 8 1 0.000011818 -0.000003616 -0.000068294 9 6 -0.000565468 -0.000528995 -0.000188902 10 6 0.000363105 0.000176847 0.000792502 11 8 0.000028878 -0.000031671 -0.000549258 12 8 0.000199813 0.000543434 0.000024979 13 8 -0.000308359 -0.000065925 0.000085412 14 8 0.000187960 0.000044712 -0.000023921 15 6 -0.000068081 -0.000011098 -0.000010655 16 1 -0.000003828 -0.000011838 0.000016137 17 1 0.000012925 0.000014365 0.000018978 18 1 0.000011211 0.000046300 0.000010354 19 6 0.000042832 -0.000050935 -0.000080682 20 1 0.000002259 0.000053219 0.000098672 21 1 0.000062207 -0.000034448 0.000005909 22 1 -0.000024588 -0.000004766 0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792502 RMS 0.000223061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549160 RMS 0.000121715 Search for a local minimum. Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.40D-05 DEPred=-1.33D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 2.4000D+00 1.1059D-01 Trust test= 1.05D+00 RLast= 3.69D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00171 0.00354 0.00781 0.01071 0.01117 Eigenvalues --- 0.01201 0.01436 0.01529 0.01911 0.03319 Eigenvalues --- 0.03489 0.03688 0.04217 0.04475 0.06726 Eigenvalues --- 0.06978 0.07845 0.09462 0.10279 0.10343 Eigenvalues --- 0.10960 0.10979 0.14238 0.15774 0.15995 Eigenvalues --- 0.15997 0.16000 0.16011 0.16044 0.16121 Eigenvalues --- 0.16255 0.19732 0.20283 0.23398 0.24909 Eigenvalues --- 0.25190 0.25491 0.25816 0.26801 0.29137 Eigenvalues --- 0.31158 0.31976 0.32586 0.33650 0.34036 Eigenvalues --- 0.34079 0.34134 0.34297 0.34461 0.34529 Eigenvalues --- 0.38073 0.38104 0.38607 0.39860 0.42249 Eigenvalues --- 0.45687 0.50728 0.55076 0.87169 1.05288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.40063619D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17403 -0.15105 -0.02301 0.01541 -0.01538 Iteration 1 RMS(Cart)= 0.00515793 RMS(Int)= 0.00002536 Iteration 2 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89037 -0.00007 0.00037 -0.00017 0.00019 2.89056 R2 2.53588 -0.00016 0.00008 -0.00026 -0.00019 2.53569 R3 2.01208 -0.00002 -0.00003 -0.00006 -0.00010 2.01199 R4 2.98194 0.00050 -0.00069 0.00096 0.00027 2.98221 R5 2.10129 0.00011 0.00019 0.00045 0.00064 2.10193 R6 2.84260 0.00011 -0.00026 -0.00008 -0.00034 2.84226 R7 2.88851 -0.00008 0.00044 0.00009 0.00052 2.88904 R8 2.10253 -0.00020 0.00019 -0.00048 -0.00029 2.10224 R9 2.84723 0.00030 -0.00012 0.00057 0.00045 2.84769 R10 2.01222 -0.00002 -0.00004 -0.00007 -0.00011 2.01211 R11 2.27731 0.00055 -0.00020 0.00040 0.00020 2.27751 R12 2.60740 -0.00015 0.00032 -0.00012 0.00020 2.60760 R13 2.27721 -0.00054 0.00020 -0.00036 -0.00016 2.27706 R14 2.60423 -0.00024 0.00042 -0.00013 0.00029 2.60452 R15 2.74734 0.00002 -0.00014 -0.00007 -0.00021 2.74713 R16 2.74661 0.00007 -0.00020 -0.00002 -0.00023 2.74638 R17 2.06931 0.00000 -0.00001 0.00000 -0.00001 2.06930 R18 2.06854 0.00002 0.00004 0.00007 0.00012 2.06866 R19 2.06868 0.00004 -0.00004 0.00007 0.00003 2.06870 R20 2.06682 0.00004 0.00008 0.00015 0.00023 2.06705 R21 2.06829 0.00000 0.00001 -0.00001 0.00000 2.06829 R22 2.07128 0.00001 -0.00007 -0.00001 -0.00007 2.07120 A1 1.64785 0.00016 -0.00017 0.00022 0.00004 1.64790 A2 2.23492 -0.00013 0.00005 -0.00039 -0.00034 2.23458 A3 2.40040 -0.00004 0.00012 0.00017 0.00029 2.40070 A4 1.49309 -0.00016 0.00019 -0.00013 0.00006 1.49315 A5 1.98945 0.00002 -0.00100 -0.00088 -0.00188 1.98756 A6 2.01911 0.00010 0.00048 0.00095 0.00143 2.02054 A7 1.96644 0.00001 -0.00024 -0.00035 -0.00059 1.96584 A8 2.06827 0.00023 0.00024 0.00094 0.00118 2.06945 A9 1.90252 -0.00017 0.00023 -0.00047 -0.00023 1.90229 A10 1.49397 -0.00007 0.00010 -0.00030 -0.00020 1.49377 A11 1.95743 -0.00001 -0.00002 0.00024 0.00022 1.95764 A12 2.06200 0.00012 0.00050 -0.00013 0.00037 2.06238 A13 1.99535 0.00005 0.00042 0.00089 0.00130 1.99665 A14 2.01240 -0.00006 -0.00085 -0.00091 -0.00176 2.01064 A15 1.91447 -0.00002 -0.00008 0.00016 0.00009 1.91456 A16 1.64827 0.00007 -0.00012 0.00021 0.00009 1.64837 A17 2.39403 -0.00001 0.00015 0.00012 0.00027 2.39430 A18 2.24083 -0.00006 -0.00003 -0.00034 -0.00038 2.24045 A19 2.27771 0.00003 0.00033 0.00026 0.00059 2.27829 A20 1.87804 0.00005 -0.00001 0.00011 0.00010 1.87814 A21 2.12687 -0.00008 -0.00029 -0.00038 -0.00067 2.12620 A22 2.26411 0.00012 0.00026 0.00035 0.00061 2.26473 A23 1.87659 -0.00010 0.00024 -0.00024 0.00000 1.87660 A24 2.14039 -0.00003 -0.00050 -0.00011 -0.00061 2.13978 A25 2.03188 -0.00005 0.00001 -0.00014 -0.00013 2.03175 A26 2.03269 0.00005 -0.00019 0.00005 -0.00014 2.03255 A27 1.78892 0.00000 -0.00002 -0.00001 -0.00003 1.78889 A28 1.90574 -0.00001 0.00017 0.00008 0.00025 1.90599 A29 1.91873 0.00004 -0.00002 0.00015 0.00013 1.91886 A30 1.95537 -0.00001 0.00004 -0.00003 0.00001 1.95538 A31 1.95634 0.00001 -0.00003 0.00011 0.00008 1.95642 A32 1.93314 -0.00003 -0.00013 -0.00026 -0.00039 1.93276 A33 1.91053 0.00011 0.00022 0.00081 0.00103 1.91156 A34 1.78973 0.00002 -0.00003 0.00007 0.00004 1.78976 A35 1.90785 -0.00006 -0.00005 -0.00059 -0.00064 1.90722 A36 1.96034 -0.00003 -0.00006 -0.00007 -0.00013 1.96021 A37 1.93714 -0.00006 -0.00016 -0.00046 -0.00062 1.93653 A38 1.95209 0.00003 0.00010 0.00029 0.00039 1.95248 D1 0.00043 0.00002 -0.00018 -0.00188 -0.00207 -0.00163 D2 1.97019 -0.00004 -0.00047 -0.00241 -0.00288 1.96730 D3 -2.08669 -0.00017 -0.00064 -0.00305 -0.00368 -2.09037 D4 -3.13789 0.00005 -0.00001 -0.00094 -0.00095 -3.13884 D5 -1.16813 -0.00001 -0.00029 -0.00147 -0.00177 -1.16990 D6 1.05817 -0.00014 -0.00046 -0.00211 -0.00257 1.05561 D7 -0.00045 -0.00002 0.00019 0.00194 0.00213 0.00169 D8 3.12970 0.00005 -0.00038 0.00108 0.00069 3.13040 D9 3.13733 -0.00005 -0.00002 0.00084 0.00083 3.13816 D10 -0.01571 0.00002 -0.00059 -0.00002 -0.00061 -0.01632 D11 -0.00038 -0.00002 0.00016 0.00165 0.00181 0.00143 D12 1.99806 0.00000 0.00065 0.00251 0.00316 2.00122 D13 -2.03230 0.00008 0.00099 0.00288 0.00388 -2.02843 D14 -1.99294 0.00003 0.00119 0.00270 0.00390 -1.98905 D15 0.00549 0.00005 0.00168 0.00357 0.00525 0.01074 D16 2.25832 0.00012 0.00203 0.00393 0.00596 2.26428 D17 2.03992 0.00005 0.00087 0.00285 0.00372 2.04363 D18 -2.24483 0.00007 0.00135 0.00371 0.00507 -2.23977 D19 0.00800 0.00014 0.00170 0.00408 0.00578 0.01377 D20 2.02737 0.00009 -0.00142 -0.00087 -0.00229 2.02508 D21 -1.15062 0.00002 -0.00061 -0.00108 -0.00169 -1.15231 D22 0.29268 0.00010 -0.00210 -0.00184 -0.00395 0.28873 D23 -2.88531 0.00003 -0.00130 -0.00205 -0.00335 -2.88866 D24 -1.98688 0.00006 -0.00220 -0.00172 -0.00392 -1.99080 D25 1.11832 -0.00001 -0.00139 -0.00193 -0.00333 1.11499 D26 0.00043 0.00002 -0.00018 -0.00188 -0.00207 -0.00163 D27 -3.13123 -0.00005 0.00032 -0.00114 -0.00083 -3.13206 D28 -1.96041 0.00006 -0.00024 -0.00211 -0.00235 -1.96276 D29 1.19111 0.00000 0.00026 -0.00136 -0.00111 1.19000 D30 2.07976 0.00011 0.00028 -0.00233 -0.00205 2.07771 D31 -1.05190 0.00004 0.00078 -0.00159 -0.00081 -1.05272 D32 1.53115 -0.00001 0.00082 -0.00207 -0.00124 1.52991 D33 -1.67966 -0.00004 0.00080 -0.00194 -0.00114 -1.68080 D34 -0.19691 0.00005 0.00094 -0.00106 -0.00012 -0.19702 D35 2.87547 0.00002 0.00092 -0.00093 -0.00001 2.87546 D36 -2.47939 0.00006 0.00118 -0.00167 -0.00049 -2.47988 D37 0.59299 0.00003 0.00115 -0.00154 -0.00038 0.59260 D38 3.14014 -0.00001 0.00071 -0.00150 -0.00079 3.13934 D39 -0.03404 -0.00007 0.00145 -0.00168 -0.00023 -0.03427 D40 3.06765 -0.00002 0.00075 -0.00223 -0.00148 3.06617 D41 -0.13716 -0.00004 0.00077 -0.00209 -0.00132 -0.13848 D42 1.10880 -0.00012 -0.00305 -0.01163 -0.01469 1.09411 D43 -3.09004 -0.00009 -0.00304 -0.01131 -0.01435 -3.10439 D44 -1.01640 -0.00008 -0.00296 -0.01121 -0.01417 -1.03056 D45 3.04663 0.00002 -0.00004 0.00079 0.00074 3.04737 D46 -1.16051 0.00001 0.00007 0.00078 0.00085 -1.15966 D47 0.96358 -0.00001 0.00000 0.00060 0.00061 0.96419 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.023348 0.001800 NO RMS Displacement 0.005158 0.001200 NO Predicted change in Energy=-4.261138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910130 -2.069256 0.045466 2 6 0 -0.647028 -0.809010 -0.780545 3 6 0 0.880816 -1.104838 -0.518554 4 6 0 0.389211 -2.321403 0.266022 5 1 0 -1.848459 -2.507054 0.293360 6 1 0 -0.924348 -0.907657 -1.853187 7 1 0 1.427074 -1.352329 -1.455527 8 1 0 0.966266 -3.051156 0.783890 9 6 0 -1.236701 0.463632 -0.237529 10 6 0 1.672437 -0.102587 0.281239 11 8 0 1.825973 -0.016383 1.473270 12 8 0 -0.701516 1.466696 0.162423 13 8 0 2.319321 0.723508 -0.612454 14 8 0 -2.610257 0.346545 -0.298416 15 6 0 -3.378890 1.480543 0.186767 16 1 0 -4.406787 1.191221 -0.055718 17 1 0 -3.225175 1.584657 1.265594 18 1 0 -3.072730 2.391146 -0.338078 19 6 0 3.068541 1.831574 -0.043108 20 1 0 3.875716 1.442922 0.584499 21 1 0 3.444944 2.346105 -0.932769 22 1 0 2.390175 2.465844 0.538966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529619 0.000000 3 C 2.110855 1.578119 0.000000 4 C 1.341831 2.111025 1.528812 0.000000 5 H 1.064698 2.340953 3.174013 2.245525 0.000000 6 H 2.225848 1.112294 2.253607 2.866211 2.831910 7 H 2.868708 2.247820 1.112460 2.231591 3.888588 8 H 2.242824 3.174491 2.343462 1.064762 2.908496 9 C 2.569485 1.504061 2.650085 3.263982 3.079134 10 C 3.254693 2.646948 1.506931 2.563210 4.263604 11 O 3.706639 3.438557 2.458744 2.972348 4.593156 12 O 3.544031 2.463940 3.095205 3.943364 4.138033 13 O 4.319924 3.343066 2.328296 3.710597 5.350460 14 O 2.974018 2.328524 3.787158 4.053807 3.012236 15 C 4.326178 3.693348 5.032571 5.353472 4.272530 16 H 4.782004 4.319965 5.783153 5.953457 4.510448 17 H 4.494355 4.069788 5.222618 5.414817 4.425233 18 H 4.971834 4.039902 5.280626 5.878614 5.088213 19 C 5.572624 4.617569 3.692520 4.951928 6.566110 20 H 5.960727 5.233522 4.083777 5.140748 6.960837 21 H 6.278457 5.169348 4.319182 5.706158 7.285373 22 H 5.630514 4.657294 4.018244 5.195777 6.538812 6 7 8 9 10 6 H 0.000000 7 H 2.425913 0.000000 8 H 3.888854 2.848394 0.000000 9 C 2.142043 3.446292 4.272013 0.000000 10 C 3.456473 2.153697 3.073336 3.008788 0.000000 11 O 4.407261 3.243720 3.228651 3.540794 1.204966 12 O 3.122482 3.885300 4.855791 1.205207 2.848230 13 O 3.836862 2.411633 4.246012 3.585164 1.378252 14 O 2.613929 4.530466 5.050473 1.379881 4.345018 15 C 3.986187 5.815461 6.306602 2.408964 5.294443 16 H 4.445623 6.516368 6.897276 3.257589 6.224503 17 H 4.607845 6.137900 6.268252 2.733150 5.272793 18 H 4.218199 5.959072 6.869567 2.663911 5.396190 19 C 5.169423 3.850529 5.380012 4.521524 2.407340 20 H 5.874364 4.239219 5.357368 5.269872 2.708321 21 H 5.524930 4.245408 6.182329 5.093610 3.257558 22 H 5.299903 4.414070 5.703051 4.214977 2.679255 11 12 13 14 15 11 O 0.000000 12 O 3.210303 0.000000 13 O 2.267394 3.205966 0.000000 14 O 4.790691 2.260620 4.953934 0.000000 15 C 5.566550 2.677521 5.803573 1.453324 0.000000 16 H 6.530193 3.721896 6.765297 1.999976 1.095025 17 H 5.302882 2.756766 5.916932 2.087385 1.094685 18 H 5.751041 2.593794 5.650710 2.096627 1.094711 19 C 2.694127 3.793245 1.453718 5.875307 6.461070 20 H 2.668506 4.596712 2.091081 6.636974 7.265597 21 H 3.740513 4.377891 2.000612 6.408283 6.969022 22 H 2.711586 3.270876 2.089623 5.495176 5.863188 16 17 18 19 20 16 H 0.000000 17 H 1.815727 0.000000 18 H 1.816385 1.801507 0.000000 19 C 7.502715 6.433081 6.173762 0.000000 20 H 8.311022 7.134888 7.073272 1.093834 0.000000 21 H 7.984526 7.064212 6.544904 1.094494 1.817528 22 H 6.940966 5.730326 5.533365 1.096034 1.804238 21 22 21 H 0.000000 22 H 1.814629 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 -0.979653 2.145261 -0.122665 2 6 0 -0.736147 0.902047 0.734574 3 6 0 0.797650 1.211692 0.529525 4 6 0 0.324654 2.409197 -0.294807 5 1 0 -1.912008 2.567697 -0.415653 6 1 0 -1.057864 1.015075 1.793310 7 1 0 1.302615 1.481106 1.483460 8 1 0 0.914015 3.137125 -0.801258 9 6 0 -1.288960 -0.386321 0.189866 10 6 0 1.632290 0.205877 -0.220511 11 8 0 1.835038 0.101844 -1.403732 12 8 0 -0.726746 -1.389403 -0.171057 13 8 0 2.251612 -0.597586 0.712476 14 8 0 -2.665083 -0.284619 0.193227 15 6 0 -3.400601 -1.435549 -0.303286 16 1 0 -4.440679 -1.154531 -0.107463 17 1 0 -3.202069 -1.555618 -1.373101 18 1 0 -3.105783 -2.333651 0.248880 19 6 0 3.035725 -1.705894 0.192749 20 1 0 3.863288 -1.318066 -0.408251 21 1 0 3.381468 -2.201149 1.105494 22 1 0 2.388711 -2.357724 -0.405399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4131643 0.6933179 0.5273324 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 426.6472944884 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 0.000137 0.000499 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) = -0.206669234005 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228914 0.000012184 -0.000206011 2 6 -0.000278913 0.000012668 0.000220346 3 6 0.000379724 -0.000433160 -0.000283362 4 6 -0.000111467 0.000252854 0.000047301 5 1 -0.000023103 0.000042793 0.000036539 6 1 0.000013045 0.000046998 -0.000026738 7 1 -0.000082665 0.000061348 0.000168261 8 1 0.000011888 -0.000040158 -0.000064241 9 6 -0.000515786 -0.000408783 -0.000008471 10 6 0.000310037 0.000295278 0.000487662 11 8 -0.000026775 -0.000093924 -0.000420412 12 8 0.000213184 0.000378426 -0.000044838 13 8 -0.000383152 -0.000161501 0.000084700 14 8 0.000245494 -0.000028712 -0.000051989 15 6 -0.000108091 0.000055433 0.000031077 16 1 -0.000010253 -0.000007347 0.000015447 17 1 0.000011833 -0.000009427 -0.000003481 18 1 0.000009695 0.000036025 -0.000005633 19 6 0.000133662 -0.000024798 -0.000033232 20 1 -0.000011408 0.000042915 0.000066380 21 1 0.000046799 -0.000029582 0.000013907 22 1 -0.000052662 0.000000470 -0.000023211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515786 RMS 0.000186241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426030 RMS 0.000094641 Search for a local minimum. Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -6.69D-06 DEPred=-4.26D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 2.4000D+00 9.2475D-02 Trust test= 1.57D+00 RLast= 3.08D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00164 0.00226 0.00586 0.01072 0.01104 Eigenvalues --- 0.01208 0.01433 0.01502 0.01997 0.03358 Eigenvalues --- 0.03504 0.03735 0.04231 0.04536 0.06709 Eigenvalues --- 0.06964 0.07833 0.09498 0.10271 0.10335 Eigenvalues --- 0.10955 0.10989 0.14292 0.15586 0.15996 Eigenvalues --- 0.15998 0.16000 0.16017 0.16074 0.16155 Eigenvalues --- 0.16182 0.19728 0.20257 0.24206 0.24941 Eigenvalues --- 0.25310 0.25632 0.26020 0.26850 0.29500 Eigenvalues --- 0.31603 0.31677 0.32522 0.33995 0.34056 Eigenvalues --- 0.34123 0.34204 0.34385 0.34514 0.35033 Eigenvalues --- 0.38099 0.38114 0.39315 0.39874 0.43820 Eigenvalues --- 0.45910 0.50277 0.51744 0.86858 0.98800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.21407580D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.58813 -1.33095 -0.36104 0.06300 0.04086 Iteration 1 RMS(Cart)= 0.01624376 RMS(Int)= 0.00030763 Iteration 2 RMS(Cart)= 0.00031757 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89056 -0.00015 0.00043 -0.00065 -0.00022 2.89034 R2 2.53569 -0.00010 -0.00025 -0.00011 -0.00036 2.53533 R3 2.01199 0.00001 -0.00013 0.00004 -0.00009 2.01189 R4 2.98221 0.00033 0.00078 -0.00033 0.00046 2.98267 R5 2.10193 0.00002 0.00104 0.00020 0.00125 2.10318 R6 2.84226 0.00005 -0.00038 -0.00089 -0.00127 2.84100 R7 2.88904 -0.00019 0.00118 -0.00067 0.00050 2.88954 R8 2.10224 -0.00020 -0.00060 -0.00081 -0.00141 2.10084 R9 2.84769 0.00012 0.00130 -0.00061 0.00069 2.84837 R10 2.01211 0.00000 -0.00018 0.00001 -0.00017 2.01194 R11 2.27751 0.00039 0.00038 0.00023 0.00061 2.27813 R12 2.60760 -0.00015 0.00000 -0.00001 -0.00001 2.60758 R13 2.27706 -0.00043 -0.00046 0.00013 -0.00033 2.27673 R14 2.60452 -0.00030 0.00039 -0.00030 0.00009 2.60461 R15 2.74713 0.00006 -0.00022 -0.00004 -0.00026 2.74687 R16 2.74638 0.00012 -0.00040 0.00027 -0.00013 2.74626 R17 2.06930 0.00001 -0.00006 0.00002 -0.00004 2.06926 R18 2.06866 0.00000 0.00023 0.00002 0.00025 2.06891 R19 2.06870 0.00004 0.00003 0.00007 0.00010 2.06880 R20 2.06705 0.00001 0.00042 0.00015 0.00057 2.06762 R21 2.06829 -0.00001 0.00001 -0.00009 -0.00009 2.06821 R22 2.07120 0.00002 -0.00010 -0.00002 -0.00012 2.07108 A1 1.64790 0.00011 0.00007 -0.00001 0.00006 1.64796 A2 2.23458 -0.00008 -0.00065 -0.00019 -0.00084 2.23374 A3 2.40070 -0.00003 0.00057 0.00021 0.00078 2.40148 A4 1.49315 -0.00012 0.00016 0.00001 0.00016 1.49332 A5 1.98756 0.00003 -0.00337 -0.00096 -0.00432 1.98324 A6 2.02054 0.00008 0.00319 0.00115 0.00433 2.02487 A7 1.96584 0.00000 -0.00113 -0.00081 -0.00195 1.96390 A8 2.06945 0.00015 0.00141 0.00083 0.00223 2.07167 A9 1.90229 -0.00012 -0.00036 -0.00022 -0.00057 1.90172 A10 1.49377 -0.00004 -0.00048 0.00004 -0.00044 1.49333 A11 1.95764 0.00001 0.00055 0.00093 0.00148 1.95913 A12 2.06238 0.00002 -0.00044 -0.00097 -0.00143 2.06095 A13 1.99665 0.00003 0.00301 0.00071 0.00372 2.00038 A14 2.01064 -0.00003 -0.00322 -0.00097 -0.00420 2.00645 A15 1.91456 0.00000 0.00052 0.00024 0.00078 1.91534 A16 1.64837 0.00005 0.00023 -0.00003 0.00021 1.64857 A17 2.39430 -0.00001 0.00042 0.00024 0.00066 2.39496 A18 2.24045 -0.00003 -0.00067 -0.00019 -0.00086 2.23959 A19 2.27829 -0.00006 0.00028 -0.00066 -0.00038 2.27792 A20 1.87814 0.00001 0.00067 0.00012 0.00079 1.87894 A21 2.12620 0.00004 -0.00094 0.00050 -0.00044 2.12576 A22 2.26473 0.00003 0.00086 -0.00032 0.00055 2.26527 A23 1.87660 -0.00014 0.00028 -0.00053 -0.00025 1.87635 A24 2.13978 0.00011 -0.00111 0.00080 -0.00032 2.13947 A25 2.03175 -0.00002 -0.00013 0.00000 -0.00013 2.03162 A26 2.03255 0.00009 -0.00033 0.00038 0.00005 2.03260 A27 1.78889 0.00001 -0.00015 0.00011 -0.00005 1.78884 A28 1.90599 -0.00003 0.00037 -0.00005 0.00031 1.90631 A29 1.91886 0.00002 0.00017 0.00004 0.00022 1.91908 A30 1.95538 0.00000 0.00010 -0.00002 0.00008 1.95546 A31 1.95642 0.00001 0.00029 0.00013 0.00042 1.95684 A32 1.93276 0.00000 -0.00071 -0.00018 -0.00089 1.93187 A33 1.91156 0.00009 0.00176 0.00128 0.00303 1.91459 A34 1.78976 0.00002 0.00015 0.00001 0.00016 1.78992 A35 1.90722 -0.00010 -0.00100 -0.00152 -0.00252 1.90469 A36 1.96021 -0.00002 -0.00026 0.00005 -0.00021 1.96000 A37 1.93653 -0.00002 -0.00123 -0.00018 -0.00140 1.93512 A38 1.95248 0.00002 0.00072 0.00035 0.00107 1.95355 D1 -0.00163 0.00003 -0.00256 0.00103 -0.00153 -0.00316 D2 1.96730 -0.00002 -0.00408 0.00004 -0.00403 1.96328 D3 -2.09037 -0.00009 -0.00481 -0.00012 -0.00494 -2.09531 D4 -3.13884 0.00003 -0.00174 -0.00034 -0.00208 -3.14092 D5 -1.16990 -0.00002 -0.00326 -0.00133 -0.00458 -1.17448 D6 1.05561 -0.00010 -0.00400 -0.00149 -0.00549 1.05011 D7 0.00169 -0.00003 0.00264 -0.00106 0.00158 0.00327 D8 3.13040 0.00003 0.00114 0.00090 0.00204 3.13244 D9 3.13816 -0.00003 0.00168 0.00054 0.00222 3.14038 D10 -0.01632 0.00003 0.00018 0.00250 0.00268 -0.01364 D11 0.00143 -0.00003 0.00225 -0.00090 0.00134 0.00278 D12 2.00122 -0.00001 0.00537 -0.00002 0.00535 2.00657 D13 -2.02843 0.00002 0.00629 0.00037 0.00666 -2.02177 D14 -1.98905 -0.00001 0.00596 0.00022 0.00617 -1.98288 D15 0.01074 0.00001 0.00908 0.00110 0.01018 0.02092 D16 2.26428 0.00004 0.01000 0.00149 0.01148 2.27576 D17 2.04363 0.00002 0.00629 0.00058 0.00687 2.05050 D18 -2.23977 0.00004 0.00940 0.00147 0.01088 -2.22889 D19 0.01377 0.00007 0.01033 0.00186 0.01219 0.02596 D20 2.02508 0.00008 -0.00140 0.00793 0.00653 2.03161 D21 -1.15231 0.00000 -0.00080 0.00667 0.00587 -1.14644 D22 0.28873 0.00010 -0.00443 0.00671 0.00227 0.29100 D23 -2.88866 0.00002 -0.00383 0.00545 0.00161 -2.88706 D24 -1.99080 0.00008 -0.00372 0.00736 0.00365 -1.98716 D25 1.11499 -0.00001 -0.00312 0.00611 0.00299 1.11798 D26 -0.00163 0.00003 -0.00256 0.00103 -0.00153 -0.00317 D27 -3.13206 -0.00002 -0.00127 -0.00068 -0.00195 -3.13400 D28 -1.96276 0.00003 -0.00326 -0.00009 -0.00335 -1.96611 D29 1.19000 -0.00002 -0.00197 -0.00179 -0.00377 1.18623 D30 2.07771 0.00004 -0.00387 -0.00020 -0.00406 2.07364 D31 -1.05272 -0.00002 -0.00258 -0.00191 -0.00448 -1.05720 D32 1.52991 0.00000 -0.00293 -0.00031 -0.00323 1.52667 D33 -1.68080 -0.00003 -0.00249 -0.00105 -0.00353 -1.68432 D34 -0.19702 0.00005 -0.00008 0.00079 0.00070 -0.19633 D35 2.87546 0.00002 0.00037 0.00005 0.00040 2.87586 D36 -2.47988 0.00003 -0.00200 0.00041 -0.00160 -2.48147 D37 0.59260 0.00000 -0.00156 -0.00033 -0.00189 0.59071 D38 3.13934 0.00001 -0.00079 0.00031 -0.00049 3.13886 D39 -0.03427 -0.00006 -0.00024 -0.00084 -0.00108 -0.03535 D40 3.06617 0.00000 -0.00293 -0.00114 -0.00407 3.06210 D41 -0.13848 -0.00003 -0.00244 -0.00186 -0.00430 -0.14278 D42 1.09411 -0.00012 -0.02436 -0.02088 -0.04524 1.04887 D43 -3.10439 -0.00008 -0.02377 -0.02024 -0.04401 3.13479 D44 -1.03056 -0.00009 -0.02332 -0.02051 -0.04382 -1.07438 D45 3.04737 0.00002 0.00124 0.00134 0.00259 3.04995 D46 -1.15966 0.00001 0.00144 0.00135 0.00279 -1.15687 D47 0.96419 0.00000 0.00091 0.00112 0.00203 0.96622 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.078448 0.001800 NO RMS Displacement 0.016259 0.001200 NO Predicted change in Energy=-9.654709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907404 -2.070016 0.047590 2 6 0 -0.648273 -0.809857 -0.779592 3 6 0 0.881110 -1.105635 -0.525183 4 6 0 0.392836 -2.323427 0.260092 5 1 0 -1.844981 -2.506118 0.301047 6 1 0 -0.930096 -0.913863 -1.851239 7 1 0 1.424899 -1.347746 -1.464111 8 1 0 0.972933 -3.054325 0.772739 9 6 0 -1.236343 0.464756 -0.241337 10 6 0 1.672999 -0.106200 0.278545 11 8 0 1.827901 -0.024674 1.470554 12 8 0 -0.699769 1.471571 0.148176 13 8 0 2.318749 0.723885 -0.612337 14 8 0 -2.610157 0.346067 -0.292336 15 6 0 -3.376630 1.482167 0.191142 16 1 0 -4.406015 1.189180 -0.040287 17 1 0 -3.213783 1.594908 1.267894 18 1 0 -3.076477 2.389702 -0.342520 19 6 0 3.063476 1.832871 -0.039255 20 1 0 3.842775 1.449142 0.626012 21 1 0 3.478349 2.323849 -0.925052 22 1 0 2.372356 2.486485 0.505070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529503 0.000000 3 C 2.111132 1.578360 0.000000 4 C 1.341640 2.110864 1.529079 0.000000 5 H 1.064648 2.340340 3.174205 2.245636 0.000000 6 H 2.223231 1.112955 2.252924 2.862645 2.829245 7 H 2.871680 2.248541 1.111715 2.233826 3.892264 8 H 2.242848 3.174220 2.343165 1.064674 2.909237 9 C 2.572305 1.503390 2.651472 3.267969 3.080700 10 C 3.250906 2.646335 1.507295 2.560323 4.258673 11 O 3.700019 3.436729 2.459239 2.967978 4.584252 12 O 3.549094 2.463395 3.097512 3.950737 4.142088 13 O 4.318501 3.344183 2.328422 3.708960 5.348256 14 O 2.975295 2.328641 3.788219 4.055780 3.012069 15 C 4.328475 3.693187 5.033705 5.356882 4.273693 16 H 4.782297 4.320109 5.784028 5.954629 4.508950 17 H 4.498911 4.069021 5.222663 5.420030 4.430218 18 H 4.974551 4.040344 5.283298 5.883270 5.089187 19 C 5.568479 4.616188 3.692380 4.949418 6.560151 20 H 5.939970 5.219992 4.077205 5.125256 6.935435 21 H 6.283861 5.183655 4.320522 5.702818 7.291759 22 H 5.632744 4.651927 4.023501 5.207088 6.538626 6 7 8 9 10 6 H 0.000000 7 H 2.425721 0.000000 8 H 3.884373 2.849592 0.000000 9 C 2.141533 3.444206 4.277053 0.000000 10 C 3.458960 2.154029 3.070139 3.010073 0.000000 11 O 4.408119 3.244254 3.224391 3.543967 1.204793 12 O 3.121058 3.881009 4.865361 1.205532 2.852435 13 O 3.843448 2.411669 4.243174 3.583779 1.378298 14 O 2.615379 4.530313 5.053275 1.379874 4.344638 15 C 3.987206 5.814031 6.311633 2.408940 5.294271 16 H 4.447960 6.516351 6.899378 3.257611 6.223670 17 H 4.608487 6.135180 6.276076 2.732268 5.268132 18 H 4.218617 5.957254 6.875969 2.664910 5.401182 19 C 5.174597 3.851166 5.377210 4.516749 2.407160 20 H 5.873744 4.247037 5.342165 5.245832 2.692165 21 H 5.547521 4.241209 6.171252 5.113904 3.257772 22 H 5.293462 4.413239 5.721066 4.203239 2.694889 11 12 13 14 15 11 O 0.000000 12 O 3.221265 0.000000 13 O 2.267092 3.201385 0.000000 14 O 4.789738 2.260618 4.953712 0.000000 15 C 5.567280 2.677227 5.801544 1.453257 0.000000 16 H 6.528230 3.721763 6.765071 1.999868 1.095004 17 H 5.299311 2.754858 5.907864 2.087651 1.094818 18 H 5.759286 2.594703 5.652982 2.096763 1.094764 19 C 2.693815 3.785192 1.453579 5.870668 6.453761 20 H 2.635356 4.567663 2.093361 6.610634 7.232566 21 H 3.738779 4.397143 2.000587 6.432873 6.996074 22 H 2.744906 3.255054 2.087637 5.481120 5.844488 16 17 18 19 20 16 H 0.000000 17 H 1.815866 0.000000 18 H 1.816665 1.801107 0.000000 19 C 7.497175 6.416326 6.172604 0.000000 20 H 8.279739 7.087191 7.049735 1.094137 0.000000 21 H 8.014579 7.079901 6.580989 1.094448 1.817614 22 H 6.922913 5.708043 5.515211 1.095968 1.803564 21 22 21 H 0.000000 22 H 1.815192 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 -0.973920 2.147004 -0.125983 2 6 0 -0.736081 0.903616 0.732386 3 6 0 0.799362 1.210918 0.534390 4 6 0 0.331300 2.410275 -0.290562 5 1 0 -1.904723 2.569070 -0.424217 6 1 0 -1.061762 1.022619 1.789950 7 1 0 1.302587 1.474329 1.490052 8 1 0 0.924443 3.138459 -0.792020 9 6 0 -1.289670 -0.385848 0.192940 10 6 0 1.632564 0.206426 -0.219737 11 8 0 1.836055 0.106571 -1.403015 12 8 0 -0.728149 -1.393430 -0.157462 13 8 0 2.249969 -0.601901 0.710383 14 8 0 -2.665507 -0.280556 0.186846 15 6 0 -3.400889 -1.432466 -0.307394 16 1 0 -4.441534 -1.146323 -0.122425 17 1 0 -3.193792 -1.561520 -1.374671 18 1 0 -3.113671 -2.327785 0.253334 19 6 0 3.027834 -1.712551 0.186672 20 1 0 3.829506 -1.331958 -0.453335 21 1 0 3.411484 -2.184312 1.096656 22 1 0 2.365519 -2.382305 -0.373609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4113347 0.6941673 0.5273815 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 426.6539066578 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 0.000035 0.000708 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) = -0.206682274514 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023620 0.000214705 -0.000034335 2 6 -0.000180927 -0.000365397 -0.000416386 3 6 0.000125016 -0.000205834 0.000423441 4 6 0.000121747 0.000134147 -0.000204615 5 1 -0.000028633 -0.000032064 0.000059281 6 1 0.000067689 0.000226747 0.000055378 7 1 -0.000029394 -0.000088777 0.000037351 8 1 -0.000007911 -0.000085536 -0.000007138 9 6 -0.000347286 0.000045947 0.000343005 10 6 0.000355092 0.000453581 -0.000105993 11 8 -0.000089079 -0.000113247 -0.000098987 12 8 0.000041587 0.000023236 -0.000142435 13 8 -0.000394733 -0.000234709 0.000110660 14 8 0.000286777 -0.000092600 -0.000050792 15 6 -0.000079886 0.000150246 0.000113591 16 1 -0.000010315 0.000002182 0.000006189 17 1 -0.000003818 -0.000056261 -0.000045143 18 1 -0.000005166 -0.000010469 -0.000042113 19 6 0.000276711 0.000013999 0.000079759 20 1 -0.000039246 0.000010155 -0.000017571 21 1 0.000017048 -0.000006178 0.000028324 22 1 -0.000098894 0.000016129 -0.000091471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453581 RMS 0.000169146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303750 RMS 0.000075672 Search for a local minimum. Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.30D-05 DEPred=-9.65D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5203D-01 Trust test= 1.35D+00 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00125 0.00189 0.00530 0.01072 0.01120 Eigenvalues --- 0.01232 0.01427 0.01494 0.01969 0.03471 Eigenvalues --- 0.03519 0.03636 0.04206 0.05668 0.06857 Eigenvalues --- 0.07006 0.07842 0.09501 0.10282 0.10344 Eigenvalues --- 0.10946 0.11013 0.14076 0.15538 0.15995 Eigenvalues --- 0.15997 0.16003 0.16020 0.16046 0.16140 Eigenvalues --- 0.16459 0.19719 0.20350 0.23461 0.24999 Eigenvalues --- 0.25283 0.25543 0.26116 0.26877 0.29560 Eigenvalues --- 0.31535 0.31996 0.32637 0.34002 0.34066 Eigenvalues --- 0.34096 0.34229 0.34384 0.34509 0.34996 Eigenvalues --- 0.38099 0.38147 0.39028 0.39974 0.42558 Eigenvalues --- 0.45790 0.49813 0.51727 0.87148 0.98048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.73450608D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54310 -0.27121 -0.44413 0.11752 0.05472 Iteration 1 RMS(Cart)= 0.02009891 RMS(Int)= 0.00047725 Iteration 2 RMS(Cart)= 0.00049406 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89034 -0.00013 -0.00051 0.00023 -0.00028 2.89006 R2 2.53533 0.00005 -0.00033 0.00025 -0.00009 2.53524 R3 2.01189 0.00005 -0.00002 0.00012 0.00010 2.01199 R4 2.98267 0.00022 0.00127 0.00013 0.00141 2.98407 R5 2.10318 -0.00009 0.00058 0.00018 0.00076 2.10394 R6 2.84100 0.00016 -0.00039 0.00017 -0.00022 2.84078 R7 2.88954 -0.00018 -0.00009 0.00014 0.00005 2.88959 R8 2.10084 -0.00003 -0.00104 -0.00024 -0.00129 2.09955 R9 2.84837 0.00006 0.00077 0.00045 0.00122 2.84959 R10 2.01194 0.00005 -0.00005 0.00007 0.00002 2.01196 R11 2.27813 -0.00001 0.00064 -0.00012 0.00051 2.27864 R12 2.60758 -0.00019 -0.00042 -0.00022 -0.00064 2.60695 R13 2.27673 -0.00012 -0.00051 0.00003 -0.00048 2.27624 R14 2.60461 -0.00030 -0.00043 -0.00025 -0.00068 2.60393 R15 2.74687 0.00011 0.00004 0.00004 0.00009 2.74695 R16 2.74626 0.00013 0.00011 0.00009 0.00019 2.74645 R17 2.06926 0.00001 -0.00002 -0.00003 -0.00005 2.06921 R18 2.06891 -0.00005 0.00011 -0.00002 0.00009 2.06900 R19 2.06880 0.00001 0.00011 -0.00003 0.00008 2.06888 R20 2.06762 -0.00004 0.00028 0.00009 0.00036 2.06798 R21 2.06821 -0.00002 -0.00006 -0.00008 -0.00014 2.06807 R22 2.07108 0.00003 0.00000 -0.00002 -0.00001 2.07107 A1 1.64796 0.00004 0.00025 0.00007 0.00033 1.64829 A2 2.23374 0.00002 -0.00061 0.00001 -0.00060 2.23314 A3 2.40148 -0.00006 0.00036 -0.00009 0.00027 2.40175 A4 1.49332 -0.00006 -0.00012 -0.00009 -0.00021 1.49310 A5 1.98324 0.00009 -0.00145 0.00011 -0.00135 1.98189 A6 2.02487 -0.00002 0.00194 0.00105 0.00298 2.02785 A7 1.96390 0.00005 -0.00094 -0.00040 -0.00134 1.96256 A8 2.07167 0.00003 0.00134 -0.00035 0.00098 2.07265 A9 1.90172 -0.00006 -0.00069 -0.00025 -0.00093 1.90079 A10 1.49333 -0.00001 -0.00046 0.00014 -0.00032 1.49301 A11 1.95913 -0.00001 0.00072 0.00059 0.00132 1.96045 A12 2.06095 -0.00001 -0.00125 -0.00123 -0.00249 2.05846 A13 2.00038 -0.00006 0.00179 0.00027 0.00206 2.00244 A14 2.00645 0.00010 -0.00144 -0.00010 -0.00155 2.00490 A15 1.91534 -0.00002 0.00051 0.00028 0.00080 1.91614 A16 1.64857 0.00003 0.00031 -0.00013 0.00019 1.64876 A17 2.39496 -0.00006 0.00022 0.00001 0.00022 2.39518 A18 2.23959 0.00003 -0.00053 0.00013 -0.00040 2.23918 A19 2.27792 -0.00004 -0.00038 -0.00078 -0.00115 2.27676 A20 1.87894 -0.00005 0.00045 0.00049 0.00094 1.87988 A21 2.12576 0.00009 -0.00011 0.00025 0.00014 2.12590 A22 2.26527 -0.00008 0.00006 -0.00016 -0.00010 2.26517 A23 1.87635 -0.00013 -0.00039 -0.00004 -0.00043 1.87591 A24 2.13947 0.00021 0.00031 0.00024 0.00055 2.14002 A25 2.03162 0.00006 -0.00007 0.00029 0.00022 2.03184 A26 2.03260 0.00006 0.00021 -0.00005 0.00016 2.03276 A27 1.78884 0.00001 -0.00005 -0.00004 -0.00009 1.78876 A28 1.90631 -0.00006 0.00000 -0.00005 -0.00005 1.90626 A29 1.91908 -0.00002 0.00014 -0.00017 -0.00003 1.91905 A30 1.95546 0.00000 0.00002 0.00005 0.00006 1.95552 A31 1.95684 0.00000 0.00031 0.00009 0.00040 1.95724 A32 1.93187 0.00006 -0.00039 0.00009 -0.00029 1.93157 A33 1.91459 0.00003 0.00171 0.00107 0.00278 1.91737 A34 1.78992 0.00004 0.00016 0.00021 0.00036 1.79029 A35 1.90469 -0.00015 -0.00152 -0.00156 -0.00308 1.90161 A36 1.96000 0.00000 -0.00007 -0.00002 -0.00010 1.95990 A37 1.93512 0.00008 -0.00073 0.00009 -0.00064 1.93449 A38 1.95355 -0.00001 0.00053 0.00019 0.00072 1.95427 D1 -0.00316 -0.00005 -0.00090 -0.00084 -0.00175 -0.00491 D2 1.96328 -0.00002 -0.00213 -0.00131 -0.00344 1.95984 D3 -2.09531 -0.00005 -0.00272 -0.00060 -0.00332 -2.09863 D4 -3.14092 -0.00002 -0.00128 -0.00131 -0.00258 3.13968 D5 -1.17448 0.00001 -0.00251 -0.00178 -0.00428 -1.17876 D6 1.05011 -0.00002 -0.00309 -0.00106 -0.00415 1.04596 D7 0.00327 0.00005 0.00093 0.00087 0.00181 0.00507 D8 3.13244 0.00003 0.00158 0.00127 0.00285 3.13529 D9 3.14038 0.00002 0.00136 0.00142 0.00278 -3.14003 D10 -0.01364 -0.00001 0.00201 0.00181 0.00383 -0.00981 D11 0.00278 0.00004 0.00079 0.00074 0.00153 0.00431 D12 2.00657 -0.00002 0.00262 0.00115 0.00378 2.01035 D13 -2.02177 -0.00006 0.00292 0.00099 0.00391 -2.01785 D14 -1.98288 -0.00003 0.00252 0.00070 0.00322 -1.97966 D15 0.02092 -0.00009 0.00434 0.00111 0.00546 0.02638 D16 2.27576 -0.00014 0.00465 0.00095 0.00560 2.28136 D17 2.05050 -0.00001 0.00322 0.00183 0.00505 2.05556 D18 -2.22889 -0.00008 0.00505 0.00224 0.00730 -2.22159 D19 0.02596 -0.00012 0.00535 0.00208 0.00743 0.03339 D20 2.03161 0.00003 0.00456 0.01068 0.01524 2.04686 D21 -1.14644 -0.00003 0.00334 0.00949 0.01284 -1.13360 D22 0.29100 0.00010 0.00270 0.01033 0.01303 0.30403 D23 -2.88706 0.00004 0.00148 0.00914 0.01062 -2.87644 D24 -1.98716 0.00007 0.00354 0.01149 0.01503 -1.97212 D25 1.11798 0.00001 0.00232 0.01030 0.01263 1.13060 D26 -0.00317 -0.00005 -0.00090 -0.00084 -0.00175 -0.00491 D27 -3.13400 -0.00003 -0.00148 -0.00119 -0.00266 -3.13667 D28 -1.96611 -0.00003 -0.00168 -0.00159 -0.00328 -1.96939 D29 1.18623 -0.00001 -0.00226 -0.00194 -0.00419 1.18204 D30 2.07364 -0.00005 -0.00277 -0.00216 -0.00494 2.06871 D31 -1.05720 -0.00003 -0.00335 -0.00251 -0.00585 -1.06305 D32 1.52667 0.00002 0.00003 -0.00966 -0.00962 1.51705 D33 -1.68432 -0.00001 -0.00026 -0.00917 -0.00943 -1.69376 D34 -0.19633 -0.00002 0.00219 -0.00909 -0.00691 -0.20323 D35 2.87586 -0.00005 0.00190 -0.00861 -0.00672 2.86915 D36 -2.48147 -0.00001 0.00045 -0.00964 -0.00919 -2.49066 D37 0.59071 -0.00004 0.00016 -0.00916 -0.00900 0.58171 D38 3.13886 0.00002 -0.00113 0.00077 -0.00036 3.13850 D39 -0.03535 -0.00004 -0.00224 -0.00031 -0.00255 -0.03790 D40 3.06210 0.00002 -0.00385 -0.00032 -0.00417 3.05793 D41 -0.14278 -0.00003 -0.00413 0.00010 -0.00402 -0.14680 D42 1.04887 -0.00009 -0.02536 -0.02057 -0.04593 1.00294 D43 3.13479 -0.00005 -0.02458 -0.02000 -0.04457 3.09021 D44 -1.07438 -0.00012 -0.02457 -0.02037 -0.04493 -1.11932 D45 3.04995 0.00001 0.00168 0.00115 0.00283 3.05279 D46 -1.15687 -0.00001 0.00168 0.00117 0.00284 -1.15403 D47 0.96622 0.00002 0.00128 0.00115 0.00243 0.96865 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.090104 0.001800 NO RMS Displacement 0.020139 0.001200 NO Predicted change in Energy=-6.616840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906314 -2.069680 0.045306 2 6 0 -0.648957 -0.809680 -0.782394 3 6 0 0.881574 -1.105378 -0.530184 4 6 0 0.394261 -2.324314 0.253965 5 1 0 -1.843750 -2.504388 0.301879 6 1 0 -0.931479 -0.915933 -1.854057 7 1 0 1.425663 -1.343800 -1.469076 8 1 0 0.975430 -3.056880 0.763020 9 6 0 -1.236548 0.466624 -0.247963 10 6 0 1.670632 -0.105757 0.277295 11 8 0 1.817523 -0.022354 1.469928 12 8 0 -0.698816 1.479198 0.125537 13 8 0 2.323731 0.720719 -0.611027 14 8 0 -2.610103 0.343072 -0.282724 15 6 0 -3.375219 1.480250 0.200675 16 1 0 -4.406208 1.180613 -0.014400 17 1 0 -3.198550 1.603453 1.274146 18 1 0 -3.085918 2.384291 -0.344867 19 6 0 3.062919 1.832584 -0.036240 20 1 0 3.806364 1.457294 0.673693 21 1 0 3.523892 2.292374 -0.915872 22 1 0 2.358330 2.510412 0.458972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529353 0.000000 3 C 2.111305 1.579104 0.000000 4 C 1.341592 2.111032 1.529107 0.000000 5 H 1.064700 2.339917 3.174420 2.245755 0.000000 6 H 2.222464 1.113359 2.252929 2.860922 2.829043 7 H 2.873738 2.249636 1.111034 2.234741 3.895164 8 H 2.242908 3.174404 2.342978 1.064682 2.909583 9 C 2.574471 1.503275 2.652788 3.271209 3.081872 10 C 3.248301 2.645551 1.507938 2.559621 4.254987 11 O 3.693288 3.431670 2.459551 2.967029 4.574904 12 O 3.555845 2.462883 3.099619 3.959548 4.148606 13 O 4.318598 3.347889 2.328300 3.707194 5.348140 14 O 2.971847 2.329077 3.788278 4.053292 3.006174 15 C 4.326851 3.693604 5.033877 5.355980 4.270010 16 H 4.776739 4.320651 5.783808 5.949877 4.499496 17 H 4.500701 4.068538 5.219271 5.420001 4.433413 18 H 4.974010 4.041246 5.287072 5.885678 5.085317 19 C 5.566788 4.616961 3.692407 4.948309 6.557366 20 H 5.919777 5.206655 4.070751 5.110693 6.910642 21 H 6.291113 5.201271 4.321496 5.698853 7.300919 22 H 5.639704 4.648417 4.029042 5.222468 6.544492 6 7 8 9 10 6 H 0.000000 7 H 2.426396 0.000000 8 H 3.881887 2.849492 0.000000 9 C 2.141044 3.443272 4.281357 0.000000 10 C 3.459772 2.154662 3.070563 3.009188 0.000000 11 O 4.405039 3.246154 3.227567 3.538022 1.204536 12 O 3.116020 3.876277 4.877037 1.205804 2.854716 13 O 3.849694 2.409359 4.239832 3.587752 1.377939 14 O 2.621442 4.532149 5.050672 1.379538 4.340479 15 C 3.991927 5.814791 6.311095 2.408864 5.289793 16 H 4.455737 6.519162 6.893675 3.257465 6.218346 17 H 4.612220 6.131469 6.277106 2.731052 5.255859 18 H 4.220278 5.959604 6.879557 2.665897 5.404831 19 C 5.178226 3.850071 5.376178 4.516203 2.407059 20 H 5.871021 4.255036 5.329159 5.221288 2.676119 21 H 5.569897 4.234426 6.158560 5.142106 3.257185 22 H 5.283255 4.409329 5.744528 4.195233 2.711140 11 12 13 14 15 11 O 0.000000 12 O 3.223974 0.000000 13 O 2.266887 3.202125 0.000000 14 O 4.775897 2.260636 4.959144 0.000000 15 C 5.552782 2.677457 5.806356 1.453359 0.000000 16 H 6.510391 3.722028 6.771968 1.999867 1.094979 17 H 5.276606 2.753800 5.901583 2.087744 1.094866 18 H 5.755793 2.595906 5.665917 2.096864 1.094806 19 C 2.694504 3.781759 1.453625 5.870483 6.452123 20 H 2.603621 4.538459 2.095532 6.582346 7.197181 21 H 3.736537 4.424596 2.000855 6.467344 7.035905 22 H 2.780182 3.243567 2.085449 5.471088 5.831084 16 17 18 19 20 16 H 0.000000 17 H 1.815925 0.000000 18 H 1.816925 1.800999 0.000000 19 C 7.497560 6.401219 6.181248 0.000000 20 H 8.245992 7.032122 7.028538 1.094330 0.000000 21 H 8.058235 7.103662 6.635064 1.094375 1.817654 22 H 6.910241 5.689113 5.504716 1.095961 1.803321 21 22 21 H 0.000000 22 H 1.815563 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 -0.973253 2.146547 -0.127322 2 6 0 -0.735898 0.904649 0.733069 3 6 0 0.800298 1.212026 0.535097 4 6 0 0.331881 2.411207 -0.289959 5 1 0 -1.904230 2.566478 -0.428196 6 1 0 -1.061119 1.027380 1.790773 7 1 0 1.304888 1.473302 1.489833 8 1 0 0.925173 3.140543 -0.789582 9 6 0 -1.289423 -0.387376 0.200046 10 6 0 1.630216 0.206345 -0.222345 11 8 0 1.824415 0.102808 -1.406606 12 8 0 -0.727454 -1.400787 -0.133350 13 8 0 2.256305 -0.596797 0.705929 14 8 0 -2.664449 -0.277881 0.179071 15 6 0 -3.398734 -1.431777 -0.312459 16 1 0 -4.440271 -1.139296 -0.143247 17 1 0 -3.179041 -1.572617 -1.375770 18 1 0 -3.121981 -2.322593 0.260651 19 6 0 3.028421 -1.710992 0.181112 20 1 0 3.795263 -1.340778 -0.506241 21 1 0 3.459229 -2.149739 1.086408 22 1 0 2.350502 -2.405209 -0.328416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4106041 0.6947578 0.5276143 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 426.6718518501 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000790 -0.000551 -0.000135 Ang= 0.11 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) = -0.206694363015 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078999 0.000294603 0.000015587 2 6 0.000074291 -0.000507506 -0.000640986 3 6 -0.000210083 0.000163784 0.000857581 4 6 0.000211184 0.000118222 -0.000307196 5 1 -0.000003162 -0.000072373 0.000042069 6 1 0.000089939 0.000270140 0.000172288 7 1 0.000029820 -0.000169666 -0.000119827 8 1 -0.000040433 -0.000064166 0.000033453 9 6 -0.000018866 0.000286247 0.000393771 10 6 0.000132402 0.000130769 -0.000649960 11 8 -0.000057057 -0.000074619 0.000368003 12 8 -0.000112650 -0.000230750 -0.000178511 13 8 -0.000270007 -0.000109360 0.000016769 14 8 0.000163830 -0.000137119 0.000004969 15 6 -0.000012007 0.000166409 0.000124479 16 1 -0.000010516 0.000011228 -0.000004909 17 1 -0.000018683 -0.000063982 -0.000053188 18 1 -0.000022163 -0.000045895 -0.000050401 19 6 0.000278429 0.000026260 0.000132661 20 1 -0.000035233 -0.000015495 -0.000056395 21 1 0.000004616 0.000008613 0.000028623 22 1 -0.000094653 0.000014658 -0.000128881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857581 RMS 0.000218317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352241 RMS 0.000088882 Search for a local minimum. Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.21D-05 DEPred=-6.62D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 9.04D-02 DXNew= 2.4000D+00 2.7130D-01 Trust test= 1.83D+00 RLast= 9.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00053 0.00186 0.00520 0.01072 0.01143 Eigenvalues --- 0.01293 0.01430 0.01521 0.01941 0.03412 Eigenvalues --- 0.03517 0.03670 0.04202 0.05927 0.06701 Eigenvalues --- 0.06877 0.07863 0.09720 0.10304 0.10389 Eigenvalues --- 0.10948 0.11009 0.14329 0.15568 0.15974 Eigenvalues --- 0.15997 0.16006 0.16015 0.16027 0.16137 Eigenvalues --- 0.16780 0.19883 0.20334 0.22695 0.24964 Eigenvalues --- 0.25219 0.25551 0.25997 0.26865 0.29239 Eigenvalues --- 0.31482 0.32379 0.33617 0.34002 0.34066 Eigenvalues --- 0.34087 0.34287 0.34368 0.34501 0.35175 Eigenvalues --- 0.38094 0.38110 0.38692 0.40186 0.42517 Eigenvalues --- 0.45570 0.51287 0.53491 0.87303 1.10657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.14099364D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.81463 -1.81749 -0.70144 0.79556 -0.09126 Iteration 1 RMS(Cart)= 0.04941904 RMS(Int)= 0.00275639 Iteration 2 RMS(Cart)= 0.00294443 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89006 -0.00016 -0.00049 -0.00043 -0.00091 2.88915 R2 2.53524 0.00003 0.00000 -0.00027 -0.00027 2.53497 R3 2.01199 0.00004 0.00023 -0.00006 0.00018 2.01217 R4 2.98407 -0.00006 0.00214 -0.00059 0.00156 2.98563 R5 2.10394 -0.00021 0.00102 -0.00012 0.00090 2.10484 R6 2.84078 0.00008 -0.00023 -0.00026 -0.00049 2.84029 R7 2.88959 -0.00021 -0.00007 -0.00017 -0.00023 2.88936 R8 2.09955 0.00015 -0.00207 0.00030 -0.00177 2.09778 R9 2.84959 -0.00019 0.00189 -0.00021 0.00168 2.85127 R10 2.01196 0.00004 0.00008 -0.00012 -0.00004 2.01192 R11 2.27864 -0.00030 0.00071 0.00016 0.00087 2.27951 R12 2.60695 -0.00009 -0.00119 0.00001 -0.00118 2.60577 R13 2.27624 0.00035 -0.00071 0.00023 -0.00048 2.27576 R14 2.60393 -0.00010 -0.00128 -0.00003 -0.00130 2.60263 R15 2.74695 0.00009 0.00025 0.00011 0.00036 2.74731 R16 2.74645 0.00009 0.00043 -0.00001 0.00042 2.74687 R17 2.06921 0.00001 -0.00008 -0.00001 -0.00009 2.06912 R18 2.06900 -0.00006 0.00011 0.00000 0.00011 2.06910 R19 2.06888 -0.00002 0.00011 -0.00005 0.00005 2.06894 R20 2.06798 -0.00006 0.00054 0.00019 0.00072 2.06871 R21 2.06807 -0.00002 -0.00025 -0.00003 -0.00028 2.06779 R22 2.07107 0.00001 0.00000 -0.00006 -0.00006 2.07101 A1 1.64829 -0.00003 0.00050 -0.00010 0.00041 1.64869 A2 2.23314 0.00009 -0.00083 0.00010 -0.00074 2.23240 A3 2.40175 -0.00006 0.00034 0.00000 0.00034 2.40209 A4 1.49310 0.00001 -0.00036 0.00018 -0.00018 1.49292 A5 1.98189 0.00009 -0.00158 -0.00013 -0.00171 1.98018 A6 2.02785 -0.00009 0.00472 0.00032 0.00504 2.03288 A7 1.96256 0.00006 -0.00213 0.00034 -0.00179 1.96076 A8 2.07265 -0.00004 0.00101 -0.00018 0.00082 2.07347 A9 1.90079 -0.00002 -0.00144 -0.00038 -0.00182 1.89896 A10 1.49301 0.00001 -0.00041 -0.00008 -0.00050 1.49251 A11 1.96045 -0.00003 0.00228 0.00007 0.00235 1.96279 A12 2.05846 0.00003 -0.00466 -0.00029 -0.00496 2.05351 A13 2.00244 -0.00008 0.00309 -0.00021 0.00288 2.00532 A14 2.00490 0.00011 -0.00201 0.00015 -0.00188 2.00302 A15 1.91614 -0.00003 0.00139 0.00026 0.00166 1.91780 A16 1.64876 0.00001 0.00024 0.00000 0.00025 1.64901 A17 2.39518 -0.00008 0.00028 -0.00017 0.00010 2.39528 A18 2.23918 0.00007 -0.00049 0.00017 -0.00032 2.23886 A19 2.27676 0.00002 -0.00243 -0.00033 -0.00276 2.27400 A20 1.87988 -0.00010 0.00168 0.00018 0.00185 1.88173 A21 2.12590 0.00008 0.00060 0.00014 0.00073 2.12664 A22 2.26517 -0.00010 -0.00049 -0.00005 -0.00054 2.26463 A23 1.87591 -0.00011 -0.00068 0.00000 -0.00068 1.87523 A24 2.14002 0.00021 0.00119 0.00010 0.00129 2.14130 A25 2.03184 0.00011 0.00049 0.00042 0.00091 2.03274 A26 2.03276 0.00001 0.00030 -0.00022 0.00009 2.03285 A27 1.78876 0.00001 -0.00015 -0.00010 -0.00026 1.78850 A28 1.90626 -0.00004 -0.00019 0.00018 -0.00001 1.90625 A29 1.91905 -0.00004 -0.00015 -0.00009 -0.00024 1.91882 A30 1.95552 0.00000 0.00013 -0.00005 0.00009 1.95561 A31 1.95724 -0.00002 0.00068 -0.00010 0.00057 1.95781 A32 1.93157 0.00008 -0.00032 0.00014 -0.00018 1.93139 A33 1.91737 -0.00001 0.00440 0.00164 0.00604 1.92340 A34 1.79029 0.00004 0.00062 0.00045 0.00107 1.79136 A35 1.90161 -0.00015 -0.00514 -0.00212 -0.00726 1.89436 A36 1.95990 0.00001 -0.00011 -0.00020 -0.00033 1.95958 A37 1.93449 0.00013 -0.00081 0.00010 -0.00070 1.93379 A38 1.95427 -0.00003 0.00108 0.00012 0.00119 1.95546 D1 -0.00491 -0.00008 -0.00163 -0.00022 -0.00185 -0.00676 D2 1.95984 0.00000 -0.00427 0.00022 -0.00405 1.95579 D3 -2.09863 -0.00002 -0.00350 -0.00016 -0.00367 -2.10230 D4 3.13968 -0.00004 -0.00401 -0.00068 -0.00468 3.13499 D5 -1.17876 0.00004 -0.00665 -0.00025 -0.00689 -1.18565 D6 1.04596 0.00002 -0.00588 -0.00063 -0.00650 1.03945 D7 0.00507 0.00008 0.00169 0.00022 0.00191 0.00699 D8 3.13529 0.00003 0.00455 0.00009 0.00464 3.13993 D9 -3.14003 0.00003 0.00446 0.00077 0.00523 -3.13480 D10 -0.00981 -0.00002 0.00732 0.00063 0.00796 -0.00185 D11 0.00431 0.00007 0.00143 0.00019 0.00162 0.00593 D12 2.01035 -0.00002 0.00485 -0.00007 0.00479 2.01514 D13 -2.01785 -0.00007 0.00476 0.00012 0.00487 -2.01298 D14 -1.97966 -0.00004 0.00350 0.00022 0.00372 -1.97594 D15 0.02638 -0.00013 0.00692 -0.00003 0.00689 0.03327 D16 2.28136 -0.00017 0.00683 0.00015 0.00697 2.28834 D17 2.05556 -0.00004 0.00689 0.00062 0.00751 2.06307 D18 -2.22159 -0.00012 0.01032 0.00037 0.01069 -2.21091 D19 0.03339 -0.00017 0.01022 0.00055 0.01076 0.04416 D20 2.04686 0.00002 0.02887 0.01559 0.04446 2.09132 D21 -1.13360 0.00001 0.02437 0.01529 0.03966 -1.09394 D22 0.30403 0.00009 0.02569 0.01527 0.04095 0.34498 D23 -2.87644 0.00007 0.02119 0.01497 0.03616 -2.84028 D24 -1.97212 0.00005 0.02934 0.01533 0.04467 -1.92745 D25 1.13060 0.00004 0.02484 0.01503 0.03987 1.17047 D26 -0.00491 -0.00008 -0.00163 -0.00022 -0.00185 -0.00676 D27 -3.13667 -0.00003 -0.00411 -0.00010 -0.00421 -3.14087 D28 -1.96939 -0.00003 -0.00428 -0.00023 -0.00452 -1.97391 D29 1.18204 0.00001 -0.00677 -0.00011 -0.00688 1.17516 D30 2.06871 -0.00002 -0.00736 -0.00055 -0.00791 2.06079 D31 -1.06305 0.00002 -0.00984 -0.00043 -0.01027 -1.07332 D32 1.51705 0.00003 -0.01699 -0.00833 -0.02531 1.49174 D33 -1.69376 0.00000 -0.01671 -0.00744 -0.02414 -1.71790 D34 -0.20323 -0.00006 -0.01269 -0.00816 -0.02085 -0.22409 D35 2.86915 -0.00009 -0.01240 -0.00727 -0.01968 2.84946 D36 -2.49066 -0.00002 -0.01657 -0.00823 -0.02480 -2.51547 D37 0.58171 -0.00005 -0.01629 -0.00734 -0.02363 0.55808 D38 3.13850 0.00003 0.00021 0.00056 0.00078 3.13928 D39 -0.03790 0.00001 -0.00390 0.00027 -0.00363 -0.04153 D40 3.05793 0.00003 -0.00622 -0.00170 -0.00792 3.05001 D41 -0.14680 -0.00001 -0.00604 -0.00090 -0.00693 -0.15373 D42 1.00294 -0.00006 -0.07412 -0.03148 -0.10561 0.89733 D43 3.09021 -0.00004 -0.07189 -0.03071 -0.10259 2.98762 D44 -1.11932 -0.00012 -0.07261 -0.03127 -0.10388 -1.22320 D45 3.05279 0.00000 0.00460 0.00170 0.00629 3.05908 D46 -1.15403 -0.00002 0.00458 0.00167 0.00625 -1.14778 D47 0.96865 0.00003 0.00397 0.00191 0.00587 0.97452 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.221525 0.001800 NO RMS Displacement 0.050014 0.001200 NO Predicted change in Energy=-1.308875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906547 -2.067275 0.033755 2 6 0 -0.649463 -0.807409 -0.793341 3 6 0 0.881794 -1.102432 -0.539586 4 6 0 0.393820 -2.322790 0.241695 5 1 0 -1.844454 -2.499963 0.292400 6 1 0 -0.929607 -0.916326 -1.865855 7 1 0 1.429666 -1.335776 -1.476445 8 1 0 0.974913 -3.057735 0.747353 9 6 0 -1.237472 0.471564 -0.266535 10 6 0 1.662332 -0.100891 0.275421 11 8 0 1.784347 -0.007782 1.469882 12 8 0 -0.699427 1.498851 0.065527 13 8 0 2.338868 0.711841 -0.606954 14 8 0 -2.609285 0.332239 -0.255826 15 6 0 -3.372490 1.470892 0.227791 16 1 0 -4.406105 1.152421 0.057249 17 1 0 -3.159200 1.622419 1.290995 18 1 0 -3.115087 2.365093 -0.349107 19 6 0 3.067050 1.830082 -0.030011 20 1 0 3.716747 1.481110 0.779007 21 1 0 3.635789 2.211331 -0.883547 22 1 0 2.342266 2.563260 0.341746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528870 0.000000 3 C 2.111351 1.579930 0.000000 4 C 1.341447 2.110952 1.528983 0.000000 5 H 1.064794 2.339140 3.174542 2.245848 0.000000 6 H 2.221201 1.113835 2.252732 2.858561 2.828942 7 H 2.876401 2.251351 1.110098 2.235884 3.899231 8 H 2.242794 3.174320 2.342668 1.064661 2.909797 9 C 2.577866 1.503014 2.653923 3.275336 3.083960 10 C 3.244103 2.643070 1.508827 2.558729 4.248927 11 O 3.680337 3.418335 2.459842 2.966693 4.556931 12 O 3.572277 2.461501 3.103723 3.978839 4.165702 13 O 4.320499 3.357526 2.327915 3.703026 5.350206 14 O 2.956492 2.329940 3.785027 4.039226 2.984440 15 C 4.317077 3.694352 5.030884 5.345774 4.255203 16 H 4.755408 4.321666 5.779485 5.928777 4.467355 17 H 4.502105 4.067838 5.206292 5.411992 4.440696 18 H 4.966903 4.042452 5.294815 5.885382 5.069004 19 C 5.566232 4.620769 3.692513 4.946345 6.555617 20 H 5.875481 5.174301 4.055902 5.079390 6.856579 21 H 6.307196 5.242548 4.322479 5.686368 7.322035 22 H 5.664936 4.647610 4.043145 5.261172 6.570181 6 7 8 9 10 6 H 0.000000 7 H 2.427705 0.000000 8 H 3.878362 2.849074 0.000000 9 C 2.139823 3.441509 4.287024 0.000000 10 C 3.459501 2.155947 3.072164 3.005043 0.000000 11 O 4.395240 3.251185 3.237197 3.517997 1.204281 12 O 3.101016 3.865983 4.902120 1.206265 2.860268 13 O 3.862472 2.403205 4.231339 3.600531 1.377251 14 O 2.640535 4.537104 5.034359 1.378912 4.326261 15 C 4.006224 5.817431 6.299073 2.408592 5.274675 16 H 4.479294 6.526834 6.867096 3.257090 6.200348 17 H 4.624069 6.121057 6.268196 2.728261 5.219997 18 H 4.224281 5.968425 6.880217 2.667903 5.412471 19 C 5.185205 3.846538 5.373276 4.520003 2.407318 20 H 5.859317 4.272312 5.302808 5.163005 2.641391 21 H 5.620499 4.219061 6.123982 5.211157 3.253323 22 H 5.261765 4.397856 5.799117 4.190432 2.750347 11 12 13 14 15 11 O 0.000000 12 O 3.226652 0.000000 13 O 2.266848 3.209805 0.000000 14 O 4.732619 2.260931 4.975098 0.000000 15 C 5.506562 2.678129 5.821732 1.453581 0.000000 16 H 6.454711 3.722841 6.791902 1.999819 1.094929 17 H 5.208475 2.750914 5.887284 2.087972 1.094923 18 H 5.739660 2.599560 5.704853 2.096910 1.094834 19 C 2.696804 3.782220 1.453814 5.874973 6.454700 20 H 2.535405 4.473472 2.100289 6.512255 7.110641 21 H 3.727053 4.494715 2.001744 6.551791 7.134374 22 H 2.862555 3.234371 2.080335 5.463735 5.819337 16 17 18 19 20 16 H 0.000000 17 H 1.815984 0.000000 18 H 1.817258 1.800956 0.000000 19 C 7.504325 6.368232 6.213443 0.000000 20 H 8.161476 6.896430 6.980545 1.094713 0.000000 21 H 8.165687 7.158724 6.773743 1.094229 1.817653 22 H 6.900139 5.661483 5.504475 1.095931 1.803176 21 22 21 H 0.000000 22 H 1.816149 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 -0.979047 2.142346 -0.125935 2 6 0 -0.735336 0.905107 0.738523 3 6 0 0.800048 1.215501 0.532536 4 6 0 0.324489 2.411081 -0.293431 5 1 0 -1.912655 2.556077 -0.427578 6 1 0 -1.055075 1.034265 1.797633 7 1 0 1.310958 1.477446 1.482627 8 1 0 0.913682 3.142422 -0.794926 9 6 0 -1.287406 -0.393423 0.220746 10 6 0 1.622232 0.206754 -0.231011 11 8 0 1.788114 0.088461 -1.417933 12 8 0 -0.724486 -1.420384 -0.068300 13 8 0 2.277288 -0.576458 0.693273 14 8 0 -2.659655 -0.273370 0.158171 15 6 0 -3.390168 -1.433079 -0.325899 16 1 0 -4.433285 -1.125182 -0.199507 17 1 0 -3.137012 -1.605550 -1.377100 18 1 0 -3.141947 -2.310412 0.280184 19 6 0 3.040155 -1.697227 0.168403 20 1 0 3.713785 -1.357609 -0.624868 21 1 0 3.582904 -2.051247 1.050124 22 1 0 2.338750 -2.448551 -0.211870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4109184 0.6956779 0.5284409 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 426.7399376717 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002532 -0.001742 -0.001396 Ang= 0.39 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) = -0.206715829054 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357244 0.000353550 0.000232545 2 6 0.000361370 -0.000669235 -0.001085310 3 6 -0.000550205 0.000743045 0.001430248 4 6 0.000451210 -0.000083106 -0.000438375 5 1 0.000019685 -0.000140532 -0.000010309 6 1 0.000099120 0.000334412 0.000275192 7 1 0.000113871 -0.000268948 -0.000336587 8 1 -0.000065745 -0.000024465 0.000113211 9 6 0.000413092 0.000717263 0.000432186 10 6 -0.000172257 -0.000390317 -0.001299016 11 8 0.000000981 0.000016697 0.000952237 12 8 -0.000404129 -0.000615979 -0.000234787 13 8 -0.000037704 0.000097696 -0.000023937 14 8 -0.000006819 -0.000127651 0.000126688 15 6 0.000085364 0.000159042 0.000105809 16 1 -0.000023861 0.000026920 -0.000017183 17 1 -0.000036370 -0.000066738 -0.000052660 18 1 -0.000044931 -0.000086439 -0.000049343 19 6 0.000218571 0.000049749 0.000103878 20 1 -0.000001175 -0.000075172 -0.000098954 21 1 0.000009079 0.000061858 0.000035782 22 1 -0.000071903 -0.000011650 -0.000161316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430248 RMS 0.000394454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000945862 RMS 0.000165323 Search for a local minimum. Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -2.15D-05 DEPred=-1.31D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.4000D+00 6.5185D-01 Trust test= 1.64D+00 RLast= 2.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00035 0.00189 0.00483 0.01071 0.01146 Eigenvalues --- 0.01302 0.01446 0.01551 0.01922 0.03381 Eigenvalues --- 0.03519 0.03718 0.04200 0.05561 0.06738 Eigenvalues --- 0.06881 0.07847 0.09919 0.10310 0.10363 Eigenvalues --- 0.10955 0.10988 0.14790 0.15597 0.15955 Eigenvalues --- 0.15999 0.16009 0.16024 0.16059 0.16146 Eigenvalues --- 0.17082 0.19906 0.20363 0.22890 0.24941 Eigenvalues --- 0.25209 0.25637 0.25978 0.26860 0.29068 Eigenvalues --- 0.31483 0.32455 0.33983 0.34033 0.34081 Eigenvalues --- 0.34150 0.34363 0.34473 0.34572 0.35488 Eigenvalues --- 0.38086 0.38110 0.38577 0.40422 0.42345 Eigenvalues --- 0.45495 0.51207 0.54159 0.87346 1.24093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.14622745D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.17717 -4.66666 1.43793 1.62662 -0.57506 Iteration 1 RMS(Cart)= 0.05834770 RMS(Int)= 0.00311682 Iteration 2 RMS(Cart)= 0.00337363 RMS(Int)= 0.00001574 Iteration 3 RMS(Cart)= 0.00001117 RMS(Int)= 0.00001401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88915 -0.00005 -0.00094 0.00070 -0.00023 2.88892 R2 2.53497 0.00015 -0.00010 0.00056 0.00048 2.53545 R3 2.01217 0.00004 0.00018 0.00006 0.00024 2.01241 R4 2.98563 -0.00023 -0.00043 0.00058 0.00013 2.98576 R5 2.10484 -0.00032 -0.00089 0.00010 -0.00078 2.10406 R6 2.84029 0.00012 0.00061 0.00034 0.00095 2.84124 R7 2.88936 -0.00013 -0.00087 0.00022 -0.00065 2.88871 R8 2.09778 0.00040 0.00067 0.00003 0.00070 2.09848 R9 2.85127 -0.00046 0.00017 -0.00066 -0.00049 2.85078 R10 2.01192 0.00003 -0.00001 0.00002 0.00001 2.01193 R11 2.27951 -0.00077 0.00009 -0.00028 -0.00019 2.27932 R12 2.60577 0.00004 -0.00087 0.00007 -0.00080 2.60496 R13 2.27576 0.00095 0.00041 0.00008 0.00049 2.27625 R14 2.60263 0.00022 -0.00107 0.00004 -0.00102 2.60161 R15 2.74731 0.00005 0.00072 -0.00004 0.00067 2.74799 R16 2.74687 0.00003 0.00043 0.00013 0.00057 2.74744 R17 2.06912 0.00002 -0.00005 0.00010 0.00004 2.06916 R18 2.06910 -0.00007 -0.00019 0.00007 -0.00012 2.06898 R19 2.06894 -0.00006 -0.00017 0.00001 -0.00017 2.06877 R20 2.06871 -0.00005 0.00020 0.00036 0.00056 2.06926 R21 2.06779 0.00000 -0.00016 0.00007 -0.00009 2.06770 R22 2.07101 -0.00001 0.00000 -0.00008 -0.00008 2.07093 A1 1.64869 -0.00012 0.00003 0.00005 0.00007 1.64877 A2 2.23240 0.00017 0.00056 -0.00020 0.00036 2.23276 A3 2.40209 -0.00005 -0.00059 0.00016 -0.00044 2.40165 A4 1.49292 0.00008 0.00000 -0.00020 -0.00019 1.49273 A5 1.98018 0.00011 0.00310 0.00028 0.00339 1.98357 A6 2.03288 -0.00017 -0.00019 0.00091 0.00074 2.03363 A7 1.96076 0.00008 0.00114 0.00020 0.00134 1.96211 A8 2.07347 -0.00009 -0.00232 -0.00069 -0.00298 2.07049 A9 1.89896 0.00001 -0.00119 -0.00039 -0.00161 1.89736 A10 1.49251 0.00005 0.00006 0.00022 0.00030 1.49280 A11 1.96279 -0.00010 0.00039 0.00012 0.00051 1.96331 A12 2.05351 0.00015 -0.00288 -0.00016 -0.00300 2.05051 A13 2.00532 -0.00011 -0.00202 0.00009 -0.00193 2.00339 A14 2.00302 0.00009 0.00317 -0.00032 0.00290 2.00592 A15 1.91780 -0.00005 0.00085 0.00007 0.00088 1.91868 A16 1.64901 -0.00001 -0.00010 -0.00006 -0.00017 1.64885 A17 2.39528 -0.00009 -0.00088 0.00017 -0.00071 2.39456 A18 2.23886 0.00010 0.00099 -0.00010 0.00089 2.23975 A19 2.27400 0.00012 -0.00240 -0.00087 -0.00327 2.27074 A20 1.88173 -0.00010 0.00092 0.00093 0.00186 1.88359 A21 2.12664 -0.00002 0.00134 -0.00011 0.00123 2.12787 A22 2.26463 -0.00008 -0.00115 -0.00003 -0.00118 2.26345 A23 1.87523 -0.00009 -0.00013 -0.00005 -0.00018 1.87505 A24 2.14130 0.00016 0.00143 0.00007 0.00149 2.14280 A25 2.03274 0.00025 0.00150 0.00120 0.00270 2.03544 A26 2.03285 -0.00004 -0.00035 0.00028 -0.00006 2.03278 A27 1.78850 0.00003 -0.00031 0.00029 -0.00002 1.78848 A28 1.90625 -0.00002 -0.00010 0.00002 -0.00008 1.90617 A29 1.91882 -0.00006 -0.00059 0.00011 -0.00049 1.91833 A30 1.95561 -0.00001 -0.00005 -0.00011 -0.00015 1.95546 A31 1.95781 -0.00005 -0.00014 -0.00005 -0.00019 1.95763 A32 1.93139 0.00010 0.00105 -0.00022 0.00083 1.93223 A33 1.92340 -0.00009 0.00363 0.00083 0.00446 1.92786 A34 1.79136 0.00011 0.00129 0.00173 0.00302 1.79438 A35 1.89436 -0.00016 -0.00585 -0.00214 -0.00800 1.88636 A36 1.95958 -0.00001 -0.00032 -0.00046 -0.00078 1.95880 A37 1.93379 0.00018 0.00117 -0.00019 0.00098 1.93477 A38 1.95546 -0.00006 -0.00008 0.00030 0.00023 1.95569 D1 -0.00676 -0.00013 0.00075 0.00004 0.00080 -0.00596 D2 1.95579 0.00001 0.00232 0.00020 0.00251 1.95829 D3 -2.10230 -0.00004 0.00335 0.00075 0.00413 -2.09817 D4 3.13499 -0.00004 -0.00212 0.00054 -0.00159 3.13341 D5 -1.18565 0.00010 -0.00055 0.00069 0.00012 -1.18552 D6 1.03945 0.00005 0.00048 0.00125 0.00174 1.04120 D7 0.00699 0.00013 -0.00077 -0.00004 -0.00082 0.00616 D8 3.13993 0.00005 0.00124 -0.00044 0.00080 3.14073 D9 -3.13480 0.00003 0.00260 -0.00063 0.00197 -3.13283 D10 -0.00185 -0.00005 0.00462 -0.00102 0.00359 0.00173 D11 0.00593 0.00011 -0.00066 -0.00004 -0.00070 0.00523 D12 2.01514 0.00000 -0.00277 0.00017 -0.00262 2.01252 D13 -2.01298 -0.00004 -0.00391 0.00023 -0.00367 -2.01665 D14 -1.97594 -0.00005 -0.00415 -0.00028 -0.00442 -1.98036 D15 0.03327 -0.00016 -0.00627 -0.00007 -0.00634 0.02693 D16 2.28834 -0.00020 -0.00741 -0.00001 -0.00740 2.28094 D17 2.06307 -0.00006 -0.00131 0.00077 -0.00054 2.06253 D18 -2.21091 -0.00017 -0.00342 0.00097 -0.00246 -2.21337 D19 0.04416 -0.00022 -0.00456 0.00104 -0.00352 0.04064 D20 2.09132 0.00002 0.05066 0.01444 0.06508 2.15640 D21 -1.09394 0.00006 0.04725 0.01336 0.06058 -1.03336 D22 0.34498 0.00008 0.05208 0.01453 0.06664 0.41162 D23 -2.84028 0.00013 0.04867 0.01345 0.06214 -2.77814 D24 -1.92745 0.00003 0.05373 0.01526 0.06899 -1.85846 D25 1.17047 0.00008 0.05032 0.01418 0.06450 1.23497 D26 -0.00676 -0.00013 0.00075 0.00004 0.00080 -0.00596 D27 -3.14087 -0.00006 -0.00096 0.00038 -0.00060 -3.14147 D28 -1.97391 -0.00003 0.00048 -0.00020 0.00030 -1.97361 D29 1.17516 0.00005 -0.00123 0.00014 -0.00109 1.17407 D30 2.06079 0.00008 -0.00185 -0.00008 -0.00193 2.05886 D31 -1.07332 0.00015 -0.00357 0.00026 -0.00332 -1.07665 D32 1.49174 0.00007 -0.02847 -0.00613 -0.03463 1.45711 D33 -1.71790 0.00002 -0.02602 -0.00625 -0.03230 -1.75020 D34 -0.22409 -0.00012 -0.02901 -0.00613 -0.03510 -0.25918 D35 2.84946 -0.00017 -0.02655 -0.00625 -0.03277 2.81670 D36 -2.51547 0.00001 -0.02973 -0.00604 -0.03577 -2.55123 D37 0.55808 -0.00004 -0.02727 -0.00616 -0.03344 0.52465 D38 3.13928 0.00003 0.00264 0.00116 0.00380 -3.14011 D39 -0.04153 0.00007 -0.00055 0.00016 -0.00038 -0.04191 D40 3.05001 0.00009 -0.00344 0.00383 0.00039 3.05040 D41 -0.15373 0.00003 -0.00132 0.00372 0.00240 -0.15133 D42 0.89733 -0.00001 -0.07644 -0.02132 -0.09775 0.79958 D43 2.98762 0.00000 -0.07436 -0.02051 -0.09487 2.89275 D44 -1.22320 -0.00007 -0.07636 -0.02024 -0.09661 -1.31981 D45 3.05908 -0.00002 0.00435 0.00159 0.00594 3.06502 D46 -1.14778 -0.00002 0.00410 0.00163 0.00572 -1.14205 D47 0.97452 0.00005 0.00496 0.00144 0.00639 0.98092 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.244878 0.001800 NO RMS Displacement 0.059022 0.001200 NO Predicted change in Energy=-2.582905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912384 -2.061629 0.009809 2 6 0 -0.649130 -0.801470 -0.814671 3 6 0 0.879884 -1.092894 -0.543421 4 6 0 0.386369 -2.313410 0.233445 5 1 0 -1.852052 -2.496152 0.259343 6 1 0 -0.917316 -0.907229 -1.890123 7 1 0 1.439022 -1.327982 -1.473602 8 1 0 0.962838 -3.047169 0.746081 9 6 0 -1.242226 0.477954 -0.293252 10 6 0 1.646112 -0.084544 0.276276 11 8 0 1.726697 0.032664 1.472388 12 8 0 -0.710250 1.523843 -0.014054 13 8 0 2.362519 0.699915 -0.599347 14 8 0 -2.608777 0.312769 -0.219203 15 6 0 -3.373690 1.450173 0.265553 16 1 0 -4.406841 1.104851 0.154777 17 1 0 -3.113780 1.639532 1.312121 18 1 0 -3.164106 2.330367 -0.350730 19 6 0 3.088100 1.821741 -0.025194 20 1 0 3.630582 1.507506 0.872588 21 1 0 3.762799 2.114463 -0.835334 22 1 0 2.364085 2.609420 0.212161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528749 0.000000 3 C 2.111098 1.579996 0.000000 4 C 1.341702 2.111106 1.528639 0.000000 5 H 1.064920 2.339333 3.174436 2.246018 0.000000 6 H 2.223152 1.113420 2.253443 2.861202 2.831715 7 H 2.875388 2.252062 1.110468 2.234538 3.898576 8 H 2.242732 3.174517 2.342838 1.064667 2.909320 9 C 2.578784 1.503519 2.652075 3.274362 3.085865 10 C 3.244345 2.640508 1.508568 2.560592 4.248917 11 O 3.672866 3.401613 2.459157 2.972460 4.546849 12 O 3.591245 2.460041 3.107422 3.998543 4.187938 13 O 4.326915 3.372024 2.327122 3.698492 5.358620 14 O 2.927109 2.331593 3.775150 4.009065 2.948166 15 C 4.296067 3.695945 5.021406 5.320116 4.229528 16 H 4.717928 4.323689 5.767757 5.887747 4.416459 17 H 4.498973 4.068936 5.182523 5.388909 4.450189 18 H 4.948725 4.043359 5.301858 5.874674 5.038747 19 C 5.575452 4.633724 3.693220 4.946284 6.567364 20 H 5.841374 5.147246 4.041472 5.053001 6.816496 21 H 6.325452 5.288497 4.322447 5.669976 7.347288 22 H 5.709194 4.665621 4.059666 5.305287 6.621549 6 7 8 9 10 6 H 0.000000 7 H 2.429579 0.000000 8 H 3.881224 2.847692 0.000000 9 C 2.138761 3.441472 4.285910 0.000000 10 C 3.455612 2.156641 3.076480 2.997209 0.000000 11 O 4.379575 3.257756 3.255207 3.482854 1.204539 12 O 3.077763 3.857792 4.926580 1.206165 2.867689 13 O 3.873801 2.393645 4.220181 3.624521 1.376711 14 O 2.672341 4.544256 4.997739 1.378488 4.302026 15 C 4.029647 5.822801 6.265978 2.408445 5.249179 16 H 4.517396 6.537921 6.813397 3.257071 6.169899 17 H 4.643793 6.106915 6.237338 2.725656 5.167396 18 H 4.230819 5.986080 6.866773 2.669899 5.418775 19 C 5.193130 3.839024 5.368230 4.541954 2.409178 20 H 5.843534 4.283402 5.279955 5.115019 2.613108 21 H 5.669804 4.202112 6.081373 5.293608 3.248334 22 H 5.249192 4.381858 5.851971 4.219487 2.788734 11 12 13 14 15 11 O 0.000000 12 O 3.220533 0.000000 13 O 2.267505 3.234708 0.000000 14 O 4.662217 2.261236 5.000817 0.000000 15 C 5.429523 2.679089 5.849361 1.453881 0.000000 16 H 6.364430 3.724089 6.823262 2.000073 1.094952 17 H 5.102737 2.747559 5.875920 2.088129 1.094859 18 H 5.702907 2.604849 5.767475 2.096757 1.094747 19 C 2.701290 3.810031 1.454171 5.896528 6.478991 20 H 2.481873 4.430488 2.103991 6.445851 7.030761 21 H 3.715532 4.586012 2.004350 6.650014 7.251393 22 H 2.938385 3.268209 2.074791 5.494546 5.853953 16 17 18 19 20 16 H 0.000000 17 H 1.815857 0.000000 18 H 1.817090 1.801349 0.000000 19 C 7.531299 6.347041 6.281302 0.000000 20 H 8.079452 6.759958 6.952797 1.095008 0.000000 21 H 8.291119 7.219727 6.947191 1.094181 1.817382 22 H 6.936315 5.670767 5.563777 1.095889 1.803993 21 22 21 H 0.000000 22 H 1.816213 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 -0.999550 2.132093 -0.116550 2 6 0 -0.735125 0.902601 0.752646 3 6 0 0.794991 1.220187 0.519679 4 6 0 0.299837 2.406289 -0.307800 5 1 0 -1.940097 2.538046 -0.407458 6 1 0 -1.038925 1.033497 1.815791 7 1 0 1.319674 1.494631 1.459109 8 1 0 0.876116 3.137583 -0.824159 9 6 0 -1.284055 -0.404373 0.251586 10 6 0 1.607888 0.205879 -0.245928 11 8 0 1.728230 0.055841 -1.435012 12 8 0 -0.721288 -1.445753 0.019948 13 8 0 2.313329 -0.536602 0.674075 14 8 0 -2.650864 -0.272041 0.130967 15 6 0 -3.375681 -1.439873 -0.342928 16 1 0 -4.418963 -1.114698 -0.274058 17 1 0 -3.079256 -1.653659 -1.374985 18 1 0 -3.166558 -2.296898 0.305337 19 6 0 3.080390 -1.658094 0.155917 20 1 0 3.643727 -1.357980 -0.733816 21 1 0 3.735631 -1.912002 0.994620 22 1 0 2.381216 -2.468340 -0.079939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4160640 0.6946912 0.5294168 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 426.7846213243 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004428 -0.002850 -0.003696 Ang= 0.74 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) = -0.206755618778 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107649 0.000217270 0.000211855 2 6 0.000316197 -0.000463488 -0.000670655 3 6 -0.000471429 0.000715178 0.000846398 4 6 0.000156102 -0.000085791 -0.000331439 5 1 0.000041804 -0.000094566 -0.000068553 6 1 0.000062652 0.000196927 0.000235126 7 1 0.000060326 -0.000174285 -0.000286051 8 1 -0.000053904 0.000045081 0.000105561 9 6 0.000214390 0.000388084 0.000091127 10 6 -0.000190604 -0.000569311 -0.000753652 11 8 0.000129050 0.000134820 0.000766552 12 8 -0.000328618 -0.000315102 -0.000170188 13 8 0.000261550 0.000176094 -0.000080505 14 8 -0.000071331 -0.000022328 0.000196636 15 6 0.000118028 0.000039163 0.000007716 16 1 -0.000002492 0.000010939 -0.000015985 17 1 -0.000020056 -0.000026762 -0.000012022 18 1 -0.000026512 -0.000066788 -0.000014885 19 6 -0.000084526 -0.000029336 0.000047177 20 1 0.000028487 -0.000068214 -0.000066662 21 1 -0.000054133 -0.000014220 0.000024919 22 1 0.000022669 0.000006634 -0.000062471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846398 RMS 0.000272427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782941 RMS 0.000131184 Search for a local minimum. Step number 20 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -3.98D-05 DEPred=-2.58D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.4000D+00 7.3783D-01 Trust test= 1.54D+00 RLast= 2.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00018 0.00196 0.00347 0.01070 0.01100 Eigenvalues --- 0.01192 0.01430 0.01518 0.01999 0.03303 Eigenvalues --- 0.03520 0.03759 0.04226 0.04444 0.06800 Eigenvalues --- 0.06861 0.07832 0.09446 0.10285 0.10370 Eigenvalues --- 0.10960 0.10987 0.14837 0.15646 0.15930 Eigenvalues --- 0.15990 0.15999 0.16019 0.16047 0.16174 Eigenvalues --- 0.16681 0.19797 0.20391 0.23519 0.25008 Eigenvalues --- 0.25447 0.25485 0.25924 0.26878 0.29242 Eigenvalues --- 0.31491 0.31760 0.32618 0.33996 0.34065 Eigenvalues --- 0.34082 0.34256 0.34432 0.34485 0.34721 Eigenvalues --- 0.38099 0.38146 0.38938 0.40473 0.42537 Eigenvalues --- 0.45637 0.51178 0.53572 0.87238 1.02711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.45417894D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17377 0.50209 -4.81417 3.04105 0.09725 Iteration 1 RMS(Cart)= 0.11070922 RMS(Int)= 0.01068189 Iteration 2 RMS(Cart)= 0.01273809 RMS(Int)= 0.00011212 Iteration 3 RMS(Cart)= 0.00018653 RMS(Int)= 0.00001340 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88892 -0.00005 -0.00089 0.00060 -0.00028 2.88864 R2 2.53545 -0.00009 0.00042 0.00012 0.00056 2.53601 R3 2.01241 -0.00001 0.00028 -0.00004 0.00024 2.01265 R4 2.98576 -0.00009 -0.00170 0.00041 -0.00131 2.98445 R5 2.10406 -0.00026 -0.00193 0.00014 -0.00179 2.10227 R6 2.84124 0.00008 0.00110 0.00028 0.00138 2.84262 R7 2.88871 -0.00010 -0.00136 0.00057 -0.00080 2.88791 R8 2.09848 0.00031 0.00204 0.00015 0.00219 2.10067 R9 2.85078 -0.00025 -0.00164 0.00028 -0.00136 2.84942 R10 2.01193 -0.00001 -0.00009 -0.00007 -0.00016 2.01177 R11 2.27932 -0.00046 -0.00044 -0.00012 -0.00056 2.27877 R12 2.60496 0.00002 -0.00093 -0.00013 -0.00105 2.60391 R13 2.27625 0.00078 0.00132 0.00018 0.00150 2.27775 R14 2.60161 0.00022 -0.00126 -0.00016 -0.00141 2.60019 R15 2.74799 -0.00015 0.00114 -0.00081 0.00033 2.74832 R16 2.74744 -0.00008 0.00077 -0.00039 0.00038 2.74782 R17 2.06916 0.00000 0.00005 0.00000 0.00005 2.06921 R18 2.06898 -0.00002 -0.00027 0.00014 -0.00013 2.06885 R19 2.06877 -0.00005 -0.00037 -0.00006 -0.00043 2.06834 R20 2.06926 -0.00002 0.00067 0.00047 0.00113 2.07040 R21 2.06770 -0.00006 -0.00012 -0.00030 -0.00042 2.06728 R22 2.07093 -0.00002 -0.00013 -0.00013 -0.00026 2.07067 A1 1.64877 -0.00002 -0.00027 0.00010 -0.00017 1.64860 A2 2.23276 0.00007 0.00114 -0.00038 0.00075 2.23351 A3 2.40165 -0.00004 -0.00087 0.00029 -0.00059 2.40106 A4 1.49273 0.00000 0.00013 -0.00011 0.00002 1.49276 A5 1.98357 0.00008 0.00577 0.00003 0.00579 1.98936 A6 2.03363 -0.00011 -0.00047 0.00192 0.00146 2.03509 A7 1.96211 0.00005 0.00296 0.00024 0.00318 1.96529 A8 2.07049 0.00007 -0.00541 -0.00141 -0.00680 2.06369 A9 1.89736 -0.00008 -0.00196 -0.00052 -0.00251 1.89485 A10 1.49280 -0.00001 0.00056 0.00003 0.00060 1.49341 A11 1.96331 -0.00014 0.00026 -0.00015 0.00011 1.96342 A12 2.05051 0.00032 -0.00389 0.00022 -0.00363 2.04688 A13 2.00339 -0.00005 -0.00426 0.00006 -0.00420 1.99919 A14 2.00592 -0.00004 0.00553 -0.00105 0.00453 2.01045 A15 1.91868 -0.00007 0.00123 0.00068 0.00189 1.92057 A16 1.64885 0.00003 -0.00040 -0.00004 -0.00044 1.64840 A17 2.39456 -0.00006 -0.00144 0.00022 -0.00122 2.39335 A18 2.23975 0.00004 0.00185 -0.00020 0.00166 2.24141 A19 2.27074 0.00017 -0.00480 -0.00149 -0.00629 2.26445 A20 1.88359 -0.00004 0.00226 0.00146 0.00372 1.88730 A21 2.12787 -0.00012 0.00229 -0.00002 0.00227 2.13014 A22 2.26345 0.00015 -0.00203 0.00082 -0.00122 2.26223 A23 1.87505 -0.00009 0.00004 0.00010 0.00013 1.87519 A24 2.14280 -0.00006 0.00223 -0.00088 0.00135 2.14415 A25 2.03544 0.00001 0.00402 0.00027 0.00429 2.03973 A26 2.03278 -0.00009 -0.00044 -0.00037 -0.00081 2.03198 A27 1.78848 0.00000 -0.00017 0.00002 -0.00016 1.78832 A28 1.90617 0.00001 0.00000 0.00015 0.00015 1.90633 A29 1.91833 -0.00004 -0.00090 -0.00005 -0.00094 1.91739 A30 1.95546 0.00000 -0.00024 0.00002 -0.00023 1.95523 A31 1.95763 -0.00002 -0.00056 0.00010 -0.00046 1.95716 A32 1.93223 0.00005 0.00168 -0.00021 0.00147 1.93370 A33 1.92786 -0.00008 0.00634 0.00163 0.00797 1.93583 A34 1.79438 -0.00004 0.00419 0.00032 0.00450 1.79888 A35 1.88636 0.00004 -0.01164 -0.00162 -0.01325 1.87312 A36 1.95880 0.00000 -0.00114 -0.00069 -0.00185 1.95695 A37 1.93477 0.00010 0.00211 -0.00015 0.00197 1.93674 A38 1.95569 -0.00003 -0.00008 0.00054 0.00046 1.95615 D1 -0.00596 -0.00009 0.00348 -0.00218 0.00129 -0.00467 D2 1.95829 -0.00002 0.00734 -0.00197 0.00537 1.96366 D3 -2.09817 -0.00016 0.00959 -0.00090 0.00871 -2.08946 D4 3.13341 0.00002 -0.00140 -0.00004 -0.00145 3.13196 D5 -1.18552 0.00009 0.00247 0.00018 0.00263 -1.18289 D6 1.04120 -0.00004 0.00472 0.00125 0.00597 1.04717 D7 0.00616 0.00009 -0.00359 0.00225 -0.00134 0.00483 D8 3.14073 0.00009 -0.00045 -0.00078 -0.00124 3.13949 D9 -3.13283 -0.00004 0.00213 -0.00025 0.00186 -3.13096 D10 0.00173 -0.00004 0.00526 -0.00329 0.00196 0.00370 D11 0.00523 0.00008 -0.00305 0.00191 -0.00113 0.00410 D12 2.01252 0.00001 -0.00741 0.00198 -0.00544 2.00708 D13 -2.01665 0.00008 -0.00907 0.00306 -0.00601 -2.02266 D14 -1.98036 -0.00001 -0.00966 0.00191 -0.00775 -1.98811 D15 0.02693 -0.00008 -0.01402 0.00197 -0.01206 0.01487 D16 2.28094 -0.00002 -0.01568 0.00305 -0.01263 2.26831 D17 2.06253 -0.00003 -0.00458 0.00379 -0.00078 2.06175 D18 -2.21337 -0.00009 -0.00894 0.00385 -0.00509 -2.21846 D19 0.04064 -0.00003 -0.01060 0.00493 -0.00566 0.03498 D20 2.15640 0.00009 0.10241 0.02707 0.12946 2.28586 D21 -1.03336 0.00013 0.09672 0.02604 0.12276 -0.91060 D22 0.41162 0.00011 0.10575 0.02682 0.13260 0.54421 D23 -2.77814 0.00015 0.10006 0.02580 0.12589 -2.65225 D24 -1.85846 0.00004 0.10830 0.02827 0.13655 -1.72191 D25 1.23497 0.00008 0.10261 0.02725 0.12985 1.36482 D26 -0.00596 -0.00009 0.00348 -0.00218 0.00129 -0.00467 D27 -3.14147 -0.00009 0.00079 0.00045 0.00122 -3.14024 D28 -1.97361 0.00007 0.00338 -0.00204 0.00135 -1.97227 D29 1.17407 0.00007 0.00069 0.00059 0.00128 1.17534 D30 2.05886 0.00026 0.00035 -0.00209 -0.00173 2.05713 D31 -1.07665 0.00026 -0.00233 0.00054 -0.00180 -1.07845 D32 1.45711 0.00006 -0.05256 -0.02254 -0.07513 1.38198 D33 -1.75020 -0.00001 -0.04843 -0.02178 -0.07023 -1.82043 D34 -0.25918 -0.00009 -0.05453 -0.02208 -0.07657 -0.33576 D35 2.81670 -0.00016 -0.05040 -0.02131 -0.07167 2.74502 D36 -2.55123 0.00008 -0.05455 -0.02187 -0.07643 -2.62767 D37 0.52465 0.00001 -0.05042 -0.02111 -0.07153 0.45311 D38 -3.14011 0.00001 0.00694 0.00044 0.00739 -3.13271 D39 -0.04191 0.00006 0.00158 -0.00054 0.00102 -0.04089 D40 3.05040 0.00008 0.00065 0.00290 0.00354 3.05394 D41 -0.15133 0.00002 0.00424 0.00367 0.00792 -0.14341 D42 0.79958 0.00007 -0.14317 -0.03277 -0.17597 0.62361 D43 2.89275 0.00001 -0.13912 -0.03262 -0.17172 2.72103 D44 -1.31981 -0.00002 -0.14221 -0.03256 -0.17476 -1.49457 D45 3.06502 -0.00002 0.00837 0.00246 0.01084 3.07586 D46 -1.14205 -0.00001 0.00801 0.00256 0.01056 -1.13149 D47 0.98092 0.00003 0.00953 0.00236 0.01189 0.99281 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.457464 0.001800 NO RMS Displacement 0.115342 0.001200 NO Predicted change in Energy=-3.766557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923120 -2.051143 -0.036794 2 6 0 -0.651275 -0.791193 -0.858533 3 6 0 0.872859 -1.070010 -0.552792 4 6 0 0.372470 -2.291271 0.217653 5 1 0 -1.864563 -2.492210 0.194442 6 1 0 -0.896477 -0.894225 -1.938743 7 1 0 1.453866 -1.308804 -1.469919 8 1 0 0.941904 -3.018736 0.746686 9 6 0 -1.256775 0.488415 -0.349865 10 6 0 1.610110 -0.047245 0.274259 11 8 0 1.606497 0.123617 1.467413 12 8 0 -0.747355 1.568023 -0.179388 13 8 0 2.408631 0.676738 -0.581010 14 8 0 -2.602438 0.274320 -0.144816 15 6 0 -3.371591 1.408891 0.340474 16 1 0 -4.392765 1.013906 0.353484 17 1 0 -3.022902 1.678643 1.342580 18 1 0 -3.264483 2.252659 -0.348404 19 6 0 3.132245 1.801869 -0.010409 20 1 0 3.456256 1.580292 1.012466 21 1 0 3.978167 1.923853 -0.693255 22 1 0 2.459194 2.666332 -0.029918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528603 0.000000 3 C 2.110549 1.579304 0.000000 4 C 1.341999 2.111034 1.528218 0.000000 5 H 1.065046 2.339718 3.174033 2.246159 0.000000 6 H 2.226337 1.112471 2.254397 2.865660 2.835705 7 H 2.873148 2.252406 1.111626 2.232164 3.896475 8 H 2.242408 3.174412 2.343276 1.064583 2.908343 9 C 2.580444 1.504251 2.646735 3.271570 3.090275 10 C 3.244937 2.636387 1.507846 2.563319 4.249420 11 O 3.659397 3.368150 2.458495 2.986035 4.528936 12 O 3.626236 2.456902 3.118291 4.038043 4.227693 13 O 4.340284 3.405123 2.326052 3.686853 5.376219 14 O 2.870462 2.334897 3.748513 3.945088 2.883269 15 C 4.255487 3.698392 4.995821 5.265384 4.184620 16 H 4.645995 4.327368 5.735053 5.800871 4.325499 17 H 4.497006 4.070578 5.130739 5.343616 4.478391 18 H 4.909357 4.044023 5.310320 5.847662 4.976770 19 C 5.593960 4.664581 3.694144 4.941878 6.591598 20 H 5.785085 5.098666 4.018467 5.013029 6.750226 21 H 6.344616 5.369407 4.315772 5.621216 7.377473 22 H 5.804711 4.723992 4.092690 5.384564 6.734669 6 7 8 9 10 6 H 0.000000 7 H 2.432239 0.000000 8 H 3.886479 2.845929 0.000000 9 C 2.136829 3.439781 4.282140 0.000000 10 C 3.449308 2.158263 3.082117 2.982531 0.000000 11 O 4.347732 3.271550 3.291734 3.410851 1.205331 12 O 3.029889 3.845383 4.974893 1.205871 2.893531 13 O 3.903216 2.375733 4.191729 3.677512 1.375962 14 O 2.737512 4.551459 4.919487 1.377930 4.245537 15 C 4.077420 5.826527 6.194766 2.407548 5.190573 16 H 4.595573 6.550028 6.698917 3.256574 6.096459 17 H 4.680642 6.072598 6.175770 2.720334 5.058141 18 H 4.247294 6.017029 6.832314 2.672723 5.425765 19 C 5.217087 3.824057 5.348740 4.593897 2.411878 20 H 5.811983 4.303333 5.248206 5.026013 2.569452 21 H 5.766711 4.174371 5.976748 5.439027 3.229398 22 H 5.251828 4.345802 5.935089 4.319041 2.859540 11 12 13 14 15 11 O 0.000000 12 O 3.215413 0.000000 13 O 2.268347 3.303927 0.000000 14 O 4.509671 2.261901 5.046089 0.000000 15 C 5.263390 2.679961 5.898825 1.454082 0.000000 16 H 6.166409 3.725589 6.873568 2.000140 1.094979 17 H 4.885184 2.739843 5.848552 2.088364 1.094791 18 H 5.617514 2.614044 5.892525 2.096086 1.094518 19 C 2.707100 3.890312 1.454347 5.936165 6.525138 20 H 2.398017 4.369326 2.110236 6.304969 6.862976 21 H 3.678879 4.766679 2.007820 6.806328 7.439940 22 H 3.071562 3.392724 2.065126 5.599557 5.976319 16 17 18 19 20 16 H 0.000000 17 H 1.815685 0.000000 18 H 1.816639 1.802022 0.000000 19 C 7.574897 6.303300 6.421494 0.000000 20 H 7.896973 6.488308 6.890021 1.095606 0.000000 21 H 8.485055 7.295184 7.258306 1.093957 1.816565 22 H 7.058813 5.736955 5.747437 1.095753 1.805597 21 22 21 H 0.000000 22 H 1.816196 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035347 2.113921 -0.101894 2 6 0 -0.735029 0.901849 0.779762 3 6 0 0.784082 1.225723 0.494092 4 6 0 0.255734 2.392579 -0.339423 5 1 0 -1.987219 2.508081 -0.371898 6 1 0 -1.008272 1.041695 1.849048 7 1 0 1.334843 1.525897 1.411846 8 1 0 0.809264 3.118013 -0.887773 9 6 0 -1.280413 -0.420794 0.315066 10 6 0 1.577711 0.197493 -0.271739 11 8 0 1.607478 -0.024502 -1.456076 12 8 0 -0.727098 -1.486323 0.202753 13 8 0 2.383319 -0.457793 0.630961 14 8 0 -2.628188 -0.267660 0.072695 15 6 0 -3.343040 -1.450802 -0.378433 16 1 0 -4.377769 -1.096337 -0.430120 17 1 0 -2.961915 -1.749752 -1.360237 18 1 0 -3.219925 -2.259436 0.348838 19 6 0 3.161373 -1.577723 0.125477 20 1 0 3.499868 -1.388004 -0.899112 21 1 0 3.995632 -1.637599 0.830579 22 1 0 2.520982 -2.465812 0.168734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4267826 0.6923534 0.5316389 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 426.8616500883 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.009579 -0.005448 -0.006658 Ang= 1.48 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) = -0.206800559071 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208662 -0.000073459 0.000027703 2 6 -0.000000197 0.000006444 0.000153680 3 6 0.000142712 0.000294897 -0.000325893 4 6 -0.000211237 -0.000029643 0.000020431 5 1 0.000039153 -0.000002973 -0.000101349 6 1 0.000002939 -0.000029462 0.000035825 7 1 -0.000058080 0.000063667 -0.000034546 8 1 0.000005237 0.000097468 0.000044414 9 6 -0.000487298 -0.000345484 -0.000358365 10 6 -0.000197234 -0.000772642 0.000502303 11 8 0.000258534 0.000196196 0.000019220 12 8 -0.000068783 0.000369013 -0.000149698 13 8 0.000267059 0.000071783 0.000119625 14 8 0.000096388 0.000139384 0.000204435 15 6 0.000001783 -0.000099678 -0.000077847 16 1 0.000003416 0.000002126 0.000010460 17 1 0.000008942 0.000044659 0.000045814 18 1 0.000005955 0.000028000 0.000025761 19 6 -0.000217449 -0.000015928 -0.000309299 20 1 0.000047804 -0.000060558 0.000003187 21 1 0.000057832 0.000100608 0.000014976 22 1 0.000093861 0.000015582 0.000129162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772642 RMS 0.000189937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537698 RMS 0.000169030 Search for a local minimum. Step number 21 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -4.49D-05 DEPred=-3.77D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 2.4000D+00 1.4262D+00 Trust test= 1.19D+00 RLast= 4.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00016 0.00195 0.00311 0.01062 0.01077 Eigenvalues --- 0.01181 0.01427 0.01537 0.01992 0.03326 Eigenvalues --- 0.03521 0.03744 0.04214 0.04567 0.06792 Eigenvalues --- 0.06850 0.07854 0.09267 0.10289 0.10382 Eigenvalues --- 0.10962 0.11006 0.14571 0.15587 0.15941 Eigenvalues --- 0.15996 0.16007 0.16025 0.16071 0.16239 Eigenvalues --- 0.16562 0.19837 0.20395 0.23381 0.25080 Eigenvalues --- 0.25422 0.25501 0.25939 0.26892 0.29306 Eigenvalues --- 0.31338 0.31569 0.32575 0.34012 0.34065 Eigenvalues --- 0.34127 0.34249 0.34455 0.34488 0.34744 Eigenvalues --- 0.38100 0.38145 0.38932 0.40381 0.42541 Eigenvalues --- 0.45572 0.51369 0.55665 0.87639 1.02036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.28036315D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69411 1.03804 0.22227 -3.14368 2.18926 Iteration 1 RMS(Cart)= 0.04209975 RMS(Int)= 0.00128062 Iteration 2 RMS(Cart)= 0.00143892 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88864 0.00002 -0.00033 0.00021 -0.00012 2.88853 R2 2.53601 -0.00027 0.00012 -0.00002 0.00011 2.53612 R3 2.01265 -0.00006 0.00005 -0.00004 0.00002 2.01266 R4 2.98445 0.00050 -0.00110 0.00043 -0.00067 2.98378 R5 2.10227 -0.00003 -0.00084 0.00013 -0.00071 2.10156 R6 2.84262 0.00019 0.00028 0.00015 0.00043 2.84305 R7 2.88791 -0.00003 -0.00057 0.00040 -0.00017 2.88774 R8 2.10067 -0.00002 0.00097 -0.00010 0.00088 2.10155 R9 2.84942 0.00010 -0.00100 0.00014 -0.00086 2.84856 R10 2.01177 -0.00004 -0.00002 -0.00009 -0.00011 2.01166 R11 2.27877 0.00028 -0.00026 0.00011 -0.00016 2.27861 R12 2.60391 -0.00010 0.00000 -0.00034 -0.00035 2.60356 R13 2.27775 0.00005 0.00050 0.00004 0.00054 2.27828 R14 2.60019 0.00023 -0.00007 -0.00008 -0.00015 2.60005 R15 2.74832 -0.00004 0.00054 -0.00037 0.00017 2.74848 R16 2.74782 -0.00003 0.00027 -0.00018 0.00009 2.74791 R17 2.06921 0.00000 0.00003 0.00000 0.00003 2.06924 R18 2.06885 0.00006 -0.00015 0.00017 0.00003 2.06888 R19 2.06834 0.00001 -0.00012 -0.00002 -0.00014 2.06820 R20 2.07040 0.00003 -0.00005 0.00047 0.00042 2.07082 R21 2.06728 0.00005 0.00010 -0.00009 0.00002 2.06729 R22 2.07067 -0.00005 0.00000 -0.00017 -0.00017 2.07051 A1 1.64860 0.00018 -0.00022 0.00011 -0.00011 1.64849 A2 2.23351 -0.00012 0.00063 -0.00041 0.00022 2.23373 A3 2.40106 -0.00006 -0.00041 0.00030 -0.00011 2.40095 A4 1.49276 -0.00019 0.00015 -0.00005 0.00010 1.49285 A5 1.98936 0.00004 0.00203 -0.00027 0.00176 1.99112 A6 2.03509 0.00007 -0.00162 0.00253 0.00090 2.03599 A7 1.96529 -0.00001 0.00123 0.00004 0.00125 1.96654 A8 2.06369 0.00040 -0.00146 -0.00155 -0.00300 2.06069 A9 1.89485 -0.00026 -0.00011 -0.00057 -0.00068 1.89416 A10 1.49341 -0.00008 0.00026 -0.00010 0.00017 1.49358 A11 1.96342 -0.00015 -0.00030 0.00016 -0.00015 1.96327 A12 2.04688 0.00054 -0.00037 -0.00031 -0.00066 2.04621 A13 1.99919 0.00009 -0.00189 0.00047 -0.00142 1.99777 A14 2.01045 -0.00027 0.00234 -0.00138 0.00099 2.01144 A15 1.92057 -0.00010 -0.00010 0.00090 0.00078 1.92135 A16 1.64840 0.00009 -0.00017 0.00002 -0.00015 1.64825 A17 2.39335 0.00000 -0.00055 0.00024 -0.00031 2.39304 A18 2.24141 -0.00009 0.00072 -0.00027 0.00045 2.24187 A19 2.26445 0.00009 -0.00057 -0.00232 -0.00289 2.26156 A20 1.88730 0.00016 -0.00007 0.00184 0.00177 1.88908 A21 2.13014 -0.00024 0.00061 0.00043 0.00104 2.13117 A22 2.26223 0.00043 -0.00079 0.00075 -0.00004 2.26219 A23 1.87519 -0.00016 0.00013 -0.00002 0.00010 1.87529 A24 2.14415 -0.00027 0.00072 -0.00061 0.00010 2.14425 A25 2.03973 0.00015 0.00106 0.00115 0.00221 2.04194 A26 2.03198 0.00001 -0.00007 -0.00015 -0.00022 2.03176 A27 1.78832 0.00000 -0.00002 0.00006 0.00005 1.78837 A28 1.90633 0.00003 -0.00001 0.00014 0.00012 1.90645 A29 1.91739 0.00003 -0.00023 0.00003 -0.00019 1.91719 A30 1.95523 -0.00001 -0.00010 -0.00006 -0.00016 1.95507 A31 1.95716 0.00000 -0.00033 0.00013 -0.00020 1.95697 A32 1.93370 -0.00005 0.00063 -0.00027 0.00036 1.93406 A33 1.93583 -0.00014 0.00051 0.00144 0.00194 1.93777 A34 1.79888 0.00016 0.00106 0.00151 0.00257 1.80144 A35 1.87312 0.00021 -0.00199 -0.00182 -0.00380 1.86931 A36 1.95695 -0.00007 -0.00010 -0.00094 -0.00106 1.95589 A37 1.93674 -0.00007 0.00084 -0.00040 0.00044 1.93718 A38 1.95615 -0.00006 -0.00040 0.00034 -0.00005 1.95609 D1 -0.00467 0.00001 0.00225 -0.00139 0.00086 -0.00381 D2 1.96366 -0.00008 0.00386 -0.00139 0.00247 1.96613 D3 -2.08946 -0.00036 0.00412 -0.00009 0.00405 -2.08541 D4 3.13196 0.00014 0.00047 -0.00014 0.00031 3.13227 D5 -1.18289 0.00005 0.00207 -0.00015 0.00192 -1.18098 D6 1.04717 -0.00023 0.00234 0.00116 0.00350 1.05067 D7 0.00483 -0.00001 -0.00232 0.00143 -0.00089 0.00393 D8 3.13949 0.00015 -0.00086 -0.00080 -0.00167 3.13782 D9 -3.13096 -0.00016 -0.00023 -0.00001 -0.00025 -3.13121 D10 0.00370 0.00000 0.00123 -0.00225 -0.00103 0.00267 D11 0.00410 -0.00001 -0.00198 0.00122 -0.00076 0.00334 D12 2.00708 0.00004 -0.00394 0.00171 -0.00224 2.00484 D13 -2.02266 0.00025 -0.00477 0.00290 -0.00186 -2.02452 D14 -1.98811 0.00003 -0.00436 0.00153 -0.00284 -1.99095 D15 0.01487 0.00007 -0.00633 0.00202 -0.00432 0.01055 D16 2.26831 0.00028 -0.00716 0.00321 -0.00395 2.26436 D17 2.06175 0.00004 -0.00405 0.00380 -0.00025 2.06150 D18 -2.21846 0.00009 -0.00602 0.00429 -0.00173 -2.22019 D19 0.03498 0.00030 -0.00685 0.00548 -0.00136 0.03363 D20 2.28586 0.00020 0.01710 0.03306 0.05015 2.33601 D21 -0.91060 0.00022 0.01656 0.03209 0.04865 -0.86195 D22 0.54421 0.00016 0.01880 0.03246 0.05127 0.59548 D23 -2.65225 0.00017 0.01825 0.03149 0.04976 -2.60249 D24 -1.72191 0.00007 0.01846 0.03433 0.05278 -1.66913 D25 1.36482 0.00009 0.01792 0.03337 0.05127 1.41609 D26 -0.00467 0.00001 0.00225 -0.00139 0.00086 -0.00381 D27 -3.14024 -0.00013 0.00100 0.00055 0.00154 -3.13870 D28 -1.97227 0.00021 0.00266 -0.00157 0.00110 -1.97117 D29 1.17534 0.00007 0.00141 0.00037 0.00178 1.17712 D30 2.05713 0.00053 0.00237 -0.00201 0.00037 2.05750 D31 -1.07845 0.00039 0.00111 -0.00006 0.00105 -1.07740 D32 1.38198 0.00002 -0.00547 -0.02709 -0.03258 1.34940 D33 -1.82043 -0.00005 -0.00456 -0.02495 -0.02953 -1.84996 D34 -0.33576 -0.00002 -0.00706 -0.02598 -0.03301 -0.36877 D35 2.74502 -0.00009 -0.00614 -0.02384 -0.02996 2.71507 D36 -2.62767 0.00019 -0.00636 -0.02626 -0.03262 -2.66029 D37 0.45311 0.00012 -0.00545 -0.02412 -0.02957 0.42354 D38 -3.13271 -0.00003 0.00205 -0.00050 0.00156 -3.13115 D39 -0.04089 -0.00001 0.00153 -0.00148 0.00004 -0.04085 D40 3.05394 0.00012 0.00076 0.00516 0.00591 3.05985 D41 -0.14341 0.00008 0.00152 0.00718 0.00870 -0.13471 D42 0.62361 0.00012 -0.01798 -0.03459 -0.05257 0.57104 D43 2.72103 0.00006 -0.01727 -0.03412 -0.05137 2.66966 D44 -1.49457 0.00016 -0.01805 -0.03380 -0.05185 -1.54642 D45 3.07586 0.00001 0.00084 0.00279 0.00363 3.07949 D46 -1.13149 0.00000 0.00071 0.00281 0.00352 -1.12797 D47 0.99281 -0.00001 0.00133 0.00259 0.00392 0.99673 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.145978 0.001800 NO RMS Displacement 0.042217 0.001200 NO Predicted change in Energy=-1.134996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926938 -2.047608 -0.054002 2 6 0 -0.653470 -0.788350 -0.876149 3 6 0 0.868825 -1.059472 -0.556487 4 6 0 0.367424 -2.280614 0.213306 5 1 0 -1.868293 -2.492681 0.169830 6 1 0 -0.889531 -0.892502 -1.957900 7 1 0 1.458594 -1.299998 -1.468114 8 1 0 0.935060 -3.003376 0.750541 9 6 0 -1.265173 0.491305 -0.374392 10 6 0 1.593738 -0.030051 0.272382 11 8 0 1.555630 0.164956 1.461511 12 8 0 -0.768104 1.582579 -0.248030 13 8 0 2.424976 0.668835 -0.572402 14 8 0 -2.598671 0.259754 -0.116802 15 6 0 -3.369979 1.392948 0.368436 16 1 0 -4.382399 0.980472 0.430732 17 1 0 -2.988837 1.695123 1.349262 18 1 0 -3.304952 2.219791 -0.345646 19 6 0 3.152203 1.792203 -0.002695 20 1 0 3.402196 1.606585 1.047967 21 1 0 4.044582 1.857505 -0.632104 22 1 0 2.511575 2.675317 -0.103632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528542 0.000000 3 C 2.110371 1.578947 0.000000 4 C 1.342057 2.110921 1.528127 0.000000 5 H 1.065055 2.339789 3.173868 2.246173 0.000000 6 H 2.227217 1.112097 2.254696 2.867216 2.836509 7 H 2.872176 2.252337 1.112090 2.231464 3.895322 8 H 2.242280 3.174254 2.343389 1.064527 2.908062 9 C 2.581304 1.504479 2.644242 3.270214 3.092588 10 C 3.245130 2.635163 1.507393 2.563664 4.249791 11 O 3.654498 3.354634 2.458301 2.991766 4.522690 12 O 3.638837 2.455398 3.123318 4.052964 4.241788 13 O 4.345472 3.419427 2.325705 3.681047 5.383145 14 O 2.850010 2.336437 3.735935 3.919204 2.862081 15 C 4.240793 3.699523 4.983704 5.242834 4.170445 16 H 4.620005 4.329154 5.719381 5.765654 4.295531 17 H 4.497623 4.071121 5.108937 5.325540 4.492703 18 H 4.893945 4.044836 5.312102 5.835445 4.953493 19 C 5.602336 4.680312 3.694936 4.938572 6.602680 20 H 5.771382 5.087864 4.012493 5.001681 6.734475 21 H 6.348237 5.397388 4.312761 5.600021 7.384396 22 H 5.842246 4.755131 4.105162 5.409166 6.779839 6 7 8 9 10 6 H 0.000000 7 H 2.433030 0.000000 8 H 3.888519 2.845701 0.000000 9 C 2.136241 3.438590 4.280105 0.000000 10 C 3.447406 2.158787 3.082719 2.977164 0.000000 11 O 4.334674 3.276921 3.305890 3.381416 1.205615 12 O 3.010719 3.841359 4.992885 1.205788 2.906837 13 O 3.917057 2.369071 4.177938 3.699720 1.375885 14 O 2.763783 4.551953 4.887490 1.377747 4.220397 15 C 4.097284 5.825804 6.164984 2.407273 5.164556 16 H 4.627496 6.551592 6.651969 3.256471 6.063039 17 H 4.694700 6.057063 6.150718 2.718673 5.013571 18 H 4.256758 6.028285 6.816216 2.673796 5.425948 19 C 5.231260 3.818046 5.336728 4.619925 2.413522 20 H 5.805135 4.307723 5.237075 5.005126 2.559419 21 H 5.802219 4.166062 5.933717 5.488753 3.222979 22 H 5.266418 4.332864 5.955045 4.371160 2.881462 11 12 13 14 15 11 O 0.000000 12 O 3.214331 0.000000 13 O 2.268582 3.337050 0.000000 14 O 4.445028 2.262314 5.060825 0.000000 15 C 5.192726 2.680624 5.915321 1.454132 0.000000 16 H 6.081755 3.726443 6.887942 2.000228 1.094993 17 H 4.796477 2.737821 5.835704 2.088506 1.094805 18 H 5.577940 2.617473 5.940451 2.095935 1.094445 19 C 2.709406 3.933565 1.454435 5.952644 6.544922 20 H 2.378890 4.367102 2.111855 6.259476 6.809534 21 H 3.666447 4.835808 2.009881 6.852091 7.496173 22 H 3.108925 3.459944 2.062332 5.652409 6.038211 16 17 18 19 20 16 H 0.000000 17 H 1.815609 0.000000 18 H 1.816471 1.802197 0.000000 19 C 7.590585 6.288846 6.480377 0.000000 20 H 7.834086 6.398744 6.877791 1.095829 0.000000 21 H 8.538899 7.308978 7.364031 1.093965 1.816111 22 H 7.119333 5.772886 5.839354 1.095665 1.805983 21 22 21 H 0.000000 22 H 1.816097 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047290 2.108074 -0.098019 2 6 0 -0.735462 0.903515 0.789812 3 6 0 0.779581 1.226383 0.484075 4 6 0 0.240709 2.385289 -0.353615 5 1 0 -2.002554 2.499421 -0.360047 6 1 0 -0.997194 1.049285 1.860795 7 1 0 1.340146 1.536780 1.393011 8 1 0 0.786789 3.105767 -0.915689 9 6 0 -1.280710 -0.424899 0.340952 10 6 0 1.564968 0.191362 -0.280209 11 8 0 1.558933 -0.062475 -1.458784 12 8 0 -0.734103 -1.497786 0.277243 13 8 0 2.409031 -0.428099 0.612476 14 8 0 -2.617684 -0.265712 0.048810 15 6 0 -3.329071 -1.454292 -0.393578 16 1 0 -4.357090 -1.090818 -0.493939 17 1 0 -2.915781 -1.786309 -1.351469 18 1 0 -3.242171 -2.241886 0.361375 19 6 0 3.195701 -1.544217 0.111665 20 1 0 3.458093 -1.398719 -0.942290 21 1 0 4.077454 -1.539167 0.759158 22 1 0 2.592339 -2.449067 0.244644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4312806 0.6911201 0.5325393 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 426.8769142610 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004074 -0.001983 -0.002362 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206814841890 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278144 -0.000160292 -0.000043618 2 6 -0.000164273 0.000175107 0.000397012 3 6 0.000410256 0.000041210 -0.000752245 4 6 -0.000294225 -0.000024401 0.000156172 5 1 0.000026757 0.000026700 -0.000081505 6 1 -0.000011052 -0.000090972 -0.000066681 7 1 -0.000102603 0.000142980 0.000066428 8 1 0.000028737 0.000085086 0.000004672 9 6 -0.000757803 -0.000581142 -0.000399751 10 6 -0.000133787 -0.000511902 0.000963412 11 8 0.000367265 0.000152694 -0.000256799 12 8 -0.000029353 0.000597605 -0.000187332 13 8 0.000306737 -0.000016721 0.000162754 14 8 0.000209811 0.000209397 0.000167542 15 6 -0.000042188 -0.000120187 -0.000083711 16 1 0.000015856 -0.000006566 0.000016125 17 1 0.000022851 0.000055079 0.000050617 18 1 0.000021547 0.000051413 0.000028572 19 6 -0.000288777 -0.000064343 -0.000317212 20 1 0.000029590 -0.000055383 0.000007805 21 1 0.000019119 0.000062402 -0.000002229 22 1 0.000087392 0.000032235 0.000169972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963412 RMS 0.000264970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762386 RMS 0.000212612 Search for a local minimum. Step number 22 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -1.43D-05 DEPred=-1.13D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.4000D+00 5.1685D-01 Trust test= 1.26D+00 RLast= 1.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00009 0.00179 0.00293 0.01070 0.01107 Eigenvalues --- 0.01217 0.01408 0.01540 0.01905 0.03346 Eigenvalues --- 0.03523 0.03715 0.04192 0.04722 0.06696 Eigenvalues --- 0.06866 0.07856 0.08986 0.10292 0.10380 Eigenvalues --- 0.10959 0.10990 0.13591 0.15531 0.15950 Eigenvalues --- 0.15977 0.16000 0.16023 0.16049 0.16155 Eigenvalues --- 0.16503 0.19873 0.20373 0.23110 0.24750 Eigenvalues --- 0.25382 0.25703 0.26075 0.26863 0.29120 Eigenvalues --- 0.31157 0.31565 0.32520 0.33975 0.34059 Eigenvalues --- 0.34093 0.34231 0.34363 0.34484 0.34624 Eigenvalues --- 0.38098 0.38156 0.38919 0.40217 0.42020 Eigenvalues --- 0.46108 0.51524 0.56022 0.87357 1.06044 Eigenvalue 1 is 9.36D-05 Eigenvector: D42 D44 D43 D24 D25 1 -0.34358 -0.33873 -0.33555 0.29108 0.28080 D22 D20 D23 D21 D32 1 0.27989 0.27973 0.26960 0.26944 -0.18375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.32365814D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.50141 -2.32283 -0.48085 0.54087 -0.23860 Iteration 1 RMS(Cart)= 0.15778940 RMS(Int)= 0.02029212 Iteration 2 RMS(Cart)= 0.03145329 RMS(Int)= 0.00069349 Iteration 3 RMS(Cart)= 0.00104899 RMS(Int)= 0.00001812 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001808 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88853 0.00006 -0.00049 0.00000 -0.00050 2.88803 R2 2.53612 -0.00028 0.00017 0.00002 0.00020 2.53632 R3 2.01266 -0.00005 0.00005 0.00000 0.00005 2.01271 R4 2.98378 0.00076 -0.00159 0.00036 -0.00124 2.98254 R5 2.10156 0.00008 -0.00164 0.00011 -0.00154 2.10002 R6 2.84305 0.00027 0.00092 0.00016 0.00108 2.84413 R7 2.88774 0.00000 -0.00043 0.00050 0.00008 2.88782 R8 2.10155 -0.00014 0.00195 -0.00015 0.00180 2.10335 R9 2.84856 0.00031 -0.00184 -0.00023 -0.00207 2.84649 R10 2.01166 -0.00004 -0.00030 -0.00016 -0.00046 2.01120 R11 2.27861 0.00051 -0.00022 0.00035 0.00013 2.27874 R12 2.60356 -0.00022 -0.00109 -0.00135 -0.00244 2.60112 R13 2.27828 -0.00024 0.00135 0.00041 0.00176 2.28004 R14 2.60005 0.00006 -0.00062 -0.00048 -0.00110 2.59894 R15 2.74848 -0.00015 0.00036 -0.00073 -0.00037 2.74811 R16 2.74791 -0.00002 0.00023 0.00004 0.00027 2.74818 R17 2.06924 -0.00001 0.00004 -0.00007 -0.00003 2.06921 R18 2.06888 0.00007 0.00011 0.00028 0.00039 2.06927 R19 2.06820 0.00002 -0.00036 -0.00008 -0.00044 2.06776 R20 2.07082 0.00002 0.00126 0.00064 0.00190 2.07272 R21 2.06729 0.00002 -0.00008 -0.00008 -0.00015 2.06714 R22 2.07051 -0.00004 -0.00045 -0.00035 -0.00080 2.06970 A1 1.64849 0.00026 -0.00023 0.00011 -0.00013 1.64835 A2 2.23373 -0.00018 0.00040 -0.00033 0.00007 2.23381 A3 2.40095 -0.00008 -0.00018 0.00022 0.00005 2.40099 A4 1.49285 -0.00026 0.00026 0.00006 0.00035 1.49320 A5 1.99112 0.00004 0.00400 -0.00045 0.00354 1.99466 A6 2.03599 0.00013 0.00349 0.00456 0.00807 2.04406 A7 1.96654 -0.00003 0.00287 -0.00020 0.00263 1.96918 A8 2.06069 0.00053 -0.00763 -0.00276 -0.01039 2.05030 A9 1.89416 -0.00033 -0.00211 -0.00099 -0.00316 1.89100 A10 1.49358 -0.00010 0.00033 -0.00017 0.00015 1.49373 A11 1.96327 -0.00016 0.00006 0.00058 0.00064 1.96391 A12 2.04621 0.00059 -0.00258 -0.00139 -0.00396 2.04225 A13 1.99777 0.00012 -0.00302 0.00112 -0.00190 1.99587 A14 2.01144 -0.00032 0.00196 -0.00212 -0.00017 2.01127 A15 1.92135 -0.00011 0.00242 0.00154 0.00397 1.92532 A16 1.64825 0.00011 -0.00035 -0.00001 -0.00035 1.64790 A17 2.39304 0.00001 -0.00074 0.00032 -0.00043 2.39261 A18 2.24187 -0.00012 0.00108 -0.00033 0.00075 2.24262 A19 2.26156 0.00009 -0.00802 -0.00534 -0.01337 2.24819 A20 1.88908 0.00021 0.00498 0.00406 0.00903 1.89811 A21 2.13117 -0.00031 0.00281 0.00123 0.00403 2.13520 A22 2.26219 0.00054 -0.00010 0.00109 0.00097 2.26316 A23 1.87529 -0.00021 0.00018 -0.00034 -0.00019 1.87510 A24 2.14425 -0.00033 0.00034 -0.00054 -0.00022 2.14402 A25 2.04194 -0.00004 0.00569 0.00174 0.00743 2.04937 A26 2.03176 0.00002 -0.00066 -0.00025 -0.00091 2.03085 A27 1.78837 -0.00001 0.00003 -0.00002 0.00001 1.78837 A28 1.90645 0.00002 0.00035 0.00016 0.00051 1.90696 A29 1.91719 0.00004 -0.00056 -0.00007 -0.00064 1.91655 A30 1.95507 -0.00001 -0.00038 -0.00013 -0.00051 1.95456 A31 1.95697 0.00002 -0.00038 0.00034 -0.00003 1.95693 A32 1.93406 -0.00006 0.00087 -0.00026 0.00061 1.93467 A33 1.93777 -0.00014 0.00638 0.00215 0.00852 1.94629 A34 1.80144 0.00008 0.00657 0.00302 0.00958 1.81102 A35 1.86931 0.00026 -0.01119 -0.00397 -0.01514 1.85417 A36 1.95589 -0.00004 -0.00281 -0.00124 -0.00411 1.95178 A37 1.93718 -0.00010 0.00099 -0.00019 0.00082 1.93800 A38 1.95609 -0.00004 0.00016 0.00036 0.00054 1.95664 D1 -0.00381 0.00004 0.00171 -0.00059 0.00112 -0.00269 D2 1.96613 -0.00011 0.00541 -0.00083 0.00456 1.97069 D3 -2.08541 -0.00045 0.00956 0.00164 0.01121 -2.07420 D4 3.13227 0.00017 -0.00012 -0.00054 -0.00065 3.13162 D5 -1.18098 0.00002 0.00358 -0.00078 0.00278 -1.17820 D6 1.05067 -0.00031 0.00773 0.00169 0.00943 1.06010 D7 0.00393 -0.00004 -0.00177 0.00061 -0.00116 0.00277 D8 3.13782 0.00018 -0.00353 -0.00111 -0.00464 3.13318 D9 -3.13121 -0.00020 0.00036 0.00055 0.00091 -3.13030 D10 0.00267 0.00002 -0.00141 -0.00116 -0.00257 0.00010 D11 0.00334 -0.00003 -0.00150 0.00051 -0.00099 0.00236 D12 2.00484 0.00004 -0.00464 0.00172 -0.00292 2.00192 D13 -2.02452 0.00029 -0.00346 0.00325 -0.00021 -2.02474 D14 -1.99095 0.00004 -0.00626 0.00099 -0.00527 -1.99622 D15 0.01055 0.00012 -0.00940 0.00220 -0.00721 0.00334 D16 2.26436 0.00036 -0.00822 0.00373 -0.00450 2.25987 D17 2.06150 0.00006 0.00119 0.00525 0.00645 2.06795 D18 -2.22019 0.00014 -0.00195 0.00646 0.00451 -2.21568 D19 0.03363 0.00039 -0.00077 0.00799 0.00722 0.04085 D20 2.33601 0.00024 0.13951 0.07190 0.21137 2.54738 D21 -0.86195 0.00023 0.13476 0.07090 0.20565 -0.65631 D22 0.59548 0.00018 0.14155 0.07061 0.21220 0.80768 D23 -2.60249 0.00017 0.13680 0.06962 0.20647 -2.39601 D24 -1.66913 0.00009 0.14622 0.07429 0.22048 -1.44865 D25 1.41609 0.00008 0.14147 0.07330 0.21475 1.63084 D26 -0.00381 0.00004 0.00171 -0.00059 0.00112 -0.00269 D27 -3.13870 -0.00015 0.00326 0.00090 0.00416 -3.13454 D28 -1.97117 0.00024 0.00181 -0.00126 0.00055 -1.97062 D29 1.17712 0.00005 0.00336 0.00022 0.00358 1.18070 D30 2.05750 0.00059 -0.00069 -0.00257 -0.00326 2.05424 D31 -1.07740 0.00040 0.00086 -0.00108 -0.00022 -1.07762 D32 1.34940 0.00003 -0.09047 -0.04757 -0.13804 1.21135 D33 -1.84996 -0.00006 -0.08239 -0.04340 -0.12580 -1.97575 D34 -0.36877 0.00002 -0.09061 -0.04533 -0.13594 -0.50471 D35 2.71507 -0.00008 -0.08253 -0.04117 -0.12370 2.59137 D36 -2.66029 0.00023 -0.09036 -0.04648 -0.13684 -2.79713 D37 0.42354 0.00014 -0.08228 -0.04232 -0.12460 0.29894 D38 -3.13115 -0.00004 0.00426 -0.00076 0.00353 -3.12763 D39 -0.04085 -0.00004 -0.00048 -0.00193 -0.00245 -0.04330 D40 3.05985 0.00009 0.01342 0.00585 0.01927 3.07912 D41 -0.13471 0.00004 0.02081 0.00973 0.03053 -0.10418 D42 0.57104 0.00013 -0.15858 -0.06756 -0.22621 0.34483 D43 2.66966 0.00006 -0.15496 -0.06620 -0.22110 2.44856 D44 -1.54642 0.00017 -0.15649 -0.06607 -0.22256 -1.76898 D45 3.07949 0.00001 0.01072 0.00518 0.01590 3.09539 D46 -1.12797 0.00001 0.01046 0.00510 0.01555 -1.11241 D47 0.99673 -0.00003 0.01140 0.00483 0.01623 1.01296 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.627311 0.001800 NO RMS Displacement 0.176112 0.001200 NO Predicted change in Energy=-3.355331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936752 -2.041686 -0.120502 2 6 0 -0.666627 -0.786013 -0.948723 3 6 0 0.850619 -1.019445 -0.582017 4 6 0 0.353908 -2.242177 0.188372 5 1 0 -1.874452 -2.504684 0.081366 6 1 0 -0.870433 -0.902339 -2.034948 7 1 0 1.472543 -1.259932 -1.473218 8 1 0 0.920180 -2.943938 0.753673 9 6 0 -1.304844 0.494413 -0.481437 10 6 0 1.522634 0.037464 0.254803 11 8 0 1.348785 0.328976 1.412623 12 8 0 -0.878424 1.620283 -0.549805 13 8 0 2.478617 0.638490 -0.530257 14 8 0 -2.561673 0.211264 0.003160 15 6 0 -3.337789 1.342659 0.485350 16 1 0 -4.288711 0.875962 0.762691 17 1 0 -2.831464 1.786186 1.349045 18 1 0 -3.457942 2.078305 -0.315703 19 6 0 3.210993 1.755983 0.043891 20 1 0 3.149955 1.756783 1.139027 21 1 0 4.235947 1.602835 -0.306248 22 1 0 2.763386 2.663332 -0.375530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528278 0.000000 3 C 2.110134 1.578290 0.000000 4 C 1.342164 2.110662 1.528167 0.000000 5 H 1.065082 2.339606 3.173645 2.246319 0.000000 6 H 2.228814 1.111284 2.255381 2.870075 2.838018 7 H 2.871529 2.252941 1.113042 2.230926 3.894678 8 H 2.241972 3.173760 2.343626 1.064283 2.907732 9 C 2.587966 1.505048 2.635887 3.269408 3.104156 10 C 3.242267 2.630485 1.506296 2.562635 4.246503 11 O 3.632381 3.298642 2.458657 3.016521 4.493454 12 O 3.687509 2.448317 3.155755 4.120941 4.290199 13 O 4.360732 3.478057 2.324178 3.650898 5.403964 14 O 2.780548 2.343468 3.674345 3.815009 2.802635 15 C 4.193546 3.704446 4.925603 5.154404 4.136013 16 H 4.530821 4.337118 5.640347 5.621971 4.209706 17 H 4.516870 4.072158 5.015805 5.265119 4.575418 18 H 4.834132 4.049256 5.313255 5.783672 4.865069 19 C 5.626109 4.741620 3.696773 4.916207 6.634488 20 H 5.719787 5.038930 3.994544 4.971248 6.672587 21 H 6.330391 5.491320 4.291019 5.486255 7.372851 22 H 5.991098 4.898114 4.155017 5.494324 6.958928 6 7 8 9 10 6 H 0.000000 7 H 2.435765 0.000000 8 H 3.892407 2.846055 0.000000 9 C 2.133782 3.431506 4.277674 0.000000 10 C 3.442813 2.161435 3.082302 2.957276 0.000000 11 O 4.280982 3.296668 3.365990 3.264441 1.206544 12 O 2.927343 3.830846 5.076037 1.205857 2.986267 13 O 3.981756 2.346351 4.112298 3.786517 1.375302 14 O 2.873027 4.540816 4.758348 1.376455 4.095741 15 C 4.180881 5.809369 6.047910 2.405632 5.037896 16 H 4.761697 6.538607 6.459433 3.255288 5.893451 17 H 4.746074 5.980676 6.066579 2.711072 4.818046 18 H 4.305258 6.065752 6.747922 2.678061 5.412638 19 C 5.295875 3.797311 5.276445 4.718083 2.418336 20 H 5.771358 4.328753 5.217009 4.905580 2.527070 21 H 5.944697 4.146523 5.726333 5.653287 3.182331 22 H 5.354654 4.273546 6.009492 4.611499 2.971863 11 12 13 14 15 11 O 0.000000 12 O 3.237137 0.000000 13 O 2.268722 3.497717 0.000000 14 O 4.158380 2.263721 5.086411 0.000000 15 C 4.883786 2.682741 5.946250 1.454276 0.000000 16 H 5.701137 3.729171 6.893826 2.000343 1.094978 17 H 4.427413 2.729015 5.748560 2.089156 1.095012 18 H 5.399249 2.630304 6.112433 2.095426 1.094211 19 C 2.716172 4.134516 1.454239 5.975909 6.576646 20 H 2.314671 4.370197 2.118440 6.025074 6.533729 21 H 3.593457 5.120197 2.017015 6.945491 7.619436 22 H 3.263097 3.792242 2.050615 5.874717 6.301558 16 17 18 19 20 16 H 0.000000 17 H 1.815458 0.000000 18 H 1.816243 1.802552 0.000000 19 C 7.585293 6.181879 6.686397 0.000000 20 H 7.500082 5.985177 6.773767 1.096836 0.000000 21 H 8.622109 7.260986 7.708573 1.093884 1.814359 22 H 7.363580 5.919957 6.249061 1.095239 1.806972 21 22 21 H 0.000000 22 H 1.816010 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075312 2.097394 -0.095537 2 6 0 -0.736714 0.924418 0.823762 3 6 0 0.767009 1.225580 0.450779 4 6 0 0.203692 2.355713 -0.409900 5 1 0 -2.037723 2.484724 -0.336658 6 1 0 -0.959283 1.106016 1.897279 7 1 0 1.362941 1.568542 1.326053 8 1 0 0.731389 3.048915 -1.021214 9 6 0 -1.288872 -0.424038 0.446992 10 6 0 1.512622 0.155203 -0.302404 11 8 0 1.369974 -0.229687 -1.436978 12 8 0 -0.794019 -1.512980 0.600018 13 8 0 2.495458 -0.326163 0.530527 14 8 0 -2.555481 -0.256245 -0.065037 15 6 0 -3.254370 -1.466100 -0.468426 16 1 0 -4.229378 -1.081381 -0.785171 17 1 0 -2.711977 -1.938277 -1.294204 18 1 0 -3.337321 -2.147934 0.383349 19 6 0 3.302195 -1.434041 0.044118 20 1 0 3.253360 -1.517933 -1.048414 21 1 0 4.311728 -1.191848 0.388744 22 1 0 2.907317 -2.334986 0.525698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4371503 0.6901231 0.5384598 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 427.0441732573 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.017398 -0.006348 -0.006276 Ang= 2.24 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) = -0.206860926727 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345129 -0.000243973 -0.000279589 2 6 -0.000532338 0.000500608 0.000887994 3 6 0.000971750 -0.000655733 -0.001518820 4 6 -0.000414182 0.000071008 0.000487873 5 1 0.000034122 0.000062699 0.000033974 6 1 -0.000008577 -0.000243745 -0.000337201 7 1 -0.000180149 0.000305501 0.000327463 8 1 0.000085826 0.000000200 -0.000127105 9 6 -0.001425713 -0.001211540 -0.000417958 10 6 -0.000091087 0.000053133 0.002083345 11 8 0.000651481 -0.000030319 -0.000991457 12 8 0.000071281 0.001170460 -0.000262868 13 8 -0.000012931 -0.000153413 0.000304545 14 8 0.000536671 0.000344223 -0.000078573 15 6 -0.000170906 -0.000081077 0.000026428 16 1 0.000039580 -0.000018695 0.000035132 17 1 0.000038543 0.000047536 0.000044343 18 1 0.000044047 0.000095685 0.000000243 19 6 -0.000051354 -0.000148575 -0.000316687 20 1 -0.000054831 -0.000149152 -0.000073951 21 1 0.000134550 0.000187917 0.000020954 22 1 -0.000010912 0.000097250 0.000151915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083345 RMS 0.000519585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001373670 RMS 0.000340473 Search for a local minimum. Step number 23 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -4.61D-05 DEPred=-3.36D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-01 DXNew= 2.4000D+00 2.1747D+00 Trust test= 1.37D+00 RLast= 7.25D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00008 0.00172 0.00291 0.01070 0.01104 Eigenvalues --- 0.01214 0.01392 0.01564 0.01870 0.03354 Eigenvalues --- 0.03535 0.03708 0.04203 0.04707 0.06613 Eigenvalues --- 0.06853 0.07877 0.08906 0.10290 0.10381 Eigenvalues --- 0.10952 0.10983 0.13101 0.15542 0.15951 Eigenvalues --- 0.15983 0.16000 0.16029 0.16084 0.16183 Eigenvalues --- 0.16640 0.19840 0.20357 0.23097 0.24482 Eigenvalues --- 0.25402 0.25670 0.26081 0.26846 0.29006 Eigenvalues --- 0.31112 0.31601 0.32517 0.33852 0.34047 Eigenvalues --- 0.34086 0.34232 0.34296 0.34485 0.34620 Eigenvalues --- 0.38097 0.38164 0.38959 0.40129 0.41781 Eigenvalues --- 0.46002 0.51430 0.54168 0.87085 1.07478 Eigenvalue 1 is 8.18D-05 Eigenvector: D42 D44 D43 D24 D25 1 -0.32995 -0.32322 -0.32149 0.29423 0.28843 D20 D22 D21 D23 D32 1 0.28332 0.28245 0.27752 0.27665 -0.19010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.81326144D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.16993 -2.07395 -0.76100 2.92838 -1.26335 Iteration 1 RMS(Cart)= 0.08931515 RMS(Int)= 0.00500226 Iteration 2 RMS(Cart)= 0.00672952 RMS(Int)= 0.00001899 Iteration 3 RMS(Cart)= 0.00002456 RMS(Int)= 0.00001322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88803 0.00012 -0.00031 0.00005 -0.00027 2.88776 R2 2.53632 -0.00024 -0.00019 -0.00015 -0.00034 2.53598 R3 2.01271 -0.00005 -0.00005 -0.00010 -0.00016 2.01256 R4 2.98254 0.00137 0.00150 0.00059 0.00209 2.98463 R5 2.10002 0.00036 0.00084 0.00027 0.00111 2.10114 R6 2.84413 0.00046 -0.00023 0.00035 0.00012 2.84425 R7 2.88782 0.00003 0.00075 -0.00001 0.00074 2.88856 R8 2.10335 -0.00043 -0.00145 0.00051 -0.00094 2.10241 R9 2.84649 0.00081 0.00000 0.00087 0.00087 2.84735 R10 2.01120 -0.00002 -0.00017 -0.00005 -0.00022 2.01099 R11 2.27874 0.00113 0.00098 0.00056 0.00154 2.28028 R12 2.60112 -0.00052 -0.00180 -0.00137 -0.00317 2.59795 R13 2.28004 -0.00105 -0.00031 -0.00007 -0.00037 2.27966 R14 2.59894 -0.00012 -0.00009 0.00000 -0.00010 2.59885 R15 2.74811 -0.00009 -0.00028 -0.00074 -0.00103 2.74708 R16 2.74818 0.00010 0.00031 -0.00021 0.00011 2.74829 R17 2.06921 -0.00002 -0.00009 -0.00007 -0.00016 2.06905 R18 2.06927 0.00007 0.00049 0.00001 0.00050 2.06978 R19 2.06776 0.00006 0.00012 -0.00013 -0.00002 2.06774 R20 2.07272 -0.00007 0.00066 -0.00017 0.00049 2.07321 R21 2.06714 0.00009 0.00040 -0.00003 0.00037 2.06751 R22 2.06970 0.00003 -0.00046 0.00010 -0.00036 2.06934 A1 1.64835 0.00041 0.00032 0.00036 0.00068 1.64903 A2 2.23381 -0.00021 -0.00091 0.00074 -0.00017 2.23364 A3 2.40099 -0.00019 0.00059 -0.00109 -0.00049 2.40050 A4 1.49320 -0.00042 0.00004 -0.00035 -0.00031 1.49289 A5 1.99466 0.00004 -0.00281 0.00079 -0.00201 1.99265 A6 2.04406 0.00019 0.00713 0.00030 0.00745 2.05151 A7 1.96918 -0.00010 -0.00166 -0.00078 -0.00240 1.96678 A8 2.05030 0.00081 -0.00187 0.00031 -0.00158 2.04872 A9 1.89100 -0.00044 -0.00093 -0.00024 -0.00117 1.88983 A10 1.49373 -0.00014 -0.00061 0.00009 -0.00053 1.49320 A11 1.96391 -0.00014 0.00135 -0.00118 0.00017 1.96409 A12 2.04225 0.00069 -0.00178 0.00302 0.00124 2.04349 A13 1.99587 0.00020 0.00362 -0.00113 0.00249 1.99836 A14 2.01127 -0.00040 -0.00497 -0.00010 -0.00507 2.00619 A15 1.92532 -0.00017 0.00189 -0.00056 0.00134 1.92665 A16 1.64790 0.00015 0.00025 -0.00011 0.00014 1.64804 A17 2.39261 0.00003 0.00090 0.00004 0.00094 2.39356 A18 2.24262 -0.00018 -0.00117 0.00006 -0.00111 2.24151 A19 2.24819 0.00011 -0.00668 -0.00145 -0.00813 2.24006 A20 1.89811 0.00030 0.00512 0.00174 0.00686 1.90496 A21 2.13520 -0.00041 0.00155 -0.00001 0.00155 2.13675 A22 2.26316 0.00074 0.00171 0.00251 0.00422 2.26738 A23 1.87510 -0.00033 -0.00077 -0.00107 -0.00185 1.87325 A24 2.14402 -0.00041 -0.00071 -0.00131 -0.00202 2.14200 A25 2.04937 -0.00020 0.00297 -0.00024 0.00274 2.05211 A26 2.03085 0.00012 0.00040 -0.00043 -0.00003 2.03081 A27 1.78837 -0.00002 0.00020 -0.00039 -0.00019 1.78818 A28 1.90696 -0.00002 0.00014 -0.00019 -0.00005 1.90692 A29 1.91655 0.00006 0.00038 -0.00038 0.00000 1.91655 A30 1.95456 -0.00001 -0.00026 -0.00014 -0.00040 1.95416 A31 1.95693 0.00006 0.00067 0.00035 0.00102 1.95795 A32 1.93467 -0.00006 -0.00102 0.00065 -0.00037 1.93430 A33 1.94629 -0.00037 0.00058 -0.00129 -0.00071 1.94558 A34 1.81102 0.00037 0.00520 0.00465 0.00986 1.82088 A35 1.85417 0.00020 -0.00232 -0.00356 -0.00590 1.84827 A36 1.95178 -0.00004 -0.00176 -0.00076 -0.00250 1.94928 A37 1.93800 -0.00007 -0.00148 0.00127 -0.00024 1.93776 A38 1.95664 -0.00007 0.00020 -0.00032 -0.00012 1.95652 D1 -0.00269 0.00009 -0.00061 -0.00158 -0.00219 -0.00488 D2 1.97069 -0.00021 -0.00268 -0.00252 -0.00519 1.96549 D3 -2.07420 -0.00064 0.00016 -0.00180 -0.00166 -2.07586 D4 3.13162 0.00024 -0.00063 0.00021 -0.00043 3.13119 D5 -1.17820 -0.00006 -0.00270 -0.00073 -0.00343 -1.18162 D6 1.06010 -0.00049 0.00013 -0.00001 0.00010 1.06020 D7 0.00277 -0.00009 0.00064 0.00164 0.00227 0.00504 D8 3.13318 0.00025 -0.00085 0.00137 0.00051 3.13369 D9 -3.13030 -0.00027 0.00067 -0.00047 0.00020 -3.13010 D10 0.00010 0.00008 -0.00081 -0.00074 -0.00156 -0.00146 D11 0.00236 -0.00008 0.00054 0.00139 0.00192 0.00428 D12 2.00192 0.00007 0.00436 0.00007 0.00443 2.00635 D13 -2.02474 0.00034 0.00680 0.00096 0.00776 -2.01698 D14 -1.99622 0.00007 0.00372 0.00076 0.00450 -1.99172 D15 0.00334 0.00021 0.00754 -0.00055 0.00701 0.01035 D16 2.25987 0.00048 0.00999 0.00033 0.01034 2.27020 D17 2.06795 0.00006 0.00838 0.00160 0.00997 2.07791 D18 -2.21568 0.00021 0.01221 0.00028 0.01247 -2.20320 D19 0.04085 0.00048 0.01465 0.00117 0.01580 0.05665 D20 2.54738 0.00025 0.06861 0.04146 0.11008 2.65746 D21 -0.65631 0.00027 0.06876 0.04669 0.11542 -0.54088 D22 0.80768 0.00017 0.06532 0.04154 0.10686 0.91453 D23 -2.39601 0.00020 0.06547 0.04677 0.11221 -2.28381 D24 -1.44865 0.00005 0.07002 0.04262 0.11268 -1.33597 D25 1.63084 0.00007 0.07017 0.04784 0.11803 1.74887 D26 -0.00269 0.00009 -0.00061 -0.00158 -0.00219 -0.00488 D27 -3.13454 -0.00021 0.00068 -0.00135 -0.00068 -3.13523 D28 -1.97062 0.00029 -0.00221 -0.00021 -0.00241 -1.97303 D29 1.18070 -0.00002 -0.00092 0.00002 -0.00090 1.17980 D30 2.05424 0.00073 -0.00371 0.00182 -0.00188 2.05236 D31 -1.07762 0.00043 -0.00241 0.00205 -0.00037 -1.07799 D32 1.21135 0.00003 -0.05071 -0.02656 -0.07728 1.13407 D33 -1.97575 -0.00007 -0.04435 -0.02326 -0.06761 -2.04336 D34 -0.50471 0.00006 -0.04604 -0.02828 -0.07433 -0.57904 D35 2.59137 -0.00004 -0.03969 -0.02497 -0.06466 2.52671 D36 -2.79713 0.00030 -0.04853 -0.02604 -0.07457 -2.87170 D37 0.29894 0.00020 -0.04217 -0.02274 -0.06490 0.23405 D38 -3.12763 -0.00015 -0.00479 -0.01017 -0.01500 3.14055 D39 -0.04330 -0.00011 -0.00508 -0.00542 -0.01047 -0.05376 D40 3.07912 0.00010 0.01179 0.00792 0.01973 3.09885 D41 -0.10418 0.00004 0.01770 0.01107 0.02875 -0.07542 D42 0.34483 0.00009 -0.04762 -0.05143 -0.09901 0.24582 D43 2.44856 0.00008 -0.04618 -0.05021 -0.09641 2.35215 D44 -1.76898 0.00026 -0.04458 -0.04998 -0.09458 -1.86356 D45 3.09539 0.00004 0.00479 0.00294 0.00773 3.10312 D46 -1.11241 0.00000 0.00465 0.00249 0.00714 -1.10527 D47 1.01296 -0.00005 0.00373 0.00293 0.00665 1.01961 Item Value Threshold Converged? Maximum Force 0.001374 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.343965 0.001800 NO RMS Displacement 0.090382 0.001200 NO Predicted change in Energy=-4.218339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937911 -2.042611 -0.147869 2 6 0 -0.678767 -0.792618 -0.987848 3 6 0 0.838560 -0.996719 -0.599839 4 6 0 0.352062 -2.220120 0.176760 5 1 0 -1.870200 -2.518485 0.048607 6 1 0 -0.865282 -0.928298 -2.075536 7 1 0 1.475841 -1.232881 -1.480668 8 1 0 0.923504 -2.906422 0.755464 9 6 0 -1.338568 0.487987 -0.551874 10 6 0 1.481781 0.075355 0.241133 11 8 0 1.242780 0.419069 1.372509 12 8 0 -0.965010 1.621310 -0.731006 13 8 0 2.495176 0.628965 -0.505768 14 8 0 -2.535112 0.193866 0.057870 15 6 0 -3.307380 1.326132 0.544345 16 1 0 -4.208531 0.845347 0.938761 17 1 0 -2.740636 1.839897 1.328234 18 1 0 -3.530480 2.005964 -0.283504 19 6 0 3.235530 1.734792 0.079255 20 1 0 3.041448 1.823355 1.155409 21 1 0 4.283792 1.496573 -0.124230 22 1 0 2.905857 2.632262 -0.454592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528137 0.000000 3 C 2.110454 1.579396 0.000000 4 C 1.341984 2.111086 1.528560 0.000000 5 H 1.064999 2.339310 3.173899 2.245861 0.000000 6 H 2.227750 1.111873 2.255092 2.867676 2.837347 7 H 2.873710 2.253672 1.112546 2.232618 3.897108 8 H 2.242107 3.174048 2.343294 1.064169 2.907735 9 C 2.593776 1.505111 2.635629 3.274596 3.111605 10 C 3.239137 2.632820 1.506755 2.559222 4.242741 11 O 3.623096 3.275945 2.461302 3.031256 4.480244 12 O 3.710134 2.444371 3.181846 4.161166 4.308720 13 O 4.364802 3.511014 2.322945 3.629885 5.410202 14 O 2.755940 2.347912 3.637546 3.765267 2.792676 15 C 4.176359 3.707603 4.888110 5.109064 4.134286 16 H 4.496445 4.342117 5.588705 5.547679 4.192318 17 H 4.527975 4.067637 4.957267 5.232056 4.624997 18 H 4.809446 4.057145 5.310809 5.757236 4.830887 19 C 5.633645 4.779982 3.696997 4.895429 6.645282 20 H 5.699081 5.027611 3.985779 4.953811 6.648374 21 H 6.308134 5.532922 4.279291 5.418755 7.349978 22 H 6.059956 4.986351 4.179033 5.519609 7.042310 6 7 8 9 10 6 H 0.000000 7 H 2.434645 0.000000 8 H 3.889382 2.847121 0.000000 9 C 2.133404 3.427090 4.283470 0.000000 10 C 3.447170 2.162433 3.076882 2.958630 0.000000 11 O 4.260087 3.305128 3.397289 3.220459 1.206346 12 O 2.884130 3.829641 5.126054 1.206671 3.053164 13 O 4.022676 2.335796 4.069376 3.836613 1.375251 14 O 2.932406 4.526637 4.696854 1.374777 4.022817 15 C 4.232030 5.790374 5.988277 2.404247 4.959077 16 H 4.838297 6.518032 6.359807 3.253672 5.784394 17 H 4.771321 5.925417 6.023415 2.707075 4.703636 18 H 4.350236 6.081659 6.711853 2.679693 5.396782 19 C 5.343391 3.786416 5.229109 4.782804 2.419828 20 H 5.768288 4.329042 5.197734 4.886979 2.514750 21 H 6.016690 4.144205 5.608187 5.728094 3.163007 22 H 5.433833 4.247012 6.005912 4.756314 3.008288 11 12 13 14 15 11 O 0.000000 12 O 3.277880 0.000000 13 O 2.267262 3.606711 0.000000 14 O 4.006427 2.263878 5.080433 0.000000 15 C 4.713022 2.683347 5.937882 1.454333 0.000000 16 H 5.485129 3.729701 6.860989 2.000182 1.094893 17 H 4.229458 2.727838 5.678349 2.089373 1.095278 18 H 5.295718 2.632462 6.184987 2.095470 1.094203 19 C 2.715637 4.279478 1.453694 5.972873 6.572137 20 H 2.292239 4.432955 2.117662 5.912516 6.397519 21 H 3.556543 5.285230 2.024219 6.944613 7.622463 22 H 3.316979 4.010242 2.045599 5.984358 6.427143 16 17 18 19 20 16 H 0.000000 17 H 1.815361 0.000000 18 H 1.816787 1.802535 0.000000 19 C 7.546119 6.106190 6.781152 0.000000 20 H 7.318855 5.784690 6.730086 1.097096 0.000000 21 H 8.583332 7.181233 7.832477 1.094079 1.813196 22 H 7.466526 5.974043 6.469000 1.095048 1.806881 21 22 21 H 0.000000 22 H 1.815939 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076121 2.098811 -0.108579 2 6 0 -0.740875 0.944882 0.835488 3 6 0 0.762934 1.220038 0.438826 4 6 0 0.202029 2.337146 -0.440920 5 1 0 -2.036684 2.490843 -0.349101 6 1 0 -0.947763 1.158410 1.906872 7 1 0 1.373168 1.573007 1.299514 8 1 0 0.731216 3.010169 -1.072945 9 6 0 -1.306742 -0.410427 0.506410 10 6 0 1.486961 0.128038 -0.305239 11 8 0 1.284071 -0.325390 -1.404562 12 8 0 -0.858344 -1.496094 0.782675 13 8 0 2.527927 -0.289327 0.490696 14 8 0 -2.514093 -0.252126 -0.131756 15 6 0 -3.201784 -1.472007 -0.524253 16 1 0 -4.129523 -1.089601 -0.962268 17 1 0 -2.592900 -2.009504 -1.259095 18 1 0 -3.386551 -2.093539 0.357132 19 6 0 3.348453 -1.386617 0.004981 20 1 0 3.172311 -1.578659 -1.060718 21 1 0 4.375718 -1.060197 0.192553 22 1 0 3.075395 -2.256609 0.611350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4327411 0.6894815 0.5422986 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 427.0440640092 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009930 -0.001257 -0.001248 Ang= 1.16 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) = -0.206918174333 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150737 -0.000170340 -0.000483273 2 6 -0.000307049 0.000393304 0.000605211 3 6 0.000558081 -0.000541420 -0.000874321 4 6 -0.000138132 0.000247106 0.000443014 5 1 -0.000016071 0.000067905 0.000146687 6 1 0.000032468 -0.000158645 -0.000160901 7 1 -0.000081868 0.000205236 0.000225090 8 1 0.000035975 -0.000081876 -0.000152867 9 6 -0.000360973 -0.000625292 -0.000028060 10 6 -0.000488678 0.000418571 0.001103174 11 8 0.000439707 -0.000288904 -0.000469887 12 8 -0.000164499 0.000543315 -0.000294041 13 8 0.000368760 -0.000481646 -0.000128690 14 8 0.000310375 0.000058562 -0.000061895 15 6 -0.000227632 0.000122199 0.000036208 16 1 0.000010005 -0.000013580 0.000016819 17 1 0.000022585 -0.000014702 0.000009133 18 1 0.000011620 0.000059394 -0.000007936 19 6 -0.000083159 0.000123433 0.000061044 20 1 0.000077684 0.000043678 0.000095478 21 1 -0.000154634 -0.000026127 -0.000105838 22 1 0.000004698 0.000119830 0.000025854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103174 RMS 0.000313093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692567 RMS 0.000187677 Search for a local minimum. Step number 24 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -5.72D-05 DEPred=-4.22D-06 R= 1.36D+01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 3.6575D+00 1.1108D+00 Trust test= 1.36D+01 RLast= 3.70D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00009 0.00164 0.00290 0.00999 0.01074 Eigenvalues --- 0.01150 0.01400 0.01469 0.01840 0.03261 Eigenvalues --- 0.03578 0.03733 0.04026 0.04418 0.06253 Eigenvalues --- 0.06823 0.07836 0.08912 0.10284 0.10421 Eigenvalues --- 0.10897 0.10995 0.11425 0.15509 0.15869 Eigenvalues --- 0.15983 0.16007 0.16032 0.16065 0.16217 Eigenvalues --- 0.17193 0.19514 0.20280 0.22365 0.23265 Eigenvalues --- 0.25395 0.25687 0.25855 0.26699 0.27512 Eigenvalues --- 0.30206 0.31270 0.32045 0.32557 0.34039 Eigenvalues --- 0.34068 0.34232 0.34287 0.34483 0.34576 Eigenvalues --- 0.37233 0.38104 0.38184 0.39078 0.40634 Eigenvalues --- 0.43593 0.46847 0.51556 0.86260 0.99566 Eigenvalue 1 is 9.33D-05 Eigenvector: D42 D44 D43 D24 D25 1 0.32693 0.32099 0.31842 -0.29694 -0.28997 D20 D22 D21 D23 D32 1 -0.28658 -0.28469 -0.27960 -0.27771 0.18907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-9.89309366D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18256 0.60406 -2.88837 1.50556 0.59619 Iteration 1 RMS(Cart)= 0.01387135 RMS(Int)= 0.00010159 Iteration 2 RMS(Cart)= 0.00020228 RMS(Int)= 0.00002602 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88776 -0.00001 -0.00003 -0.00033 -0.00036 2.88740 R2 2.53598 -0.00009 -0.00047 0.00026 -0.00023 2.53575 R3 2.01256 0.00001 -0.00016 0.00011 -0.00006 2.01250 R4 2.98463 0.00069 0.00160 0.00021 0.00183 2.98646 R5 2.10114 0.00017 0.00155 -0.00017 0.00138 2.10251 R6 2.84425 0.00019 -0.00086 0.00040 -0.00046 2.84379 R7 2.88856 -0.00008 0.00103 -0.00063 0.00039 2.88895 R8 2.10241 -0.00027 -0.00190 0.00011 -0.00180 2.10061 R9 2.84735 0.00033 0.00114 -0.00019 0.00096 2.84831 R10 2.01099 -0.00001 -0.00009 0.00009 0.00000 2.01099 R11 2.28028 0.00050 0.00104 0.00015 0.00120 2.28147 R12 2.59795 -0.00016 -0.00114 -0.00044 -0.00158 2.59637 R13 2.27966 -0.00061 -0.00071 -0.00049 -0.00120 2.27846 R14 2.59885 0.00010 0.00027 0.00056 0.00083 2.59968 R15 2.74708 0.00015 -0.00103 0.00103 0.00000 2.74709 R16 2.74829 0.00023 -0.00019 0.00085 0.00066 2.74895 R17 2.06905 0.00000 -0.00014 0.00004 -0.00010 2.06895 R18 2.06978 0.00001 0.00042 -0.00016 0.00025 2.07003 R19 2.06774 0.00004 0.00020 0.00000 0.00019 2.06794 R20 2.07321 0.00008 0.00003 0.00002 0.00005 2.07326 R21 2.06751 -0.00012 0.00017 -0.00026 -0.00009 2.06741 R22 2.06934 0.00008 -0.00020 0.00042 0.00023 2.06957 A1 1.64903 0.00022 0.00035 0.00014 0.00050 1.64954 A2 2.23364 -0.00008 -0.00088 0.00097 0.00009 2.23372 A3 2.40050 -0.00014 0.00054 -0.00113 -0.00059 2.39991 A4 1.49289 -0.00023 0.00000 -0.00022 -0.00024 1.49265 A5 1.99265 0.00000 -0.00473 0.00126 -0.00346 1.98919 A6 2.05151 0.00011 0.00494 -0.00137 0.00358 2.05509 A7 1.96678 -0.00009 -0.00290 -0.00039 -0.00324 1.96354 A8 2.04872 0.00051 0.00191 0.00034 0.00222 2.05094 A9 1.88983 -0.00026 0.00023 0.00031 0.00061 1.89044 A10 1.49320 -0.00005 -0.00070 0.00021 -0.00049 1.49271 A11 1.96409 -0.00005 0.00078 0.00001 0.00078 1.96487 A12 2.04349 0.00034 0.00067 0.00031 0.00095 2.04444 A13 1.99836 0.00013 0.00444 -0.00091 0.00354 2.00191 A14 2.00619 -0.00024 -0.00584 0.00151 -0.00434 2.00185 A15 1.92665 -0.00009 0.00059 -0.00087 -0.00027 1.92638 A16 1.64804 0.00005 0.00033 -0.00013 0.00020 1.64825 A17 2.39356 0.00000 0.00120 -0.00030 0.00090 2.39446 A18 2.24151 -0.00005 -0.00155 0.00047 -0.00108 2.24043 A19 2.24006 0.00016 -0.00218 -0.00057 -0.00275 2.23731 A20 1.90496 0.00008 0.00241 0.00019 0.00261 1.90758 A21 2.13675 -0.00025 -0.00009 0.00035 0.00027 2.13702 A22 2.26738 0.00032 0.00235 0.00008 0.00245 2.26983 A23 1.87325 -0.00031 -0.00079 -0.00097 -0.00174 1.87151 A24 2.14200 -0.00002 -0.00156 0.00084 -0.00070 2.14130 A25 2.05211 -0.00006 -0.00085 0.00097 0.00012 2.05223 A26 2.03081 0.00015 0.00022 0.00072 0.00094 2.03176 A27 1.78818 -0.00001 -0.00003 -0.00013 -0.00017 1.78801 A28 1.90692 -0.00006 0.00005 -0.00059 -0.00054 1.90637 A29 1.91655 0.00006 0.00047 -0.00001 0.00046 1.91701 A30 1.95416 0.00000 0.00001 -0.00019 -0.00018 1.95398 A31 1.95795 0.00003 0.00085 0.00010 0.00095 1.95890 A32 1.93430 -0.00001 -0.00122 0.00072 -0.00050 1.93380 A33 1.94558 0.00017 -0.00227 0.00018 -0.00207 1.94351 A34 1.82088 -0.00024 0.00125 0.00063 0.00190 1.82278 A35 1.84827 0.00013 0.00290 -0.00087 0.00200 1.85027 A36 1.94928 0.00002 -0.00037 -0.00013 -0.00042 1.94886 A37 1.93776 -0.00005 -0.00150 0.00123 -0.00031 1.93746 A38 1.95652 -0.00003 0.00025 -0.00112 -0.00091 1.95560 D1 -0.00488 0.00008 -0.00210 0.00084 -0.00126 -0.00614 D2 1.96549 -0.00011 -0.00575 0.00044 -0.00528 1.96021 D3 -2.07586 -0.00040 -0.00519 0.00085 -0.00438 -2.08025 D4 3.13119 0.00013 -0.00038 -0.00113 -0.00151 3.12968 D5 -1.18162 -0.00007 -0.00403 -0.00153 -0.00553 -1.18715 D6 1.06020 -0.00035 -0.00347 -0.00112 -0.00463 1.05558 D7 0.00504 -0.00008 0.00217 -0.00087 0.00131 0.00635 D8 3.13369 0.00015 0.00069 0.00238 0.00307 3.13676 D9 -3.13010 -0.00014 0.00017 0.00142 0.00159 -3.12852 D10 -0.00146 0.00010 -0.00131 0.00467 0.00335 0.00189 D11 0.00428 -0.00007 0.00184 -0.00074 0.00111 0.00539 D12 2.00635 0.00004 0.00646 -0.00163 0.00484 2.01119 D13 -2.01698 0.00017 0.00875 -0.00261 0.00614 -2.01084 D14 -1.99172 0.00003 0.00727 -0.00197 0.00530 -1.98642 D15 0.01035 0.00014 0.01189 -0.00287 0.00903 0.01938 D16 2.27020 0.00028 0.01417 -0.00385 0.01033 2.28053 D17 2.07791 0.00002 0.00788 -0.00235 0.00551 2.08343 D18 -2.20320 0.00014 0.01250 -0.00325 0.00924 -2.19396 D19 0.05665 0.00027 0.01479 -0.00423 0.01054 0.06719 D20 2.65746 0.00027 0.00377 0.01520 0.01900 2.67646 D21 -0.54088 0.00012 0.00740 0.01453 0.02192 -0.51896 D22 0.91453 0.00018 -0.00038 0.01612 0.01571 0.93024 D23 -2.28381 0.00003 0.00326 0.01545 0.01863 -2.26518 D24 -1.33597 0.00011 0.00166 0.01610 0.01782 -1.31815 D25 1.74887 -0.00003 0.00529 0.01542 0.02074 1.76962 D26 -0.00488 0.00008 -0.00210 0.00084 -0.00126 -0.00614 D27 -3.13523 -0.00012 -0.00083 -0.00197 -0.00281 -3.13804 D28 -1.97303 0.00015 -0.00311 0.00083 -0.00228 -1.97531 D29 1.17980 -0.00006 -0.00184 -0.00198 -0.00383 1.17598 D30 2.05236 0.00040 -0.00265 0.00153 -0.00111 2.05124 D31 -1.07799 0.00019 -0.00138 -0.00128 -0.00266 -1.08065 D32 1.13407 0.00009 -0.00944 -0.00176 -0.01120 1.12288 D33 -2.04336 -0.00009 -0.00737 -0.00342 -0.01077 -2.05413 D34 -0.57904 0.00010 -0.00547 -0.00308 -0.00858 -0.58762 D35 2.52671 -0.00008 -0.00341 -0.00474 -0.00815 2.51855 D36 -2.87170 0.00023 -0.00712 -0.00233 -0.00945 -2.88115 D37 0.23405 0.00005 -0.00506 -0.00398 -0.00903 0.22502 D38 3.14055 0.00006 -0.00765 -0.00093 -0.00865 3.13191 D39 -0.05376 -0.00006 -0.00452 -0.00159 -0.00605 -0.05981 D40 3.09885 -0.00001 0.00422 -0.00182 0.00243 3.10128 D41 -0.07542 -0.00016 0.00625 -0.00334 0.00289 -0.07253 D42 0.24582 0.00016 0.01940 0.00092 0.02041 0.26623 D43 2.35215 0.00013 0.01882 0.00124 0.01996 2.37211 D44 -1.86356 0.00004 0.02083 -0.00013 0.02070 -1.84286 D45 3.10312 0.00002 -0.00017 -0.00125 -0.00142 3.10170 D46 -1.10527 -0.00002 -0.00016 -0.00180 -0.00196 -1.10723 D47 1.01961 -0.00004 -0.00135 -0.00129 -0.00264 1.01697 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.078715 0.001800 NO RMS Displacement 0.013904 0.001200 NO Predicted change in Energy=-2.054516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937106 -2.043685 -0.148472 2 6 0 -0.681744 -0.796368 -0.993224 3 6 0 0.836866 -0.994114 -0.603001 4 6 0 0.353193 -2.216954 0.176650 5 1 0 -1.867969 -2.521284 0.050407 6 1 0 -0.864313 -0.941975 -2.081043 7 1 0 1.476554 -1.226723 -1.481827 8 1 0 0.927365 -2.900549 0.755858 9 6 0 -1.347141 0.485148 -0.569435 10 6 0 1.475137 0.079046 0.241261 11 8 0 1.228970 0.428115 1.368776 12 8 0 -0.982748 1.618064 -0.772661 13 8 0 2.495994 0.627442 -0.500114 14 8 0 -2.531683 0.194134 0.062931 15 6 0 -3.300580 1.328634 0.550587 16 1 0 -4.193669 0.848423 0.963458 17 1 0 -2.723330 1.851223 1.321050 18 1 0 -3.538121 2.000686 -0.279728 19 6 0 3.237018 1.731323 0.087735 20 1 0 3.050866 1.808070 1.166221 21 1 0 4.284947 1.500776 -0.125785 22 1 0 2.899950 2.633286 -0.434031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527944 0.000000 3 C 2.110728 1.580365 0.000000 4 C 1.341864 2.111342 1.528768 0.000000 5 H 1.064970 2.339152 3.174165 2.245465 0.000000 6 H 2.225734 1.112602 2.254183 2.864449 2.836304 7 H 2.875937 2.254371 1.111595 2.234512 3.899931 8 H 2.242383 3.174287 2.342901 1.064170 2.907816 9 C 2.596215 1.504870 2.638035 3.278587 3.113535 10 C 3.236788 2.634851 1.507262 2.556277 4.239635 11 O 3.619907 3.275551 2.462597 3.030601 4.475275 12 O 3.714849 2.443100 3.187986 4.170527 4.312223 13 O 4.364029 3.516876 2.322227 3.624941 5.409411 14 O 2.755939 2.349219 3.633527 3.761487 2.795384 15 C 4.176988 3.709081 4.883070 5.105005 4.138167 16 H 4.495095 4.343680 5.581668 5.539816 4.194934 17 H 4.529945 4.066162 4.947010 5.227304 4.633033 18 H 4.810347 4.060970 5.311670 5.756656 4.831833 19 C 5.632919 4.786897 3.696735 4.890117 6.644317 20 H 5.698101 5.037725 3.985495 4.945453 6.647051 21 H 6.311383 5.540518 4.282694 5.419564 7.352985 22 H 6.056286 4.990366 4.176469 5.512144 7.038276 6 7 8 9 10 6 H 0.000000 7 H 2.433064 0.000000 8 H 3.885117 2.847901 0.000000 9 C 2.134189 3.425816 4.288674 0.000000 10 C 3.450885 2.161959 3.072923 2.964355 0.000000 11 O 4.261483 3.305409 3.398035 3.224324 1.205711 12 O 2.877446 3.826735 5.138362 1.207304 3.072102 13 O 4.031634 2.332584 4.060146 3.846394 1.375691 14 O 2.944060 4.524497 4.692784 1.373941 4.012437 15 C 4.244589 5.786325 5.983614 2.404546 4.946172 16 H 4.853775 6.514375 6.350030 3.253376 5.766183 17 H 4.778299 5.913451 6.018833 2.708134 4.683341 18 H 4.365002 6.083434 6.710820 2.679772 5.394152 19 C 5.354534 3.783225 5.218728 4.795762 2.420291 20 H 5.782396 4.324418 5.181578 4.909693 2.515551 21 H 6.025359 4.143088 5.605561 5.740100 3.170342 22 H 5.446542 4.245422 5.994185 4.761367 3.001708 11 12 13 14 15 11 O 0.000000 12 O 3.300519 0.000000 13 O 2.266679 3.627294 0.000000 14 O 3.987793 2.263844 5.077629 0.000000 15 C 4.690116 2.684603 5.932614 1.454682 0.000000 16 H 5.453986 3.730478 6.851458 2.000310 1.094840 17 H 4.200975 2.732693 5.661769 2.089386 1.095413 18 H 5.283531 2.630458 6.192327 2.096178 1.094304 19 C 2.715082 4.308078 1.453697 5.970048 6.566321 20 H 2.294473 4.479443 2.116232 5.914971 6.399197 21 H 3.566974 5.308561 2.025632 6.943297 7.617567 22 H 3.302281 4.027492 2.047183 5.974869 6.412344 16 17 18 19 20 16 H 0.000000 17 H 1.815317 0.000000 18 H 1.817406 1.802418 0.000000 19 C 7.534023 6.087790 6.790441 0.000000 20 H 7.310631 5.776432 6.748527 1.097122 0.000000 21 H 8.573153 7.164642 7.840536 1.094028 1.812916 22 H 7.447022 5.942492 6.470915 1.095168 1.806810 21 22 21 H 0.000000 22 H 1.815437 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071770 2.100707 -0.112738 2 6 0 -0.742560 0.949226 0.836117 3 6 0 0.763757 1.217507 0.440405 4 6 0 0.207648 2.334416 -0.442991 5 1 0 -2.030446 2.494764 -0.357320 6 1 0 -0.947921 1.172722 1.906519 7 1 0 1.375333 1.566508 1.300531 8 1 0 0.741064 3.004851 -1.074213 9 6 0 -1.314041 -0.406062 0.517937 10 6 0 1.483814 0.123724 -0.305917 11 8 0 1.275785 -0.334855 -1.401438 12 8 0 -0.875978 -1.490165 0.818608 13 8 0 2.530436 -0.288987 0.485776 14 8 0 -2.507791 -0.251322 -0.144431 15 6 0 -3.191738 -1.472942 -0.539352 16 1 0 -4.110286 -1.091652 -0.997132 17 1 0 -2.570895 -2.017408 -1.259103 18 1 0 -3.393189 -2.087671 0.343273 19 6 0 3.351948 -1.384719 -0.001794 20 1 0 3.184672 -1.564341 -1.071107 21 1 0 4.379081 -1.065531 0.198240 22 1 0 3.070619 -2.260746 0.592195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4290345 0.6890042 0.5428975 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 426.9596632119 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001039 0.000399 0.000432 Ang= 0.14 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) = -0.206944383191 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010240 -0.000100849 -0.000312795 2 6 -0.000031655 0.000049682 0.000170016 3 6 -0.000054404 -0.000177547 -0.000057863 4 6 0.000092480 0.000161819 0.000134677 5 1 -0.000053366 0.000055896 0.000141395 6 1 0.000001681 0.000063715 0.000037539 7 1 0.000040998 -0.000000082 -0.000039558 8 1 -0.000038075 -0.000087535 -0.000096163 9 6 0.000493658 0.000162284 -0.000027578 10 6 -0.000255169 0.000437625 -0.000142483 11 8 0.000101681 -0.000131887 0.000311009 12 8 -0.000416719 -0.000119481 -0.000144494 13 8 0.000617241 -0.000467868 -0.000192096 14 8 0.000006541 -0.000068670 0.000138937 15 6 -0.000043419 0.000150005 -0.000065326 16 1 -0.000004797 -0.000015596 -0.000025287 17 1 0.000002588 -0.000062545 -0.000024925 18 1 0.000001285 -0.000026775 0.000009357 19 6 -0.000327702 0.000252386 0.000267715 20 1 0.000144250 0.000135888 0.000118030 21 1 -0.000282282 -0.000251004 -0.000223636 22 1 -0.000005056 0.000040537 0.000023528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617241 RMS 0.000188771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722972 RMS 0.000127325 Search for a local minimum. Step number 25 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -2.62D-05 DEPred=-2.05D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 3.6575D+00 2.1046D-01 Trust test= 1.28D+00 RLast= 7.02D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 0 0 Eigenvalues --- 0.00010 0.00115 0.00279 0.00836 0.01075 Eigenvalues --- 0.01146 0.01399 0.01576 0.01861 0.03289 Eigenvalues --- 0.03565 0.03791 0.04316 0.04381 0.06196 Eigenvalues --- 0.06853 0.07783 0.08882 0.10287 0.10433 Eigenvalues --- 0.10936 0.11082 0.11323 0.15607 0.15860 Eigenvalues --- 0.15983 0.16007 0.16033 0.16065 0.16221 Eigenvalues --- 0.18095 0.19684 0.20301 0.22437 0.23956 Eigenvalues --- 0.25385 0.25791 0.26165 0.26590 0.27103 Eigenvalues --- 0.30087 0.31401 0.32104 0.32804 0.34038 Eigenvalues --- 0.34070 0.34226 0.34343 0.34484 0.34661 Eigenvalues --- 0.37213 0.38109 0.38183 0.39161 0.40630 Eigenvalues --- 0.43566 0.47536 0.51570 0.86585 1.02901 Eigenvalue 1 is 9.78D-05 Eigenvector: D42 D44 D43 D24 D25 1 0.32407 0.31879 0.31572 -0.29915 -0.29049 D20 D22 D21 D23 D32 1 -0.28797 -0.28708 -0.27931 -0.27842 0.18921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.16069703D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.40830 0.96800 0.10838 -3.34929 2.86461 Iteration 1 RMS(Cart)= 0.01144858 RMS(Int)= 0.00017432 Iteration 2 RMS(Cart)= 0.00017843 RMS(Int)= 0.00001978 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88740 -0.00003 0.00020 -0.00053 -0.00031 2.88708 R2 2.53575 -0.00003 -0.00021 0.00016 -0.00007 2.53568 R3 2.01250 0.00005 -0.00005 0.00007 0.00003 2.01253 R4 2.98646 0.00009 0.00103 -0.00024 0.00081 2.98727 R5 2.10251 -0.00005 0.00089 -0.00044 0.00045 2.10297 R6 2.84379 -0.00004 -0.00040 0.00022 -0.00018 2.84361 R7 2.88895 -0.00009 0.00058 -0.00066 -0.00009 2.88886 R8 2.10061 0.00005 -0.00093 0.00012 -0.00080 2.09981 R9 2.84831 0.00010 0.00121 -0.00071 0.00050 2.84881 R10 2.01099 -0.00002 0.00000 0.00005 0.00005 2.01104 R11 2.28147 -0.00021 0.00038 0.00009 0.00047 2.28194 R12 2.59637 0.00005 -0.00045 -0.00009 -0.00054 2.59583 R13 2.27846 0.00023 -0.00012 -0.00053 -0.00065 2.27782 R14 2.59968 0.00000 -0.00064 0.00096 0.00032 2.60000 R15 2.74709 -0.00003 -0.00105 0.00134 0.00029 2.74738 R16 2.74895 0.00002 -0.00049 0.00090 0.00041 2.74937 R17 2.06895 0.00000 -0.00009 0.00006 -0.00003 2.06892 R18 2.07003 -0.00005 0.00015 -0.00014 0.00001 2.07004 R19 2.06794 -0.00002 0.00006 0.00004 0.00010 2.06803 R20 2.07326 0.00010 -0.00013 0.00001 -0.00011 2.07315 R21 2.06741 -0.00017 0.00008 -0.00014 -0.00006 2.06735 R22 2.06957 0.00002 -0.00018 0.00039 0.00021 2.06978 A1 1.64954 0.00006 0.00020 -0.00001 0.00021 1.64975 A2 2.23372 -0.00001 -0.00071 0.00089 0.00017 2.23389 A3 2.39991 -0.00004 0.00052 -0.00090 -0.00039 2.39952 A4 1.49265 -0.00007 -0.00009 -0.00002 -0.00013 1.49252 A5 1.98919 0.00002 -0.00203 0.00100 -0.00102 1.98817 A6 2.05509 0.00005 0.00201 -0.00136 0.00064 2.05573 A7 1.96354 0.00001 -0.00131 0.00001 -0.00127 1.96227 A8 2.05094 0.00021 0.00166 -0.00041 0.00123 2.05216 A9 1.89044 -0.00017 -0.00037 0.00064 0.00033 1.89078 A10 1.49271 0.00003 -0.00033 0.00014 -0.00019 1.49252 A11 1.96487 -0.00004 0.00033 0.00010 0.00043 1.96529 A12 2.04444 0.00008 -0.00012 0.00011 -0.00004 2.04440 A13 2.00191 0.00000 0.00198 -0.00072 0.00126 2.00317 A14 2.00185 -0.00007 -0.00226 0.00124 -0.00103 2.00082 A15 1.92638 0.00000 0.00034 -0.00066 -0.00031 1.92607 A16 1.64825 -0.00001 0.00020 -0.00009 0.00010 1.64835 A17 2.39446 -0.00005 0.00049 -0.00028 0.00022 2.39468 A18 2.24043 0.00006 -0.00071 0.00040 -0.00031 2.24012 A19 2.23731 0.00031 0.00036 -0.00085 -0.00049 2.23682 A20 1.90758 -0.00013 0.00033 0.00009 0.00042 1.90800 A21 2.13702 -0.00019 -0.00060 0.00069 0.00009 2.13711 A22 2.26983 0.00005 0.00073 -0.00016 0.00059 2.27042 A23 1.87151 -0.00017 -0.00006 -0.00072 -0.00075 1.87076 A24 2.14130 0.00012 -0.00074 0.00084 0.00013 2.14143 A25 2.05223 -0.00013 -0.00177 0.00158 -0.00019 2.05204 A26 2.03176 -0.00009 -0.00038 0.00089 0.00051 2.03227 A27 1.78801 -0.00002 -0.00010 0.00001 -0.00009 1.78792 A28 1.90637 -0.00006 0.00020 -0.00064 -0.00043 1.90594 A29 1.91701 0.00000 -0.00002 0.00023 0.00021 1.91721 A30 1.95398 0.00003 0.00018 -0.00021 -0.00003 1.95394 A31 1.95890 0.00000 0.00036 0.00001 0.00038 1.95928 A32 1.93380 0.00004 -0.00058 0.00053 -0.00004 1.93375 A33 1.94351 0.00045 -0.00049 -0.00065 -0.00112 1.94239 A34 1.82278 -0.00072 -0.00013 -0.00036 -0.00047 1.82231 A35 1.85027 0.00008 0.00015 0.00185 0.00199 1.85226 A36 1.94886 0.00011 0.00034 -0.00022 0.00017 1.94902 A37 1.93746 -0.00003 -0.00078 0.00084 0.00005 1.93750 A38 1.95560 0.00008 0.00091 -0.00146 -0.00058 1.95503 D1 -0.00614 0.00001 -0.00201 0.00178 -0.00023 -0.00637 D2 1.96021 -0.00001 -0.00369 0.00188 -0.00178 1.95842 D3 -2.08025 -0.00021 -0.00419 0.00253 -0.00170 -2.08194 D4 3.12968 0.00001 -0.00048 -0.00061 -0.00109 3.12860 D5 -1.18715 -0.00001 -0.00216 -0.00051 -0.00264 -1.18979 D6 1.05558 -0.00020 -0.00267 0.00014 -0.00255 1.05303 D7 0.00635 -0.00001 0.00207 -0.00183 0.00024 0.00659 D8 3.13676 0.00007 0.00091 0.00104 0.00195 3.13871 D9 -3.12852 -0.00002 0.00029 0.00094 0.00123 -3.12728 D10 0.00189 0.00006 -0.00087 0.00381 0.00294 0.00483 D11 0.00539 -0.00001 0.00176 -0.00156 0.00020 0.00559 D12 2.01119 0.00001 0.00380 -0.00227 0.00154 2.01273 D13 -2.01084 0.00005 0.00452 -0.00305 0.00148 -2.00936 D14 -1.98642 0.00001 0.00414 -0.00264 0.00149 -1.98493 D15 0.01938 0.00002 0.00618 -0.00335 0.00283 0.02221 D16 2.28053 0.00006 0.00690 -0.00413 0.00277 2.28330 D17 2.08343 0.00005 0.00433 -0.00321 0.00111 2.08454 D18 -2.19396 0.00006 0.00638 -0.00392 0.00245 -2.19151 D19 0.06719 0.00011 0.00709 -0.00470 0.00239 0.06958 D20 2.67646 0.00026 -0.01104 0.00854 -0.00247 2.67399 D21 -0.51896 0.00004 -0.00922 0.00712 -0.00208 -0.52104 D22 0.93024 0.00019 -0.01309 0.00966 -0.00347 0.92677 D23 -2.26518 -0.00003 -0.01127 0.00825 -0.00308 -2.26826 D24 -1.31815 0.00016 -0.01248 0.00940 -0.00304 -1.32119 D25 1.76962 -0.00007 -0.01066 0.00799 -0.00265 1.76697 D26 -0.00614 0.00001 -0.00201 0.00177 -0.00023 -0.00637 D27 -3.13804 -0.00006 -0.00100 -0.00071 -0.00172 -3.13975 D28 -1.97531 0.00004 -0.00243 0.00168 -0.00075 -1.97606 D29 1.17598 -0.00003 -0.00142 -0.00081 -0.00224 1.17374 D30 2.05124 0.00010 -0.00269 0.00215 -0.00052 2.05072 D31 -1.08065 0.00004 -0.00168 -0.00034 -0.00201 -1.08266 D32 1.12288 0.00011 0.00396 0.00025 0.00421 1.12709 D33 -2.05413 -0.00005 0.00454 -0.00123 0.00332 -2.05081 D34 -0.58762 0.00007 0.00577 -0.00070 0.00506 -0.58256 D35 2.51855 -0.00009 0.00636 -0.00218 0.00418 2.52273 D36 -2.88115 0.00012 0.00466 -0.00017 0.00449 -2.87667 D37 0.22502 -0.00003 0.00524 -0.00165 0.00360 0.22862 D38 3.13191 0.00020 -0.00329 0.00099 -0.00234 3.12957 D39 -0.05981 0.00001 -0.00165 -0.00039 -0.00200 -0.06181 D40 3.10128 -0.00004 -0.00161 0.00069 -0.00091 3.10037 D41 -0.07253 -0.00018 -0.00103 -0.00067 -0.00170 -0.07423 D42 0.26623 0.00022 -0.00837 0.03849 0.03018 0.29641 D43 2.37211 0.00015 -0.00810 0.03767 0.02949 2.40161 D44 -1.84286 -0.00005 -0.00718 0.03668 0.02951 -1.81335 D45 3.10170 -0.00002 0.00106 -0.00344 -0.00238 3.09932 D46 -1.10723 -0.00003 0.00130 -0.00396 -0.00266 -1.10989 D47 1.01697 -0.00001 0.00070 -0.00356 -0.00286 1.01411 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.057012 0.001800 NO RMS Displacement 0.011456 0.001200 NO Predicted change in Energy=-8.390169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937191 -2.043596 -0.145825 2 6 0 -0.681272 -0.797229 -0.991509 3 6 0 0.837693 -0.995954 -0.601423 4 6 0 0.353029 -2.217919 0.178891 5 1 0 -1.868355 -2.520008 0.054564 6 1 0 -0.863129 -0.945081 -2.079390 7 1 0 1.477363 -1.228109 -1.479844 8 1 0 0.927138 -2.902399 0.757162 9 6 0 -1.346733 0.485010 -0.570348 10 6 0 1.476550 0.076568 0.243677 11 8 0 1.233728 0.422780 1.372433 12 8 0 -0.980091 1.617527 -0.773235 13 8 0 2.494715 0.627419 -0.499889 14 8 0 -2.533119 0.195976 0.058837 15 6 0 -3.301180 1.331330 0.546477 16 1 0 -4.197182 0.852259 0.954288 17 1 0 -2.725539 1.849818 1.320913 18 1 0 -3.533207 2.006682 -0.282786 19 6 0 3.235325 1.732091 0.087371 20 1 0 3.074935 1.787689 1.171220 21 1 0 4.280433 1.519090 -0.155954 22 1 0 2.874544 2.638775 -0.410018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527778 0.000000 3 C 2.110766 1.580795 0.000000 4 C 1.341826 2.111392 1.528721 0.000000 5 H 1.064984 2.339103 3.174232 2.245275 0.000000 6 H 2.225060 1.112842 2.253834 2.863388 2.836306 7 H 2.876577 2.254736 1.111170 2.235006 3.900928 8 H 2.242465 3.174362 2.342709 1.064196 2.907688 9 C 2.596496 1.504776 2.639306 3.279691 3.113316 10 C 3.236194 2.635413 1.507526 2.555615 4.238674 11 O 3.619531 3.277784 2.462875 3.028772 4.474337 12 O 3.714741 2.442945 3.188124 4.170659 4.312013 13 O 4.363217 3.515424 2.321933 3.625398 5.408335 14 O 2.757636 2.349260 3.635796 3.764459 2.796158 15 C 4.178260 3.709459 4.885099 5.107400 4.138572 16 H 4.497084 4.343796 5.584451 5.543613 4.195846 17 H 4.528596 4.066101 4.948778 5.227645 4.629664 18 H 4.812776 4.061741 5.312449 5.758752 4.834921 19 C 5.632058 4.785517 3.696662 4.890663 6.642964 20 H 5.701798 5.046611 3.987001 4.943519 6.651262 21 H 6.317945 5.539134 4.286764 5.431561 7.359770 22 H 6.043486 4.978763 4.170930 5.503847 7.023103 6 7 8 9 10 6 H 0.000000 7 H 2.432584 0.000000 8 H 3.883578 2.847839 0.000000 9 C 2.134535 3.426000 4.290374 0.000000 10 C 3.451739 2.161645 3.072420 2.966545 0.000000 11 O 4.264145 3.304584 3.395492 3.230642 1.205368 12 O 2.878659 3.825705 5.139004 1.207553 3.073068 13 O 4.030223 2.332017 4.061661 3.844732 1.375859 14 O 2.943279 4.525431 4.696911 1.373654 4.015703 15 C 4.245152 5.787156 5.987281 2.404874 4.949022 16 H 4.852787 6.515626 6.355704 3.253375 5.770433 17 H 4.779340 5.914580 6.020252 2.709368 4.686406 18 H 4.366922 6.082979 6.713811 2.679337 5.394457 19 C 5.353450 3.782774 5.220617 4.794065 2.420429 20 H 5.791618 4.321506 5.175075 4.927593 2.518552 21 H 6.018968 4.142100 5.623871 5.736379 3.178417 22 H 5.440683 4.248463 5.988265 4.741687 2.991089 11 12 13 14 15 11 O 0.000000 12 O 3.306403 0.000000 13 O 2.266617 3.623438 0.000000 14 O 3.995762 2.263857 5.077148 0.000000 15 C 4.698198 2.685331 5.931507 1.454902 0.000000 16 H 5.463889 3.730904 6.851764 2.000411 1.094824 17 H 4.208906 2.736056 5.662210 2.089271 1.095420 18 H 5.288872 2.628761 6.187515 2.096554 1.094355 19 C 2.715156 4.303893 1.453849 5.969540 6.564853 20 H 2.300762 4.500343 2.115534 5.934746 6.422882 21 H 3.580541 5.297531 2.025379 6.944153 7.616399 22 H 3.283298 4.004133 2.048878 5.952303 6.384659 16 17 18 19 20 16 H 0.000000 17 H 1.815289 0.000000 18 H 1.817665 1.802439 0.000000 19 C 7.534442 6.088299 6.784205 0.000000 20 H 7.335242 5.802737 6.769758 1.097062 0.000000 21 H 8.575970 7.167577 7.829867 1.093996 1.812943 22 H 7.420397 5.914347 6.440109 1.095278 1.806880 21 22 21 H 0.000000 22 H 1.815150 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070647 2.100869 -0.112026 2 6 0 -0.742579 0.948407 0.835766 3 6 0 0.764554 1.217422 0.441950 4 6 0 0.209065 2.335408 -0.440391 5 1 0 -2.029038 2.494725 -0.358105 6 1 0 -0.948172 1.172281 1.906294 7 1 0 1.375630 1.563871 1.302914 8 1 0 0.743361 3.007638 -1.068998 9 6 0 -1.314756 -0.406384 0.517168 10 6 0 1.485073 0.125182 -0.306714 11 8 0 1.280856 -0.328190 -1.404741 12 8 0 -0.875477 -1.490839 0.815794 13 8 0 2.528166 -0.292205 0.487473 14 8 0 -2.509565 -0.251394 -0.142631 15 6 0 -3.193107 -1.472577 -0.540398 16 1 0 -4.113887 -1.090699 -0.993139 17 1 0 -2.573832 -2.012448 -1.264955 18 1 0 -3.390019 -2.091848 0.340137 19 6 0 3.348991 -1.388331 -0.000822 20 1 0 3.206883 -1.543448 -1.077524 21 1 0 4.374142 -1.085422 0.231858 22 1 0 3.043520 -2.273608 0.567163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4279495 0.6888956 0.5427669 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 426.9226485583 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000765 0.000238 0.000219 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206953487585 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057882 -0.000112437 -0.000168241 2 6 0.000110546 -0.000064996 -0.000001727 3 6 -0.000316236 0.000058523 0.000236784 4 6 0.000182983 0.000054935 0.000004516 5 1 -0.000063915 0.000049293 0.000107340 6 1 -0.000023741 0.000141172 0.000104310 7 1 0.000092043 -0.000081738 -0.000172063 8 1 -0.000068274 -0.000064863 -0.000053850 9 6 0.000830197 0.000520652 -0.000116577 10 6 -0.000111110 0.000334985 -0.000693390 11 8 -0.000019395 0.000006162 0.000701943 12 8 -0.000537828 -0.000412184 -0.000056012 13 8 0.000766646 -0.000387233 -0.000170250 14 8 -0.000158593 -0.000075733 0.000260834 15 6 0.000067600 0.000105503 -0.000128914 16 1 -0.000009482 -0.000013271 -0.000045409 17 1 -0.000004617 -0.000063001 -0.000033253 18 1 0.000000086 -0.000060218 0.000023320 19 6 -0.000495886 0.000260511 0.000310572 20 1 0.000150997 0.000158904 0.000102972 21 1 -0.000332859 -0.000361108 -0.000272411 22 1 -0.000001280 0.000006144 0.000059506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830197 RMS 0.000263851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938455 RMS 0.000167846 Search for a local minimum. Step number 26 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 DE= -9.10D-06 DEPred=-8.39D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-02 DXNew= 3.6575D+00 1.6270D-01 Trust test= 1.09D+00 RLast= 5.42D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00009 0.00072 0.00265 0.00756 0.01075 Eigenvalues --- 0.01146 0.01399 0.01596 0.01845 0.03309 Eigenvalues --- 0.03552 0.03758 0.04267 0.04491 0.06196 Eigenvalues --- 0.06872 0.07737 0.08900 0.10290 0.10401 Eigenvalues --- 0.10925 0.11001 0.11496 0.15591 0.15859 Eigenvalues --- 0.15979 0.16002 0.16019 0.16065 0.16207 Eigenvalues --- 0.17724 0.19740 0.20029 0.22471 0.24636 Eigenvalues --- 0.25347 0.25888 0.26280 0.26967 0.27687 Eigenvalues --- 0.30321 0.31542 0.32253 0.33554 0.34040 Eigenvalues --- 0.34097 0.34218 0.34468 0.34518 0.34745 Eigenvalues --- 0.37274 0.38102 0.38182 0.39993 0.40902 Eigenvalues --- 0.43627 0.50589 0.51879 0.86908 1.12003 Eigenvalue 1 is 9.12D-05 Eigenvector: D42 D44 D43 D24 D25 1 -0.35463 -0.34823 -0.34547 0.28409 0.27622 D20 D22 D21 D23 D32 1 0.27338 0.27321 0.26551 0.26534 -0.18282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.07061384D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21291 -0.05515 0.25728 -0.71198 0.29694 Iteration 1 RMS(Cart)= 0.02641923 RMS(Int)= 0.00081957 Iteration 2 RMS(Cart)= 0.00086014 RMS(Int)= 0.00001055 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88708 0.00003 -0.00009 -0.00076 -0.00083 2.88625 R2 2.53568 0.00000 -0.00025 0.00014 -0.00012 2.53556 R3 2.01253 0.00005 -0.00008 0.00020 0.00012 2.01265 R4 2.98727 -0.00013 0.00170 0.00031 0.00202 2.98929 R5 2.10297 -0.00012 0.00123 -0.00013 0.00110 2.10407 R6 2.84361 -0.00011 -0.00038 -0.00007 -0.00045 2.84316 R7 2.88886 -0.00004 0.00033 -0.00036 -0.00005 2.88882 R8 2.09981 0.00021 -0.00138 -0.00074 -0.00212 2.09769 R9 2.84881 0.00002 0.00123 0.00010 0.00133 2.85014 R10 2.01104 -0.00002 0.00006 0.00001 0.00007 2.01110 R11 2.28194 -0.00054 0.00089 0.00037 0.00126 2.28321 R12 2.59583 0.00015 -0.00096 -0.00101 -0.00196 2.59387 R13 2.27782 0.00066 -0.00100 -0.00042 -0.00142 2.27639 R14 2.60000 -0.00008 0.00049 0.00004 0.00052 2.60052 R15 2.74738 -0.00022 -0.00026 0.00046 0.00021 2.74758 R16 2.74937 -0.00011 0.00016 0.00098 0.00114 2.75050 R17 2.06892 0.00000 -0.00008 -0.00005 -0.00013 2.06878 R18 2.07004 -0.00006 0.00014 -0.00005 0.00009 2.07013 R19 2.06803 -0.00005 0.00018 0.00000 0.00017 2.06820 R20 2.07315 0.00009 -0.00038 0.00026 -0.00012 2.07303 R21 2.06735 -0.00019 0.00017 -0.00064 -0.00047 2.06688 R22 2.06978 -0.00002 0.00017 0.00034 0.00051 2.07028 A1 1.64975 0.00000 0.00045 0.00007 0.00053 1.65028 A2 2.23389 0.00000 -0.00004 0.00056 0.00051 2.23440 A3 2.39952 0.00001 -0.00039 -0.00066 -0.00106 2.39845 A4 1.49252 -0.00002 -0.00030 0.00007 -0.00025 1.49227 A5 1.98817 0.00002 -0.00265 -0.00008 -0.00274 1.98543 A6 2.05573 0.00004 0.00140 0.00196 0.00334 2.05907 A7 1.96227 0.00005 -0.00256 -0.00076 -0.00332 1.95896 A8 2.05216 0.00010 0.00304 -0.00116 0.00186 2.05402 A9 1.89078 -0.00015 0.00062 -0.00008 0.00058 1.89136 A10 1.49252 0.00006 -0.00038 -0.00015 -0.00052 1.49200 A11 1.96529 -0.00005 0.00010 0.00147 0.00156 1.96685 A12 2.04440 0.00002 0.00183 -0.00322 -0.00140 2.04301 A13 2.00317 -0.00004 0.00243 0.00141 0.00383 2.00700 A14 2.00082 -0.00003 -0.00296 -0.00026 -0.00322 1.99761 A15 1.92607 0.00004 -0.00073 0.00059 -0.00014 1.92593 A16 1.64835 -0.00004 0.00022 0.00002 0.00023 1.64858 A17 2.39468 -0.00006 0.00071 -0.00011 0.00060 2.39528 A18 2.24012 0.00010 -0.00092 0.00011 -0.00081 2.23931 A19 2.23682 0.00038 0.00006 -0.00352 -0.00347 2.23335 A20 1.90800 -0.00018 0.00067 0.00202 0.00267 1.91067 A21 2.13711 -0.00021 -0.00049 0.00126 0.00076 2.13787 A22 2.27042 -0.00002 0.00198 -0.00017 0.00182 2.27224 A23 1.87076 -0.00007 -0.00114 -0.00097 -0.00210 1.86865 A24 2.14143 0.00009 -0.00086 0.00106 0.00021 2.14165 A25 2.05204 -0.00027 -0.00109 0.00027 -0.00082 2.05122 A26 2.03227 -0.00022 0.00051 0.00060 0.00111 2.03338 A27 1.78792 -0.00003 -0.00013 -0.00026 -0.00039 1.78753 A28 1.90594 -0.00004 -0.00035 -0.00098 -0.00133 1.90461 A29 1.91721 -0.00002 0.00031 0.00019 0.00050 1.91771 A30 1.95394 0.00004 -0.00005 0.00004 -0.00001 1.95393 A31 1.95928 -0.00001 0.00066 0.00054 0.00120 1.96048 A32 1.93375 0.00005 -0.00042 0.00037 -0.00006 1.93369 A33 1.94239 0.00052 -0.00339 0.00135 -0.00204 1.94035 A34 1.82231 -0.00094 0.00145 -0.00461 -0.00317 1.81914 A35 1.85226 0.00011 0.00278 0.00301 0.00579 1.85805 A36 1.94902 0.00017 0.00015 0.00035 0.00052 1.94954 A37 1.93750 -0.00004 -0.00038 0.00077 0.00039 1.93789 A38 1.95503 0.00015 -0.00048 -0.00100 -0.00150 1.95353 D1 -0.00637 -0.00003 -0.00149 0.00043 -0.00106 -0.00744 D2 1.95842 0.00003 -0.00472 -0.00038 -0.00509 1.95334 D3 -2.08194 -0.00014 -0.00507 0.00134 -0.00374 -2.08569 D4 3.12860 -0.00002 -0.00045 -0.00360 -0.00405 3.12455 D5 -1.18979 0.00003 -0.00368 -0.00441 -0.00807 -1.19786 D6 1.05303 -0.00014 -0.00403 -0.00269 -0.00673 1.04630 D7 0.00659 0.00003 0.00154 -0.00044 0.00111 0.00770 D8 3.13871 0.00004 0.00249 0.00280 0.00529 -3.13918 D9 -3.12728 0.00002 0.00033 0.00424 0.00457 -3.12271 D10 0.00483 0.00003 0.00127 0.00748 0.00876 0.01359 D11 0.00559 0.00002 0.00131 -0.00038 0.00093 0.00653 D12 2.01273 0.00000 0.00380 0.00125 0.00505 2.01779 D13 -2.00936 0.00002 0.00457 0.00050 0.00508 -2.00429 D14 -1.98493 0.00000 0.00459 -0.00024 0.00434 -1.98059 D15 0.02221 -0.00003 0.00708 0.00139 0.00845 0.03067 D16 2.28330 0.00000 0.00784 0.00064 0.00848 2.29178 D17 2.08454 0.00008 0.00333 0.00167 0.00500 2.08954 D18 -2.19151 0.00005 0.00582 0.00330 0.00912 -2.18239 D19 0.06958 0.00007 0.00659 0.00255 0.00914 0.07873 D20 2.67399 0.00025 -0.01461 0.03573 0.02115 2.69514 D21 -0.52104 0.00002 -0.01014 0.03046 0.02034 -0.50070 D22 0.92677 0.00019 -0.01692 0.03516 0.01821 0.94498 D23 -2.26826 -0.00004 -0.01246 0.02989 0.01739 -2.25087 D24 -1.32119 0.00017 -0.01653 0.03729 0.02077 -1.30042 D25 1.76697 -0.00006 -0.01207 0.03202 0.01996 1.78692 D26 -0.00637 -0.00003 -0.00149 0.00043 -0.00106 -0.00743 D27 -3.13975 -0.00004 -0.00233 -0.00237 -0.00470 3.13874 D28 -1.97606 0.00001 -0.00168 -0.00128 -0.00297 -1.97903 D29 1.17374 0.00000 -0.00252 -0.00408 -0.00660 1.16714 D30 2.05072 0.00002 -0.00010 -0.00325 -0.00335 2.04737 D31 -1.08266 0.00001 -0.00094 -0.00606 -0.00698 -1.08965 D32 1.12709 0.00011 0.00805 -0.01204 -0.00400 1.12309 D33 -2.05081 -0.00002 0.00830 -0.01464 -0.00634 -2.05715 D34 -0.58256 0.00004 0.00924 -0.00998 -0.00074 -0.58329 D35 2.52273 -0.00009 0.00950 -0.01257 -0.00308 2.51965 D36 -2.87667 0.00009 0.00915 -0.01230 -0.00316 -2.87982 D37 0.22862 -0.00004 0.00941 -0.01490 -0.00550 0.22312 D38 3.12957 0.00024 -0.00914 0.00576 -0.00339 3.12618 D39 -0.06181 0.00005 -0.00500 0.00067 -0.00431 -0.06612 D40 3.10037 -0.00006 0.00266 -0.00709 -0.00443 3.09594 D41 -0.07423 -0.00018 0.00296 -0.00947 -0.00651 -0.08074 D42 0.29641 0.00024 0.03572 0.04632 0.08206 0.37847 D43 2.40161 0.00015 0.03507 0.04467 0.07971 2.48132 D44 -1.81335 -0.00008 0.03638 0.04273 0.07912 -1.73423 D45 3.09932 -0.00004 -0.00225 -0.00461 -0.00686 3.09246 D46 -1.10989 -0.00002 -0.00253 -0.00513 -0.00766 -1.11756 D47 1.01411 0.00000 -0.00308 -0.00519 -0.00827 1.00584 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.118234 0.001800 NO RMS Displacement 0.026489 0.001200 NO Predicted change in Energy=-2.603073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937613 -2.045776 -0.145052 2 6 0 -0.681497 -0.802659 -0.994653 3 6 0 0.837926 -0.998999 -0.600827 4 6 0 0.352167 -2.219099 0.181672 5 1 0 -1.868882 -2.520739 0.058602 6 1 0 -0.858367 -0.958803 -2.082794 7 1 0 1.480932 -1.228690 -1.476036 8 1 0 0.926604 -2.903552 0.759715 9 6 0 -1.349405 0.481854 -0.585318 10 6 0 1.471073 0.075306 0.247555 11 8 0 1.222947 0.423547 1.373726 12 8 0 -0.989281 1.612351 -0.813532 13 8 0 2.494726 0.622668 -0.491551 14 8 0 -2.525620 0.199490 0.063423 15 6 0 -3.291053 1.339496 0.546116 16 1 0 -4.183064 0.863430 0.965832 17 1 0 -2.708853 1.864764 1.311089 18 1 0 -3.529473 2.007444 -0.287438 19 6 0 3.228728 1.732012 0.095470 20 1 0 3.124617 1.742385 1.187467 21 1 0 4.264772 1.560722 -0.210399 22 1 0 2.817074 2.645566 -0.347452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527337 0.000000 3 C 2.110927 1.581864 0.000000 4 C 1.341761 2.111517 1.528696 0.000000 5 H 1.065048 2.339023 3.174484 2.244815 0.000000 6 H 2.223204 1.113425 2.252832 2.860340 2.836611 7 H 2.878977 2.255955 1.110047 2.236742 3.904582 8 H 2.242697 3.174515 2.342277 1.064231 2.907378 9 C 2.598522 1.504536 2.641511 3.283103 3.114490 10 C 3.233403 2.635804 1.508230 2.553544 4.234436 11 O 3.615558 3.277149 2.463887 3.027017 4.467413 12 O 3.719063 2.441272 3.194226 4.179704 4.314713 13 O 4.361377 3.517537 2.320934 3.622075 5.405992 14 O 2.757979 2.350450 3.631948 3.761013 2.798388 15 C 4.180485 3.711142 4.881855 5.105827 4.142662 16 H 4.497832 4.345149 5.579732 5.539424 4.198941 17 H 4.533206 4.067156 4.943299 5.227176 4.637554 18 H 4.813170 4.062979 5.311411 5.757679 4.835468 19 C 5.629203 4.785685 3.695833 4.888078 6.638740 20 H 5.712048 5.072022 3.992761 4.938771 6.662102 21 H 6.330553 5.537707 4.295099 5.454286 7.372408 22 H 6.012265 4.954708 4.155007 5.479116 6.986685 6 7 8 9 10 6 H 0.000000 7 H 2.431731 0.000000 8 H 3.879179 2.847986 0.000000 9 C 2.135192 3.424930 4.295381 0.000000 10 C 3.453433 2.161312 3.071213 2.968848 0.000000 11 O 4.265008 3.304177 3.396236 3.233921 1.204616 12 O 2.870366 3.822614 5.151612 1.208220 3.088973 13 O 4.034395 2.329059 4.056957 3.847852 1.376135 14 O 2.954255 4.523504 4.693777 1.372616 4.002859 15 C 4.255738 5.784161 5.986461 2.405346 4.936108 16 H 4.865004 6.513105 6.351484 3.252889 5.753810 17 H 4.786990 5.906929 6.021412 2.712360 4.669587 18 H 4.376841 6.081898 6.713497 2.677472 5.387471 19 C 5.356274 3.780235 5.218184 4.794338 2.420156 20 H 5.818522 4.315465 5.157418 4.974795 2.529189 21 H 6.008363 4.139133 5.658111 5.729180 3.197020 22 H 5.432473 4.250746 5.965937 4.700828 2.961754 11 12 13 14 15 11 O 0.000000 12 O 3.330361 0.000000 13 O 2.266346 3.636131 0.000000 14 O 3.977292 2.263971 5.068624 0.000000 15 C 4.679754 2.687238 5.921641 1.455505 0.000000 16 H 5.439194 3.731926 6.839211 2.000570 1.094753 17 H 4.188088 2.744932 5.645312 2.088871 1.095467 18 H 5.277660 2.624014 6.184678 2.097504 1.094446 19 C 2.714622 4.316504 1.453958 5.955012 6.547114 20 H 2.321718 4.576578 2.114150 5.963991 6.460223 21 H 3.613214 5.288810 2.022882 6.930899 7.596825 22 H 3.231263 3.971537 2.053483 5.890373 6.309794 16 17 18 19 20 16 H 0.000000 17 H 1.815261 0.000000 18 H 1.818416 1.802516 0.000000 19 C 7.513097 6.062196 6.774641 0.000000 20 H 7.363688 5.836063 6.820742 1.096998 0.000000 21 H 8.557784 7.144145 7.807417 1.093747 1.813004 22 H 7.341843 5.822051 6.378829 1.095546 1.807289 21 22 21 H 0.000000 22 H 1.814249 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067078 2.103472 -0.113027 2 6 0 -0.742887 0.952031 0.836627 3 6 0 0.766247 1.217542 0.443802 4 6 0 0.213413 2.336080 -0.439462 5 1 0 -2.024327 2.497298 -0.363827 6 1 0 -0.946570 1.182308 1.906768 7 1 0 1.379030 1.558831 1.304165 8 1 0 0.750443 3.009128 -1.064916 9 6 0 -1.318285 -0.402844 0.525403 10 6 0 1.481908 0.123751 -0.308668 11 8 0 1.274814 -0.329047 -1.405566 12 8 0 -0.888073 -1.484895 0.847708 13 8 0 2.527766 -0.293180 0.482594 14 8 0 -2.500306 -0.252469 -0.155983 15 6 0 -3.181382 -1.476000 -0.552972 16 1 0 -4.096174 -1.095689 -1.018807 17 1 0 -2.554014 -2.020493 -1.267104 18 1 0 -3.388229 -2.089767 0.329251 19 6 0 3.342291 -1.394218 -0.005523 20 1 0 3.256095 -1.498623 -1.094134 21 1 0 4.359917 -1.130139 0.296111 22 1 0 2.984863 -2.295012 0.505395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4213539 0.6901386 0.5440235 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 426.9092797902 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000202 0.000523 0.000525 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206980871644 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231950 -0.000087155 0.000230603 2 6 0.000491486 -0.000425947 -0.000366922 3 6 -0.001035310 0.000630759 0.001056610 4 6 0.000407871 -0.000180964 -0.000356048 5 1 -0.000064898 0.000022314 0.000004287 6 1 -0.000103388 0.000341685 0.000248662 7 1 0.000230458 -0.000302891 -0.000480761 8 1 -0.000142875 -0.000012140 0.000049542 9 6 0.001538912 0.001308659 -0.000574023 10 6 0.000290110 -0.000110647 -0.001912956 11 8 -0.000350216 0.000389048 0.001511842 12 8 -0.000773773 -0.001000375 0.000281746 13 8 0.000911369 -0.000113381 -0.000145678 14 8 -0.000562942 -0.000107048 0.000546550 15 6 0.000374684 -0.000014450 -0.000247339 16 1 -0.000037217 0.000000388 -0.000084488 17 1 -0.000037961 -0.000062613 -0.000042438 18 1 -0.000014956 -0.000137014 0.000055635 19 6 -0.000751342 0.000313429 0.000453370 20 1 0.000106700 0.000163721 -0.000025443 21 1 -0.000245521 -0.000522768 -0.000361419 22 1 0.000000759 -0.000092610 0.000158667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912956 RMS 0.000546591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597998 RMS 0.000294390 Search for a local minimum. Step number 27 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 DE= -2.74D-05 DEPred=-2.60D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 3.6575D+00 4.5549D-01 Trust test= 1.05D+00 RLast= 1.52D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00008 0.00057 0.00261 0.00837 0.01078 Eigenvalues --- 0.01145 0.01397 0.01550 0.01826 0.03335 Eigenvalues --- 0.03563 0.03737 0.04225 0.04535 0.06126 Eigenvalues --- 0.06852 0.07715 0.08906 0.10297 0.10386 Eigenvalues --- 0.10935 0.10990 0.11250 0.15556 0.15860 Eigenvalues --- 0.15968 0.15990 0.16014 0.16066 0.16185 Eigenvalues --- 0.17057 0.19713 0.19935 0.22337 0.24728 Eigenvalues --- 0.25326 0.25832 0.26280 0.26949 0.28062 Eigenvalues --- 0.30380 0.31620 0.32293 0.33799 0.34039 Eigenvalues --- 0.34180 0.34239 0.34475 0.34543 0.34926 Eigenvalues --- 0.37238 0.38096 0.38179 0.40384 0.41425 Eigenvalues --- 0.43700 0.51051 0.53057 0.86871 1.17609 Eigenvalue 1 is 8.05D-05 Eigenvector: D42 D44 D43 D24 D25 1 -0.42815 -0.41907 -0.41701 0.23855 0.23173 D22 D20 D23 D21 D32 1 0.23137 0.22847 0.22455 0.22165 -0.16251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.26228760D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36980 -0.26633 0.13297 -0.09460 -0.14184 Iteration 1 RMS(Cart)= 0.07589090 RMS(Int)= 0.00912006 Iteration 2 RMS(Cart)= 0.01352199 RMS(Int)= 0.00022171 Iteration 3 RMS(Cart)= 0.00029978 RMS(Int)= 0.00000935 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88625 0.00013 -0.00046 -0.00037 -0.00083 2.88542 R2 2.53556 0.00004 -0.00015 0.00017 0.00001 2.53557 R3 2.01265 0.00005 0.00001 0.00021 0.00022 2.01287 R4 2.98929 -0.00063 0.00156 0.00093 0.00250 2.99179 R5 2.10407 -0.00027 0.00094 0.00024 0.00118 2.10525 R6 2.84316 -0.00024 -0.00028 -0.00018 -0.00045 2.84271 R7 2.88882 0.00002 0.00017 -0.00044 -0.00028 2.88854 R8 2.09769 0.00058 -0.00143 -0.00097 -0.00240 2.09529 R9 2.85014 -0.00018 0.00089 0.00112 0.00201 2.85215 R10 2.01110 -0.00004 0.00000 0.00022 0.00022 2.01133 R11 2.28321 -0.00122 0.00102 0.00014 0.00116 2.28436 R12 2.59387 0.00041 -0.00160 -0.00004 -0.00164 2.59223 R13 2.27639 0.00160 -0.00093 -0.00098 -0.00191 2.27449 R14 2.60052 -0.00013 0.00041 0.00031 0.00072 2.60124 R15 2.74758 -0.00046 -0.00004 0.00030 0.00026 2.74784 R16 2.75050 -0.00042 0.00064 0.00068 0.00132 2.75182 R17 2.06878 0.00000 -0.00010 -0.00003 -0.00013 2.06865 R18 2.07013 -0.00008 0.00017 -0.00031 -0.00015 2.06998 R19 2.06820 -0.00012 0.00012 0.00013 0.00025 2.06845 R20 2.07303 -0.00003 0.00003 -0.00123 -0.00120 2.07183 R21 2.06688 -0.00005 -0.00015 -0.00014 -0.00029 2.06659 R22 2.07028 -0.00014 0.00021 0.00061 0.00082 2.07110 A1 1.65028 -0.00015 0.00043 0.00013 0.00057 1.65085 A2 2.23440 0.00003 0.00020 0.00074 0.00094 2.23534 A3 2.39845 0.00012 -0.00064 -0.00091 -0.00156 2.39690 A4 1.49227 0.00011 -0.00021 -0.00016 -0.00038 1.49190 A5 1.98543 0.00005 -0.00222 -0.00021 -0.00245 1.98298 A6 2.05907 -0.00002 0.00320 -0.00238 0.00081 2.05988 A7 1.95896 0.00016 -0.00246 -0.00117 -0.00365 1.95531 A8 2.05402 -0.00014 0.00112 0.00272 0.00382 2.05785 A9 1.89136 -0.00010 0.00023 0.00093 0.00117 1.89253 A10 1.49200 0.00013 -0.00040 -0.00013 -0.00053 1.49147 A11 1.96685 -0.00008 0.00083 0.00062 0.00145 1.96830 A12 2.04301 -0.00011 -0.00012 -0.00108 -0.00121 2.04180 A13 2.00700 -0.00016 0.00274 0.00112 0.00386 2.01085 A14 1.99761 0.00010 -0.00304 0.00112 -0.00192 1.99568 A15 1.92593 0.00011 0.00004 -0.00126 -0.00121 1.92472 A16 1.64858 -0.00009 0.00017 0.00015 0.00032 1.64890 A17 2.39528 -0.00009 0.00059 -0.00016 0.00042 2.39570 A18 2.23931 0.00018 -0.00074 0.00002 -0.00073 2.23859 A19 2.23335 0.00065 -0.00314 0.00248 -0.00066 2.23269 A20 1.91067 -0.00039 0.00262 -0.00199 0.00063 1.91130 A21 2.13787 -0.00026 0.00057 -0.00057 0.00000 2.13787 A22 2.27224 -0.00018 0.00191 -0.00014 0.00176 2.27400 A23 1.86865 0.00022 -0.00153 -0.00060 -0.00214 1.86652 A24 2.14165 -0.00004 -0.00036 0.00054 0.00018 2.14182 A25 2.05122 -0.00051 0.00009 -0.00411 -0.00402 2.04721 A26 2.03338 -0.00049 0.00068 0.00066 0.00134 2.03472 A27 1.78753 -0.00002 -0.00022 -0.00021 -0.00044 1.78710 A28 1.90461 0.00002 -0.00067 -0.00150 -0.00217 1.90244 A29 1.91771 -0.00007 0.00031 0.00053 0.00084 1.91855 A30 1.95393 0.00005 -0.00011 0.00027 0.00015 1.95409 A31 1.96048 -0.00006 0.00085 0.00041 0.00126 1.96174 A32 1.93369 0.00007 -0.00020 0.00040 0.00020 1.93390 A33 1.94035 0.00049 -0.00146 -0.00518 -0.00666 1.93370 A34 1.81914 -0.00116 0.00063 -0.01064 -0.01003 1.80912 A35 1.85805 0.00015 0.00198 0.01368 0.01567 1.87372 A36 1.94954 0.00026 -0.00025 0.00281 0.00252 1.95206 A37 1.93789 -0.00006 0.00004 0.00056 0.00061 1.93850 A38 1.95353 0.00026 -0.00085 -0.00147 -0.00230 1.95123 D1 -0.00744 -0.00011 -0.00103 -0.00037 -0.00140 -0.00884 D2 1.95334 0.00011 -0.00405 -0.00175 -0.00579 1.94755 D3 -2.08569 -0.00001 -0.00283 -0.00292 -0.00576 -2.09144 D4 3.12455 -0.00010 -0.00203 -0.00326 -0.00529 3.11926 D5 -1.19786 0.00013 -0.00505 -0.00463 -0.00968 -1.20754 D6 1.04630 0.00000 -0.00383 -0.00581 -0.00965 1.03665 D7 0.00770 0.00012 0.00106 0.00038 0.00145 0.00915 D8 -3.13918 -0.00002 0.00296 0.00456 0.00753 -3.13165 D9 -3.12271 0.00010 0.00222 0.00373 0.00595 -3.11676 D10 0.01359 -0.00004 0.00412 0.00791 0.01203 0.02562 D11 0.00653 0.00010 0.00090 0.00032 0.00123 0.00776 D12 2.01779 -0.00003 0.00380 0.00156 0.00536 2.02315 D13 -2.00429 -0.00006 0.00458 -0.00071 0.00387 -2.00042 D14 -1.98059 -0.00002 0.00365 0.00073 0.00437 -1.97622 D15 0.03067 -0.00015 0.00655 0.00196 0.00851 0.03918 D16 2.29178 -0.00018 0.00733 -0.00031 0.00701 2.29879 D17 2.08954 0.00011 0.00468 -0.00194 0.00274 2.09228 D18 -2.18239 -0.00003 0.00758 -0.00071 0.00688 -2.17551 D19 0.07873 -0.00006 0.00836 -0.00298 0.00538 0.08411 D20 2.69514 0.00017 0.02767 -0.05478 -0.02710 2.66804 D21 -0.50070 0.00001 0.02886 -0.05648 -0.02761 -0.52831 D22 0.94498 0.00013 0.02524 -0.05480 -0.02956 0.91541 D23 -2.25087 -0.00003 0.02643 -0.05650 -0.03007 -2.28094 D24 -1.30042 0.00012 0.02756 -0.05632 -0.02875 -1.32917 D25 1.78692 -0.00004 0.02875 -0.05801 -0.02926 1.75766 D26 -0.00743 -0.00011 -0.00103 -0.00037 -0.00139 -0.00883 D27 3.13874 0.00000 -0.00268 -0.00398 -0.00665 3.13208 D28 -1.97903 -0.00006 -0.00206 -0.00112 -0.00319 -1.98222 D29 1.16714 0.00005 -0.00371 -0.00474 -0.00845 1.15869 D30 2.04737 -0.00016 -0.00182 -0.00145 -0.00327 2.04410 D31 -1.08965 -0.00004 -0.00347 -0.00507 -0.00853 -1.09818 D32 1.12309 0.00009 -0.01465 0.04711 0.03246 1.15555 D33 -2.05715 0.00007 -0.01414 0.04102 0.02689 -2.03026 D34 -0.58329 -0.00007 -0.01232 0.04719 0.03486 -0.54843 D35 2.51965 -0.00009 -0.01181 0.04110 0.02930 2.54895 D36 -2.87982 -0.00003 -0.01351 0.04577 0.03225 -2.84757 D37 0.22312 -0.00005 -0.01300 0.03969 0.02669 0.24981 D38 3.12618 0.00024 -0.00567 0.00305 -0.00262 3.12356 D39 -0.06612 0.00013 -0.00472 0.00159 -0.00312 -0.06925 D40 3.09594 -0.00006 0.00164 -0.01108 -0.00944 3.08650 D41 -0.08074 -0.00009 0.00218 -0.01661 -0.01443 -0.09517 D42 0.37847 0.00025 0.02425 0.20332 0.22753 0.60600 D43 2.48132 0.00012 0.02357 0.19759 0.22121 2.70253 D44 -1.73423 -0.00006 0.02379 0.19701 0.22079 -1.51344 D45 3.09246 -0.00009 -0.00202 -0.01616 -0.01818 3.07427 D46 -1.11756 -0.00003 -0.00256 -0.01663 -0.01919 -1.13674 D47 1.00584 0.00003 -0.00303 -0.01676 -0.01979 0.98605 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.391162 0.001800 NO RMS Displacement 0.085385 0.001200 NO Predicted change in Energy=-3.459508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939339 -2.045322 -0.126544 2 6 0 -0.675391 -0.807305 -0.980395 3 6 0 0.844197 -1.013983 -0.587177 4 6 0 0.349611 -2.228592 0.198044 5 1 0 -1.873882 -2.511000 0.084037 6 1 0 -0.851322 -0.969749 -2.068404 7 1 0 1.485993 -1.245872 -1.461085 8 1 0 0.920533 -2.919121 0.772550 9 6 0 -1.337391 0.482434 -0.578855 10 6 0 1.483759 0.057465 0.261897 11 8 0 1.259118 0.388334 1.397120 12 8 0 -0.956605 1.610151 -0.789890 13 8 0 2.487496 0.621355 -0.492649 14 8 0 -2.533000 0.211463 0.036598 15 6 0 -3.295837 1.357368 0.511474 16 1 0 -4.212548 0.890565 0.885731 17 1 0 -2.733682 1.854031 1.309710 18 1 0 -3.487095 2.047220 -0.316549 19 6 0 3.212579 1.738779 0.090457 20 1 0 3.316817 1.611934 1.174457 21 1 0 4.180717 1.711526 -0.417393 22 1 0 2.653724 2.651040 -0.147520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526897 0.000000 3 C 2.111123 1.583187 0.000000 4 C 1.341767 2.111731 1.528550 0.000000 5 H 1.065163 2.339225 3.174829 2.244254 0.000000 6 H 2.221582 1.114048 2.251838 2.857222 2.837973 7 H 2.881381 2.257207 1.108779 2.238262 3.908544 8 H 2.242993 3.174832 2.341845 1.064349 2.906780 9 C 2.598573 1.504295 2.645497 3.286215 3.112539 10 C 3.231718 2.636863 1.509294 2.552729 4.231123 11 O 3.616275 3.290054 2.464972 3.018822 4.466096 12 O 3.715213 2.441202 3.189052 4.173507 4.311500 13 O 4.357567 3.504685 2.320280 3.629023 5.400540 14 O 2.767572 2.350080 3.646406 3.780131 2.801517 15 C 4.187894 3.711903 4.895939 5.123148 4.143541 16 H 4.511988 4.344730 5.600664 5.569144 4.205083 17 H 4.526306 4.069872 4.962348 5.235486 4.614654 18 H 4.824527 4.061365 5.310771 5.767815 4.851835 19 C 5.621826 4.769232 3.694066 4.893689 6.628178 20 H 5.760468 5.141384 4.014056 4.950488 6.717958 21 H 6.357159 5.499388 4.311565 5.529979 7.398604 22 H 5.913235 4.872046 4.110971 5.407325 6.870189 6 7 8 9 10 6 H 0.000000 7 H 2.430663 0.000000 8 H 3.874345 2.847567 0.000000 9 C 2.136318 3.425911 4.300592 0.000000 10 C 3.455152 2.160407 3.072142 2.974281 0.000000 11 O 4.278809 3.300218 3.382896 3.264229 1.203606 12 O 2.881244 3.817546 5.145791 1.208834 3.077737 13 O 4.020239 2.329681 4.073214 3.828380 1.376517 14 O 2.941826 4.529812 4.719013 1.371747 4.026020 15 C 4.248164 5.790834 6.011182 2.406209 4.959494 16 H 4.846187 6.522675 6.393360 3.252402 5.790608 17 H 4.788389 5.923881 6.035297 2.719851 4.702379 18 H 4.372459 6.073386 6.728883 2.671814 5.385454 19 C 5.339672 3.781074 5.235911 4.767453 2.417649 20 H 5.878318 4.297098 5.141417 5.100150 2.570844 21 H 5.936033 4.134856 5.786852 5.655639 3.235883 22 H 5.393074 4.274923 5.905690 4.562664 2.874556 11 12 13 14 15 11 O 0.000000 12 O 3.344439 0.000000 13 O 2.265930 3.595539 0.000000 14 O 4.032675 2.263721 5.064928 0.000000 15 C 4.740361 2.688765 5.915820 1.456202 0.000000 16 H 5.518414 3.731847 6.845656 2.000772 1.094684 17 H 4.254217 2.761485 5.659389 2.087850 1.095388 18 H 5.311789 2.611218 6.144903 2.098812 1.094576 19 C 2.710549 4.263056 1.454096 5.945357 6.533162 20 H 2.404350 4.703275 2.109091 6.121798 6.650681 21 H 3.684974 5.151806 2.015226 6.894222 7.542353 22 H 3.074195 3.811897 2.065518 5.734766 6.124144 16 17 18 19 20 16 H 0.000000 17 H 1.815233 0.000000 18 H 1.819233 1.802685 0.000000 19 C 7.515613 6.071069 6.719108 0.000000 20 H 7.569351 6.056851 6.978953 1.096363 0.000000 21 H 8.533406 7.128261 7.675819 1.093594 1.813900 22 H 7.163280 5.637631 6.172749 1.095979 1.807500 21 22 21 H 0.000000 22 H 1.813071 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063814 2.104070 -0.107052 2 6 0 -0.741620 0.945725 0.834140 3 6 0 0.770015 1.219936 0.451714 4 6 0 0.217722 2.345197 -0.423058 5 1 0 -2.020745 2.495021 -0.363982 6 1 0 -0.948982 1.170222 1.905450 7 1 0 1.378713 1.550228 1.317614 8 1 0 0.756631 3.029556 -1.034669 9 6 0 -1.315078 -0.407150 0.511993 10 6 0 1.490999 0.135513 -0.311291 11 8 0 1.309902 -0.284952 -1.424432 12 8 0 -0.870154 -1.491931 0.806226 13 8 0 2.512086 -0.312028 0.496104 14 8 0 -2.512464 -0.253855 -0.139511 15 6 0 -3.193899 -1.474790 -0.546317 16 1 0 -4.129819 -1.092699 -0.966309 17 1 0 -2.586434 -1.988275 -1.299440 18 1 0 -3.359064 -2.117537 0.324138 19 6 0 3.315895 -1.418852 0.002923 20 1 0 3.433890 -1.359506 -1.085456 21 1 0 4.270152 -1.296720 0.522946 22 1 0 2.809382 -2.346054 0.294316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4167483 0.6912703 0.5433982 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 426.8466219797 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005218 0.001258 0.001068 Ang= -0.63 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) = -0.207013367743 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294906 -0.000125869 0.000727993 2 6 0.000928373 -0.000789045 -0.000700474 3 6 -0.001864616 0.001383568 0.001952039 4 6 0.000568861 -0.000444083 -0.000817440 5 1 -0.000070618 0.000011628 -0.000183869 6 1 -0.000203389 0.000549466 0.000438787 7 1 0.000361402 -0.000541859 -0.000842775 8 1 -0.000235318 0.000107463 0.000201783 9 6 0.002578698 0.002142153 -0.000989860 10 6 0.000686074 -0.000758613 -0.003294696 11 8 -0.000671699 0.000806830 0.002457330 12 8 -0.001094852 -0.001620322 0.000530581 13 8 0.001055665 0.000314328 -0.000214956 14 8 -0.001157462 -0.000134246 0.000917721 15 6 0.000734314 -0.000254651 -0.000388486 16 1 -0.000070510 0.000033924 -0.000132159 17 1 -0.000067336 -0.000018379 -0.000047932 18 1 -0.000050100 -0.000194201 0.000091843 19 6 -0.001001586 0.000241663 0.000717444 20 1 -0.000102380 0.000157902 -0.000217356 21 1 -0.000134606 -0.000640107 -0.000487017 22 1 0.000105989 -0.000227549 0.000281500 ------------------------------------------------------------------- Cartesian Forces: Max 0.003294696 RMS 0.000928841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002664877 RMS 0.000476196 Search for a local minimum. Step number 28 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 25 26 27 28 DE= -3.25D-05 DEPred=-3.46D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 3.6575D+00 1.2110D+00 Trust test= 9.39D-01 RLast= 4.04D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00012 0.00036 0.00256 0.00832 0.01079 Eigenvalues --- 0.01144 0.01400 0.01545 0.01829 0.03323 Eigenvalues --- 0.03571 0.03736 0.04217 0.04454 0.06116 Eigenvalues --- 0.06848 0.07692 0.08923 0.10302 0.10412 Eigenvalues --- 0.10955 0.11008 0.11241 0.15547 0.15853 Eigenvalues --- 0.15944 0.15988 0.16010 0.16074 0.16163 Eigenvalues --- 0.16673 0.19663 0.19829 0.22286 0.24695 Eigenvalues --- 0.25301 0.25801 0.26291 0.26939 0.28329 Eigenvalues --- 0.30424 0.31685 0.32331 0.33785 0.34039 Eigenvalues --- 0.34179 0.34266 0.34455 0.34481 0.35348 Eigenvalues --- 0.37273 0.38095 0.38182 0.40464 0.41890 Eigenvalues --- 0.43719 0.51102 0.55505 0.86838 1.21247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.79967456D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09702 0.82931 -1.78137 0.00000 0.85504 Iteration 1 RMS(Cart)= 0.03838004 RMS(Int)= 0.00124758 Iteration 2 RMS(Cart)= 0.00136058 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00001135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88542 0.00023 -0.00027 0.00003 -0.00025 2.88517 R2 2.53557 -0.00003 0.00014 0.00017 0.00032 2.53590 R3 2.01287 0.00002 0.00016 0.00004 0.00020 2.01306 R4 2.99179 -0.00127 -0.00015 -0.00043 -0.00059 2.99121 R5 2.10525 -0.00048 -0.00043 -0.00018 -0.00061 2.10463 R6 2.84271 -0.00043 0.00008 0.00022 0.00029 2.84300 R7 2.88854 0.00007 -0.00033 0.00007 -0.00026 2.88828 R8 2.09529 0.00099 0.00003 0.00071 0.00073 2.09602 R9 2.85215 -0.00053 0.00018 -0.00018 0.00000 2.85215 R10 2.01133 -0.00009 0.00004 -0.00013 -0.00009 2.01124 R11 2.28436 -0.00195 -0.00014 -0.00006 -0.00021 2.28416 R12 2.59223 0.00084 -0.00016 -0.00028 -0.00044 2.59178 R13 2.27449 0.00266 0.00008 0.00037 0.00044 2.27493 R14 2.60124 -0.00016 -0.00043 0.00018 -0.00025 2.60099 R15 2.74784 -0.00081 -0.00003 -0.00037 -0.00040 2.74744 R16 2.75182 -0.00078 0.00026 0.00005 0.00031 2.75213 R17 2.06865 0.00000 -0.00002 0.00002 -0.00001 2.06864 R18 2.06998 -0.00008 -0.00016 -0.00002 -0.00018 2.06980 R19 2.06845 -0.00018 -0.00006 -0.00010 -0.00017 2.06828 R20 2.07183 -0.00024 -0.00017 -0.00093 -0.00110 2.07072 R21 2.06659 0.00012 -0.00033 0.00068 0.00035 2.06695 R22 2.07110 -0.00030 0.00018 -0.00020 -0.00002 2.07108 A1 1.65085 -0.00030 -0.00007 -0.00009 -0.00016 1.65068 A2 2.23534 0.00001 0.00034 0.00031 0.00064 2.23598 A3 2.39690 0.00030 -0.00030 -0.00024 -0.00054 2.39636 A4 1.49190 0.00024 0.00004 0.00010 0.00015 1.49205 A5 1.98298 0.00006 0.00106 0.00078 0.00185 1.98483 A6 2.05988 -0.00005 -0.00044 0.00182 0.00139 2.06127 A7 1.95531 0.00028 0.00042 0.00059 0.00102 1.95633 A8 2.05785 -0.00040 -0.00085 -0.00146 -0.00230 2.05555 A9 1.89253 -0.00007 -0.00016 -0.00140 -0.00158 1.89095 A10 1.49147 0.00020 0.00004 0.00011 0.00014 1.49161 A11 1.96830 -0.00012 0.00056 0.00000 0.00056 1.96886 A12 2.04180 -0.00025 -0.00219 -0.00061 -0.00279 2.03901 A13 2.01085 -0.00029 -0.00018 -0.00067 -0.00085 2.01000 A14 1.99568 0.00020 0.00142 0.00045 0.00187 1.99756 A15 1.92472 0.00020 0.00025 0.00054 0.00078 1.92550 A16 1.64890 -0.00014 -0.00002 -0.00013 -0.00014 1.64875 A17 2.39570 -0.00012 -0.00036 -0.00024 -0.00060 2.39510 A18 2.23859 0.00026 0.00037 0.00037 0.00074 2.23933 A19 2.23269 0.00092 -0.00052 -0.00206 -0.00258 2.23011 A20 1.91130 -0.00060 -0.00005 0.00169 0.00163 1.91294 A21 2.13787 -0.00032 0.00039 0.00034 0.00073 2.13859 A22 2.27400 -0.00040 -0.00075 0.00111 0.00035 2.27435 A23 1.86652 0.00065 -0.00002 0.00043 0.00040 1.86692 A24 2.14182 -0.00024 0.00070 -0.00138 -0.00069 2.14113 A25 2.04721 -0.00104 -0.00109 -0.00213 -0.00322 2.04399 A26 2.03472 -0.00077 -0.00008 -0.00034 -0.00042 2.03430 A27 1.78710 0.00000 -0.00018 0.00011 -0.00007 1.78703 A28 1.90244 0.00012 -0.00061 -0.00048 -0.00109 1.90135 A29 1.91855 -0.00010 -0.00002 0.00032 0.00030 1.91886 A30 1.95409 0.00006 0.00019 -0.00014 0.00004 1.95413 A31 1.96174 -0.00014 0.00010 -0.00019 -0.00009 1.96165 A32 1.93390 0.00006 0.00043 0.00035 0.00078 1.93468 A33 1.93370 0.00027 0.00019 -0.00347 -0.00330 1.93040 A34 1.80912 -0.00130 -0.00513 -0.00274 -0.00787 1.80125 A35 1.87372 0.00028 0.00348 0.00554 0.00902 1.88274 A36 1.95206 0.00040 0.00094 0.00104 0.00195 1.95401 A37 1.93850 -0.00011 0.00064 -0.00015 0.00047 1.93897 A38 1.95123 0.00040 -0.00033 -0.00026 -0.00056 1.95067 D1 -0.00884 -0.00019 0.00016 -0.00052 -0.00036 -0.00919 D2 1.94755 0.00023 0.00077 0.00024 0.00100 1.94855 D3 -2.09144 0.00015 0.00117 0.00073 0.00191 -2.08953 D4 3.11926 -0.00016 -0.00205 -0.00149 -0.00355 3.11571 D5 -1.20754 0.00025 -0.00144 -0.00073 -0.00219 -1.20973 D6 1.03665 0.00017 -0.00103 -0.00024 -0.00127 1.03538 D7 0.00915 0.00019 -0.00016 0.00054 0.00037 0.00952 D8 -3.13165 -0.00011 0.00134 0.00030 0.00163 -3.13002 D9 -3.11676 0.00017 0.00240 0.00166 0.00405 -3.11271 D10 0.02562 -0.00013 0.00390 0.00142 0.00531 0.03093 D11 0.00776 0.00016 -0.00014 0.00046 0.00032 0.00807 D12 2.02315 -0.00007 -0.00025 -0.00023 -0.00049 2.02266 D13 -2.00042 -0.00013 -0.00143 -0.00002 -0.00146 -2.00188 D14 -1.97622 -0.00003 -0.00137 -0.00048 -0.00184 -1.97806 D15 0.03918 -0.00027 -0.00149 -0.00117 -0.00265 0.03653 D16 2.29879 -0.00032 -0.00267 -0.00096 -0.00362 2.29517 D17 2.09228 0.00016 -0.00077 0.00230 0.00153 2.09381 D18 -2.17551 -0.00008 -0.00089 0.00161 0.00072 -2.17479 D19 0.08411 -0.00013 -0.00207 0.00182 -0.00025 0.08386 D20 2.66804 0.00013 0.00283 0.04905 0.05186 2.71991 D21 -0.52831 0.00000 -0.00080 0.04831 0.04750 -0.48081 D22 0.91541 0.00010 0.00354 0.04870 0.05225 0.96766 D23 -2.28094 -0.00002 -0.00009 0.04796 0.04789 -2.23306 D24 -1.32917 0.00011 0.00381 0.05043 0.05423 -1.27493 D25 1.75766 -0.00002 0.00017 0.04969 0.04987 1.80753 D26 -0.00883 -0.00019 0.00016 -0.00052 -0.00036 -0.00918 D27 3.13208 0.00007 -0.00112 -0.00031 -0.00145 3.13064 D28 -1.98222 -0.00012 -0.00047 -0.00049 -0.00095 -1.98317 D29 1.15869 0.00014 -0.00175 -0.00029 -0.00204 1.15665 D30 2.04410 -0.00034 -0.00202 -0.00107 -0.00310 2.04100 D31 -1.09818 -0.00008 -0.00330 -0.00087 -0.00419 -1.10237 D32 1.15555 0.00004 0.00542 -0.02747 -0.02206 1.13349 D33 -2.03026 0.00016 0.00311 -0.02338 -0.02027 -2.05053 D34 -0.54843 -0.00020 0.00570 -0.02755 -0.02184 -0.57027 D35 2.54895 -0.00008 0.00339 -0.02346 -0.02006 2.52889 D36 -2.84757 -0.00016 0.00445 -0.02750 -0.02305 -2.87061 D37 0.24981 -0.00004 0.00214 -0.02341 -0.02126 0.22855 D38 3.12356 0.00029 0.00599 -0.00017 0.00583 3.12939 D39 -0.06925 0.00022 0.00258 -0.00095 0.00161 -0.06763 D40 3.08650 -0.00010 -0.00631 0.00374 -0.00257 3.08394 D41 -0.09517 0.00001 -0.00844 0.00752 -0.00092 -0.09610 D42 0.60600 0.00017 0.05484 0.06443 0.11926 0.72525 D43 2.70253 0.00003 0.05301 0.06233 0.11540 2.81793 D44 -1.51344 -0.00003 0.05178 0.06317 0.11491 -1.39854 D45 3.07427 -0.00014 -0.00487 -0.00693 -0.01180 3.06248 D46 -1.13674 -0.00002 -0.00501 -0.00725 -0.01226 -1.14900 D47 0.98605 0.00006 -0.00488 -0.00692 -0.01180 0.97425 Item Value Threshold Converged? Maximum Force 0.002665 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.177247 0.001800 NO RMS Displacement 0.038476 0.001200 NO Predicted change in Energy=-2.119508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942707 -2.048285 -0.133929 2 6 0 -0.674467 -0.814750 -0.992680 3 6 0 0.841939 -1.015070 -0.585389 4 6 0 0.344122 -2.226543 0.202365 5 1 0 -1.877995 -2.513838 0.074129 6 1 0 -0.841350 -0.981629 -2.081110 7 1 0 1.492406 -1.251015 -1.452264 8 1 0 0.911528 -2.913287 0.784747 9 6 0 -1.339868 0.477449 -0.604306 10 6 0 1.468393 0.066113 0.261113 11 8 0 1.217980 0.418795 1.384564 12 8 0 -0.981231 1.602186 -0.863848 13 8 0 2.493981 0.610956 -0.477636 14 8 0 -2.510656 0.211080 0.058527 15 6 0 -3.274181 1.362287 0.519779 16 1 0 -4.177095 0.897024 0.927942 17 1 0 -2.698255 1.885001 1.290978 18 1 0 -3.491786 2.027396 -0.321757 19 6 0 3.207343 1.734782 0.107093 20 1 0 3.385638 1.564912 1.174841 21 1 0 4.139872 1.763110 -0.463821 22 1 0 2.604845 2.636046 -0.053725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526766 0.000000 3 C 2.110997 1.582878 0.000000 4 C 1.341938 2.111590 1.528412 0.000000 5 H 1.065267 2.339543 3.174794 2.244279 0.000000 6 H 2.222508 1.113723 2.252058 2.858218 2.840309 7 H 2.881565 2.257628 1.109166 2.237858 3.909501 8 H 2.242851 3.174663 2.342081 1.064301 2.906197 9 C 2.599678 1.504451 2.643530 3.286048 3.114106 10 C 3.231120 2.634344 1.509293 2.554155 4.229590 11 O 3.613983 3.279372 2.465378 3.026390 4.461238 12 O 3.722930 2.439730 3.201799 4.189575 4.315744 13 O 4.358958 3.512403 2.320520 3.624320 5.402126 14 O 2.756852 2.351373 3.627391 3.756655 2.797443 15 C 4.182716 3.712888 4.880130 5.106131 4.143946 16 H 4.501520 4.345959 5.580052 5.542972 4.201052 17 H 4.536854 4.074244 4.946123 5.229333 4.637169 18 H 4.810848 4.057736 5.301630 5.751947 4.835686 19 C 5.620729 4.772637 3.692743 4.888681 6.626653 20 H 5.788146 5.181254 4.028042 4.956981 6.749341 21 H 6.361460 5.486613 4.313864 5.546968 7.402460 22 H 5.876607 4.852166 4.089150 5.368540 6.828874 6 7 8 9 10 6 H 0.000000 7 H 2.431961 0.000000 8 H 3.875180 2.846891 0.000000 9 C 2.135037 3.424675 4.300622 0.000000 10 C 3.452345 2.161265 3.075893 2.967234 0.000000 11 O 4.267661 3.303206 3.399480 3.240622 1.203841 12 O 2.859615 3.821763 5.166227 1.208725 3.102534 13 O 4.028882 2.328087 4.064241 3.838264 1.376384 14 O 2.964319 4.521583 4.690460 1.371512 3.986840 15 C 4.263477 5.782617 5.989232 2.405841 4.923311 16 H 4.869387 6.513271 6.358700 3.251720 5.745139 17 H 4.799650 5.909451 6.025809 2.723696 4.661538 18 H 4.378855 6.071919 6.709983 2.667006 5.365608 19 C 5.344066 3.779893 5.228243 4.771174 2.414979 20 H 5.912150 4.291323 5.131048 5.165109 2.599447 21 H 5.912850 4.131713 5.818060 5.630294 3.246864 22 H 5.392043 4.278163 5.862206 4.530280 2.827579 11 12 13 14 15 11 O 0.000000 12 O 3.360402 0.000000 13 O 2.265588 3.634391 0.000000 14 O 3.962859 2.263866 5.049135 0.000000 15 C 4.670925 2.688790 5.901782 1.456366 0.000000 16 H 5.435444 3.731127 6.823543 2.000855 1.094679 17 H 4.182753 2.769734 5.631208 2.087136 1.095293 18 H 5.261277 2.603373 6.153049 2.099103 1.094488 19 C 2.705793 4.301682 1.453884 5.917731 6.505322 20 H 2.460957 4.819460 2.106125 6.151854 6.695025 21 H 3.709604 5.139224 2.009131 6.849173 7.489747 22 H 2.984673 3.819045 2.071951 5.662279 6.042707 16 17 18 19 20 16 H 0.000000 17 H 1.815175 0.000000 18 H 1.819103 1.803020 0.000000 19 C 7.477003 6.024968 6.719217 0.000000 20 H 7.596182 6.093415 7.053557 1.095779 0.000000 21 H 8.476972 7.060748 7.637555 1.093780 1.814763 22 H 7.069836 5.522243 6.132798 1.095967 1.807303 21 22 21 H 0.000000 22 H 1.812872 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066580 2.106260 -0.109656 2 6 0 -0.740973 0.954649 0.838387 3 6 0 0.768657 1.222923 0.445262 4 6 0 0.213773 2.342793 -0.434534 5 1 0 -2.024271 2.495574 -0.366669 6 1 0 -0.942241 1.185271 1.909220 7 1 0 1.383565 1.559273 1.304917 8 1 0 0.749990 3.022559 -1.053506 9 6 0 -1.315416 -0.401182 0.529985 10 6 0 1.480256 0.128148 -0.311745 11 8 0 1.277551 -0.316555 -1.411920 12 8 0 -0.893029 -1.480073 0.874367 13 8 0 2.521149 -0.297686 0.481753 14 8 0 -2.485469 -0.256629 -0.170818 15 6 0 -3.165008 -1.483400 -0.563580 16 1 0 -4.085908 -1.106121 -1.019569 17 1 0 -2.540435 -2.020216 -1.285662 18 1 0 -3.359339 -2.101364 0.318611 19 6 0 3.316283 -1.411283 -0.009614 20 1 0 3.507416 -1.304492 -1.083297 21 1 0 4.235770 -1.340433 0.578501 22 1 0 2.767886 -2.335969 0.203362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4096850 0.6944729 0.5465510 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 427.0209661215 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003165 0.000086 -0.000384 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207063682674 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210053 -0.000114063 0.000859729 2 6 0.000864475 -0.000646854 -0.000458178 3 6 -0.001667282 0.001365805 0.001680501 4 6 0.000419930 -0.000425277 -0.000759798 5 1 -0.000005936 -0.000003585 -0.000285084 6 1 -0.000200974 0.000395395 0.000318812 7 1 0.000301184 -0.000469116 -0.000689565 8 1 -0.000198531 0.000152096 0.000215524 9 6 0.001943169 0.001713975 -0.001354188 10 6 0.000671180 -0.001213695 -0.002733428 11 8 -0.000650180 0.000839324 0.001984390 12 8 -0.000811529 -0.001230326 0.000715085 13 8 0.000746165 0.000457878 -0.000161976 14 8 -0.001052495 -0.000010698 0.000866969 15 6 0.000738796 -0.000397828 -0.000345087 16 1 -0.000072489 0.000039172 -0.000107840 17 1 -0.000066148 0.000026722 -0.000013811 18 1 -0.000047947 -0.000133353 0.000089487 19 6 -0.000682455 0.000202930 0.000474669 20 1 -0.000215118 0.000112873 -0.000219226 21 1 0.000061994 -0.000410216 -0.000379289 22 1 0.000134245 -0.000251159 0.000302302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733428 RMS 0.000801484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002233013 RMS 0.000393342 Search for a local minimum. Step number 29 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 DE= -5.03D-05 DEPred=-2.12D-05 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 3.6575D+00 7.3315D-01 Trust test= 2.37D+00 RLast= 2.44D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00011 0.00042 0.00257 0.00891 0.01080 Eigenvalues --- 0.01143 0.01415 0.01510 0.01851 0.03297 Eigenvalues --- 0.03592 0.03890 0.04148 0.04418 0.06105 Eigenvalues --- 0.06742 0.07612 0.08857 0.10298 0.10511 Eigenvalues --- 0.10960 0.11099 0.11252 0.15050 0.15583 Eigenvalues --- 0.15863 0.15988 0.16007 0.16056 0.16196 Eigenvalues --- 0.16252 0.19578 0.19717 0.22254 0.24283 Eigenvalues --- 0.25260 0.25610 0.26314 0.26817 0.27176 Eigenvalues --- 0.30295 0.31449 0.32199 0.32762 0.34040 Eigenvalues --- 0.34108 0.34257 0.34330 0.34480 0.34888 Eigenvalues --- 0.37186 0.38104 0.38191 0.39901 0.40654 Eigenvalues --- 0.43783 0.47732 0.51691 0.86420 1.01505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.70026489D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.21102 -1.76942 -1.26488 4.28163 -2.45835 Iteration 1 RMS(Cart)= 0.03602803 RMS(Int)= 0.00089384 Iteration 2 RMS(Cart)= 0.00104414 RMS(Int)= 0.00001720 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88517 0.00023 0.00091 0.00059 0.00151 2.88668 R2 2.53590 -0.00010 0.00043 -0.00024 0.00019 2.53609 R3 2.01306 -0.00005 -0.00004 -0.00024 -0.00027 2.01279 R4 2.99121 -0.00105 -0.00379 -0.00071 -0.00450 2.98670 R5 2.10463 -0.00034 -0.00230 0.00063 -0.00167 2.10296 R6 2.84300 -0.00031 0.00100 -0.00039 0.00061 2.84361 R7 2.88828 0.00007 -0.00029 0.00043 0.00014 2.88842 R8 2.09602 0.00082 0.00411 0.00028 0.00439 2.10041 R9 2.85215 -0.00057 -0.00232 -0.00088 -0.00320 2.84895 R10 2.01124 -0.00009 -0.00024 -0.00015 -0.00039 2.01085 R11 2.28416 -0.00154 -0.00204 -0.00012 -0.00216 2.28200 R12 2.59178 0.00076 0.00262 0.00054 0.00317 2.59495 R13 2.27493 0.00223 0.00260 0.00027 0.00288 2.27781 R14 2.60099 0.00007 -0.00088 0.00090 0.00002 2.60101 R15 2.74744 -0.00054 -0.00030 -0.00019 -0.00049 2.74696 R16 2.75213 -0.00078 -0.00142 -0.00084 -0.00226 2.74987 R17 2.06864 0.00000 0.00023 0.00000 0.00023 2.06887 R18 2.06980 -0.00003 -0.00026 0.00012 -0.00014 2.06966 R19 2.06828 -0.00014 -0.00042 0.00001 -0.00040 2.06788 R20 2.07072 -0.00027 -0.00073 0.00004 -0.00069 2.07004 R21 2.06695 0.00024 0.00130 0.00003 0.00133 2.06828 R22 2.07108 -0.00032 -0.00089 -0.00044 -0.00133 2.06975 A1 1.65068 -0.00025 -0.00096 -0.00007 -0.00102 1.64967 A2 2.23598 -0.00004 -0.00025 -0.00048 -0.00072 2.23526 A3 2.39636 0.00029 0.00121 0.00059 0.00180 2.39816 A4 1.49205 0.00018 0.00053 0.00001 0.00054 1.49260 A5 1.98483 0.00005 0.00610 -0.00186 0.00422 1.98905 A6 2.06127 -0.00008 -0.00327 0.00078 -0.00250 2.05878 A7 1.95633 0.00021 0.00621 -0.00047 0.00573 1.96206 A8 2.05555 -0.00030 -0.00530 0.00133 -0.00397 2.05158 A9 1.89095 -0.00003 -0.00280 0.00010 -0.00270 1.88826 A10 1.49161 0.00015 0.00096 0.00017 0.00114 1.49276 A11 1.96886 -0.00011 -0.00193 -0.00040 -0.00233 1.96653 A12 2.03901 -0.00011 -0.00025 0.00230 0.00205 2.04106 A13 2.01000 -0.00023 -0.00707 0.00018 -0.00689 2.00311 A14 1.99756 0.00014 0.00668 -0.00192 0.00476 2.00232 A15 1.92550 0.00013 0.00111 -0.00020 0.00091 1.92641 A16 1.64875 -0.00009 -0.00051 -0.00013 -0.00065 1.64811 A17 2.39510 -0.00010 -0.00152 0.00025 -0.00127 2.39383 A18 2.23933 0.00018 0.00202 -0.00012 0.00191 2.24124 A19 2.23011 0.00090 0.00237 0.00161 0.00398 2.23409 A20 1.91294 -0.00056 -0.00223 -0.00041 -0.00263 1.91031 A21 2.13859 -0.00033 -0.00028 -0.00102 -0.00130 2.13729 A22 2.27435 -0.00035 -0.00241 0.00087 -0.00154 2.27281 A23 1.86692 0.00070 0.00366 0.00054 0.00420 1.87112 A24 2.14113 -0.00034 -0.00099 -0.00140 -0.00240 2.13874 A25 2.04399 -0.00081 -0.00062 -0.00071 -0.00133 2.04266 A26 2.03430 -0.00064 -0.00202 -0.00052 -0.00254 2.03175 A27 1.78703 0.00002 0.00064 0.00004 0.00068 1.78771 A28 1.90135 0.00015 0.00126 0.00014 0.00140 1.90275 A29 1.91886 -0.00006 -0.00051 0.00050 -0.00001 1.91885 A30 1.95413 0.00002 -0.00009 -0.00002 -0.00011 1.95401 A31 1.96165 -0.00014 -0.00208 -0.00021 -0.00228 1.95937 A32 1.93468 0.00001 0.00083 -0.00038 0.00045 1.93513 A33 1.93040 0.00002 0.00068 0.00016 0.00088 1.93128 A34 1.80125 -0.00076 0.00068 -0.00184 -0.00115 1.80010 A35 1.88274 0.00024 -0.00350 0.00215 -0.00136 1.88137 A36 1.95401 0.00031 0.00041 0.00052 0.00101 1.95502 A37 1.93897 -0.00016 -0.00036 -0.00142 -0.00177 1.93720 A38 1.95067 0.00032 0.00192 0.00052 0.00239 1.95306 D1 -0.00919 -0.00015 0.00171 -0.00038 0.00134 -0.00786 D2 1.94855 0.00017 0.00933 -0.00106 0.00827 1.95682 D3 -2.08953 0.00010 0.00819 -0.00208 0.00611 -2.08342 D4 3.11571 -0.00009 0.00338 0.00157 0.00496 3.12067 D5 -1.20973 0.00023 0.01100 0.00089 0.01189 -1.19783 D6 1.03538 0.00016 0.00985 -0.00013 0.00973 1.04511 D7 0.00952 0.00015 -0.00178 0.00039 -0.00140 0.00813 D8 -3.13002 -0.00008 -0.00709 -0.00072 -0.00781 -3.13783 D9 -3.11271 0.00009 -0.00372 -0.00186 -0.00556 -3.11827 D10 0.03093 -0.00015 -0.00903 -0.00296 -0.01197 0.01895 D11 0.00807 0.00013 -0.00150 0.00033 -0.00117 0.00690 D12 2.02266 -0.00006 -0.00901 0.00056 -0.00845 2.01421 D13 -2.00188 -0.00009 -0.00955 0.00207 -0.00747 -2.00935 D14 -1.97806 -0.00002 -0.00890 0.00239 -0.00653 -1.98459 D15 0.03653 -0.00021 -0.01642 0.00262 -0.01381 0.02272 D16 2.29517 -0.00024 -0.01695 0.00413 -0.01283 2.28234 D17 2.09381 0.00008 -0.00606 0.00150 -0.00455 2.08926 D18 -2.17479 -0.00011 -0.01357 0.00173 -0.01183 -2.18662 D19 0.08386 -0.00014 -0.01410 0.00324 -0.01085 0.07300 D20 2.71991 -0.00002 0.03329 0.00572 0.03901 2.75892 D21 -0.48081 0.00006 0.03074 0.00921 0.03995 -0.44086 D22 0.96766 -0.00002 0.03804 0.00436 0.04241 1.01007 D23 -2.23306 0.00006 0.03549 0.00785 0.04334 -2.18972 D24 -1.27493 -0.00004 0.03639 0.00381 0.04020 -1.23474 D25 1.80753 0.00004 0.03384 0.00731 0.04113 1.84866 D26 -0.00918 -0.00015 0.00171 -0.00038 0.00133 -0.00785 D27 3.13064 0.00005 0.00630 0.00058 0.00689 3.13753 D28 -1.98317 -0.00008 0.00419 -0.00004 0.00415 -1.97902 D29 1.15665 0.00012 0.00878 0.00092 0.00971 1.16636 D30 2.04100 -0.00019 0.00289 0.00198 0.00487 2.04586 D31 -1.10237 0.00002 0.00748 0.00293 0.01043 -1.09194 D32 1.13349 -0.00002 -0.02720 -0.00566 -0.03286 1.10063 D33 -2.05053 0.00015 -0.01985 -0.00532 -0.02517 -2.07570 D34 -0.57027 -0.00023 -0.03213 -0.00598 -0.03811 -0.60838 D35 2.52889 -0.00006 -0.02478 -0.00565 -0.03041 2.49847 D36 -2.87061 -0.00015 -0.02913 -0.00432 -0.03346 -2.90407 D37 0.22855 0.00001 -0.02178 -0.00398 -0.02576 0.20278 D38 3.12939 0.00007 0.00897 -0.00394 0.00502 3.13441 D39 -0.06763 0.00019 0.00666 -0.00056 0.00611 -0.06152 D40 3.08394 -0.00004 0.00800 0.00137 0.00938 3.09331 D41 -0.09610 0.00011 0.01462 0.00174 0.01635 -0.07975 D42 0.72525 0.00003 -0.05807 0.01506 -0.04296 0.68230 D43 2.81793 -0.00004 -0.05659 0.01470 -0.04200 2.77593 D44 -1.39854 0.00006 -0.05584 0.01534 -0.04045 -1.43898 D45 3.06248 -0.00012 0.00252 -0.00377 -0.00125 3.06122 D46 -1.14900 -0.00002 0.00330 -0.00372 -0.00042 -1.14942 D47 0.97425 0.00005 0.00481 -0.00379 0.00102 0.97528 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.118469 0.001800 NO RMS Displacement 0.036098 0.001200 NO Predicted change in Energy=-1.103159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945064 -2.046881 -0.146395 2 6 0 -0.676728 -0.814096 -1.007610 3 6 0 0.835552 -1.004136 -0.589446 4 6 0 0.340322 -2.215144 0.200791 5 1 0 -1.879149 -2.518525 0.052403 6 1 0 -0.840000 -0.978826 -2.096013 7 1 0 1.491465 -1.248090 -1.452971 8 1 0 0.905697 -2.893160 0.794880 9 6 0 -1.348623 0.475882 -0.621791 10 6 0 1.454676 0.085433 0.248635 11 8 0 1.176316 0.467822 1.357326 12 8 0 -1.018215 1.601271 -0.909176 13 8 0 2.504896 0.606646 -0.472367 14 8 0 -2.494985 0.201550 0.082651 15 6 0 -3.263344 1.349205 0.540941 16 1 0 -4.146433 0.879137 0.985656 17 1 0 -2.674910 1.899442 1.282892 18 1 0 -3.518403 1.990709 -0.308091 19 6 0 3.220909 1.725475 0.118039 20 1 0 3.333892 1.585004 1.198520 21 1 0 4.184230 1.706165 -0.401130 22 1 0 2.656355 2.637838 -0.102130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527565 0.000000 3 C 2.110498 1.580495 0.000000 4 C 1.342038 2.111293 1.528485 0.000000 5 H 1.065122 2.339770 3.174106 2.245019 0.000000 6 H 2.225486 1.112841 2.253410 2.863031 2.840105 7 H 2.877825 2.255606 1.111491 2.235006 3.903997 8 H 2.242209 3.174199 2.343009 1.064094 2.906371 9 C 2.598691 1.504773 2.638582 3.281889 3.114878 10 C 3.234433 2.632524 1.507599 2.556702 4.234796 11 O 3.617341 3.266497 2.464285 3.038875 4.467321 12 O 3.727760 2.441372 3.213537 4.200318 4.317240 13 O 4.364594 3.525297 2.322722 3.619533 5.409430 14 O 2.740467 2.350801 3.605256 3.727377 2.789082 15 C 4.168963 3.710588 4.859725 5.080029 4.136907 16 H 4.482397 4.344998 5.554083 5.506502 4.189946 17 H 4.539680 4.074607 4.925419 5.214632 4.654650 18 H 4.790652 4.053563 5.291991 5.730438 4.811475 19 C 5.626360 4.786239 3.693405 4.881917 6.635243 20 H 5.771381 5.167955 4.017732 4.939438 6.732632 21 H 6.360810 5.508942 4.312174 5.524003 7.403936 22 H 5.909210 4.883153 4.100826 5.385833 6.868971 6 7 8 9 10 6 H 0.000000 7 H 2.433461 0.000000 8 H 3.881931 2.846438 0.000000 9 C 2.132652 3.424769 4.294107 0.000000 10 C 3.448993 2.162197 3.077626 2.961178 0.000000 11 O 4.252513 3.307785 3.418447 3.208159 1.205364 12 O 2.845566 3.835761 5.177369 1.207584 3.123056 13 O 4.042064 2.329951 4.051172 3.858631 1.376397 14 O 2.979739 4.511250 4.652864 1.373187 3.954852 15 C 4.271516 5.773199 5.953406 2.404328 4.893084 16 H 4.886841 6.500607 6.307982 3.251806 5.704874 17 H 4.802949 5.894963 6.002328 2.722751 4.627504 18 H 4.380485 6.074483 6.681420 2.664780 5.354580 19 C 5.357822 3.781685 5.210577 4.794732 2.413789 20 H 5.903265 4.295504 5.110089 5.144864 2.585043 21 H 5.943458 4.133398 5.773475 5.672279 3.240283 22 H 5.411130 4.275766 5.870381 4.580824 2.842858 11 12 13 14 15 11 O 0.000000 12 O 3.352268 0.000000 13 O 2.265430 3.686786 0.000000 14 O 3.895401 2.263579 5.046876 0.000000 15 C 4.599337 2.684582 5.903455 1.455169 0.000000 16 H 5.351540 3.727951 6.814709 2.000456 1.094798 17 H 4.109382 2.763821 5.619844 2.087052 1.095219 18 H 5.208952 2.600751 6.182455 2.097892 1.094275 19 C 2.701461 4.363573 1.453627 5.915662 6.508914 20 H 2.434841 4.835646 2.106248 6.093842 6.634118 21 H 3.697731 5.228245 2.008527 6.863660 7.515403 22 H 3.004912 3.902340 2.070206 5.701399 6.092368 16 17 18 19 20 16 H 0.000000 17 H 1.815145 0.000000 18 H 1.817634 1.803063 0.000000 19 C 7.466377 6.012307 6.757978 0.000000 20 H 7.516570 6.017615 7.027689 1.095416 0.000000 21 H 8.485700 7.065486 7.708449 1.094485 1.815664 22 H 7.110151 5.557509 6.211991 1.095263 1.805327 21 22 21 H 0.000000 22 H 1.814337 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073615 2.103937 -0.116007 2 6 0 -0.741536 0.961624 0.842272 3 6 0 0.763079 1.222073 0.434516 4 6 0 0.204633 2.332639 -0.454894 5 1 0 -2.032782 2.494145 -0.365448 6 1 0 -0.938244 1.197328 1.911929 7 1 0 1.382957 1.575390 1.286765 8 1 0 0.735721 3.000411 -1.090757 9 6 0 -1.317407 -0.396888 0.547041 10 6 0 1.471128 0.116613 -0.306751 11 8 0 1.242274 -0.367317 -1.386723 12 8 0 -0.918563 -1.471884 0.925943 13 8 0 2.538512 -0.275153 0.468929 14 8 0 -2.464531 -0.256010 -0.194514 15 6 0 -3.144628 -1.485061 -0.574537 16 1 0 -4.047663 -1.111689 -1.068200 17 1 0 -2.505283 -2.048789 -1.262254 18 1 0 -3.373951 -2.075877 0.317530 19 6 0 3.339978 -1.384217 -0.021644 20 1 0 3.465938 -1.319153 -1.107847 21 1 0 4.288753 -1.259625 0.509579 22 1 0 2.833222 -2.313559 0.259643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4132542 0.6942215 0.5480283 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 427.1580002233 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004900 -0.000543 -0.001227 Ang= 0.58 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) = -0.207105213335 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013839 -0.000046392 0.000208699 2 6 0.000040081 -0.000021664 -0.000028897 3 6 -0.000090685 0.000177962 0.000160398 4 6 0.000000120 -0.000053020 -0.000138497 5 1 0.000007278 0.000012149 -0.000113373 6 1 -0.000010328 0.000002543 0.000041527 7 1 -0.000006645 -0.000045415 -0.000052124 8 1 -0.000019603 0.000051973 0.000063359 9 6 0.000227531 0.000147747 -0.000253508 10 6 -0.000069547 0.000015294 -0.000434104 11 8 -0.000009881 0.000026781 0.000251086 12 8 -0.000074360 -0.000115644 0.000109785 13 8 0.000393604 -0.000173000 -0.000110055 14 8 -0.000142744 0.000030585 0.000155201 15 6 0.000074917 -0.000149546 -0.000053509 16 1 -0.000028216 0.000018368 -0.000009495 17 1 -0.000002678 0.000026431 0.000015999 18 1 -0.000015115 0.000039126 0.000013765 19 6 -0.000167359 0.000132863 0.000082751 20 1 0.000020260 0.000117781 0.000095880 21 1 -0.000144319 -0.000189028 -0.000126471 22 1 0.000003852 -0.000005894 0.000121584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434104 RMS 0.000124933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441623 RMS 0.000075619 Search for a local minimum. Step number 30 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 DE= -4.15D-05 DEPred=-1.10D-05 R= 3.76D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 3.6575D+00 4.6171D-01 Trust test= 3.76D+00 RLast= 1.54D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00011 0.00039 0.00264 0.00772 0.01057 Eigenvalues --- 0.01142 0.01423 0.01522 0.01820 0.03306 Eigenvalues --- 0.03588 0.03749 0.04284 0.04457 0.06069 Eigenvalues --- 0.06805 0.07590 0.08809 0.10288 0.10460 Eigenvalues --- 0.10924 0.11019 0.11306 0.13603 0.15570 Eigenvalues --- 0.15869 0.15992 0.16005 0.16044 0.16161 Eigenvalues --- 0.16309 0.19273 0.19731 0.21547 0.22317 Eigenvalues --- 0.25188 0.25428 0.25974 0.26757 0.27102 Eigenvalues --- 0.30048 0.30851 0.32135 0.32937 0.34033 Eigenvalues --- 0.34044 0.34248 0.34318 0.34496 0.34626 Eigenvalues --- 0.37019 0.38105 0.38163 0.39085 0.40721 Eigenvalues --- 0.43776 0.47058 0.51429 0.86537 0.98448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.70982098D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03287 0.50359 0.22336 -1.75694 0.99712 Iteration 1 RMS(Cart)= 0.05631925 RMS(Int)= 0.00434872 Iteration 2 RMS(Cart)= 0.00463757 RMS(Int)= 0.00002050 Iteration 3 RMS(Cart)= 0.00002457 RMS(Int)= 0.00001306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88668 0.00002 0.00012 0.00010 0.00022 2.88689 R2 2.53609 -0.00004 0.00031 -0.00029 0.00002 2.53610 R3 2.01279 -0.00003 0.00014 -0.00022 -0.00007 2.01271 R4 2.98670 -0.00007 -0.00058 -0.00038 -0.00096 2.98575 R5 2.10296 -0.00004 -0.00059 0.00031 -0.00028 2.10268 R6 2.84361 -0.00003 0.00029 -0.00042 -0.00013 2.84348 R7 2.88842 0.00001 -0.00030 0.00018 -0.00012 2.88830 R8 2.10041 0.00005 0.00083 -0.00017 0.00066 2.10107 R9 2.84895 -0.00011 0.00009 -0.00063 -0.00054 2.84841 R10 2.01085 -0.00001 0.00004 -0.00010 -0.00005 2.01079 R11 2.28200 -0.00015 -0.00056 0.00008 -0.00048 2.28152 R12 2.59495 0.00016 0.00058 0.00051 0.00109 2.59603 R13 2.27781 0.00024 0.00030 0.00008 0.00038 2.27819 R14 2.60101 0.00000 -0.00011 0.00067 0.00057 2.60158 R15 2.74696 -0.00003 -0.00024 0.00012 -0.00011 2.74684 R16 2.74987 -0.00008 -0.00004 -0.00030 -0.00034 2.74953 R17 2.06887 0.00001 0.00004 0.00003 0.00007 2.06894 R18 2.06966 0.00002 -0.00030 0.00019 -0.00011 2.06955 R19 2.06788 0.00002 -0.00009 0.00015 0.00006 2.06794 R20 2.07004 0.00008 -0.00141 -0.00003 -0.00144 2.06860 R21 2.06828 -0.00006 0.00048 0.00007 0.00055 2.06883 R22 2.06975 -0.00003 0.00006 -0.00020 -0.00014 2.06960 A1 1.64967 -0.00002 -0.00022 -0.00007 -0.00028 1.64938 A2 2.23526 -0.00006 0.00053 -0.00071 -0.00018 2.23508 A3 2.39816 0.00008 -0.00035 0.00080 0.00046 2.39862 A4 1.49260 0.00002 0.00007 0.00009 0.00016 1.49275 A5 1.98905 0.00000 0.00200 -0.00158 0.00043 1.98948 A6 2.05878 -0.00003 -0.00205 0.00073 -0.00131 2.05746 A7 1.96206 0.00000 0.00127 -0.00034 0.00093 1.96299 A8 2.05158 -0.00001 -0.00031 0.00052 0.00021 2.05180 A9 1.88826 0.00002 -0.00063 0.00040 -0.00023 1.88803 A10 1.49276 -0.00001 0.00023 -0.00005 0.00019 1.49294 A11 1.96653 -0.00001 -0.00023 -0.00016 -0.00039 1.96614 A12 2.04106 0.00002 -0.00096 0.00117 0.00022 2.04128 A13 2.00311 -0.00001 -0.00158 0.00039 -0.00118 2.00192 A14 2.00232 0.00000 0.00291 -0.00164 0.00128 2.00360 A15 1.92641 0.00000 -0.00033 0.00023 -0.00011 1.92631 A16 1.64811 0.00001 -0.00009 0.00004 -0.00005 1.64806 A17 2.39383 -0.00001 -0.00064 0.00025 -0.00038 2.39345 A18 2.24124 0.00000 0.00071 -0.00029 0.00044 2.24167 A19 2.23409 0.00012 0.00171 0.00046 0.00218 2.23627 A20 1.91031 -0.00008 -0.00140 -0.00013 -0.00153 1.90878 A21 2.13729 -0.00004 -0.00041 -0.00025 -0.00065 2.13664 A22 2.27281 -0.00007 -0.00033 0.00018 -0.00015 2.27266 A23 1.87112 0.00013 0.00083 0.00082 0.00165 1.87276 A24 2.13874 -0.00007 -0.00052 -0.00101 -0.00153 2.13721 A25 2.04266 -0.00023 -0.00401 -0.00151 -0.00552 2.03714 A26 2.03175 0.00003 -0.00040 0.00028 -0.00012 2.03163 A27 1.78771 0.00003 0.00004 0.00032 0.00036 1.78807 A28 1.90275 0.00002 -0.00086 0.00016 -0.00070 1.90205 A29 1.91885 0.00005 0.00030 0.00070 0.00101 1.91986 A30 1.95401 -0.00001 0.00015 -0.00015 0.00000 1.95402 A31 1.95937 -0.00004 -0.00037 -0.00025 -0.00062 1.95875 A32 1.93513 -0.00004 0.00065 -0.00065 -0.00001 1.93512 A33 1.93128 0.00023 -0.00477 -0.00069 -0.00548 1.92580 A34 1.80010 -0.00044 -0.00872 -0.00134 -0.01007 1.79003 A35 1.88137 0.00010 0.01093 0.00231 0.01326 1.89463 A36 1.95502 0.00010 0.00247 0.00077 0.00318 1.95820 A37 1.93720 -0.00011 0.00027 -0.00150 -0.00122 1.93599 A38 1.95306 0.00011 -0.00048 0.00054 0.00010 1.95317 D1 -0.00786 0.00000 -0.00015 0.00074 0.00059 -0.00727 D2 1.95682 0.00000 0.00148 0.00024 0.00172 1.95854 D3 -2.08342 0.00000 0.00059 -0.00006 0.00052 -2.08290 D4 3.12067 0.00002 -0.00172 0.00212 0.00041 3.12108 D5 -1.19783 0.00002 -0.00009 0.00162 0.00154 -1.19629 D6 1.04511 0.00002 -0.00098 0.00132 0.00034 1.04545 D7 0.00813 0.00000 0.00015 -0.00076 -0.00061 0.00752 D8 -3.13783 -0.00001 0.00106 -0.00180 -0.00074 -3.13858 D9 -3.11827 -0.00002 0.00195 -0.00235 -0.00039 -3.11866 D10 0.01895 -0.00004 0.00286 -0.00338 -0.00052 0.01843 D11 0.00690 0.00000 0.00013 -0.00065 -0.00052 0.00638 D12 2.01421 -0.00001 -0.00151 -0.00026 -0.00177 2.01244 D13 -2.00935 0.00000 -0.00315 0.00105 -0.00210 -2.01145 D14 -1.98459 0.00000 -0.00220 0.00107 -0.00114 -1.98572 D15 0.02272 -0.00002 -0.00384 0.00146 -0.00239 0.02033 D16 2.28234 0.00000 -0.00549 0.00276 -0.00272 2.27962 D17 2.08926 -0.00002 -0.00224 0.00034 -0.00189 2.08736 D18 -2.18662 -0.00004 -0.00387 0.00073 -0.00314 -2.18976 D19 0.07300 -0.00002 -0.00552 0.00204 -0.00348 0.06953 D20 2.75892 -0.00002 -0.01258 0.00092 -0.01166 2.74726 D21 -0.44086 0.00002 -0.01446 0.00268 -0.01179 -0.45266 D22 1.01007 -0.00002 -0.01120 0.00001 -0.01118 0.99889 D23 -2.18972 0.00002 -0.01308 0.00177 -0.01131 -2.20103 D24 -1.23474 -0.00003 -0.01214 -0.00032 -0.01245 -1.24719 D25 1.84866 0.00001 -0.01403 0.00144 -0.01259 1.83608 D26 -0.00785 0.00000 -0.00015 0.00074 0.00059 -0.00727 D27 3.13753 0.00001 -0.00092 0.00163 0.00071 3.13823 D28 -1.97902 0.00001 0.00016 0.00089 0.00106 -1.97796 D29 1.16636 0.00003 -0.00061 0.00179 0.00118 1.16754 D30 2.04586 0.00002 -0.00065 0.00177 0.00112 2.04698 D31 -1.09194 0.00003 -0.00142 0.00266 0.00124 -1.09070 D32 1.10063 0.00001 0.01574 -0.00517 0.01056 1.11119 D33 -2.07570 -0.00004 0.01505 -0.00573 0.00931 -2.06639 D34 -0.60838 0.00001 0.01426 -0.00480 0.00946 -0.59892 D35 2.49847 -0.00005 0.01357 -0.00535 0.00822 2.50669 D36 -2.90407 0.00002 0.01419 -0.00410 0.01009 -2.89398 D37 0.20278 -0.00004 0.01350 -0.00465 0.00885 0.21163 D38 3.13441 -0.00003 0.00468 -0.00374 0.00094 3.13534 D39 -0.06152 0.00001 0.00299 -0.00207 0.00093 -0.06059 D40 3.09331 -0.00005 -0.00382 -0.00341 -0.00723 3.08608 D41 -0.07975 -0.00010 -0.00444 -0.00389 -0.00833 -0.08807 D42 0.68230 0.00008 0.15362 0.01590 0.16947 0.85176 D43 2.77593 0.00006 0.14913 0.01570 0.16492 2.94084 D44 -1.43898 0.00001 0.14918 0.01668 0.16583 -1.27315 D45 3.06122 -0.00002 -0.01335 -0.00317 -0.01651 3.04471 D46 -1.14942 -0.00002 -0.01353 -0.00310 -0.01663 -1.16606 D47 0.97528 -0.00002 -0.01309 -0.00337 -0.01646 0.95882 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.288640 0.001800 NO RMS Displacement 0.057142 0.001200 NO Predicted change in Energy=-2.631815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947861 -2.045173 -0.136975 2 6 0 -0.672109 -0.816422 -1.001806 3 6 0 0.837936 -1.011419 -0.579781 4 6 0 0.335969 -2.217134 0.214167 5 1 0 -1.884476 -2.512088 0.060875 6 1 0 -0.834562 -0.983335 -2.089847 7 1 0 1.494258 -1.262948 -1.441270 8 1 0 0.896752 -2.895073 0.812628 9 6 0 -1.340114 0.476817 -0.620451 10 6 0 1.460864 0.079312 0.253446 11 8 0 1.188419 0.462531 1.363540 12 8 0 -1.001028 1.601514 -0.899242 13 8 0 2.508144 0.601142 -0.471947 14 8 0 -2.496874 0.205920 0.069291 15 6 0 -3.265096 1.355935 0.521272 16 1 0 -4.164009 0.890230 0.938087 17 1 0 -2.689794 1.891015 1.284224 18 1 0 -3.492684 2.010332 -0.325770 19 6 0 3.214693 1.726494 0.117315 20 1 0 3.474872 1.509562 1.158237 21 1 0 4.099969 1.812439 -0.520993 22 1 0 2.575187 2.613071 0.050612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527678 0.000000 3 C 2.110403 1.579989 0.000000 4 C 1.342047 2.111114 1.528422 0.000000 5 H 1.065083 2.339745 3.173953 2.245188 0.000000 6 H 2.225768 1.112692 2.253517 2.863718 2.839896 7 H 2.876979 2.255141 1.111840 2.234407 3.902901 8 H 2.242024 3.174001 2.343164 1.064065 2.906379 9 C 2.597701 1.504703 2.638258 3.280734 3.113533 10 C 3.235401 2.632027 1.507315 2.557459 4.236005 11 O 3.619920 3.269885 2.464115 3.037818 4.470791 12 O 3.725883 2.442360 3.211116 4.196346 4.315556 13 O 4.365680 3.521966 2.324129 3.623780 5.410288 14 O 2.740329 2.349936 3.608901 3.730573 2.786156 15 C 4.167781 3.709782 4.863286 5.082204 4.132756 16 H 4.485081 4.343871 5.562342 5.516301 4.188262 17 H 4.532959 4.077647 4.933915 5.213171 4.640305 18 H 4.791544 4.050088 5.286754 5.729013 4.815403 19 C 5.622899 4.777665 3.692029 4.883507 6.631009 20 H 5.820162 5.222398 4.040975 4.963088 6.789734 21 H 6.364686 5.469444 4.314914 5.562878 7.406327 22 H 5.843484 4.838795 4.068459 5.326512 6.793817 6 7 8 9 10 6 H 0.000000 7 H 2.433565 0.000000 8 H 3.882853 2.846208 0.000000 9 C 2.132311 3.425521 4.292660 0.000000 10 C 3.448075 2.162137 3.078616 2.960943 0.000000 11 O 4.255451 3.307231 3.414979 3.214017 1.205567 12 O 2.850736 3.837368 5.172172 1.207330 3.115558 13 O 4.037555 2.332892 4.058354 3.853129 1.376698 14 O 2.973126 4.513147 4.656759 1.373762 3.964042 15 C 4.265867 5.775947 5.956252 2.404565 4.902672 16 H 4.874817 6.504883 6.321041 3.251820 5.724117 17 H 4.805011 5.906107 5.999363 2.729355 4.644646 18 H 4.374886 6.068632 6.680277 2.659335 5.348081 19 C 5.348944 3.784950 5.216818 4.780404 2.409908 20 H 5.944393 4.285683 5.115365 5.235875 2.630683 21 H 5.884492 4.134567 5.848061 5.602524 3.250901 22 H 5.398342 4.291578 5.808396 4.510376 2.775391 11 12 13 14 15 11 O 0.000000 12 O 3.348304 0.000000 13 O 2.264928 3.673910 0.000000 14 O 3.914372 2.263469 5.049687 0.000000 15 C 4.619673 2.684059 5.906479 1.454987 0.000000 16 H 5.386318 3.726412 6.825642 2.000607 1.094833 17 H 4.133690 2.775476 5.636175 2.086343 1.095161 18 H 5.211734 2.589276 6.165802 2.098479 1.094309 19 C 2.693783 4.338354 1.453567 5.910706 6.502935 20 H 2.523151 4.927003 2.101734 6.208626 6.771742 21 H 3.721671 5.119349 2.000888 6.815253 7.452442 22 H 2.876061 3.835986 2.079764 5.614315 5.992564 16 17 18 19 20 16 H 0.000000 17 H 1.815128 0.000000 18 H 1.817316 1.803038 0.000000 19 C 7.471161 6.020940 6.727986 0.000000 20 H 7.667108 6.177742 7.141420 1.094656 0.000000 21 H 8.442317 7.026085 7.597740 1.094776 1.817221 22 H 7.012315 5.455566 6.109339 1.095188 1.803884 21 22 21 H 0.000000 22 H 1.814580 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075956 2.102418 -0.113520 2 6 0 -0.740491 0.958677 0.842054 3 6 0 0.762938 1.224250 0.435195 4 6 0 0.201668 2.334892 -0.452231 5 1 0 -2.036288 2.490501 -0.361621 6 1 0 -0.938765 1.190339 1.912149 7 1 0 1.381183 1.579056 1.288468 8 1 0 0.730601 3.005158 -1.087217 9 6 0 -1.313324 -0.399983 0.541991 10 6 0 1.475155 0.121869 -0.306089 11 8 0 1.254260 -0.355756 -1.390742 12 8 0 -0.907877 -1.477079 0.906851 13 8 0 2.537224 -0.276407 0.474092 14 8 0 -2.469002 -0.256284 -0.186694 15 6 0 -3.149548 -1.484068 -0.569304 16 1 0 -4.067103 -1.110042 -1.034984 17 1 0 -2.522866 -2.031675 -1.281184 18 1 0 -3.353410 -2.091128 0.318069 19 6 0 3.329459 -1.390510 -0.019867 20 1 0 3.598988 -1.230285 -1.068653 21 1 0 4.203391 -1.371926 0.639248 22 1 0 2.748013 -2.311050 0.098303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4136758 0.6949044 0.5478668 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 427.1969742629 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002016 0.000417 0.000070 Ang= -0.24 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) = -0.207119990488 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051311 -0.000023629 0.000186511 2 6 -0.000134734 0.000053051 -0.000053070 3 6 0.000189801 0.000030114 -0.000030913 4 6 -0.000073358 -0.000081223 -0.000082560 5 1 0.000002466 -0.000003364 -0.000105446 6 1 0.000016646 -0.000042299 -0.000022610 7 1 -0.000056791 0.000028861 0.000048696 8 1 0.000020814 0.000052754 0.000064852 9 6 -0.000153177 -0.000121794 0.000036304 10 6 0.000011730 -0.000162882 0.000080102 11 8 -0.000035067 -0.000017175 -0.000168501 12 8 0.000070283 0.000097793 -0.000013352 13 8 -0.000266829 0.000044705 0.000163437 14 8 0.000038918 0.000097048 0.000024735 15 6 -0.000021489 -0.000133834 -0.000018514 16 1 -0.000007168 0.000011007 0.000001290 17 1 0.000014981 0.000019099 0.000012965 18 1 -0.000001416 0.000058490 -0.000005616 19 6 0.000318631 0.000023351 -0.000301179 20 1 -0.000030802 -0.000030092 0.000044938 21 1 0.000106476 0.000135078 0.000105255 22 1 -0.000061228 -0.000035060 0.000032674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318631 RMS 0.000098567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368685 RMS 0.000065241 Search for a local minimum. Step number 31 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 DE= -1.48D-05 DEPred=-2.63D-05 R= 5.61D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 3.6575D+00 8.8067D-01 Trust test= 5.61D-01 RLast= 2.94D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00016 0.00037 0.00262 0.00761 0.01054 Eigenvalues --- 0.01142 0.01450 0.01499 0.01806 0.03307 Eigenvalues --- 0.03589 0.03764 0.04289 0.04335 0.06097 Eigenvalues --- 0.06758 0.07624 0.08809 0.10290 0.10442 Eigenvalues --- 0.10939 0.11022 0.11276 0.14808 0.15565 Eigenvalues --- 0.15870 0.15992 0.16020 0.16046 0.16211 Eigenvalues --- 0.16607 0.19322 0.19736 0.21393 0.22309 Eigenvalues --- 0.25364 0.25431 0.25934 0.26785 0.27166 Eigenvalues --- 0.30012 0.30864 0.32141 0.32850 0.34031 Eigenvalues --- 0.34042 0.34248 0.34324 0.34491 0.34627 Eigenvalues --- 0.37020 0.38102 0.38164 0.39042 0.40781 Eigenvalues --- 0.43760 0.47019 0.51412 0.86485 0.98482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.06995468D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75778 0.45027 -0.22799 0.28613 -0.26620 Iteration 1 RMS(Cart)= 0.00750862 RMS(Int)= 0.00003694 Iteration 2 RMS(Cart)= 0.00005048 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88689 0.00004 0.00005 0.00003 0.00008 2.88697 R2 2.53610 -0.00002 0.00003 -0.00004 -0.00001 2.53610 R3 2.01271 -0.00002 0.00002 -0.00006 -0.00004 2.01267 R4 2.98575 0.00013 -0.00003 0.00033 0.00030 2.98605 R5 2.10268 0.00003 0.00005 -0.00006 -0.00002 2.10267 R6 2.84348 0.00006 0.00003 0.00011 0.00014 2.84361 R7 2.88830 0.00005 -0.00001 0.00010 0.00009 2.88839 R8 2.10107 -0.00008 0.00010 -0.00017 -0.00007 2.10101 R9 2.84841 -0.00004 0.00000 -0.00023 -0.00023 2.84818 R10 2.01079 0.00001 -0.00001 0.00001 0.00001 2.01080 R11 2.28152 0.00011 -0.00002 0.00006 0.00004 2.28156 R12 2.59603 -0.00002 -0.00003 -0.00006 -0.00010 2.59594 R13 2.27819 -0.00015 -0.00001 -0.00012 -0.00013 2.27807 R14 2.60158 0.00008 0.00006 0.00013 0.00020 2.60178 R15 2.74684 0.00019 0.00000 0.00026 0.00027 2.74711 R16 2.74953 -0.00003 -0.00004 -0.00002 -0.00007 2.74946 R17 2.06894 0.00000 0.00000 0.00001 0.00001 2.06894 R18 2.06955 0.00003 -0.00004 0.00009 0.00005 2.06961 R19 2.06794 0.00004 -0.00003 0.00012 0.00009 2.06804 R20 2.06860 0.00004 -0.00009 0.00009 0.00000 2.06860 R21 2.06883 0.00004 0.00006 0.00000 0.00006 2.06889 R22 2.06960 0.00001 -0.00002 0.00002 -0.00001 2.06960 A1 1.64938 0.00002 0.00001 0.00005 0.00006 1.64944 A2 2.23508 -0.00007 0.00013 -0.00040 -0.00027 2.23481 A3 2.39862 0.00005 -0.00014 0.00036 0.00022 2.39884 A4 1.49275 -0.00002 -0.00003 -0.00003 -0.00005 1.49270 A5 1.98948 0.00000 0.00009 -0.00002 0.00007 1.98955 A6 2.05746 0.00000 -0.00001 0.00025 0.00024 2.05770 A7 1.96299 -0.00002 -0.00003 0.00001 -0.00001 1.96297 A8 2.05180 0.00001 0.00019 -0.00070 -0.00051 2.05129 A9 1.88803 0.00002 -0.00016 0.00035 0.00019 1.88822 A10 1.49294 -0.00003 0.00005 -0.00009 -0.00005 1.49290 A11 1.96614 0.00001 -0.00002 -0.00010 -0.00012 1.96603 A12 2.04128 0.00003 0.00011 0.00015 0.00025 2.04154 A13 2.00192 0.00002 -0.00010 0.00000 -0.00010 2.00182 A14 2.00360 -0.00001 0.00013 -0.00036 -0.00023 2.00337 A15 1.92631 -0.00002 -0.00012 0.00030 0.00018 1.92649 A16 1.64806 0.00003 -0.00003 0.00008 0.00004 1.64810 A17 2.39345 0.00001 -0.00005 0.00008 0.00004 2.39348 A18 2.24167 -0.00004 0.00008 -0.00017 -0.00008 2.24159 A19 2.23627 -0.00005 0.00018 -0.00071 -0.00053 2.23574 A20 1.90878 0.00004 -0.00004 0.00038 0.00034 1.90912 A21 2.13664 0.00001 -0.00013 0.00032 0.00019 2.13683 A22 2.27266 -0.00007 0.00018 -0.00011 0.00007 2.27272 A23 1.87276 0.00007 -0.00010 0.00028 0.00018 1.87294 A24 2.13721 0.00000 -0.00007 -0.00017 -0.00023 2.13697 A25 2.03714 0.00029 0.00005 0.00029 0.00035 2.03749 A26 2.03163 0.00009 -0.00014 0.00038 0.00024 2.03187 A27 1.78807 0.00002 -0.00006 0.00022 0.00016 1.78823 A28 1.90205 -0.00001 -0.00010 -0.00017 -0.00027 1.90178 A29 1.91986 0.00005 -0.00003 0.00041 0.00039 1.92024 A30 1.95402 -0.00001 0.00002 -0.00008 -0.00006 1.95396 A31 1.95875 -0.00001 0.00001 -0.00005 -0.00004 1.95871 A32 1.93512 -0.00004 0.00013 -0.00029 -0.00015 1.93497 A33 1.92580 -0.00012 -0.00020 -0.00092 -0.00113 1.92467 A34 1.79003 0.00037 -0.00031 0.00072 0.00040 1.79042 A35 1.89463 -0.00012 0.00050 0.00061 0.00111 1.89575 A36 1.95820 -0.00007 0.00007 0.00007 0.00011 1.95831 A37 1.93599 -0.00003 0.00008 -0.00059 -0.00051 1.93548 A38 1.95317 -0.00001 -0.00013 0.00020 0.00009 1.95326 D1 -0.00727 0.00001 -0.00023 0.00040 0.00017 -0.00710 D2 1.95854 -0.00002 -0.00026 0.00040 0.00014 1.95868 D3 -2.08290 0.00001 -0.00043 0.00116 0.00074 -2.08217 D4 3.12108 0.00003 -0.00040 0.00129 0.00088 3.12196 D5 -1.19629 0.00000 -0.00043 0.00129 0.00086 -1.19544 D6 1.04545 0.00003 -0.00060 0.00205 0.00145 1.04690 D7 0.00752 -0.00001 0.00024 -0.00041 -0.00017 0.00734 D8 -3.13858 -0.00001 0.00053 -0.00143 -0.00090 -3.13947 D9 -3.11866 -0.00003 0.00044 -0.00144 -0.00100 -3.11967 D10 0.01843 -0.00004 0.00073 -0.00245 -0.00172 0.01670 D11 0.00638 -0.00001 0.00020 -0.00035 -0.00015 0.00624 D12 2.01244 0.00000 0.00011 -0.00040 -0.00029 2.01215 D13 -2.01145 0.00001 0.00001 0.00009 0.00010 -2.01135 D14 -1.98572 0.00001 0.00012 -0.00032 -0.00020 -1.98593 D15 0.02033 0.00001 0.00002 -0.00037 -0.00035 0.01998 D16 2.27962 0.00002 -0.00007 0.00011 0.00004 2.27967 D17 2.08736 -0.00002 0.00021 -0.00022 -0.00001 2.08736 D18 -2.18976 -0.00002 0.00012 -0.00027 -0.00015 -2.18992 D19 0.06953 0.00000 0.00002 0.00022 0.00024 0.06977 D20 2.74726 -0.00003 0.00269 0.00355 0.00624 2.75350 D21 -0.45266 0.00000 0.00287 0.00347 0.00634 -0.44632 D22 0.99889 -0.00001 0.00262 0.00387 0.00649 1.00537 D23 -2.20103 0.00002 0.00280 0.00378 0.00658 -2.19445 D24 -1.24719 -0.00002 0.00264 0.00411 0.00675 -1.24044 D25 1.83608 0.00001 0.00282 0.00402 0.00685 1.84292 D26 -0.00727 0.00001 -0.00023 0.00040 0.00017 -0.00710 D27 3.13823 0.00001 -0.00048 0.00128 0.00080 3.13903 D28 -1.97796 0.00002 -0.00022 0.00055 0.00033 -1.97763 D29 1.16754 0.00002 -0.00047 0.00143 0.00096 1.16850 D30 2.04698 0.00003 -0.00007 0.00046 0.00039 2.04737 D31 -1.09070 0.00004 -0.00032 0.00134 0.00102 -1.08968 D32 1.11119 -0.00004 -0.00031 -0.00865 -0.00896 1.10222 D33 -2.06639 -0.00003 0.00007 -0.00854 -0.00847 -2.07486 D34 -0.59892 -0.00001 -0.00050 -0.00840 -0.00891 -0.60782 D35 2.50669 0.00000 -0.00012 -0.00829 -0.00841 2.49828 D36 -2.89398 -0.00001 -0.00036 -0.00836 -0.00872 -2.90270 D37 0.21163 0.00000 0.00002 -0.00825 -0.00823 0.20340 D38 3.13534 -0.00003 0.00000 -0.00104 -0.00104 3.13431 D39 -0.06059 -0.00001 0.00018 -0.00116 -0.00098 -0.06157 D40 3.08608 0.00007 0.00124 0.00225 0.00349 3.08957 D41 -0.08807 0.00008 0.00159 0.00235 0.00394 -0.08413 D42 0.85176 -0.00009 0.00821 0.01320 0.02138 0.87315 D43 2.94084 -0.00002 0.00790 0.01326 0.02120 2.96205 D44 -1.27315 0.00010 0.00790 0.01411 0.02200 -1.25115 D45 3.04471 0.00000 -0.00087 -0.00223 -0.00309 3.04161 D46 -1.16606 -0.00001 -0.00092 -0.00228 -0.00320 -1.16926 D47 0.95882 -0.00003 -0.00083 -0.00248 -0.00332 0.95550 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.034764 0.001800 NO RMS Displacement 0.007509 0.001200 NO Predicted change in Energy=-1.131181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947626 -2.045149 -0.137003 2 6 0 -0.673567 -0.817514 -1.004029 3 6 0 0.836650 -1.008844 -0.580349 4 6 0 0.336202 -2.213863 0.215704 5 1 0 -1.883507 -2.513733 0.060259 6 1 0 -0.834786 -0.986787 -2.091879 7 1 0 1.493982 -1.261074 -1.440816 8 1 0 0.897701 -2.889107 0.816543 9 6 0 -1.343667 0.475569 -0.625539 10 6 0 1.457061 0.084335 0.251325 11 8 0 1.177955 0.474536 1.357252 12 8 0 -1.008919 1.599728 -0.911737 13 8 0 2.510957 0.599450 -0.469472 14 8 0 -2.496125 0.204945 0.071373 15 6 0 -3.264796 1.354852 0.522754 16 1 0 -4.161896 0.888952 0.943255 17 1 0 -2.687977 1.892381 1.282872 18 1 0 -3.495778 2.007283 -0.324948 19 6 0 3.219855 1.723053 0.120650 20 1 0 3.491877 1.498017 1.156811 21 1 0 4.097909 1.817518 -0.526421 22 1 0 2.576950 2.608172 0.069008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527721 0.000000 3 C 2.110479 1.580148 0.000000 4 C 1.342044 2.111202 1.528469 0.000000 5 H 1.065061 2.339620 3.174007 2.245260 0.000000 6 H 2.225850 1.112683 2.253644 2.863891 2.839556 7 H 2.876830 2.255171 1.111805 2.234350 3.902539 8 H 2.242041 3.174093 2.343165 1.064069 2.906543 9 C 2.597987 1.504776 2.638050 3.280655 3.114109 10 C 3.235433 2.632265 1.507194 2.557208 4.236255 11 O 3.619352 3.266982 2.463981 3.039600 4.470402 12 O 3.726809 2.442138 3.212568 4.198090 4.316277 13 O 4.366491 3.526292 2.324265 3.621292 5.411454 14 O 2.739379 2.350240 3.606302 3.727405 2.786868 15 C 4.167081 3.710082 4.860633 5.079094 4.133740 16 H 4.484131 4.344234 5.559537 5.512683 4.189152 17 H 4.533102 4.078148 4.930689 5.210159 4.642822 18 H 4.790680 4.050371 5.285091 5.726645 4.815329 19 C 5.624379 4.783108 3.692469 4.880963 6.633122 20 H 5.825562 5.232766 4.043800 4.962059 6.796420 21 H 6.366260 5.471607 4.315906 5.563562 7.408189 22 H 5.841102 4.842787 4.066093 5.319257 6.791882 6 7 8 9 10 6 H 0.000000 7 H 2.433573 0.000000 8 H 3.883202 2.846351 0.000000 9 C 2.132510 3.425326 4.292363 0.000000 10 C 3.448256 2.162135 3.077940 2.960748 0.000000 11 O 4.252423 3.307778 3.418333 3.207809 1.205500 12 O 2.848353 3.837789 5.174147 1.207352 3.119325 13 O 4.042568 2.332230 4.052957 3.859771 1.376803 14 O 2.976564 4.511860 4.652580 1.373712 3.959117 15 C 4.269019 5.774482 5.951797 2.404673 4.897328 16 H 4.878533 6.503488 6.315798 3.251832 5.718291 17 H 4.807585 5.903519 5.994763 2.730670 4.638368 18 H 4.378057 6.068363 6.676849 2.658587 5.344196 19 C 5.355244 3.784419 5.210440 4.789441 2.410376 20 H 5.953844 4.283905 5.108071 5.254014 2.637969 21 H 5.886108 4.134523 5.847837 5.605479 3.253135 22 H 5.406765 4.292254 5.796443 4.516816 2.767154 11 12 13 14 15 11 O 0.000000 12 O 3.346161 0.000000 13 O 2.264822 3.685877 0.000000 14 O 3.901927 2.263561 5.051636 0.000000 15 C 4.605365 2.684532 5.908847 1.454952 0.000000 16 H 5.371885 3.726588 6.826901 2.000708 1.094838 17 H 4.118404 2.778704 5.636603 2.086140 1.095189 18 H 5.198355 2.587449 6.171204 2.098761 1.094357 19 C 2.693944 4.354718 1.453707 5.914348 6.507531 20 H 2.538095 4.954433 2.101053 6.221446 6.787869 21 H 3.725313 5.125972 2.001337 6.814619 7.451460 22 H 2.858174 3.851918 2.080692 5.613519 5.991885 16 17 18 19 20 16 H 0.000000 17 H 1.815117 0.000000 18 H 1.817337 1.803006 0.000000 19 C 7.474132 6.023447 6.736400 0.000000 20 H 7.680938 6.193707 7.161166 1.094654 0.000000 21 H 8.440767 7.023346 7.598730 1.094807 1.817313 22 H 7.009427 5.450254 6.115087 1.095185 1.803566 21 22 21 H 0.000000 22 H 1.814659 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075107 2.102739 -0.116656 2 6 0 -0.741313 0.960963 0.841917 3 6 0 0.762589 1.223045 0.433921 4 6 0 0.202778 2.332098 -0.456489 5 1 0 -2.034902 2.492040 -0.364836 6 1 0 -0.938903 1.195743 1.911450 7 1 0 1.381440 1.579387 1.286068 8 1 0 0.732596 2.999298 -1.093969 9 6 0 -1.315724 -0.397906 0.545475 10 6 0 1.473042 0.117895 -0.304681 11 8 0 1.246357 -0.367694 -1.384518 12 8 0 -0.914522 -1.473820 0.918497 13 8 0 2.541298 -0.272622 0.471151 14 8 0 -2.466765 -0.255651 -0.190698 15 6 0 -3.147215 -1.483842 -0.572038 16 1 0 -4.062890 -1.110436 -1.041910 17 1 0 -2.518515 -2.033865 -1.280309 18 1 0 -3.354642 -2.088562 0.316166 19 6 0 3.336335 -1.384951 -0.022714 20 1 0 3.617279 -1.216183 -1.067153 21 1 0 4.203220 -1.373912 0.645862 22 1 0 2.752062 -2.305466 0.080763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4148349 0.6942558 0.5478480 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 427.1833052457 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001000 0.000006 0.000000 Ang= 0.11 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) = -0.207121451769 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058592 0.000002327 0.000114577 2 6 -0.000073562 0.000053517 -0.000002743 3 6 0.000101416 -0.000001621 -0.000083411 4 6 -0.000079878 -0.000044494 -0.000053676 5 1 0.000002029 -0.000005832 -0.000067299 6 1 0.000013694 -0.000033718 -0.000007674 7 1 -0.000041101 0.000023175 0.000033173 8 1 0.000018240 0.000037686 0.000039901 9 6 -0.000156347 -0.000120977 0.000029704 10 6 0.000109588 -0.000065907 0.000061496 11 8 -0.000029005 0.000014509 -0.000068527 12 8 0.000054767 0.000079427 -0.000010829 13 8 -0.000156787 0.000041644 0.000130598 14 8 0.000047856 0.000066246 0.000005030 15 6 -0.000018182 -0.000080926 -0.000017267 16 1 0.000004519 0.000002417 -0.000006349 17 1 0.000013913 0.000010594 0.000010612 18 1 0.000009585 0.000031529 -0.000002157 19 6 0.000154943 -0.000024429 -0.000207718 20 1 -0.000035212 -0.000046503 -0.000003577 21 1 0.000043239 0.000065193 0.000090011 22 1 -0.000042307 -0.000003858 0.000016125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207718 RMS 0.000066002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220011 RMS 0.000036094 Search for a local minimum. Step number 32 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 DE= -1.46D-06 DEPred=-1.13D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 3.6575D+00 1.3979D-01 Trust test= 1.29D+00 RLast= 4.66D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00024 0.00031 0.00237 0.00693 0.01032 Eigenvalues --- 0.01143 0.01465 0.01495 0.01754 0.03314 Eigenvalues --- 0.03580 0.03749 0.04265 0.04327 0.06111 Eigenvalues --- 0.06712 0.07554 0.08793 0.10263 0.10369 Eigenvalues --- 0.10939 0.10987 0.11331 0.14651 0.15615 Eigenvalues --- 0.15883 0.15960 0.15994 0.16051 0.16133 Eigenvalues --- 0.16407 0.19368 0.19684 0.21530 0.22327 Eigenvalues --- 0.25404 0.25874 0.26137 0.26650 0.27013 Eigenvalues --- 0.30135 0.30925 0.32070 0.32805 0.34042 Eigenvalues --- 0.34058 0.34228 0.34465 0.34491 0.34595 Eigenvalues --- 0.37024 0.38089 0.38165 0.39169 0.40883 Eigenvalues --- 0.44885 0.48044 0.51518 0.86482 0.98825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.28099588D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66148 -0.80142 0.16898 -0.10545 0.07640 Iteration 1 RMS(Cart)= 0.01098681 RMS(Int)= 0.00010394 Iteration 2 RMS(Cart)= 0.00011416 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88697 0.00001 0.00009 -0.00006 0.00002 2.88700 R2 2.53610 -0.00004 -0.00003 -0.00010 -0.00013 2.53597 R3 2.01267 -0.00001 -0.00004 -0.00001 -0.00005 2.01262 R4 2.98605 0.00007 0.00025 0.00007 0.00031 2.98636 R5 2.10267 0.00001 0.00003 0.00002 0.00005 2.10271 R6 2.84361 0.00001 0.00011 -0.00018 -0.00007 2.84354 R7 2.88839 0.00002 0.00010 0.00008 0.00018 2.88857 R8 2.10101 -0.00006 -0.00007 -0.00014 -0.00021 2.10080 R9 2.84818 0.00001 -0.00017 0.00019 0.00002 2.84820 R10 2.01080 0.00001 0.00001 0.00000 0.00001 2.01081 R11 2.28156 0.00009 0.00005 0.00010 0.00015 2.28171 R12 2.59594 -0.00006 -0.00009 -0.00017 -0.00026 2.59568 R13 2.27807 -0.00005 -0.00009 0.00006 -0.00002 2.27804 R14 2.60178 -0.00003 0.00007 -0.00020 -0.00013 2.60165 R15 2.74711 0.00001 0.00021 -0.00032 -0.00011 2.74700 R16 2.74946 -0.00004 -0.00008 -0.00012 -0.00020 2.74926 R17 2.06894 -0.00001 0.00000 -0.00004 -0.00003 2.06891 R18 2.06961 0.00002 0.00006 0.00006 0.00012 2.06972 R19 2.06804 0.00002 0.00005 0.00002 0.00008 2.06811 R20 2.06860 0.00000 0.00026 -0.00001 0.00025 2.06885 R21 2.06889 -0.00001 -0.00003 -0.00021 -0.00023 2.06865 R22 2.06960 0.00002 -0.00002 0.00009 0.00007 2.06967 A1 1.64944 0.00002 0.00006 0.00001 0.00007 1.64952 A2 2.23481 -0.00004 -0.00022 -0.00018 -0.00040 2.23441 A3 2.39884 0.00003 0.00017 0.00017 0.00034 2.39918 A4 1.49270 -0.00001 -0.00005 0.00003 -0.00002 1.49268 A5 1.98955 0.00000 -0.00003 -0.00031 -0.00034 1.98921 A6 2.05770 -0.00001 0.00016 0.00033 0.00049 2.05819 A7 1.96297 -0.00002 -0.00005 -0.00027 -0.00032 1.96266 A8 2.05129 0.00002 -0.00031 0.00008 -0.00023 2.05106 A9 1.88822 0.00001 0.00020 0.00009 0.00029 1.88851 A10 1.49290 -0.00003 -0.00004 -0.00009 -0.00013 1.49277 A11 1.96603 0.00000 -0.00013 -0.00006 -0.00019 1.96583 A12 2.04154 0.00004 0.00041 0.00020 0.00061 2.04214 A13 2.00182 0.00002 -0.00004 0.00025 0.00021 2.00204 A14 2.00337 -0.00001 -0.00034 -0.00052 -0.00086 2.00251 A15 1.92649 -0.00001 0.00010 0.00017 0.00027 1.92676 A16 1.64810 0.00002 0.00003 0.00004 0.00007 1.64817 A17 2.39348 0.00001 0.00009 0.00012 0.00021 2.39369 A18 2.24159 -0.00004 -0.00012 -0.00017 -0.00029 2.24130 A19 2.23574 -0.00004 -0.00034 -0.00032 -0.00066 2.23508 A20 1.90912 0.00003 0.00024 0.00023 0.00047 1.90959 A21 2.13683 0.00001 0.00012 0.00009 0.00022 2.13705 A22 2.27272 -0.00002 -0.00001 0.00018 0.00017 2.27290 A23 1.87294 0.00001 -0.00002 -0.00010 -0.00012 1.87283 A24 2.13697 0.00000 0.00004 -0.00008 -0.00004 2.13694 A25 2.03749 0.00008 0.00121 -0.00040 0.00081 2.03830 A26 2.03187 0.00003 0.00014 -0.00005 0.00009 2.03196 A27 1.78823 0.00000 0.00008 -0.00002 0.00006 1.78830 A28 1.90178 -0.00001 0.00004 -0.00014 -0.00009 1.90169 A29 1.92024 0.00002 0.00009 0.00009 0.00018 1.92042 A30 1.95396 0.00000 -0.00005 0.00006 0.00002 1.95397 A31 1.95871 0.00001 0.00000 0.00011 0.00011 1.95883 A32 1.93497 -0.00002 -0.00015 -0.00011 -0.00025 1.93472 A33 1.92467 -0.00013 0.00030 -0.00052 -0.00022 1.92445 A34 1.79042 0.00022 0.00224 0.00000 0.00224 1.79267 A35 1.89575 -0.00005 -0.00185 0.00029 -0.00156 1.89419 A36 1.95831 -0.00004 -0.00049 -0.00002 -0.00051 1.95781 A37 1.93548 0.00000 -0.00025 -0.00007 -0.00033 1.93515 A38 1.95326 0.00000 0.00016 0.00033 0.00048 1.95373 D1 -0.00710 0.00001 0.00010 -0.00008 0.00002 -0.00708 D2 1.95868 -0.00002 0.00001 -0.00039 -0.00038 1.95831 D3 -2.08217 -0.00001 0.00045 -0.00025 0.00020 -2.08197 D4 3.12196 0.00003 0.00094 0.00040 0.00135 3.12331 D5 -1.19544 0.00000 0.00086 0.00009 0.00095 -1.19448 D6 1.04690 0.00001 0.00129 0.00023 0.00152 1.04843 D7 0.00734 -0.00001 -0.00010 0.00008 -0.00002 0.00732 D8 -3.13947 0.00000 -0.00084 -0.00039 -0.00123 -3.14070 D9 -3.11967 -0.00003 -0.00108 -0.00048 -0.00156 -3.12122 D10 0.01670 -0.00002 -0.00182 -0.00094 -0.00277 0.01394 D11 0.00624 -0.00001 -0.00008 0.00007 -0.00002 0.00622 D12 2.01215 0.00000 -0.00015 0.00030 0.00014 2.01229 D13 -2.01135 0.00001 0.00025 0.00068 0.00093 -2.01043 D14 -1.98593 0.00000 -0.00002 0.00042 0.00040 -1.98553 D15 0.01998 0.00001 -0.00009 0.00065 0.00056 0.02054 D16 2.27967 0.00002 0.00031 0.00103 0.00134 2.28101 D17 2.08736 -0.00002 0.00001 0.00048 0.00049 2.08784 D18 -2.18992 -0.00001 -0.00006 0.00071 0.00065 -2.18927 D19 0.06977 0.00000 0.00035 0.00108 0.00143 0.07120 D20 2.75350 -0.00002 0.00293 0.00229 0.00522 2.75873 D21 -0.44632 0.00000 0.00337 0.00229 0.00567 -0.44065 D22 1.00537 -0.00001 0.00309 0.00200 0.00509 1.01047 D23 -2.19445 0.00001 0.00353 0.00200 0.00553 -2.18891 D24 -1.24044 -0.00002 0.00323 0.00223 0.00546 -1.23498 D25 1.84292 0.00000 0.00367 0.00223 0.00590 1.84883 D26 -0.00710 0.00001 0.00010 -0.00008 0.00002 -0.00708 D27 3.13903 0.00001 0.00074 0.00033 0.00107 3.14010 D28 -1.97763 0.00002 0.00026 0.00000 0.00027 -1.97736 D29 1.16850 0.00001 0.00091 0.00041 0.00131 1.16982 D30 2.04737 0.00003 0.00048 0.00002 0.00050 2.04787 D31 -1.08968 0.00003 0.00112 0.00043 0.00155 -1.08813 D32 1.10222 -0.00003 -0.00668 -0.00496 -0.01163 1.09059 D33 -2.07486 -0.00002 -0.00609 -0.00490 -0.01099 -2.08584 D34 -0.60782 -0.00001 -0.00665 -0.00465 -0.01131 -0.61913 D35 2.49828 0.00000 -0.00606 -0.00459 -0.01066 2.48763 D36 -2.90270 -0.00001 -0.00639 -0.00470 -0.01109 -2.91379 D37 0.20340 0.00000 -0.00580 -0.00464 -0.01044 0.19296 D38 3.13431 -0.00002 -0.00112 -0.00075 -0.00186 3.13245 D39 -0.06157 -0.00001 -0.00072 -0.00076 -0.00149 -0.06305 D40 3.08957 0.00003 0.00379 0.00039 0.00418 3.09375 D41 -0.08413 0.00005 0.00432 0.00045 0.00477 -0.07936 D42 0.87315 -0.00005 -0.01993 0.00140 -0.01852 0.85462 D43 2.96205 -0.00003 -0.01909 0.00113 -0.01798 2.94407 D44 -1.25115 0.00006 -0.01861 0.00163 -0.01698 -1.26814 D45 3.04161 -0.00001 0.00113 -0.00195 -0.00082 3.04079 D46 -1.16926 -0.00001 0.00114 -0.00195 -0.00081 -1.17007 D47 0.95550 -0.00003 0.00104 -0.00211 -0.00107 0.95443 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.039466 0.001800 NO RMS Displacement 0.010984 0.001200 NO Predicted change in Energy=-1.233938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946257 -2.044979 -0.137819 2 6 0 -0.676243 -0.817574 -1.006459 3 6 0 0.834938 -1.004184 -0.583493 4 6 0 0.338182 -2.209705 0.214292 5 1 0 -1.880704 -2.516348 0.059458 6 1 0 -0.837417 -0.989048 -2.093998 7 1 0 1.492213 -1.255388 -1.444163 8 1 0 0.901978 -2.882055 0.816233 9 6 0 -1.349226 0.474408 -0.629477 10 6 0 1.453239 0.090667 0.247574 11 8 0 1.167393 0.487479 1.349406 12 8 0 -1.019553 1.598485 -0.922141 13 8 0 2.513981 0.598635 -0.468100 14 8 0 -2.496742 0.202824 0.074905 15 6 0 -3.265662 1.351864 0.527718 16 1 0 -4.159454 0.884893 0.953991 17 1 0 -2.686001 1.892418 1.283607 18 1 0 -3.502519 2.002120 -0.320085 19 6 0 3.226741 1.719021 0.123345 20 1 0 3.475594 1.501664 1.167082 21 1 0 4.118690 1.796633 -0.506524 22 1 0 2.595284 2.610892 0.050260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527733 0.000000 3 C 2.110578 1.580314 0.000000 4 C 1.341977 2.111237 1.528565 0.000000 5 H 1.065034 2.339389 3.174073 2.245319 0.000000 6 H 2.225640 1.112708 2.253581 2.863606 2.838743 7 H 2.876825 2.255097 1.111695 2.234498 3.902238 8 H 2.242072 3.174126 2.343103 1.064074 2.906848 9 C 2.598349 1.504738 2.637976 3.280816 3.114758 10 C 3.235289 2.632906 1.507205 2.556594 4.236400 11 O 3.618383 3.263780 2.464078 3.041525 4.469657 12 O 3.727648 2.441784 3.213674 4.199671 4.317055 13 O 4.367040 3.531715 2.324119 3.617532 5.412457 14 O 2.738954 2.350485 3.604227 3.725120 2.788124 15 C 4.166668 3.710155 4.858053 5.076486 4.135268 16 H 4.483395 4.344481 5.556655 5.509303 4.190624 17 H 4.533239 4.077693 4.926802 5.207354 4.645886 18 H 4.790272 4.050879 5.284012 5.725034 4.815692 19 C 5.625817 4.789995 3.692720 4.877185 6.635391 20 H 5.816718 5.228852 4.039412 4.952315 6.786838 21 H 6.367701 5.484104 4.316657 5.555409 7.410456 22 H 5.852779 4.855298 4.070532 5.325370 6.806110 6 7 8 9 10 6 H 0.000000 7 H 2.433187 0.000000 8 H 3.883094 2.846720 0.000000 9 C 2.132715 3.424862 4.292300 0.000000 10 C 3.449036 2.162257 3.076417 2.961467 0.000000 11 O 4.249285 3.308643 3.421765 3.201487 1.205488 12 O 2.846356 3.837455 5.175854 1.207430 3.123531 13 O 4.049216 2.331118 4.045155 3.868571 1.376734 14 O 2.979607 4.510622 4.649446 1.373574 3.955344 15 C 4.271959 5.772647 5.947986 2.404529 4.892559 16 H 4.882398 6.501790 6.310861 3.251653 5.712455 17 H 4.809191 5.899735 5.990628 2.730862 4.631736 18 H 4.381394 6.068134 6.674278 2.658251 5.341856 19 C 5.363546 3.783223 5.201396 4.801590 2.410866 20 H 5.953180 4.284126 5.095448 5.249930 2.631792 21 H 5.902804 4.134293 5.829841 5.626856 3.253247 22 H 5.416719 4.289310 5.798833 4.537154 2.773938 11 12 13 14 15 11 O 0.000000 12 O 3.343201 0.000000 13 O 2.264727 3.700232 0.000000 14 O 3.889893 2.263639 5.055579 0.000000 15 C 4.590677 2.684757 5.912976 1.454844 0.000000 16 H 5.356266 3.726669 6.829277 2.000655 1.094821 17 H 4.102052 2.780066 5.637567 2.086027 1.095251 18 H 5.185501 2.586603 6.179802 2.098826 1.094397 19 C 2.694594 4.374766 1.453649 5.921103 6.515337 20 H 2.527767 4.957880 2.100947 6.208755 6.773165 21 H 3.724046 5.158832 2.002939 6.829512 7.469682 22 H 2.869763 3.877831 2.079539 5.632773 6.013635 16 17 18 19 20 16 H 0.000000 17 H 1.815163 0.000000 18 H 1.817424 1.802932 0.000000 19 C 7.479412 6.028000 6.749793 0.000000 20 H 7.662883 6.175072 7.152356 1.094787 0.000000 21 H 8.455297 7.036872 7.626259 1.094684 1.817013 22 H 7.030098 5.470769 6.139297 1.095223 1.803503 21 22 21 H 0.000000 22 H 1.814881 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072912 2.103165 -0.121069 2 6 0 -0.742429 0.963477 0.841147 3 6 0 0.762484 1.220734 0.433165 4 6 0 0.205623 2.328447 -0.460919 5 1 0 -2.031696 2.494487 -0.369859 6 1 0 -0.939809 1.202459 1.909814 7 1 0 1.381519 1.577975 1.284658 8 1 0 0.737468 2.991784 -1.100747 9 6 0 -1.319424 -0.395177 0.548960 10 6 0 1.471071 0.112636 -0.302829 11 8 0 1.237791 -0.381900 -1.377174 12 8 0 -0.922903 -1.469996 0.930301 13 8 0 2.546230 -0.268754 0.467866 14 8 0 -2.465749 -0.254055 -0.194499 15 6 0 -3.146152 -1.482507 -0.574667 16 1 0 -4.058775 -1.109499 -1.050712 17 1 0 -2.514569 -2.036199 -1.277590 18 1 0 -3.359035 -2.083780 0.314634 19 6 0 3.345172 -1.378391 -0.025586 20 1 0 3.603244 -1.221338 -1.077866 21 1 0 4.225441 -1.349256 0.624498 22 1 0 2.772650 -2.303297 0.102008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4169231 0.6931356 0.5476113 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 427.1562682193 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001333 -0.000081 0.000104 Ang= 0.15 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) = -0.207122862629 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000754 0.000008897 0.000013211 2 6 0.000015201 0.000014813 -0.000006601 3 6 -0.000002997 -0.000006615 -0.000022459 4 6 -0.000001859 -0.000007205 -0.000003733 5 1 -0.000003691 -0.000006876 -0.000006629 6 1 0.000004334 -0.000004450 -0.000000644 7 1 -0.000004220 0.000005550 0.000009278 8 1 0.000007540 0.000006068 0.000007584 9 6 -0.000048723 -0.000012747 0.000009693 10 6 0.000010617 0.000043090 0.000015830 11 8 -0.000000956 -0.000020222 -0.000003730 12 8 0.000006695 0.000000044 -0.000002200 13 8 0.000035008 -0.000049446 -0.000055706 14 8 0.000049552 -0.000008455 0.000007745 15 6 -0.000038030 0.000010343 -0.000004651 16 1 -0.000000417 0.000002267 -0.000006894 17 1 0.000003936 -0.000006020 0.000005547 18 1 0.000005539 0.000013504 0.000002207 19 6 -0.000022442 0.000016007 0.000026425 20 1 0.000013162 0.000013486 0.000014903 21 1 -0.000035282 -0.000027036 0.000000928 22 1 0.000007786 0.000015001 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055706 RMS 0.000018552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062965 RMS 0.000012335 Search for a local minimum. Step number 33 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 DE= -1.41D-06 DEPred=-1.23D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 3.6575D+00 1.3260D-01 Trust test= 1.14D+00 RLast= 4.42D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00025 0.00034 0.00209 0.00631 0.01001 Eigenvalues --- 0.01143 0.01493 0.01567 0.01733 0.03303 Eigenvalues --- 0.03578 0.03746 0.04218 0.04311 0.06115 Eigenvalues --- 0.06682 0.07537 0.08758 0.10250 0.10502 Eigenvalues --- 0.10907 0.10978 0.11325 0.15011 0.15605 Eigenvalues --- 0.15761 0.15962 0.15995 0.16059 0.16329 Eigenvalues --- 0.16782 0.19397 0.19757 0.21516 0.22328 Eigenvalues --- 0.25389 0.25804 0.26247 0.26921 0.27381 Eigenvalues --- 0.30097 0.30867 0.32018 0.32777 0.34040 Eigenvalues --- 0.34052 0.34212 0.34457 0.34572 0.34736 Eigenvalues --- 0.37029 0.38094 0.38167 0.39342 0.40947 Eigenvalues --- 0.44792 0.48692 0.51548 0.86427 0.98879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.73851531D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10270 -0.21248 0.13306 -0.02916 0.00587 Iteration 1 RMS(Cart)= 0.00194080 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88700 0.00001 -0.00001 0.00008 0.00007 2.88706 R2 2.53597 0.00000 -0.00001 0.00001 0.00000 2.53597 R3 2.01262 0.00001 0.00000 0.00001 0.00001 2.01263 R4 2.98636 0.00000 0.00000 0.00000 0.00000 2.98636 R5 2.10271 0.00000 0.00001 0.00000 0.00001 2.10272 R6 2.84354 0.00001 -0.00003 0.00005 0.00002 2.84357 R7 2.88857 0.00000 0.00001 0.00002 0.00003 2.88860 R8 2.10080 -0.00001 -0.00002 -0.00001 -0.00004 2.10076 R9 2.84820 0.00000 0.00003 -0.00005 -0.00002 2.84819 R10 2.01081 0.00000 0.00000 0.00001 0.00002 2.01082 R11 2.28171 0.00000 0.00001 -0.00003 -0.00002 2.28170 R12 2.59568 -0.00002 -0.00001 0.00003 0.00003 2.59570 R13 2.27804 -0.00001 0.00000 -0.00002 -0.00002 2.27803 R14 2.60165 -0.00001 -0.00002 0.00004 0.00002 2.60167 R15 2.74700 0.00001 -0.00004 0.00013 0.00009 2.74709 R16 2.74926 0.00003 -0.00001 0.00004 0.00003 2.74929 R17 2.06891 0.00000 0.00000 0.00000 -0.00001 2.06890 R18 2.06972 0.00000 0.00000 0.00001 0.00002 2.06974 R19 2.06811 0.00001 0.00000 0.00002 0.00003 2.06814 R20 2.06885 0.00001 0.00000 0.00008 0.00008 2.06892 R21 2.06865 -0.00003 -0.00003 -0.00006 -0.00009 2.06857 R22 2.06967 0.00001 0.00001 0.00001 0.00002 2.06969 A1 1.64952 0.00000 0.00000 0.00000 0.00000 1.64952 A2 2.23441 0.00000 -0.00001 -0.00007 -0.00008 2.23434 A3 2.39918 0.00000 0.00001 0.00007 0.00008 2.39926 A4 1.49268 0.00000 0.00000 -0.00002 -0.00001 1.49266 A5 1.98921 0.00000 -0.00006 0.00002 -0.00004 1.98917 A6 2.05819 -0.00001 0.00001 -0.00011 -0.00010 2.05809 A7 1.96266 -0.00001 -0.00004 -0.00001 -0.00005 1.96261 A8 2.05106 0.00001 0.00006 0.00006 0.00012 2.05118 A9 1.88851 0.00000 0.00002 0.00004 0.00006 1.88857 A10 1.49277 0.00000 -0.00001 0.00003 0.00002 1.49279 A11 1.96583 0.00000 0.00000 -0.00003 -0.00003 1.96581 A12 2.04214 0.00001 0.00003 0.00012 0.00015 2.04229 A13 2.00204 0.00000 0.00005 -0.00004 0.00000 2.00204 A14 2.00251 -0.00001 -0.00006 -0.00004 -0.00010 2.00241 A15 1.92676 0.00000 0.00000 -0.00003 -0.00003 1.92673 A16 1.64817 0.00000 0.00001 -0.00001 0.00000 1.64817 A17 2.39369 0.00001 0.00002 0.00005 0.00006 2.39375 A18 2.24130 -0.00001 -0.00002 -0.00004 -0.00006 2.24124 A19 2.23508 -0.00001 0.00002 0.00007 0.00009 2.23517 A20 1.90959 0.00001 -0.00001 -0.00006 -0.00007 1.90952 A21 2.13705 0.00000 -0.00001 -0.00002 -0.00003 2.13702 A22 2.27290 -0.00001 0.00002 -0.00012 -0.00011 2.27279 A23 1.87283 -0.00001 -0.00002 0.00004 0.00002 1.87285 A24 2.13694 0.00002 0.00000 0.00008 0.00008 2.13702 A25 2.03830 -0.00005 -0.00008 0.00002 -0.00006 2.03824 A26 2.03196 0.00001 -0.00001 0.00006 0.00006 2.03202 A27 1.78830 0.00000 -0.00001 0.00005 0.00004 1.78834 A28 1.90169 -0.00001 0.00000 -0.00008 -0.00008 1.90161 A29 1.92042 0.00001 0.00000 0.00011 0.00011 1.92053 A30 1.95397 0.00000 0.00001 0.00000 0.00001 1.95398 A31 1.95883 0.00000 0.00001 -0.00001 0.00000 1.95883 A32 1.93472 0.00000 -0.00001 -0.00006 -0.00008 1.93464 A33 1.92445 0.00004 -0.00003 0.00032 0.00029 1.92474 A34 1.79267 -0.00006 -0.00004 -0.00011 -0.00015 1.79252 A35 1.89419 0.00003 0.00003 -0.00009 -0.00005 1.89414 A36 1.95781 0.00000 0.00000 -0.00006 -0.00005 1.95776 A37 1.93515 -0.00001 0.00000 -0.00008 -0.00008 1.93508 A38 1.95373 0.00000 0.00003 0.00002 0.00005 1.95378 D1 -0.00708 0.00000 -0.00001 0.00002 0.00001 -0.00707 D2 1.95831 -0.00001 -0.00006 0.00001 -0.00005 1.95825 D3 -2.08197 -0.00001 -0.00008 -0.00002 -0.00010 -2.08207 D4 3.12331 0.00001 0.00002 0.00029 0.00032 3.12363 D5 -1.19448 0.00000 -0.00003 0.00028 0.00025 -1.19423 D6 1.04843 0.00000 -0.00005 0.00026 0.00020 1.04863 D7 0.00732 0.00000 0.00001 -0.00002 -0.00001 0.00731 D8 -3.14070 0.00000 0.00000 -0.00031 -0.00031 -3.14102 D9 -3.12122 -0.00001 -0.00003 -0.00034 -0.00036 -3.12159 D10 0.01394 0.00000 -0.00004 -0.00063 -0.00067 0.01327 D11 0.00622 0.00000 0.00001 -0.00002 -0.00001 0.00621 D12 2.01229 0.00000 0.00006 -0.00006 0.00000 2.01229 D13 -2.01043 0.00000 0.00008 0.00000 0.00008 -2.01035 D14 -1.98553 0.00000 0.00007 -0.00003 0.00004 -1.98549 D15 0.02054 0.00000 0.00012 -0.00007 0.00005 0.02059 D16 2.28101 0.00000 0.00015 -0.00002 0.00013 2.28114 D17 2.08784 -0.00001 0.00003 -0.00014 -0.00011 2.08774 D18 -2.18927 -0.00001 0.00008 -0.00018 -0.00010 -2.18937 D19 0.07120 -0.00001 0.00010 -0.00013 -0.00002 0.07118 D20 2.75873 0.00000 -0.00065 -0.00181 -0.00246 2.75627 D21 -0.44065 0.00000 -0.00062 -0.00195 -0.00257 -0.44322 D22 1.01047 0.00000 -0.00070 -0.00176 -0.00246 1.00801 D23 -2.18891 0.00000 -0.00067 -0.00189 -0.00257 -2.19148 D24 -1.23498 0.00000 -0.00071 -0.00184 -0.00255 -1.23753 D25 1.84883 -0.00001 -0.00068 -0.00198 -0.00266 1.84617 D26 -0.00708 0.00000 -0.00001 0.00002 0.00001 -0.00707 D27 3.14010 0.00000 0.00000 0.00027 0.00027 3.14037 D28 -1.97736 0.00000 -0.00001 0.00004 0.00003 -1.97733 D29 1.16982 0.00000 0.00000 0.00029 0.00029 1.17011 D30 2.04787 0.00001 0.00001 0.00016 0.00017 2.04804 D31 -1.08813 0.00001 0.00001 0.00041 0.00043 -1.08770 D32 1.09059 0.00000 0.00023 -0.00030 -0.00008 1.09051 D33 -2.08584 -0.00001 0.00017 -0.00054 -0.00037 -2.08621 D34 -0.61913 0.00000 0.00026 -0.00038 -0.00011 -0.61924 D35 2.48763 -0.00001 0.00020 -0.00061 -0.00041 2.48722 D36 -2.91379 0.00000 0.00025 -0.00025 0.00000 -2.91380 D37 0.19296 -0.00001 0.00019 -0.00049 -0.00030 0.19266 D38 3.13245 0.00000 -0.00009 0.00014 0.00006 3.13251 D39 -0.06305 0.00000 -0.00006 0.00002 -0.00004 -0.06309 D40 3.09375 -0.00001 -0.00018 -0.00030 -0.00048 3.09327 D41 -0.07936 -0.00002 -0.00023 -0.00052 -0.00075 -0.08011 D42 0.85462 0.00001 -0.00005 -0.00217 -0.00222 0.85240 D43 2.94407 0.00000 -0.00009 -0.00215 -0.00223 2.94184 D44 -1.26814 -0.00002 -0.00006 -0.00221 -0.00227 -1.27041 D45 3.04079 -0.00001 -0.00012 -0.00140 -0.00153 3.03927 D46 -1.17007 -0.00002 -0.00012 -0.00141 -0.00153 -1.17159 D47 0.95443 -0.00002 -0.00014 -0.00147 -0.00160 0.95283 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007898 0.001800 NO RMS Displacement 0.001941 0.001200 NO Predicted change in Energy=-1.004538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945943 -2.044712 -0.137088 2 6 0 -0.676390 -0.817132 -1.005688 3 6 0 0.835029 -1.003887 -0.583632 4 6 0 0.338696 -2.209537 0.214251 5 1 0 -1.880297 -2.516186 0.060396 6 1 0 -0.838160 -0.988466 -2.093164 7 1 0 1.491756 -1.254962 -1.444732 8 1 0 0.902849 -2.881847 0.815917 9 6 0 -1.349292 0.474713 -0.628044 10 6 0 1.454022 0.090619 0.247358 11 8 0 1.168802 0.487102 1.349462 12 8 0 -1.018648 1.599037 -0.918622 13 8 0 2.514690 0.598339 -0.468619 14 8 0 -2.498139 0.202703 0.074028 15 6 0 -3.267351 1.351447 0.527154 16 1 0 -4.162804 0.884384 0.949811 17 1 0 -2.689330 1.889756 1.285908 18 1 0 -3.501163 2.003908 -0.319819 19 6 0 3.227636 1.718814 0.122544 20 1 0 3.474787 1.502810 1.167007 21 1 0 4.120563 1.794624 -0.506079 22 1 0 2.597142 2.611195 0.047265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527769 0.000000 3 C 2.110587 1.580315 0.000000 4 C 1.341978 2.111266 1.528580 0.000000 5 H 1.065038 2.339383 3.174085 2.245359 0.000000 6 H 2.225647 1.112712 2.253549 2.863593 2.838626 7 H 2.876806 2.255063 1.111675 2.234499 3.902158 8 H 2.242107 3.174160 2.343090 1.064082 2.906961 9 C 2.598313 1.504751 2.638084 3.280848 3.114706 10 C 3.235315 2.633019 1.507197 2.556514 4.236516 11 O 3.618295 3.263815 2.464002 3.041322 4.469724 12 O 3.727330 2.441842 3.213028 4.198931 4.316940 13 O 4.367105 3.531995 2.324138 3.617378 5.412581 14 O 2.739482 2.350451 3.605328 3.726420 2.788238 15 C 4.167019 3.710178 4.859112 5.077607 4.135259 16 H 4.484323 4.344447 5.558359 5.511525 4.191035 17 H 4.532588 4.078060 4.928433 5.207839 4.644215 18 H 4.791019 4.050682 5.283842 5.725632 4.816951 19 C 5.625860 4.790130 3.692744 4.877123 6.635516 20 H 5.816221 5.228289 4.039380 4.952204 6.786298 21 H 6.367585 5.484672 4.316528 5.554700 7.410418 22 H 5.853623 4.855733 4.070859 5.326154 6.807177 6 7 8 9 10 6 H 0.000000 7 H 2.433103 0.000000 8 H 3.883137 2.846770 0.000000 9 C 2.132774 3.424954 4.292279 0.000000 10 C 3.449140 2.162217 3.076135 2.961828 0.000000 11 O 4.249338 3.308566 3.421289 3.201794 1.205480 12 O 2.847332 3.837216 5.174852 1.207421 3.122327 13 O 4.049531 2.331075 4.044719 3.869245 1.376743 14 O 2.978445 4.511173 4.650976 1.373588 3.957547 15 C 4.271092 5.773284 5.949348 2.404599 4.894827 16 H 4.880628 6.502668 6.313737 3.251662 5.715963 17 H 4.809274 5.901451 5.991063 2.731530 4.634958 18 H 4.380712 6.067528 6.675015 2.657816 5.341930 19 C 5.363714 3.783249 5.201104 4.802025 2.410873 20 H 5.952872 4.284729 5.095424 5.248898 2.631260 21 H 5.903674 4.134207 5.828442 5.628175 3.252959 22 H 5.416668 4.288951 5.799566 4.538165 2.774899 11 12 13 14 15 11 O 0.000000 12 O 3.341488 0.000000 13 O 2.264775 3.699780 0.000000 14 O 3.892823 2.263625 5.057613 0.000000 15 C 4.593772 2.684816 5.915297 1.454862 0.000000 16 H 5.361304 3.726593 6.832474 2.000699 1.094817 17 H 4.105687 2.781304 5.641627 2.085989 1.095259 18 H 5.186114 2.585608 6.179665 2.098930 1.094411 19 C 2.694669 4.373705 1.453696 5.923297 6.517939 20 H 2.526365 4.954802 2.101221 6.209729 6.774124 21 H 3.723646 5.159451 2.002830 6.832127 7.472968 22 H 2.871871 3.877026 2.079549 5.635906 6.017436 16 17 18 19 20 16 H 0.000000 17 H 1.815174 0.000000 18 H 1.817433 1.802904 0.000000 19 C 7.483265 6.032672 6.749348 0.000000 20 H 7.665666 6.177395 7.150219 1.094827 0.000000 21 H 8.459452 7.042366 7.626874 1.094638 1.816976 22 H 7.035150 5.477362 6.139452 1.095232 1.803497 21 22 21 H 0.000000 22 H 1.814881 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072389 2.103093 -0.121254 2 6 0 -0.742387 0.963091 0.840813 3 6 0 0.762707 1.220333 0.433486 4 6 0 0.206301 2.328336 -0.460548 5 1 0 -2.031058 2.494690 -0.370073 6 1 0 -0.940125 1.201871 1.909462 7 1 0 1.381404 1.577289 1.285318 8 1 0 0.738504 2.991616 -1.100150 9 6 0 -1.319584 -0.395355 0.547989 10 6 0 1.471639 0.112542 -0.302622 11 8 0 1.238698 -0.381550 -1.377235 12 8 0 -0.922151 -1.470594 0.927165 13 8 0 2.546768 -0.268809 0.468151 14 8 0 -2.467420 -0.253494 -0.193018 15 6 0 -3.148407 -1.481556 -0.573468 16 1 0 -4.062793 -1.108123 -1.045770 17 1 0 -2.518760 -2.033408 -1.279580 18 1 0 -3.358039 -2.084883 0.315231 19 6 0 3.345616 -1.378617 -0.025202 20 1 0 3.601942 -1.223071 -1.078173 21 1 0 4.226887 -1.347899 0.623374 22 1 0 2.773898 -2.303712 0.104687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4176617 0.6928209 0.5473604 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 427.1418052065 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 -0.000037 0.000072 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) = -0.207123031889 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006819 0.000010030 -0.000011227 2 6 0.000014255 0.000004314 0.000011391 3 6 -0.000011758 -0.000013230 -0.000017024 4 6 -0.000009128 0.000005976 0.000001343 5 1 -0.000000400 -0.000002543 0.000003152 6 1 0.000000721 0.000001046 0.000003268 7 1 0.000000239 0.000001122 0.000000995 8 1 0.000002154 0.000001004 -0.000001091 9 6 -0.000037601 -0.000017385 0.000005112 10 6 0.000010829 0.000031846 0.000009329 11 8 0.000001757 -0.000005887 0.000005881 12 8 0.000006632 0.000004603 -0.000008506 13 8 0.000020599 -0.000009670 -0.000016684 14 8 0.000039624 -0.000005803 0.000016800 15 6 -0.000024435 0.000012780 -0.000008811 16 1 0.000001341 -0.000000155 -0.000008499 17 1 0.000003379 -0.000012323 0.000002254 18 1 0.000006503 0.000006743 0.000002220 19 6 -0.000023818 -0.000000891 0.000026595 20 1 -0.000000703 0.000000958 -0.000003711 21 1 -0.000010779 -0.000012179 -0.000007508 22 1 0.000003769 -0.000000356 -0.000005278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039624 RMS 0.000012350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037085 RMS 0.000007560 Search for a local minimum. Step number 34 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 DE= -1.69D-07 DEPred=-1.00D-07 R= 1.68D+00 Trust test= 1.68D+00 RLast= 8.00D-03 DXMaxT set to 2.17D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00030 0.00032 0.00172 0.00448 0.00823 Eigenvalues --- 0.01143 0.01447 0.01508 0.01768 0.03305 Eigenvalues --- 0.03558 0.03741 0.04208 0.04333 0.06113 Eigenvalues --- 0.06767 0.07543 0.08714 0.10248 0.10357 Eigenvalues --- 0.10891 0.10997 0.11272 0.14946 0.15596 Eigenvalues --- 0.15650 0.15906 0.15989 0.16064 0.16303 Eigenvalues --- 0.16607 0.19055 0.19635 0.21480 0.22271 Eigenvalues --- 0.25355 0.25693 0.25953 0.26682 0.27145 Eigenvalues --- 0.30179 0.30891 0.32137 0.33120 0.34043 Eigenvalues --- 0.34058 0.34237 0.34462 0.34547 0.35067 Eigenvalues --- 0.37058 0.38088 0.38171 0.39191 0.41267 Eigenvalues --- 0.45351 0.49061 0.51940 0.86427 0.98952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.97524369D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.92270 -0.77289 -0.26931 0.14476 -0.02525 Iteration 1 RMS(Cart)= 0.00325046 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88706 -0.00001 0.00006 -0.00005 0.00002 2.88708 R2 2.53597 -0.00001 -0.00002 -0.00002 -0.00004 2.53593 R3 2.01263 0.00000 0.00000 0.00000 0.00001 2.01263 R4 2.98636 -0.00001 -0.00001 -0.00001 -0.00003 2.98633 R5 2.10272 0.00000 0.00001 0.00001 0.00002 2.10274 R6 2.84357 -0.00001 -0.00001 -0.00002 -0.00003 2.84353 R7 2.88860 -0.00001 0.00004 0.00000 0.00004 2.88863 R8 2.10076 0.00000 -0.00004 -0.00005 -0.00009 2.10068 R9 2.84819 0.00001 0.00000 0.00002 0.00003 2.84822 R10 2.01082 0.00000 0.00001 -0.00001 0.00001 2.01083 R11 2.28170 0.00001 -0.00001 0.00007 0.00006 2.28175 R12 2.59570 -0.00002 0.00002 -0.00014 -0.00012 2.59559 R13 2.27803 0.00000 0.00001 -0.00001 -0.00001 2.27802 R14 2.60167 -0.00001 -0.00001 0.00001 0.00000 2.60166 R15 2.74709 -0.00002 0.00003 0.00001 0.00004 2.74713 R16 2.74929 0.00001 0.00000 0.00006 0.00006 2.74935 R17 2.06890 0.00000 -0.00001 -0.00002 -0.00004 2.06887 R18 2.06974 0.00000 0.00002 0.00001 0.00003 2.06977 R19 2.06814 0.00000 0.00003 0.00002 0.00005 2.06818 R20 2.06892 0.00000 0.00007 0.00002 0.00009 2.06902 R21 2.06857 -0.00001 -0.00011 0.00000 -0.00011 2.06846 R22 2.06969 0.00000 0.00002 -0.00003 -0.00001 2.06968 A1 1.64952 0.00000 0.00000 0.00000 0.00000 1.64952 A2 2.23434 0.00000 -0.00010 -0.00001 -0.00012 2.23422 A3 2.39926 0.00000 0.00011 0.00001 0.00012 2.39938 A4 1.49266 0.00000 0.00000 0.00001 0.00001 1.49267 A5 1.98917 0.00000 -0.00009 -0.00007 -0.00015 1.98901 A6 2.05809 0.00000 -0.00008 0.00023 0.00015 2.05825 A7 1.96261 0.00000 -0.00007 -0.00007 -0.00014 1.96247 A8 2.05118 0.00001 0.00014 -0.00005 0.00010 2.05128 A9 1.88857 0.00000 0.00007 -0.00006 0.00002 1.88859 A10 1.49279 0.00000 0.00001 -0.00002 -0.00001 1.49278 A11 1.96581 0.00000 -0.00005 0.00007 0.00002 1.96583 A12 2.04229 0.00000 0.00020 -0.00008 0.00013 2.04242 A13 2.00204 0.00000 0.00002 0.00009 0.00011 2.00215 A14 2.00241 0.00000 -0.00017 -0.00018 -0.00034 2.00206 A15 1.92673 0.00000 -0.00001 0.00008 0.00008 1.92681 A16 1.64817 0.00000 0.00000 0.00000 0.00000 1.64817 A17 2.39375 0.00000 0.00007 0.00005 0.00013 2.39388 A18 2.24124 0.00000 -0.00008 -0.00005 -0.00013 2.24111 A19 2.23517 -0.00001 0.00010 -0.00038 -0.00027 2.23490 A20 1.90952 0.00000 -0.00007 0.00024 0.00017 1.90969 A21 2.13702 0.00001 -0.00004 0.00013 0.00009 2.13711 A22 2.27279 0.00000 -0.00009 0.00001 -0.00007 2.27272 A23 1.87285 -0.00001 0.00002 -0.00002 0.00001 1.87285 A24 2.13702 0.00001 0.00006 0.00000 0.00006 2.13707 A25 2.03824 -0.00004 -0.00011 -0.00009 -0.00021 2.03804 A26 2.03202 0.00000 0.00003 0.00003 0.00006 2.03208 A27 1.78834 0.00000 0.00004 0.00001 0.00005 1.78839 A28 1.90161 -0.00002 -0.00007 -0.00026 -0.00033 1.90128 A29 1.92053 0.00001 0.00011 0.00017 0.00028 1.92081 A30 1.95398 0.00000 0.00002 0.00002 0.00005 1.95403 A31 1.95883 0.00000 0.00001 0.00006 0.00007 1.95890 A32 1.93464 0.00000 -0.00009 -0.00002 -0.00011 1.93453 A33 1.92474 0.00001 0.00023 0.00016 0.00038 1.92512 A34 1.79252 -0.00003 -0.00010 -0.00015 -0.00026 1.79226 A35 1.89414 0.00000 -0.00008 -0.00005 -0.00013 1.89401 A36 1.95776 0.00001 -0.00006 0.00005 -0.00001 1.95775 A37 1.93508 0.00001 -0.00009 -0.00002 -0.00011 1.93497 A38 1.95378 0.00000 0.00011 0.00001 0.00012 1.95390 D1 -0.00707 0.00000 0.00001 0.00006 0.00007 -0.00700 D2 1.95825 0.00000 -0.00008 -0.00001 -0.00009 1.95816 D3 -2.08207 0.00000 -0.00014 0.00006 -0.00007 -2.08214 D4 3.12363 0.00000 0.00040 0.00004 0.00044 3.12406 D5 -1.19423 0.00000 0.00031 -0.00004 0.00027 -1.19396 D6 1.04863 0.00000 0.00025 0.00004 0.00029 1.04892 D7 0.00731 0.00000 -0.00001 -0.00007 -0.00008 0.00724 D8 -3.14102 0.00000 -0.00038 -0.00010 -0.00048 -3.14150 D9 -3.12159 0.00000 -0.00046 -0.00004 -0.00050 -3.12208 D10 0.01327 0.00000 -0.00084 -0.00007 -0.00091 0.01237 D11 0.00621 0.00000 -0.00001 -0.00006 -0.00006 0.00614 D12 2.01229 0.00000 0.00001 0.00004 0.00005 2.01234 D13 -2.01035 0.00000 0.00014 0.00016 0.00031 -2.01004 D14 -1.98549 0.00000 0.00010 0.00002 0.00012 -1.98537 D15 0.02059 0.00000 0.00011 0.00012 0.00023 0.02083 D16 2.28114 0.00000 0.00025 0.00024 0.00049 2.28163 D17 2.08774 0.00000 -0.00007 0.00021 0.00014 2.08787 D18 -2.18937 0.00000 -0.00006 0.00031 0.00025 -2.18912 D19 0.07118 0.00000 0.00008 0.00043 0.00051 0.07169 D20 2.75627 0.00000 -0.00253 0.00403 0.00150 2.75777 D21 -0.44322 0.00000 -0.00258 0.00386 0.00129 -0.44193 D22 1.00801 0.00000 -0.00256 0.00389 0.00133 1.00934 D23 -2.19148 0.00000 -0.00261 0.00373 0.00112 -2.19036 D24 -1.23753 0.00000 -0.00265 0.00408 0.00143 -1.23610 D25 1.84617 0.00000 -0.00270 0.00392 0.00122 1.84739 D26 -0.00707 0.00000 0.00001 0.00006 0.00007 -0.00699 D27 3.14037 0.00000 0.00033 0.00009 0.00043 3.14080 D28 -1.97733 0.00000 0.00006 -0.00002 0.00004 -1.97729 D29 1.17011 0.00000 0.00038 0.00001 0.00039 1.17050 D30 2.04804 0.00000 0.00021 -0.00006 0.00016 2.04820 D31 -1.08770 0.00000 0.00054 -0.00003 0.00051 -1.08720 D32 1.09051 0.00000 -0.00047 -0.00311 -0.00359 1.08692 D33 -2.08621 0.00000 -0.00074 -0.00316 -0.00390 -2.09011 D34 -0.61924 0.00000 -0.00050 -0.00295 -0.00345 -0.62269 D35 2.48722 0.00000 -0.00076 -0.00300 -0.00376 2.48346 D36 -2.91380 0.00000 -0.00037 -0.00300 -0.00336 -2.91716 D37 0.19266 0.00000 -0.00063 -0.00304 -0.00368 0.18899 D38 3.13251 0.00000 -0.00008 -0.00024 -0.00032 3.13219 D39 -0.06309 0.00000 -0.00012 -0.00041 -0.00053 -0.06362 D40 3.09327 -0.00001 -0.00041 -0.00032 -0.00074 3.09254 D41 -0.08011 -0.00001 -0.00066 -0.00036 -0.00102 -0.08113 D42 0.85240 0.00000 -0.00310 -0.00120 -0.00430 0.84810 D43 2.94184 0.00000 -0.00312 -0.00115 -0.00427 2.93757 D44 -1.27041 -0.00001 -0.00308 -0.00123 -0.00432 -1.27473 D45 3.03927 -0.00001 -0.00158 -0.00295 -0.00453 3.03473 D46 -1.17159 -0.00002 -0.00157 -0.00303 -0.00460 -1.17619 D47 0.95283 -0.00002 -0.00166 -0.00311 -0.00477 0.94806 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013418 0.001800 NO RMS Displacement 0.003250 0.001200 NO Predicted change in Energy=-1.583429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945427 -2.044688 -0.137034 2 6 0 -0.677051 -0.817122 -1.006032 3 6 0 0.834665 -1.002803 -0.584622 4 6 0 0.339440 -2.208551 0.213838 5 1 0 -1.879402 -2.516851 0.060610 6 1 0 -0.839085 -0.989013 -2.093390 7 1 0 1.491168 -1.253582 -1.445919 8 1 0 0.904351 -2.880062 0.815692 9 6 0 -1.350658 0.474418 -0.628670 10 6 0 1.453374 0.092011 0.246202 11 8 0 1.166280 0.490325 1.347154 12 8 0 -1.021346 1.598683 -0.921112 13 8 0 2.516501 0.597047 -0.468021 14 8 0 -2.498250 0.202211 0.075252 15 6 0 -3.267627 1.350770 0.528664 16 1 0 -4.164307 0.883698 0.948653 17 1 0 -2.690590 1.887136 1.289560 18 1 0 -3.499128 2.005125 -0.317513 19 6 0 3.228994 1.717936 0.122955 20 1 0 3.469388 1.505842 1.169847 21 1 0 4.125780 1.788513 -0.500667 22 1 0 2.601387 2.611678 0.040165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527777 0.000000 3 C 2.110590 1.580300 0.000000 4 C 1.341956 2.111258 1.528599 0.000000 5 H 1.065041 2.339328 3.174087 2.245393 0.000000 6 H 2.225553 1.112722 2.253444 2.863476 2.838356 7 H 2.876808 2.255032 1.111629 2.234555 3.902080 8 H 2.242145 3.174151 2.343041 1.064086 2.907121 9 C 2.598425 1.504734 2.638136 3.280941 3.114863 10 C 3.235212 2.633120 1.507211 2.556263 4.236508 11 O 3.617791 3.262632 2.463972 3.041710 4.469282 12 O 3.727559 2.441693 3.213368 4.199391 4.317136 13 O 4.367295 3.533851 2.324153 3.616062 5.412927 14 O 2.739504 2.350528 3.604971 3.726053 2.788635 15 C 4.167122 3.710274 4.858756 5.077285 4.135788 16 H 4.485014 4.344484 5.558736 5.512322 4.192034 17 H 4.532109 4.078859 4.928664 5.207006 4.643646 18 H 4.791132 4.050093 5.282115 5.724684 4.818169 19 C 5.625898 4.791483 3.692681 4.875970 6.635738 20 H 5.814189 5.227194 4.038963 4.950479 6.783953 21 H 6.367323 5.487432 4.316240 5.551884 7.410359 22 H 5.856025 4.857916 4.071380 5.327398 6.810264 6 7 8 9 10 6 H 0.000000 7 H 2.432960 0.000000 8 H 3.883091 2.846872 0.000000 9 C 2.132779 3.424888 4.292293 0.000000 10 C 3.449300 2.162249 3.075543 2.962133 0.000000 11 O 4.248209 3.308780 3.422071 3.199861 1.205477 12 O 2.846688 3.837130 5.175322 1.207453 3.123607 13 O 4.051835 2.330755 4.041935 3.872437 1.376741 14 O 2.979070 4.510960 4.650414 1.373525 3.956855 15 C 4.271718 5.773020 5.948759 2.404618 4.894089 16 H 4.880387 6.502795 6.314654 3.251473 5.716515 17 H 4.810890 5.902039 5.989518 2.733276 4.635030 18 H 4.381145 6.065932 6.673817 2.656277 5.339012 19 C 5.365541 3.783031 5.198600 4.804632 2.410736 20 H 5.952811 4.286024 5.093230 5.247031 2.629895 21 H 5.907733 4.133888 5.822887 5.633348 3.252336 22 H 5.417922 4.287338 5.800051 4.542453 2.776528 11 12 13 14 15 11 O 0.000000 12 O 3.340538 0.000000 13 O 2.264807 3.704717 0.000000 14 O 3.889669 2.263652 5.059523 0.000000 15 C 4.590188 2.684975 5.917569 1.454892 0.000000 16 H 5.359916 3.726316 6.835373 2.000749 1.094798 17 H 4.102419 2.785076 5.645106 2.085788 1.095273 18 H 5.179939 2.582427 6.180059 2.099171 1.094435 19 C 2.694529 4.378320 1.453716 5.924612 6.519624 20 H 2.523295 4.954535 2.101550 6.205666 6.769234 21 H 3.722684 5.167758 2.002608 6.835629 7.477541 22 H 2.875394 3.882577 2.079470 5.640307 6.022777 16 17 18 19 20 16 H 0.000000 17 H 1.815199 0.000000 18 H 1.817481 1.802870 0.000000 19 C 7.485896 6.035816 6.748639 0.000000 20 H 7.662198 6.172928 7.142950 1.094877 0.000000 21 H 8.464323 7.048230 7.630183 1.094582 1.816967 22 H 7.041724 5.485523 6.141020 1.095227 1.803463 21 22 21 H 0.000000 22 H 1.814904 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071420 2.103295 -0.122513 2 6 0 -0.742507 0.963733 0.840460 3 6 0 0.762882 1.219640 0.433438 4 6 0 0.207504 2.327351 -0.461629 5 1 0 -2.029769 2.495538 -0.371555 6 1 0 -0.940317 1.203614 1.908860 7 1 0 1.381563 1.576697 1.285180 8 1 0 0.740448 2.989497 -1.101795 9 6 0 -1.320598 -0.394543 0.548704 10 6 0 1.471317 0.111095 -0.302044 11 8 0 1.236352 -0.385403 -1.375102 12 8 0 -0.924554 -1.469510 0.930194 13 8 0 2.548879 -0.267232 0.466815 14 8 0 -2.467285 -0.252832 -0.193993 15 6 0 -3.148614 -1.480886 -0.573972 16 1 0 -4.064347 -1.107505 -1.043654 17 1 0 -2.520208 -2.031449 -1.282216 18 1 0 -3.355674 -2.085520 0.314472 19 6 0 3.347115 -1.377789 -0.025904 20 1 0 3.596822 -1.227339 -1.081255 21 1 0 4.232132 -1.341703 0.617177 22 1 0 2.778146 -2.303379 0.112222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4182539 0.6925136 0.5472654 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 427.1334737797 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000356 -0.000048 0.000096 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) = -0.207123213203 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018548 0.000009761 -0.000031977 2 6 0.000015709 -0.000023427 -0.000002362 3 6 -0.000021335 -0.000000421 0.000024642 4 6 0.000014881 0.000005832 0.000014346 5 1 0.000003829 -0.000000076 0.000020522 6 1 -0.000004328 0.000009817 -0.000000705 7 1 0.000011789 -0.000007235 -0.000010677 8 1 -0.000005162 -0.000011797 -0.000012395 9 6 -0.000001848 0.000020723 -0.000019672 10 6 -0.000007362 -0.000015904 -0.000008592 11 8 0.000000956 0.000014329 0.000010322 12 8 -0.000004717 -0.000014494 0.000003201 13 8 -0.000021030 0.000040243 0.000024939 14 8 0.000018720 -0.000003635 0.000030920 15 6 -0.000003985 0.000018748 -0.000011359 16 1 -0.000002059 -0.000000578 -0.000008113 17 1 -0.000000097 -0.000020854 -0.000000190 18 1 0.000003248 -0.000001263 0.000001919 19 6 0.000002842 -0.000014519 0.000019792 20 1 -0.000007913 -0.000010209 -0.000019907 21 1 0.000028167 0.000017767 -0.000011524 22 1 -0.000001757 -0.000012807 -0.000013131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040243 RMS 0.000014820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034397 RMS 0.000009757 Search for a local minimum. Step number 35 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 DE= -1.81D-07 DEPred=-1.58D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.47D-02 DXMaxT set to 2.17D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00032 0.00039 0.00111 0.00360 0.00783 Eigenvalues --- 0.01143 0.01479 0.01550 0.01872 0.03315 Eigenvalues --- 0.03607 0.03737 0.04276 0.04368 0.06120 Eigenvalues --- 0.06767 0.07554 0.08782 0.10261 0.10366 Eigenvalues --- 0.10889 0.10992 0.11418 0.15139 0.15597 Eigenvalues --- 0.15617 0.15905 0.15990 0.16062 0.16437 Eigenvalues --- 0.16804 0.19444 0.20368 0.21528 0.22286 Eigenvalues --- 0.25582 0.25798 0.26497 0.26692 0.27156 Eigenvalues --- 0.30175 0.30902 0.32234 0.33140 0.34042 Eigenvalues --- 0.34059 0.34251 0.34458 0.34566 0.36674 Eigenvalues --- 0.37062 0.38089 0.38219 0.39615 0.41432 Eigenvalues --- 0.45347 0.48883 0.51968 0.86487 0.99192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.24780781D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87525 0.79721 -0.62838 -0.04876 0.00468 Iteration 1 RMS(Cart)= 0.00205368 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88708 -0.00001 0.00004 -0.00002 0.00002 2.88710 R2 2.53593 0.00001 0.00000 0.00000 0.00000 2.53593 R3 2.01263 0.00000 0.00000 0.00000 0.00001 2.01264 R4 2.98633 -0.00001 0.00002 -0.00003 -0.00001 2.98632 R5 2.10274 0.00000 0.00000 -0.00002 -0.00001 2.10273 R6 2.84353 -0.00001 0.00002 0.00000 0.00002 2.84355 R7 2.88863 0.00000 0.00002 -0.00001 0.00002 2.88865 R8 2.10068 0.00002 -0.00002 0.00003 0.00000 2.10068 R9 2.84822 0.00001 -0.00001 0.00003 0.00002 2.84824 R10 2.01083 0.00000 0.00001 0.00000 0.00001 2.01084 R11 2.28175 -0.00002 -0.00001 0.00001 0.00000 2.28175 R12 2.59559 0.00000 0.00002 -0.00005 -0.00003 2.59556 R13 2.27802 0.00001 -0.00001 0.00000 -0.00001 2.27801 R14 2.60166 0.00001 0.00000 -0.00001 -0.00001 2.60165 R15 2.74713 -0.00001 0.00005 -0.00002 0.00002 2.74715 R16 2.74935 -0.00001 0.00001 0.00001 0.00002 2.74937 R17 2.06887 0.00000 0.00000 -0.00002 -0.00002 2.06885 R18 2.06977 -0.00001 0.00001 -0.00002 -0.00001 2.06976 R19 2.06818 0.00000 0.00002 0.00001 0.00003 2.06821 R20 2.06902 -0.00002 0.00005 -0.00003 0.00002 2.06904 R21 2.06846 0.00003 -0.00006 0.00004 -0.00002 2.06844 R22 2.06968 -0.00001 0.00002 -0.00002 0.00000 2.06967 A1 1.64952 0.00000 0.00000 0.00000 0.00000 1.64952 A2 2.23422 0.00002 -0.00005 0.00004 -0.00002 2.23420 A3 2.39938 -0.00001 0.00005 -0.00003 0.00002 2.39941 A4 1.49267 0.00001 -0.00001 0.00001 0.00000 1.49267 A5 1.98901 0.00000 -0.00002 0.00007 0.00004 1.98906 A6 2.05825 0.00000 -0.00007 -0.00008 -0.00015 2.05810 A7 1.96247 0.00001 -0.00003 0.00003 0.00000 1.96247 A8 2.05128 -0.00001 0.00006 0.00002 0.00008 2.05136 A9 1.88859 0.00000 0.00005 -0.00003 0.00002 1.88861 A10 1.49278 0.00000 0.00001 0.00000 0.00001 1.49278 A11 1.96583 0.00000 -0.00003 -0.00001 -0.00004 1.96579 A12 2.04242 -0.00001 0.00011 0.00002 0.00013 2.04255 A13 2.00215 0.00000 0.00000 -0.00005 -0.00005 2.00210 A14 2.00206 0.00001 -0.00006 0.00007 0.00000 2.00207 A15 1.92681 0.00000 -0.00002 -0.00002 -0.00003 1.92677 A16 1.64817 0.00000 0.00000 0.00000 0.00000 1.64817 A17 2.39388 -0.00001 0.00004 0.00000 0.00004 2.39392 A18 2.24111 0.00001 -0.00004 0.00000 -0.00004 2.24107 A19 2.23490 0.00000 0.00007 -0.00003 0.00004 2.23494 A20 1.90969 -0.00001 -0.00005 -0.00001 -0.00006 1.90964 A21 2.13711 0.00000 -0.00002 0.00004 0.00001 2.13712 A22 2.27272 0.00001 -0.00006 -0.00001 -0.00006 2.27265 A23 1.87285 -0.00001 0.00001 -0.00002 -0.00001 1.87285 A24 2.13707 -0.00001 0.00004 0.00002 0.00006 2.13714 A25 2.03804 0.00003 0.00002 -0.00001 0.00001 2.03804 A26 2.03208 -0.00001 0.00003 0.00000 0.00003 2.03211 A27 1.78839 0.00000 0.00002 0.00001 0.00003 1.78842 A28 1.90128 -0.00002 -0.00002 -0.00025 -0.00027 1.90101 A29 1.92081 0.00000 0.00005 0.00013 0.00018 1.92098 A30 1.95403 0.00000 0.00000 0.00003 0.00004 1.95407 A31 1.95890 0.00000 0.00000 0.00003 0.00002 1.95892 A32 1.93453 0.00001 -0.00005 0.00004 -0.00001 1.93453 A33 1.92512 -0.00002 0.00014 -0.00004 0.00010 1.92522 A34 1.79226 0.00003 0.00003 -0.00001 0.00002 1.79228 A35 1.89401 -0.00002 -0.00009 -0.00007 -0.00016 1.89385 A36 1.95775 0.00000 -0.00006 0.00006 0.00000 1.95775 A37 1.93497 0.00002 -0.00005 0.00005 0.00000 1.93497 A38 1.95390 -0.00001 0.00004 0.00000 0.00003 1.95394 D1 -0.00700 -0.00001 0.00000 0.00003 0.00003 -0.00697 D2 1.95816 0.00000 -0.00004 0.00007 0.00003 1.95819 D3 -2.08214 0.00000 -0.00005 0.00001 -0.00004 -2.08218 D4 3.12406 -0.00001 0.00021 0.00002 0.00023 3.12429 D5 -1.19396 0.00000 0.00017 0.00006 0.00023 -1.19373 D6 1.04892 0.00000 0.00016 0.00000 0.00016 1.04908 D7 0.00724 0.00001 0.00000 -0.00003 -0.00003 0.00721 D8 -3.14150 0.00000 -0.00020 -0.00001 -0.00021 3.14147 D9 -3.12208 0.00001 -0.00025 -0.00002 -0.00026 -3.12235 D10 0.01237 0.00001 -0.00045 0.00000 -0.00045 0.01192 D11 0.00614 0.00000 0.00000 -0.00003 -0.00003 0.00612 D12 2.01234 0.00000 0.00000 -0.00008 -0.00008 2.01226 D13 -2.01004 0.00000 0.00005 -0.00011 -0.00005 -2.01009 D14 -1.98537 0.00000 0.00003 -0.00011 -0.00007 -1.98544 D15 0.02083 0.00000 0.00003 -0.00016 -0.00013 0.02069 D16 2.28163 -0.00001 0.00009 -0.00019 -0.00010 2.28153 D17 2.08787 0.00001 -0.00007 -0.00011 -0.00018 2.08770 D18 -2.18912 0.00000 -0.00007 -0.00017 -0.00024 -2.18935 D19 0.07169 0.00000 -0.00002 -0.00019 -0.00020 0.07148 D20 2.75777 0.00000 -0.00164 -0.00011 -0.00175 2.75601 D21 -0.44193 0.00000 -0.00167 -0.00020 -0.00187 -0.44380 D22 1.00934 0.00000 -0.00162 -0.00009 -0.00172 1.00763 D23 -2.19036 0.00000 -0.00165 -0.00018 -0.00183 -2.19219 D24 -1.23610 0.00000 -0.00168 -0.00012 -0.00180 -1.23790 D25 1.84739 0.00000 -0.00171 -0.00021 -0.00192 1.84547 D26 -0.00699 -0.00001 0.00000 0.00003 0.00003 -0.00697 D27 3.14080 0.00000 0.00017 0.00001 0.00019 3.14098 D28 -1.97729 0.00000 0.00003 0.00005 0.00008 -1.97721 D29 1.17050 0.00000 0.00020 0.00004 0.00024 1.17074 D30 2.04820 -0.00001 0.00011 0.00006 0.00018 2.04838 D31 -1.08720 -0.00001 0.00029 0.00005 0.00034 -1.08686 D32 1.08692 0.00000 -0.00007 0.00001 -0.00007 1.08686 D33 -2.09011 0.00001 -0.00021 -0.00008 -0.00029 -2.09040 D34 -0.62269 0.00000 -0.00010 -0.00004 -0.00015 -0.62284 D35 2.48346 0.00000 -0.00024 -0.00013 -0.00036 2.48309 D36 -2.91716 0.00000 -0.00003 -0.00001 -0.00004 -2.91720 D37 0.18899 0.00000 -0.00016 -0.00010 -0.00026 0.18873 D38 3.13219 0.00000 0.00000 -0.00004 -0.00004 3.13215 D39 -0.06362 0.00000 -0.00002 -0.00013 -0.00015 -0.06377 D40 3.09254 0.00001 -0.00006 0.00015 0.00009 3.09263 D41 -0.08113 0.00001 -0.00018 0.00007 -0.00011 -0.08124 D42 0.84810 -0.00001 -0.00188 0.00037 -0.00150 0.84660 D43 2.93757 0.00000 -0.00186 0.00042 -0.00145 2.93613 D44 -1.27473 0.00000 -0.00184 0.00037 -0.00147 -1.27620 D45 3.03473 -0.00001 -0.00048 -0.00299 -0.00348 3.03126 D46 -1.17619 -0.00002 -0.00047 -0.00306 -0.00353 -1.17972 D47 0.94806 -0.00001 -0.00051 -0.00309 -0.00360 0.94446 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009950 0.001800 NO RMS Displacement 0.002054 0.001200 NO Predicted change in Energy=-9.064691D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945187 -2.044422 -0.136333 2 6 0 -0.677195 -0.816810 -1.005406 3 6 0 0.834688 -1.002453 -0.584604 4 6 0 0.339820 -2.208228 0.214053 5 1 0 -1.879054 -2.516726 0.061505 6 1 0 -0.839643 -0.988626 -2.092708 7 1 0 1.490806 -1.253267 -1.446187 8 1 0 0.905005 -2.879618 0.815794 9 6 0 -1.350866 0.474583 -0.627613 10 6 0 1.453886 0.092298 0.245957 11 8 0 1.167247 0.490607 1.347023 12 8 0 -1.020942 1.599037 -0.918628 13 8 0 2.516949 0.596991 -0.468596 14 8 0 -2.499383 0.201980 0.074621 15 6 0 -3.269019 1.350273 0.528299 16 1 0 -4.167986 0.883239 0.943388 17 1 0 -2.694097 1.883434 1.293032 18 1 0 -3.496273 2.007569 -0.316766 19 6 0 3.229964 1.717698 0.122124 20 1 0 3.469313 1.506292 1.169406 21 1 0 4.127316 1.787026 -0.500804 22 1 0 2.603105 2.611844 0.038055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527788 0.000000 3 C 2.110593 1.580294 0.000000 4 C 1.341955 2.111265 1.528607 0.000000 5 H 1.065044 2.339332 3.174094 2.245405 0.000000 6 H 2.225589 1.112715 2.253431 2.863512 2.838326 7 H 2.876752 2.254996 1.111631 2.234528 3.901976 8 H 2.242166 3.174161 2.343034 1.064092 2.907168 9 C 2.598329 1.504744 2.638206 3.280898 3.114770 10 C 3.235315 2.633228 1.507221 2.556283 4.236687 11 O 3.617885 3.262703 2.463941 3.041705 4.469515 12 O 3.727267 2.441723 3.212894 4.198798 4.317004 13 O 4.367361 3.534056 2.324151 3.615958 5.413047 14 O 2.739772 2.350481 3.605727 3.726877 2.788610 15 C 4.167239 3.710263 4.859454 5.077933 4.135648 16 H 4.485914 4.344374 5.560337 5.514473 4.192456 17 H 4.530984 4.079464 4.930131 5.206779 4.641375 18 H 4.791579 4.049512 5.281022 5.724537 4.819516 19 C 5.626031 4.791758 3.692700 4.875887 6.635969 20 H 5.813805 5.226867 4.038762 4.950160 6.783594 21 H 6.367347 5.487979 4.316203 5.551414 7.410462 22 H 5.856757 4.858482 4.071627 5.327901 6.811206 6 7 8 9 10 6 H 0.000000 7 H 2.432902 0.000000 8 H 3.883172 2.846882 0.000000 9 C 2.132799 3.425000 4.292207 0.000000 10 C 3.449351 2.162234 3.075430 2.962415 0.000000 11 O 4.248233 3.308748 3.421900 3.200053 1.205471 12 O 2.847338 3.837034 5.174538 1.207451 3.122706 13 O 4.051990 2.330688 4.041637 3.873017 1.376736 14 O 2.978186 4.511342 4.651392 1.373512 3.958500 15 C 4.271065 5.773470 5.949547 2.404637 4.895718 16 H 4.878486 6.503587 6.317485 3.251340 5.719916 17 H 4.811545 5.903865 5.988987 2.734595 4.637920 18 H 4.380507 6.064619 6.673721 2.655079 5.337509 19 C 5.365759 3.782976 5.198262 4.805356 2.410749 20 H 5.952571 4.286139 5.092831 5.246697 2.629465 21 H 5.908391 4.133802 5.821880 5.634631 3.252227 22 H 5.418122 4.287105 5.800395 4.543665 2.777056 11 12 13 14 15 11 O 0.000000 12 O 3.339156 0.000000 13 O 2.264836 3.704496 0.000000 14 O 3.891849 2.263647 5.061096 0.000000 15 C 4.592362 2.685020 5.919346 1.454902 0.000000 16 H 5.364867 3.726038 6.838420 2.000777 1.094788 17 H 4.105224 2.787790 5.649183 2.085600 1.095268 18 H 5.178590 2.580000 6.178319 2.099315 1.094449 19 C 2.694611 4.378064 1.453728 5.926640 6.522021 20 H 2.522434 4.952865 2.101637 6.206860 6.770560 21 H 3.722523 5.168605 2.002624 6.837881 7.480347 22 H 2.876584 3.882620 2.079363 5.643063 6.026089 16 17 18 19 20 16 H 0.000000 17 H 1.815210 0.000000 18 H 1.817499 1.802872 0.000000 19 C 7.490024 6.040943 6.746771 0.000000 20 H 7.666004 6.176176 7.139985 1.094888 0.000000 21 H 8.468445 7.053994 7.628999 1.094572 1.816970 22 H 7.046658 5.492350 6.139500 1.095224 1.803474 21 22 21 H 0.000000 22 H 1.814914 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071123 2.103158 -0.122653 2 6 0 -0.742494 0.963419 0.840225 3 6 0 0.762995 1.219291 0.433578 4 6 0 0.207886 2.327158 -0.461479 5 1 0 -2.029389 2.495618 -0.371692 6 1 0 -0.940510 1.203103 1.908624 7 1 0 1.381453 1.576258 1.285521 8 1 0 0.741040 2.989239 -1.101547 9 6 0 -1.320782 -0.394684 0.547998 10 6 0 1.471712 0.110889 -0.301868 11 8 0 1.236987 -0.385466 -1.375039 12 8 0 -0.924081 -1.469963 0.927918 13 8 0 2.549290 -0.267216 0.467068 14 8 0 -2.468576 -0.252377 -0.192848 15 6 0 -3.150317 -1.480125 -0.573116 16 1 0 -4.068499 -1.106476 -1.037755 17 1 0 -2.524303 -2.027893 -1.285625 18 1 0 -3.352804 -2.087554 0.314492 19 6 0 3.347876 -1.377541 -0.025645 20 1 0 3.596421 -1.227788 -1.081381 21 1 0 4.233505 -1.340339 0.616511 22 1 0 2.779620 -2.303367 0.113811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4189343 0.6922294 0.5470652 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 427.1224248860 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000035 0.000035 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) = -0.207123322560 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013559 0.000000174 -0.000046810 2 6 0.000011150 -0.000023127 0.000011838 3 6 -0.000020565 0.000001305 0.000022601 4 6 0.000015462 0.000016715 0.000022843 5 1 0.000004730 0.000004385 0.000025559 6 1 -0.000006228 0.000009124 -0.000000790 7 1 0.000012816 -0.000007107 -0.000012432 8 1 -0.000008534 -0.000014595 -0.000018058 9 6 0.000024812 0.000023747 -0.000033694 10 6 -0.000017119 -0.000034036 -0.000011033 11 8 0.000003990 0.000020833 0.000016065 12 8 -0.000008562 -0.000013230 -0.000000173 13 8 -0.000018472 0.000045162 0.000031475 14 8 0.000005086 -0.000005375 0.000039578 15 6 0.000004031 0.000014556 -0.000012805 16 1 -0.000004895 0.000000742 -0.000007283 17 1 -0.000001748 -0.000018985 0.000000477 18 1 0.000000626 -0.000001167 0.000002683 19 6 -0.000005746 -0.000018431 0.000017422 20 1 -0.000009191 -0.000011469 -0.000023815 21 1 0.000031379 0.000019637 -0.000012308 22 1 0.000000537 -0.000008856 -0.000011339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046810 RMS 0.000017760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034696 RMS 0.000010832 Search for a local minimum. Step number 36 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 DE= -1.09D-07 DEPred=-9.06D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.08D-03 DXMaxT set to 2.17D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00033 0.00037 0.00073 0.00309 0.00907 Eigenvalues --- 0.01143 0.01483 0.01568 0.01819 0.03341 Eigenvalues --- 0.03622 0.03744 0.04221 0.04456 0.06134 Eigenvalues --- 0.06769 0.07542 0.08897 0.10266 0.10372 Eigenvalues --- 0.10898 0.10977 0.11611 0.15167 0.15544 Eigenvalues --- 0.15728 0.15790 0.15992 0.16066 0.16549 Eigenvalues --- 0.16776 0.19459 0.20656 0.21684 0.22412 Eigenvalues --- 0.25617 0.25733 0.26607 0.27026 0.27474 Eigenvalues --- 0.30196 0.30923 0.32303 0.33111 0.34042 Eigenvalues --- 0.34077 0.34244 0.34453 0.34572 0.36773 Eigenvalues --- 0.37317 0.38091 0.38318 0.40144 0.41635 Eigenvalues --- 0.45476 0.48942 0.52062 0.86477 0.99056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.71099089D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.74787 -1.28293 -1.10200 0.58748 0.04960 Iteration 1 RMS(Cart)= 0.00445386 RMS(Int)= 0.00002428 Iteration 2 RMS(Cart)= 0.00002496 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 2.88710 -0.00001 0.00000 0.00002 0.00002 2.88712 R2 2.53593 0.00001 -0.00002 0.00002 0.00000 2.53593 R3 2.01264 0.00000 0.00001 0.00000 0.00002 2.01266 R4 2.98632 -0.00002 -0.00005 -0.00002 -0.00007 2.98625 R5 2.10273 0.00000 -0.00002 0.00002 0.00000 2.10273 R6 2.84355 -0.00001 0.00001 0.00004 0.00005 2.84360 R7 2.88865 0.00000 0.00002 0.00001 0.00002 2.88867 R8 2.10068 0.00002 0.00000 0.00001 0.00001 2.10068 R9 2.84824 0.00001 0.00006 -0.00003 0.00003 2.84826 R10 2.01084 -0.00001 0.00001 0.00000 0.00001 2.01085 R11 2.28175 -0.00001 0.00002 -0.00002 0.00001 2.28176 R12 2.59556 0.00001 -0.00010 0.00000 -0.00010 2.59546 R13 2.27801 0.00002 -0.00001 0.00001 0.00000 2.27801 R14 2.60165 0.00001 -0.00002 0.00002 0.00000 2.60165 R15 2.74715 -0.00002 0.00001 0.00005 0.00005 2.74720 R16 2.74937 -0.00001 0.00005 0.00006 0.00011 2.74948 R17 2.06885 0.00000 -0.00004 -0.00001 -0.00005 2.06880 R18 2.06976 -0.00001 -0.00002 -0.00001 -0.00003 2.06973 R19 2.06821 0.00000 0.00005 0.00003 0.00008 2.06829 R20 2.06904 -0.00002 0.00002 -0.00001 0.00001 2.06905 R21 2.06844 0.00003 -0.00002 0.00001 -0.00001 2.06843 R22 2.06967 -0.00001 -0.00003 0.00002 -0.00001 2.06967 A1 1.64952 0.00000 -0.00001 0.00000 -0.00001 1.64951 A2 2.23420 0.00002 -0.00001 0.00005 0.00003 2.23423 A3 2.39941 -0.00001 0.00002 -0.00005 -0.00002 2.39938 A4 1.49267 0.00000 0.00001 0.00000 0.00001 1.49268 A5 1.98906 0.00000 0.00005 -0.00001 0.00004 1.98909 A6 2.05810 0.00001 -0.00015 0.00006 -0.00009 2.05801 A7 1.96247 0.00001 -0.00002 -0.00001 -0.00003 1.96244 A8 2.05136 -0.00001 0.00013 0.00000 0.00013 2.05149 A9 1.88861 0.00000 -0.00001 -0.00003 -0.00004 1.88857 A10 1.49278 0.00000 0.00000 0.00002 0.00002 1.49280 A11 1.96579 0.00000 -0.00004 0.00003 -0.00001 1.96578 A12 2.04255 -0.00001 0.00016 -0.00001 0.00016 2.04270 A13 2.00210 -0.00001 -0.00005 0.00001 -0.00004 2.00206 A14 2.00207 0.00001 -0.00004 -0.00002 -0.00007 2.00200 A15 1.92677 0.00000 -0.00002 -0.00002 -0.00004 1.92673 A16 1.64817 -0.00001 -0.00001 -0.00001 -0.00002 1.64815 A17 2.39392 -0.00001 0.00007 0.00000 0.00008 2.39399 A18 2.24107 0.00001 -0.00007 0.00001 -0.00006 2.24102 A19 2.23494 0.00001 -0.00009 -0.00005 -0.00014 2.23480 A20 1.90964 -0.00001 0.00000 0.00004 0.00004 1.90968 A21 2.13712 0.00000 0.00007 0.00001 0.00008 2.13720 A22 2.27265 0.00002 -0.00008 0.00004 -0.00004 2.27262 A23 1.87285 0.00000 -0.00002 -0.00004 -0.00006 1.87279 A24 2.13714 -0.00002 0.00009 0.00000 0.00009 2.13722 A25 2.03804 0.00003 -0.00008 0.00009 0.00000 2.03805 A26 2.03211 -0.00001 0.00004 0.00008 0.00012 2.03223 A27 1.78842 0.00000 0.00005 0.00008 0.00013 1.78855 A28 1.90101 -0.00002 -0.00056 -0.00032 -0.00088 1.90013 A29 1.92098 0.00001 0.00036 0.00026 0.00062 1.92160 A30 1.95407 0.00000 0.00008 0.00000 0.00008 1.95415 A31 1.95892 0.00000 0.00007 -0.00003 0.00004 1.95897 A32 1.93453 0.00001 0.00000 0.00001 0.00001 1.93453 A33 1.92522 -0.00003 0.00017 0.00002 0.00020 1.92542 A34 1.79228 0.00003 -0.00011 0.00002 -0.00008 1.79219 A35 1.89385 -0.00002 -0.00023 0.00005 -0.00018 1.89367 A36 1.95775 0.00000 0.00006 -0.00005 0.00002 1.95777 A37 1.93497 0.00001 0.00002 0.00002 0.00005 1.93502 A38 1.95394 -0.00001 0.00006 -0.00007 -0.00001 1.95393 D1 -0.00697 0.00000 0.00008 -0.00007 0.00001 -0.00696 D2 1.95819 0.00001 0.00006 -0.00008 -0.00002 1.95818 D3 -2.08218 0.00001 -0.00005 -0.00008 -0.00012 -2.08230 D4 3.12429 -0.00001 0.00034 -0.00012 0.00022 3.12451 D5 -1.19373 0.00000 0.00032 -0.00013 0.00019 -1.19353 D6 1.04908 0.00000 0.00021 -0.00013 0.00009 1.04917 D7 0.00721 0.00000 -0.00008 0.00007 -0.00001 0.00720 D8 3.14147 0.00000 -0.00034 0.00012 -0.00022 3.14126 D9 -3.12235 0.00001 -0.00038 0.00013 -0.00026 -3.12260 D10 0.01192 0.00001 -0.00064 0.00018 -0.00046 0.01146 D11 0.00612 0.00000 -0.00007 0.00006 -0.00001 0.00611 D12 2.01226 0.00000 -0.00013 0.00008 -0.00005 2.01221 D13 -2.01009 0.00000 -0.00004 0.00008 0.00003 -2.01006 D14 -1.98544 0.00000 -0.00012 0.00007 -0.00005 -1.98549 D15 0.02069 0.00000 -0.00018 0.00010 -0.00009 0.02061 D16 2.28153 -0.00001 -0.00010 0.00009 -0.00001 2.28152 D17 2.08770 0.00001 -0.00020 0.00012 -0.00008 2.08762 D18 -2.18935 0.00001 -0.00026 0.00015 -0.00012 -2.18947 D19 0.07148 0.00000 -0.00018 0.00014 -0.00004 0.07144 D20 2.75601 0.00000 -0.00106 0.00069 -0.00037 2.75564 D21 -0.44380 0.00000 -0.00132 0.00062 -0.00070 -0.44450 D22 1.00763 0.00000 -0.00107 0.00066 -0.00041 1.00722 D23 -2.19219 0.00000 -0.00132 0.00059 -0.00073 -2.19292 D24 -1.23790 0.00000 -0.00113 0.00069 -0.00044 -1.23834 D25 1.84547 0.00000 -0.00139 0.00063 -0.00076 1.84471 D26 -0.00697 0.00000 0.00008 -0.00007 0.00001 -0.00696 D27 3.14098 0.00000 0.00030 -0.00011 0.00019 3.14117 D28 -1.97721 0.00000 0.00012 -0.00010 0.00002 -1.97719 D29 1.17074 0.00000 0.00035 -0.00015 0.00020 1.17094 D30 2.04838 -0.00001 0.00025 -0.00007 0.00018 2.04856 D31 -1.08686 -0.00001 0.00047 -0.00011 0.00036 -1.08650 D32 1.08686 0.00000 -0.00116 -0.00038 -0.00154 1.08532 D33 -2.09040 0.00001 -0.00153 -0.00023 -0.00176 -2.09216 D34 -0.62284 0.00000 -0.00123 -0.00038 -0.00161 -0.62444 D35 2.48309 0.00001 -0.00160 -0.00024 -0.00183 2.48126 D36 -2.91720 0.00000 -0.00109 -0.00036 -0.00145 -2.91866 D37 0.18873 0.00001 -0.00146 -0.00022 -0.00168 0.18705 D38 3.13215 0.00000 -0.00016 -0.00022 -0.00038 3.13177 D39 -0.06377 0.00000 -0.00040 -0.00028 -0.00069 -0.06445 D40 3.09263 0.00000 -0.00009 0.00001 -0.00008 3.09254 D41 -0.08124 0.00001 -0.00043 0.00014 -0.00029 -0.08153 D42 0.84660 -0.00001 -0.00229 -0.00039 -0.00268 0.84392 D43 2.93613 0.00000 -0.00220 -0.00042 -0.00262 2.93351 D44 -1.27620 0.00000 -0.00228 -0.00046 -0.00274 -1.27894 D45 3.03126 -0.00001 -0.00717 -0.00457 -0.01173 3.01952 D46 -1.17972 -0.00002 -0.00730 -0.00467 -0.01197 -1.19169 D47 0.94446 -0.00001 -0.00744 -0.00470 -0.01214 0.93232 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.020642 0.001800 NO RMS Displacement 0.004454 0.001200 NO Predicted change in Energy=-1.750091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944734 -2.044233 -0.135327 2 6 0 -0.677581 -0.816772 -1.004887 3 6 0 0.834537 -1.001757 -0.584773 4 6 0 0.340499 -2.207482 0.214496 5 1 0 -1.878310 -2.516938 0.062969 6 1 0 -0.840456 -0.988929 -2.092073 7 1 0 1.490309 -1.252638 -1.446604 8 1 0 0.906257 -2.878367 0.816272 9 6 0 -1.351724 0.474415 -0.627136 10 6 0 1.453949 0.093324 0.245219 11 8 0 1.166900 0.492711 1.345786 12 8 0 -1.022114 1.598915 -0.918346 13 8 0 2.517890 0.596508 -0.469091 14 8 0 -2.500269 0.201489 0.074825 15 6 0 -3.270192 1.349503 0.528915 16 1 0 -4.174659 0.883034 0.932464 17 1 0 -2.700045 1.874771 1.302608 18 1 0 -3.487208 2.013824 -0.313397 19 6 0 3.231306 1.717333 0.120993 20 1 0 3.467453 1.508152 1.169453 21 1 0 4.130448 1.783542 -0.499683 22 1 0 2.606199 2.612316 0.032930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527798 0.000000 3 C 2.110583 1.580258 0.000000 4 C 1.341958 2.111269 1.528620 0.000000 5 H 1.065052 2.339366 3.174096 2.245403 0.000000 6 H 2.225623 1.112717 2.253379 2.863527 2.838338 7 H 2.876718 2.254959 1.111635 2.234513 3.901905 8 H 2.242206 3.174167 2.343018 1.064097 2.907216 9 C 2.598289 1.504769 2.638298 3.280935 3.114760 10 C 3.235374 2.633336 1.507236 2.556252 4.236819 11 O 3.617841 3.262288 2.463932 3.042006 4.469554 12 O 3.727148 2.441667 3.212774 4.198655 4.316978 13 O 4.367457 3.534894 2.324116 3.615340 5.413244 14 O 2.739913 2.350495 3.606078 3.727280 2.788696 15 C 4.167303 3.710381 4.859786 5.078198 4.135675 16 H 4.487927 4.344218 5.562957 5.518462 4.193931 17 H 4.528505 4.081580 4.932534 5.205159 4.636708 18 H 4.792047 4.047770 5.276823 5.722713 4.822657 19 C 5.626223 4.792567 3.692704 4.875416 6.636309 20 H 5.812855 5.226312 4.038465 4.949315 6.782539 21 H 6.367267 5.489446 4.316036 5.549959 7.410525 22 H 5.858403 4.859931 4.072084 5.328867 6.813294 6 7 8 9 10 6 H 0.000000 7 H 2.432825 0.000000 8 H 3.883227 2.846879 0.000000 9 C 2.132794 3.425112 4.292208 0.000000 10 C 3.449419 2.162221 3.075226 2.962774 0.000000 11 O 4.247777 3.308819 3.422351 3.199410 1.205469 12 O 2.847380 3.837014 5.174318 1.207455 3.122751 13 O 4.052921 2.330407 4.040331 3.874764 1.376736 14 O 2.977838 4.511535 4.651846 1.373460 3.959365 15 C 4.271002 5.773749 5.949805 2.404735 4.896526 16 H 4.875344 6.504839 6.322764 3.250890 5.725135 17 H 4.814842 5.907446 5.986171 2.739138 4.641905 18 H 4.380127 6.060496 6.671748 2.651133 5.330610 19 C 5.366634 3.782745 5.197088 4.807152 2.410775 20 H 5.952398 4.286585 5.091759 5.246028 2.628716 21 H 5.910346 4.133447 5.818981 5.637754 3.251979 22 H 5.418859 4.286269 5.800950 4.546589 2.778141 11 12 13 14 15 11 O 0.000000 12 O 3.337928 0.000000 13 O 2.264890 3.706518 0.000000 14 O 3.892079 2.263654 5.062983 0.000000 15 C 4.592293 2.685261 5.921563 1.454962 0.000000 16 H 5.371726 3.725121 6.843732 2.000908 1.094763 17 H 4.106728 2.797175 5.656829 2.085002 1.095252 18 H 5.169855 2.571926 6.172052 2.099839 1.094490 19 C 2.694734 4.380163 1.453757 5.928816 6.524659 20 H 2.520865 4.952106 2.101806 6.206390 6.769883 21 H 3.722180 5.172839 2.002581 6.841006 7.484376 22 H 2.878872 3.885430 2.079256 5.647110 6.030976 16 17 18 19 20 16 H 0.000000 17 H 1.815223 0.000000 18 H 1.817538 1.802896 0.000000 19 C 7.496857 6.049952 6.739068 0.000000 20 H 7.671298 6.179819 7.128945 1.094893 0.000000 21 H 8.475658 7.064858 7.623413 1.094568 1.816981 22 H 7.055467 5.505659 6.132516 1.095221 1.803503 21 22 21 H 0.000000 22 H 1.814905 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070556 2.103100 -0.123229 2 6 0 -0.742477 0.963440 0.839946 3 6 0 0.763142 1.218734 0.433555 4 6 0 0.208593 2.326610 -0.461857 5 1 0 -2.028627 2.495964 -0.372417 6 1 0 -0.940586 1.203375 1.908273 7 1 0 1.381528 1.575717 1.285549 8 1 0 0.742146 2.988251 -1.102056 9 6 0 -1.321356 -0.394467 0.547860 10 6 0 1.471833 0.110090 -0.301582 11 8 0 1.236403 -0.387274 -1.374129 12 8 0 -0.924852 -1.469821 0.927790 13 8 0 2.550444 -0.266517 0.466643 14 8 0 -2.469447 -0.251777 -0.192355 15 6 0 -3.151616 -1.479274 -0.572896 16 1 0 -4.075655 -1.105684 -1.025763 17 1 0 -2.530924 -2.020136 -1.295243 18 1 0 -3.343077 -2.093246 0.312705 19 6 0 3.349253 -1.376866 -0.025737 20 1 0 3.594432 -1.229579 -1.082612 21 1 0 4.236724 -1.336642 0.613683 22 1 0 2.782751 -2.303117 0.117935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4196636 0.6918680 0.5468764 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 427.1085634130 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 -0.000069 0.000052 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) = -0.207123645538 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006824 -0.000015036 -0.000058553 2 6 -0.000012398 -0.000025190 0.000023682 3 6 -0.000008719 0.000004242 0.000029681 4 6 0.000015015 0.000030469 0.000030236 5 1 0.000006516 0.000012351 0.000028915 6 1 -0.000008204 0.000007190 0.000000139 7 1 0.000012688 -0.000008322 -0.000014921 8 1 -0.000014196 -0.000019106 -0.000024591 9 6 0.000065365 0.000023515 -0.000054653 10 6 -0.000031504 -0.000055795 -0.000012047 11 8 0.000011342 0.000027712 0.000010772 12 8 -0.000010872 -0.000002112 -0.000001632 13 8 -0.000026350 0.000069438 0.000055519 14 8 -0.000027380 0.000004296 0.000056353 15 6 0.000030819 -0.000008136 -0.000019823 16 1 -0.000009384 0.000002558 -0.000005909 17 1 -0.000003321 -0.000016671 0.000000818 18 1 -0.000004167 -0.000001694 0.000002481 19 6 -0.000004849 -0.000030502 -0.000006612 20 1 -0.000012330 -0.000015328 -0.000024930 21 1 0.000039957 0.000027681 -0.000007286 22 1 -0.000001203 -0.000011558 -0.000007640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069438 RMS 0.000025549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056925 RMS 0.000015158 Search for a local minimum. Step number 37 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 DE= -3.23D-07 DEPred=-1.75D-07 R= 1.85D+00 Trust test= 1.85D+00 RLast= 2.17D-02 DXMaxT set to 2.17D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00031 0.00034 0.00048 0.00285 0.00845 Eigenvalues --- 0.01143 0.01481 0.01601 0.01777 0.03351 Eigenvalues --- 0.03610 0.03758 0.04212 0.04463 0.06147 Eigenvalues --- 0.06733 0.07525 0.08909 0.10253 0.10424 Eigenvalues --- 0.10902 0.10980 0.11828 0.15084 0.15486 Eigenvalues --- 0.15661 0.15800 0.15991 0.16063 0.16606 Eigenvalues --- 0.16973 0.19474 0.20827 0.21940 0.22789 Eigenvalues --- 0.25679 0.25712 0.26514 0.27045 0.28604 Eigenvalues --- 0.30216 0.30920 0.32358 0.33088 0.34045 Eigenvalues --- 0.34080 0.34238 0.34457 0.34577 0.36379 Eigenvalues --- 0.37513 0.38096 0.38328 0.40870 0.43739 Eigenvalues --- 0.45808 0.48988 0.52110 0.86574 0.98750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.62061963D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.54462 -5.93702 1.51744 0.14387 0.73110 Iteration 1 RMS(Cart)= 0.01048223 RMS(Int)= 0.00015523 Iteration 2 RMS(Cart)= 0.00015949 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88712 -0.00001 -0.00005 -0.00002 -0.00007 2.88705 R2 2.53593 0.00000 0.00005 -0.00002 0.00003 2.53597 R3 2.01266 -0.00001 0.00003 -0.00002 0.00001 2.01267 R4 2.98625 -0.00002 -0.00019 0.00003 -0.00015 2.98610 R5 2.10273 0.00000 0.00002 0.00001 0.00002 2.10275 R6 2.84360 -0.00002 0.00013 -0.00010 0.00003 2.84363 R7 2.88867 -0.00001 -0.00001 -0.00001 -0.00002 2.88866 R8 2.10068 0.00002 0.00012 -0.00004 0.00008 2.10077 R9 2.84826 0.00000 0.00004 -0.00003 0.00001 2.84827 R10 2.01085 -0.00001 -0.00001 -0.00001 -0.00002 2.01083 R11 2.28176 0.00000 -0.00001 0.00004 0.00003 2.28179 R12 2.59546 0.00003 -0.00020 0.00005 -0.00015 2.59532 R13 2.27801 0.00002 0.00003 -0.00001 0.00002 2.27803 R14 2.60165 0.00001 0.00002 -0.00001 0.00000 2.60166 R15 2.74720 -0.00003 0.00004 -0.00007 -0.00003 2.74718 R16 2.74948 -0.00003 0.00028 -0.00015 0.00012 2.74960 R17 2.06880 0.00000 -0.00008 0.00001 -0.00008 2.06872 R18 2.06973 -0.00001 -0.00012 0.00000 -0.00012 2.06961 R19 2.06829 0.00000 0.00015 0.00005 0.00020 2.06848 R20 2.06905 -0.00002 -0.00016 0.00004 -0.00011 2.06893 R21 2.06843 0.00004 0.00018 -0.00006 0.00011 2.06855 R22 2.06967 -0.00001 -0.00002 0.00000 -0.00002 2.06964 A1 1.64951 0.00000 -0.00002 0.00000 -0.00002 1.64949 A2 2.23423 0.00001 0.00032 -0.00007 0.00024 2.23447 A3 2.39938 -0.00001 -0.00030 0.00008 -0.00023 2.39915 A4 1.49268 0.00000 0.00003 0.00001 0.00004 1.49272 A5 1.98909 0.00000 0.00018 -0.00013 0.00005 1.98914 A6 2.05801 0.00002 -0.00003 0.00005 0.00002 2.05803 A7 1.96244 0.00001 0.00006 0.00000 0.00006 1.96250 A8 2.05149 -0.00002 0.00008 -0.00006 0.00002 2.05150 A9 1.88857 0.00000 -0.00024 0.00010 -0.00014 1.88844 A10 1.49280 0.00000 0.00005 -0.00002 0.00002 1.49282 A11 1.96578 0.00000 0.00006 0.00003 0.00009 1.96587 A12 2.04270 -0.00002 0.00002 -0.00008 -0.00006 2.04264 A13 2.00206 -0.00001 -0.00012 0.00007 -0.00005 2.00200 A14 2.00200 0.00001 0.00013 -0.00007 0.00007 2.00207 A15 1.92673 0.00001 -0.00011 0.00005 -0.00005 1.92668 A16 1.64815 -0.00001 -0.00007 0.00002 -0.00004 1.64810 A17 2.39399 -0.00001 0.00003 -0.00004 -0.00001 2.39398 A18 2.24102 0.00002 0.00004 0.00002 0.00006 2.24108 A19 2.23480 0.00002 -0.00041 0.00017 -0.00025 2.23455 A20 1.90968 -0.00002 0.00018 -0.00016 0.00002 1.90970 A21 2.13720 0.00000 0.00020 0.00000 0.00019 2.13740 A22 2.27262 0.00003 0.00015 -0.00005 0.00010 2.27272 A23 1.87279 0.00001 -0.00020 0.00011 -0.00009 1.87269 A24 2.13722 -0.00003 0.00005 -0.00006 0.00000 2.13722 A25 2.03805 0.00004 0.00020 -0.00015 0.00005 2.03810 A26 2.03223 -0.00001 0.00026 0.00001 0.00027 2.03250 A27 1.78855 0.00000 0.00030 0.00011 0.00041 1.78895 A28 1.90013 -0.00001 -0.00214 -0.00028 -0.00241 1.89771 A29 1.92160 0.00001 0.00145 0.00027 0.00173 1.92333 A30 1.95415 0.00000 0.00013 0.00001 0.00014 1.95428 A31 1.95897 -0.00001 0.00002 -0.00008 -0.00006 1.95891 A32 1.93453 0.00001 0.00019 -0.00003 0.00017 1.93470 A33 1.92542 -0.00004 -0.00007 0.00000 -0.00008 1.92534 A34 1.79219 0.00006 -0.00001 -0.00001 -0.00002 1.79217 A35 1.89367 -0.00002 -0.00010 0.00005 -0.00006 1.89362 A36 1.95777 0.00000 0.00009 -0.00001 0.00008 1.95785 A37 1.93502 0.00001 0.00030 -0.00009 0.00022 1.93523 A38 1.95393 -0.00001 -0.00024 0.00007 -0.00017 1.95376 D1 -0.00696 0.00000 -0.00011 0.00008 -0.00003 -0.00700 D2 1.95818 0.00001 -0.00001 0.00007 0.00005 1.95823 D3 -2.08230 0.00002 -0.00021 0.00013 -0.00008 -2.08238 D4 3.12451 -0.00002 -0.00038 -0.00003 -0.00042 3.12409 D5 -1.19353 0.00000 -0.00029 -0.00004 -0.00033 -1.19386 D6 1.04917 0.00001 -0.00048 0.00002 -0.00046 1.04871 D7 0.00720 0.00000 0.00011 -0.00008 0.00003 0.00723 D8 3.14126 0.00000 0.00039 0.00006 0.00046 -3.14147 D9 -3.12260 0.00002 0.00043 0.00005 0.00048 -3.12212 D10 0.01146 0.00002 0.00071 0.00019 0.00090 0.01236 D11 0.00611 0.00000 0.00010 -0.00007 0.00003 0.00614 D12 2.01221 0.00000 -0.00001 0.00000 -0.00001 2.01220 D13 -2.01006 0.00000 -0.00008 0.00004 -0.00005 -2.01011 D14 -1.98549 0.00000 -0.00012 0.00008 -0.00005 -1.98554 D15 0.02061 0.00000 -0.00023 0.00015 -0.00008 0.02052 D16 2.28152 0.00000 -0.00030 0.00018 -0.00013 2.28140 D17 2.08762 0.00002 0.00010 -0.00002 0.00008 2.08770 D18 -2.18947 0.00001 0.00000 0.00005 0.00004 -2.18943 D19 0.07144 0.00001 -0.00008 0.00008 0.00000 0.07144 D20 2.75564 0.00000 0.00336 -0.00109 0.00227 2.75791 D21 -0.44450 0.00000 0.00277 -0.00100 0.00177 -0.44273 D22 1.00722 0.00000 0.00329 -0.00109 0.00220 1.00942 D23 -2.19292 0.00000 0.00269 -0.00100 0.00170 -2.19122 D24 -1.23834 0.00001 0.00337 -0.00114 0.00223 -1.23611 D25 1.84471 0.00001 0.00277 -0.00105 0.00173 1.84643 D26 -0.00696 0.00000 -0.00011 0.00008 -0.00003 -0.00699 D27 3.14117 0.00000 -0.00035 -0.00005 -0.00040 3.14077 D28 -1.97719 0.00000 -0.00019 0.00005 -0.00014 -1.97733 D29 1.17094 0.00000 -0.00043 -0.00008 -0.00051 1.17043 D30 2.04856 -0.00002 -0.00004 -0.00004 -0.00008 2.04848 D31 -1.08650 -0.00002 -0.00028 -0.00016 -0.00045 -1.08695 D32 1.08532 0.00000 -0.00210 0.00143 -0.00068 1.08464 D33 -2.09216 0.00002 -0.00188 0.00130 -0.00058 -2.09275 D34 -0.62444 0.00000 -0.00225 0.00154 -0.00071 -0.62515 D35 2.48126 0.00002 -0.00203 0.00141 -0.00062 2.48064 D36 -2.91866 0.00000 -0.00210 0.00145 -0.00065 -2.91930 D37 0.18705 0.00001 -0.00188 0.00132 -0.00056 0.18649 D38 3.13177 0.00000 -0.00102 -0.00026 -0.00128 3.13050 D39 -0.06445 0.00000 -0.00160 -0.00017 -0.00177 -0.06622 D40 3.09254 0.00001 0.00049 -0.00021 0.00028 3.09282 D41 -0.08153 0.00002 0.00069 -0.00033 0.00036 -0.08116 D42 0.84392 -0.00001 -0.00051 0.00087 0.00036 0.84428 D43 2.93351 0.00000 -0.00045 0.00086 0.00041 2.93392 D44 -1.27894 0.00001 -0.00077 0.00096 0.00018 -1.27876 D45 3.01952 -0.00001 -0.02820 -0.00415 -0.03235 2.98717 D46 -1.19169 -0.00001 -0.02884 -0.00421 -0.03305 -1.22474 D47 0.93232 -0.00001 -0.02906 -0.00425 -0.03331 0.89901 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.051768 0.001800 NO RMS Displacement 0.010487 0.001200 NO Predicted change in Energy=-4.285160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944453 -2.044490 -0.133503 2 6 0 -0.677782 -0.817936 -1.004425 3 6 0 0.834358 -1.001855 -0.584228 4 6 0 0.340884 -2.206899 0.216399 5 1 0 -1.877782 -2.517273 0.065792 6 1 0 -0.840718 -0.991289 -2.091425 7 1 0 1.490274 -1.253469 -1.445792 8 1 0 0.906957 -2.877111 0.818608 9 6 0 -1.352408 0.473446 -0.628142 10 6 0 1.453345 0.094475 0.244439 11 8 0 1.165873 0.495541 1.344298 12 8 0 -1.024190 1.597532 -0.922579 13 8 0 2.517484 0.596665 -0.470281 14 8 0 -2.499601 0.200996 0.076058 15 6 0 -3.269175 1.349111 0.530691 16 1 0 -4.187531 0.885563 0.905070 17 1 0 -2.711062 1.853815 1.326444 18 1 0 -3.459844 2.030863 -0.304173 19 6 0 3.230907 1.718168 0.118469 20 1 0 3.467118 1.510110 1.167074 21 1 0 4.130003 1.783738 -0.502449 22 1 0 2.605798 2.613021 0.029269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527761 0.000000 3 C 2.110547 1.580177 0.000000 4 C 1.341975 2.111234 1.528611 0.000000 5 H 1.065057 2.339468 3.174070 2.245327 0.000000 6 H 2.225635 1.112730 2.253361 2.863554 2.838612 7 H 2.876754 2.254986 1.111678 2.234504 3.902037 8 H 2.242207 3.174122 2.343033 1.064086 2.907058 9 C 2.598287 1.504785 2.638255 3.280966 3.114797 10 C 3.235343 2.633222 1.507240 2.556302 4.236691 11 O 3.617890 3.262022 2.464003 3.042359 4.469391 12 O 3.727375 2.441554 3.213331 4.199333 4.317073 13 O 4.367393 3.534987 2.324040 3.615120 5.413164 14 O 2.739454 2.350466 3.605289 3.726393 2.788503 15 C 4.166775 3.710525 4.858917 5.077058 4.135340 16 H 4.492371 4.343549 5.567740 5.526674 4.197454 17 H 4.522071 4.087228 4.937157 5.199612 4.624933 18 H 4.792163 4.043003 5.264597 5.716219 4.829631 19 C 5.626252 4.792762 3.692662 4.875241 6.636297 20 H 5.812799 5.226414 4.038372 4.949069 6.782373 21 H 6.367225 5.489580 4.315958 5.549716 7.410471 22 H 5.858599 4.860236 4.072064 5.328835 6.813497 6 7 8 9 10 6 H 0.000000 7 H 2.432921 0.000000 8 H 3.883167 2.846749 0.000000 9 C 2.132714 3.425146 4.292324 0.000000 10 C 3.449328 2.162219 3.075472 2.962645 0.000000 11 O 4.247500 3.308908 3.423181 3.198866 1.205481 12 O 2.846376 3.837250 5.175277 1.207473 3.123987 13 O 4.053051 2.330187 4.040068 3.875069 1.376739 14 O 2.978492 4.511164 4.650888 1.373382 3.957965 15 C 4.272044 5.773410 5.948439 2.404928 4.894717 16 H 4.868542 6.506879 6.333956 3.249385 5.734261 17 H 4.824378 5.915380 5.977425 2.751684 4.648473 18 H 4.380352 6.049281 6.664668 2.640415 5.309426 19 C 5.366835 3.782504 5.196876 4.807654 2.410804 20 H 5.952500 4.286297 5.091517 5.246456 2.628794 21 H 5.910472 4.133120 5.818653 5.638217 3.252068 22 H 5.419120 4.286016 5.800919 4.547237 2.778043 11 12 13 14 15 11 O 0.000000 12 O 3.339085 0.000000 13 O 2.264901 3.708067 0.000000 14 O 3.889844 2.263720 5.062230 0.000000 15 C 4.589138 2.685827 5.920603 1.455028 0.000000 16 H 5.385534 3.722087 6.850714 2.001250 1.094721 17 H 4.108022 2.822999 5.669774 2.083265 1.095189 18 H 5.145087 2.550022 6.149224 2.101204 1.094594 19 C 2.694780 4.382258 1.453743 5.928097 6.523588 20 H 2.521207 4.954406 2.101695 6.205306 6.768201 21 H 3.722364 5.174639 2.002597 6.840423 7.483590 22 H 2.878612 3.887679 2.079193 5.646694 6.030274 16 17 18 19 20 16 H 0.000000 17 H 1.815222 0.000000 18 H 1.817556 1.803034 0.000000 19 C 7.506344 6.065031 6.711375 0.000000 20 H 7.684553 6.189784 7.100602 1.094832 0.000000 21 H 8.483467 7.081662 7.596457 1.094629 1.817030 22 H 7.064026 5.525220 6.102631 1.095208 1.803576 21 22 21 H 0.000000 22 H 1.814838 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070846 2.102995 -0.123364 2 6 0 -0.742431 0.963750 0.840127 3 6 0 0.762983 1.218819 0.433151 4 6 0 0.208210 2.326381 -0.462497 5 1 0 -2.028925 2.495701 -0.372789 6 1 0 -0.940224 1.204034 1.908447 7 1 0 1.381769 1.576152 1.284764 8 1 0 0.741564 2.987988 -1.102878 9 6 0 -1.321457 -0.394287 0.548850 10 6 0 1.471341 0.109778 -0.301716 11 8 0 1.235226 -0.388569 -1.373670 12 8 0 -0.925852 -1.469208 0.930990 13 8 0 2.550601 -0.265938 0.466039 14 8 0 -2.468547 -0.252044 -0.192857 15 6 0 -3.150089 -1.479643 -0.574443 16 1 0 -4.088793 -1.107809 -0.997513 17 1 0 -2.542450 -2.001722 -1.321201 18 1 0 -3.313272 -2.110405 0.305130 19 6 0 3.349594 -1.376224 -0.026144 20 1 0 3.594324 -1.229229 -1.083100 21 1 0 4.237279 -1.335471 0.613049 22 1 0 2.783470 -2.302573 0.118288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4193439 0.6919457 0.5470173 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 427.1130335218 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000100 -0.000081 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) = -0.207124523702 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008949 -0.000033232 -0.000015676 2 6 -0.000057397 -0.000015652 -0.000000913 3 6 0.000031894 0.000004040 0.000026008 4 6 0.000005352 0.000022249 0.000011617 5 1 0.000001956 0.000016698 0.000008736 6 1 -0.000002693 -0.000000648 0.000000857 7 1 -0.000000465 -0.000003300 -0.000006126 8 1 -0.000012062 -0.000012609 -0.000013415 9 6 0.000096286 0.000016665 -0.000059412 10 6 -0.000029166 -0.000049129 0.000005311 11 8 0.000015157 0.000015981 -0.000014056 12 8 -0.000010768 0.000006698 0.000000825 13 8 -0.000025699 0.000055413 0.000051253 14 8 -0.000052000 0.000028910 0.000052562 15 6 0.000042683 -0.000057522 -0.000016828 16 1 -0.000018750 0.000011810 0.000001044 17 1 -0.000002366 0.000000260 0.000006459 18 1 -0.000012679 0.000007786 -0.000001302 19 6 0.000007155 -0.000024339 -0.000055704 20 1 -0.000005040 -0.000008311 -0.000000660 21 1 0.000023628 0.000020137 0.000012221 22 1 -0.000003975 -0.000001904 0.000007199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096286 RMS 0.000027336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059250 RMS 0.000014305 Search for a local minimum. Step number 38 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 DE= -8.78D-07 DEPred=-4.29D-07 R= 2.05D+00 Trust test= 2.05D+00 RLast= 5.74D-02 DXMaxT set to 2.17D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00022 0.00034 0.00046 0.00265 0.00811 Eigenvalues --- 0.01143 0.01477 0.01586 0.01691 0.03352 Eigenvalues --- 0.03599 0.03753 0.04218 0.04475 0.06140 Eigenvalues --- 0.06704 0.07536 0.08901 0.10245 0.10455 Eigenvalues --- 0.10906 0.10979 0.11873 0.15070 0.15453 Eigenvalues --- 0.15651 0.15782 0.16006 0.16069 0.16583 Eigenvalues --- 0.17155 0.19469 0.20583 0.21802 0.22742 Eigenvalues --- 0.25568 0.25748 0.26417 0.27009 0.28381 Eigenvalues --- 0.30223 0.30927 0.32189 0.32970 0.34053 Eigenvalues --- 0.34097 0.34244 0.34480 0.34610 0.35439 Eigenvalues --- 0.37283 0.38097 0.38252 0.40938 0.41598 Eigenvalues --- 0.46152 0.49006 0.52086 0.86623 0.99111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-4.02799912D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.82186 -1.49748 0.27731 0.25718 0.14113 Iteration 1 RMS(Cart)= 0.00601835 RMS(Int)= 0.00004604 Iteration 2 RMS(Cart)= 0.00004729 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 2.88705 0.00000 -0.00008 0.00005 -0.00003 2.88702 R2 2.53597 0.00000 0.00003 -0.00001 0.00002 2.53598 R3 2.01267 -0.00001 -0.00001 -0.00001 -0.00001 2.01265 R4 2.98610 0.00001 -0.00007 0.00013 0.00006 2.98616 R5 2.10275 0.00000 0.00002 -0.00001 0.00001 2.10276 R6 2.84363 -0.00001 -0.00001 0.00002 0.00001 2.84364 R7 2.88866 0.00000 -0.00004 0.00002 -0.00002 2.88863 R8 2.10077 0.00001 0.00007 -0.00004 0.00004 2.10080 R9 2.84827 0.00000 -0.00002 0.00001 -0.00001 2.84826 R10 2.01083 -0.00001 -0.00003 0.00001 -0.00002 2.01081 R11 2.28179 0.00000 0.00002 -0.00003 -0.00001 2.28178 R12 2.59532 0.00006 -0.00003 0.00008 0.00005 2.59537 R13 2.27803 -0.00001 0.00003 0.00000 0.00002 2.27805 R14 2.60166 0.00000 0.00001 0.00000 0.00001 2.60167 R15 2.74718 -0.00002 -0.00007 0.00001 -0.00007 2.74711 R16 2.74960 -0.00004 0.00001 -0.00004 -0.00003 2.74957 R17 2.06872 0.00001 -0.00002 0.00002 0.00000 2.06873 R18 2.06961 0.00000 -0.00008 0.00003 -0.00004 2.06956 R19 2.06848 0.00001 0.00009 0.00005 0.00015 2.06863 R20 2.06893 0.00000 -0.00012 0.00008 -0.00005 2.06889 R21 2.06855 0.00001 0.00012 -0.00007 0.00006 2.06860 R22 2.06964 0.00000 -0.00001 0.00002 0.00001 2.06965 A1 1.64949 0.00000 -0.00001 0.00002 0.00001 1.64950 A2 2.23447 -0.00001 0.00020 -0.00012 0.00008 2.23456 A3 2.39915 0.00000 -0.00020 0.00010 -0.00010 2.39906 A4 1.49272 0.00000 0.00003 -0.00003 -0.00001 1.49271 A5 1.98914 0.00000 0.00002 0.00000 0.00003 1.98917 A6 2.05803 0.00002 0.00011 0.00003 0.00014 2.05817 A7 1.96250 0.00001 0.00009 -0.00002 0.00008 1.96257 A8 2.05150 -0.00003 -0.00012 -0.00011 -0.00023 2.05128 A9 1.88844 0.00000 -0.00010 0.00009 -0.00001 1.88843 A10 1.49282 0.00000 0.00001 -0.00002 -0.00001 1.49281 A11 1.96587 0.00000 0.00010 -0.00005 0.00004 1.96591 A12 2.04264 -0.00001 -0.00022 -0.00001 -0.00024 2.04241 A13 2.00200 0.00000 -0.00001 0.00003 0.00002 2.00202 A14 2.00207 0.00001 0.00014 0.00000 0.00014 2.00221 A15 1.92668 0.00001 -0.00001 0.00004 0.00003 1.92671 A16 1.64810 0.00000 -0.00002 0.00003 0.00001 1.64811 A17 2.39398 -0.00001 -0.00010 -0.00003 -0.00012 2.39386 A18 2.24108 0.00001 0.00012 0.00000 0.00012 2.24119 A19 2.23455 0.00002 -0.00008 0.00007 -0.00001 2.23454 A20 1.90970 -0.00002 -0.00001 -0.00004 -0.00005 1.90966 A21 2.13740 0.00000 0.00009 -0.00004 0.00005 2.13745 A22 2.27272 0.00001 0.00014 -0.00004 0.00010 2.27282 A23 1.87269 0.00002 -0.00004 0.00007 0.00003 1.87272 A24 2.13722 -0.00004 -0.00009 -0.00002 -0.00012 2.13711 A25 2.03810 0.00004 0.00007 0.00004 0.00011 2.03821 A26 2.03250 0.00002 0.00012 0.00020 0.00032 2.03283 A27 1.78895 0.00002 0.00023 0.00022 0.00044 1.78940 A28 1.89771 0.00000 -0.00124 -0.00011 -0.00134 1.89637 A29 1.92333 0.00001 0.00089 0.00017 0.00106 1.92439 A30 1.95428 -0.00001 0.00004 -0.00005 -0.00001 1.95427 A31 1.95891 -0.00002 -0.00009 -0.00013 -0.00022 1.95869 A32 1.93470 0.00000 0.00015 -0.00008 0.00007 1.93477 A33 1.92534 -0.00003 -0.00029 0.00007 -0.00022 1.92512 A34 1.79217 0.00005 0.00007 0.00014 0.00021 1.79238 A35 1.89362 0.00000 0.00016 -0.00008 0.00008 1.89369 A36 1.95785 -0.00001 0.00006 -0.00009 -0.00003 1.95782 A37 1.93523 0.00000 0.00016 -0.00011 0.00005 1.93528 A38 1.95376 0.00000 -0.00017 0.00008 -0.00008 1.95367 D1 -0.00700 0.00000 -0.00006 -0.00005 -0.00011 -0.00710 D2 1.95823 0.00001 0.00006 -0.00008 -0.00003 1.95821 D3 -2.08238 0.00002 0.00004 0.00008 0.00013 -2.08225 D4 3.12409 -0.00001 -0.00065 0.00008 -0.00057 3.12353 D5 -1.19386 0.00000 -0.00053 0.00005 -0.00048 -1.19435 D6 1.04871 0.00001 -0.00055 0.00022 -0.00033 1.04838 D7 0.00723 0.00000 0.00006 0.00005 0.00011 0.00734 D8 -3.14147 0.00000 0.00068 -0.00009 0.00059 -3.14088 D9 -3.12212 0.00001 0.00074 -0.00010 0.00064 -3.12148 D10 0.01236 0.00001 0.00136 -0.00024 0.00112 0.01348 D11 0.00614 0.00000 0.00005 0.00005 0.00010 0.00624 D12 2.01220 0.00000 0.00005 0.00006 0.00012 2.01232 D13 -2.01011 0.00000 -0.00008 0.00006 -0.00002 -2.01013 D14 -1.98554 0.00001 0.00000 0.00006 0.00006 -1.98548 D15 0.02052 0.00000 0.00001 0.00007 0.00008 0.02061 D16 2.28140 0.00000 -0.00013 0.00007 -0.00005 2.28134 D17 2.08770 0.00002 0.00017 0.00004 0.00021 2.08790 D18 -2.18943 0.00001 0.00017 0.00005 0.00023 -2.18920 D19 0.07144 0.00001 0.00004 0.00005 0.00009 0.07153 D20 2.75791 0.00000 0.00261 -0.00020 0.00241 2.76032 D21 -0.44273 0.00000 0.00249 -0.00014 0.00234 -0.44039 D22 1.00942 0.00000 0.00258 -0.00011 0.00247 1.01189 D23 -2.19122 0.00001 0.00246 -0.00005 0.00241 -2.18881 D24 -1.23611 0.00001 0.00265 -0.00008 0.00256 -1.23355 D25 1.84643 0.00001 0.00253 -0.00002 0.00250 1.84894 D26 -0.00699 0.00000 -0.00006 -0.00005 -0.00011 -0.00710 D27 3.14077 0.00000 -0.00059 0.00007 -0.00052 3.14025 D28 -1.97733 0.00000 -0.00016 0.00001 -0.00015 -1.97749 D29 1.17043 0.00000 -0.00070 0.00013 -0.00057 1.16986 D30 2.04848 -0.00002 -0.00028 -0.00007 -0.00035 2.04813 D31 -1.08695 -0.00002 -0.00081 0.00005 -0.00077 -1.08771 D32 1.08464 0.00000 0.00102 0.00043 0.00145 1.08609 D33 -2.09275 0.00001 0.00138 0.00052 0.00189 -2.09086 D34 -0.62515 0.00001 0.00105 0.00046 0.00150 -0.62365 D35 2.48064 0.00002 0.00140 0.00054 0.00195 2.48259 D36 -2.91930 0.00000 0.00094 0.00038 0.00132 -2.91798 D37 0.18649 0.00001 0.00130 0.00047 0.00177 0.18826 D38 3.13050 0.00000 -0.00074 -0.00012 -0.00085 3.12964 D39 -0.06622 0.00000 -0.00085 -0.00006 -0.00091 -0.06713 D40 3.09282 0.00000 0.00035 -0.00012 0.00024 3.09306 D41 -0.08116 0.00002 0.00068 -0.00004 0.00064 -0.08052 D42 0.84428 -0.00001 0.00332 -0.00181 0.00151 0.84579 D43 2.93392 -0.00001 0.00329 -0.00180 0.00148 2.93541 D44 -1.27876 0.00002 0.00320 -0.00167 0.00153 -1.27723 D45 2.98717 -0.00001 -0.01664 -0.00196 -0.01860 2.96857 D46 -1.22474 0.00000 -0.01702 -0.00196 -0.01897 -1.24371 D47 0.89901 0.00000 -0.01707 -0.00201 -0.01908 0.87993 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.031812 0.001800 NO RMS Displacement 0.006020 0.001200 NO Predicted change in Energy=-8.918617D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944717 -2.045040 -0.132889 2 6 0 -0.677518 -0.819205 -1.004631 3 6 0 0.834430 -1.002940 -0.583541 4 6 0 0.340462 -2.207385 0.217658 5 1 0 -1.878200 -2.517358 0.066749 6 1 0 -0.840014 -0.993342 -2.091575 7 1 0 1.490813 -1.255178 -1.444590 8 1 0 0.906134 -2.877537 0.820292 9 6 0 -1.351875 0.472707 -0.629666 10 6 0 1.452813 0.094165 0.244538 11 8 0 1.165570 0.495364 1.344422 12 8 0 -1.024496 1.596308 -0.926844 13 8 0 2.515833 0.597523 -0.471029 14 8 0 -2.497816 0.201208 0.076988 15 6 0 -3.266719 1.349642 0.531900 16 1 0 -4.192563 0.888508 0.890490 17 1 0 -2.715179 1.842892 1.339303 18 1 0 -3.443009 2.040788 -0.298490 19 6 0 3.228687 1.719672 0.117094 20 1 0 3.467296 1.510969 1.165003 21 1 0 4.126494 1.787311 -0.505516 22 1 0 2.602028 2.613649 0.029945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527744 0.000000 3 C 2.110551 1.580209 0.000000 4 C 1.341985 2.111237 1.528598 0.000000 5 H 1.065049 2.339491 3.174067 2.245288 0.000000 6 H 2.225643 1.112734 2.253447 2.863562 2.838806 7 H 2.876848 2.255060 1.111697 2.234520 3.902243 8 H 2.242154 3.174119 2.343075 1.064075 2.906900 9 C 2.598387 1.504789 2.638104 3.280984 3.114884 10 C 3.235243 2.633055 1.507233 2.556400 4.236426 11 O 3.617929 3.262378 2.464063 3.042244 4.469169 12 O 3.727754 2.441546 3.213963 4.200129 4.317209 13 O 4.367252 3.534026 2.324061 3.615804 5.412876 14 O 2.738941 2.350453 3.604183 3.725175 2.788303 15 C 4.166234 3.710632 4.857805 5.075721 4.134978 16 H 4.494609 4.343191 5.569650 5.530422 4.199375 17 H 4.518617 4.090580 4.939212 5.196131 4.618627 18 H 4.791960 4.040561 5.257568 5.712096 4.833087 19 C 5.626087 4.791930 3.692692 4.875832 6.635907 20 H 5.813397 5.226519 4.038456 4.949819 6.782913 21 H 6.367335 5.488312 4.316165 5.551092 7.410399 22 H 5.857414 4.859038 4.071914 5.328441 6.811830 6 7 8 9 10 6 H 0.000000 7 H 2.433085 0.000000 8 H 3.883065 2.846681 0.000000 9 C 2.132716 3.424991 4.292449 0.000000 10 C 3.449225 2.162250 3.075933 2.962061 0.000000 11 O 4.247904 3.308892 3.423226 3.199229 1.205493 12 O 2.845509 3.837423 5.176399 1.207465 3.125001 13 O 4.052004 2.330448 4.041619 3.872972 1.376742 14 O 2.979585 4.510590 4.649521 1.373409 3.955629 15 C 4.273301 5.772843 5.946840 2.405178 4.892114 16 H 4.865558 6.507592 6.339142 3.248580 5.737465 17 H 4.830258 5.919330 5.972079 2.759139 4.650668 18 H 4.381402 6.043140 6.660078 2.634654 5.296536 19 C 5.365911 3.782697 5.198372 4.805635 2.410860 20 H 5.952294 4.285794 5.092873 5.246259 2.629207 21 H 5.908792 4.133450 5.821451 5.635258 3.252368 22 H 5.418384 4.286825 5.801191 4.544455 2.777507 11 12 13 14 15 11 O 0.000000 12 O 3.341724 0.000000 13 O 2.264843 3.706653 0.000000 14 O 3.887584 2.263770 5.059058 0.000000 15 C 4.586411 2.686325 5.916879 1.455011 0.000000 16 H 5.391679 3.720259 6.851349 2.001583 1.094723 17 H 4.108049 2.838069 5.673776 2.082261 1.095166 18 H 5.130935 2.538030 6.133563 2.102006 1.094673 19 C 2.694757 4.381164 1.453708 5.924540 6.519147 20 H 2.522219 4.955735 2.101491 6.203370 6.765634 21 H 3.722697 5.171722 2.002751 6.836411 7.478461 22 H 2.877219 3.886143 2.079223 5.641851 6.024273 16 17 18 19 20 16 H 0.000000 17 H 1.815198 0.000000 18 H 1.817486 1.803126 0.000000 19 C 7.507591 6.069475 6.692336 0.000000 20 H 7.690010 6.193832 7.083420 1.094808 0.000000 21 H 8.483124 7.086250 7.576575 1.094658 1.817015 22 H 7.062798 5.530025 6.080996 1.095212 1.803593 21 22 21 H 0.000000 22 H 1.814814 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071911 2.102967 -0.122768 2 6 0 -0.742440 0.964047 0.840721 3 6 0 0.762650 1.219700 0.432791 4 6 0 0.206866 2.326945 -0.462601 5 1 0 -2.030297 2.494961 -0.372104 6 1 0 -0.939772 1.204382 1.909120 7 1 0 1.381866 1.577348 1.283984 8 1 0 0.739475 2.989049 -1.103070 9 6 0 -1.320709 -0.394443 0.550029 10 6 0 1.470761 0.110632 -0.302259 11 8 0 1.234910 -0.387242 -1.374504 12 8 0 -0.925555 -1.468831 0.934106 13 8 0 2.549231 -0.266329 0.465999 14 8 0 -2.466604 -0.253214 -0.193766 15 6 0 -3.147031 -1.481125 -0.576269 16 1 0 -4.093597 -1.111165 -0.983161 17 1 0 -2.546376 -1.992381 -1.336020 18 1 0 -3.294765 -2.121199 0.299396 19 6 0 3.348040 -1.376628 -0.026352 20 1 0 3.594882 -1.228010 -1.082565 21 1 0 4.234625 -1.337961 0.614545 22 1 0 2.780739 -2.302669 0.115443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4180172 0.6924886 0.5473893 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 427.1320705101 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 -0.000027 -0.000155 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) = -0.207124843576 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015244 -0.000018373 0.000011252 2 6 -0.000047366 -0.000000470 -0.000007173 3 6 0.000033585 -0.000003250 0.000011096 4 6 -0.000005305 0.000011318 -0.000008594 5 1 -0.000002504 0.000009071 -0.000006785 6 1 0.000002212 -0.000003011 0.000005058 7 1 -0.000006971 0.000001932 0.000002911 8 1 -0.000003202 -0.000001534 0.000000660 9 6 0.000037628 -0.000009249 -0.000014050 10 6 -0.000014252 -0.000006715 0.000012342 11 8 0.000010814 -0.000004514 -0.000022883 12 8 0.000001755 0.000021115 -0.000004818 13 8 -0.000010124 0.000014819 0.000016151 14 8 -0.000034701 0.000028246 0.000023277 15 6 0.000032029 -0.000051434 -0.000011921 16 1 -0.000005830 0.000006476 -0.000000585 17 1 0.000000866 0.000004335 0.000004980 18 1 -0.000007231 0.000005322 -0.000003148 19 6 0.000003182 -0.000007696 -0.000040677 20 1 0.000001783 0.000001416 0.000012297 21 1 0.000001256 0.000001416 0.000011063 22 1 -0.000002869 0.000000784 0.000009547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051434 RMS 0.000016153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041681 RMS 0.000007868 Search for a local minimum. Step number 39 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 DE= -3.20D-07 DEPred=-8.92D-08 R= 3.59D+00 Trust test= 3.59D+00 RLast= 3.38D-02 DXMaxT set to 2.17D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00027 0.00036 0.00046 0.00206 0.00672 Eigenvalues --- 0.01143 0.01475 0.01528 0.01703 0.03344 Eigenvalues --- 0.03555 0.03757 0.04240 0.04458 0.06077 Eigenvalues --- 0.06707 0.07544 0.08728 0.10244 0.10527 Eigenvalues --- 0.10899 0.10979 0.11223 0.15151 0.15436 Eigenvalues --- 0.15650 0.15758 0.15994 0.16066 0.16569 Eigenvalues --- 0.16747 0.19242 0.19639 0.21699 0.22313 Eigenvalues --- 0.25489 0.25710 0.26138 0.26852 0.27188 Eigenvalues --- 0.30225 0.30916 0.32067 0.32944 0.34048 Eigenvalues --- 0.34072 0.34238 0.34482 0.34570 0.35139 Eigenvalues --- 0.37304 0.38099 0.38188 0.39426 0.41100 Eigenvalues --- 0.45686 0.49070 0.52103 0.86569 0.98944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.23494236D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41975 -0.57670 -0.25514 0.68425 -0.27215 Iteration 1 RMS(Cart)= 0.00137197 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000101 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 2.88702 0.00000 0.00000 0.00000 -0.00001 2.88701 R2 2.53598 0.00000 0.00000 -0.00001 -0.00001 2.53598 R3 2.01265 0.00000 -0.00001 0.00000 -0.00001 2.01264 R4 2.98616 0.00001 0.00007 0.00003 0.00010 2.98627 R5 2.10276 0.00000 0.00000 -0.00002 -0.00002 2.10274 R6 2.84364 -0.00001 -0.00001 -0.00002 -0.00004 2.84360 R7 2.88863 0.00000 -0.00001 -0.00002 -0.00004 2.88860 R8 2.10080 -0.00001 0.00000 -0.00003 -0.00003 2.10077 R9 2.84826 -0.00001 -0.00001 -0.00003 -0.00004 2.84822 R10 2.01081 0.00000 -0.00001 0.00001 0.00000 2.01081 R11 2.28178 0.00002 -0.00002 0.00003 0.00002 2.28179 R12 2.59537 0.00002 0.00008 -0.00002 0.00006 2.59543 R13 2.27805 -0.00002 0.00000 -0.00001 -0.00001 2.27804 R14 2.60167 -0.00001 0.00000 -0.00002 -0.00002 2.60165 R15 2.74711 0.00000 -0.00004 0.00001 -0.00003 2.74708 R16 2.74957 -0.00004 -0.00007 -0.00008 -0.00016 2.74942 R17 2.06873 0.00000 0.00003 -0.00001 0.00002 2.06874 R18 2.06956 0.00001 0.00001 0.00001 0.00002 2.06959 R19 2.06863 0.00001 0.00001 0.00002 0.00002 2.06865 R20 2.06889 0.00001 0.00000 0.00004 0.00004 2.06893 R21 2.06860 -0.00001 0.00000 -0.00002 -0.00002 2.06858 R22 2.06965 0.00000 0.00001 0.00000 0.00001 2.06966 A1 1.64950 0.00000 0.00001 0.00000 0.00001 1.64951 A2 2.23456 -0.00001 -0.00002 -0.00006 -0.00008 2.23447 A3 2.39906 0.00001 0.00001 0.00006 0.00007 2.39913 A4 1.49271 0.00000 -0.00001 -0.00001 -0.00002 1.49269 A5 1.98917 0.00000 0.00000 -0.00001 -0.00001 1.98916 A6 2.05817 0.00001 0.00005 0.00000 0.00005 2.05822 A7 1.96257 0.00000 0.00003 -0.00001 0.00002 1.96259 A8 2.05128 -0.00001 -0.00013 -0.00003 -0.00016 2.05112 A9 1.88843 0.00000 0.00004 0.00004 0.00008 1.88851 A10 1.49281 0.00000 -0.00001 -0.00001 -0.00002 1.49279 A11 1.96591 0.00000 0.00000 -0.00001 -0.00001 1.96590 A12 2.04241 -0.00001 -0.00012 -0.00003 -0.00015 2.04226 A13 2.00202 0.00000 0.00002 0.00003 0.00005 2.00207 A14 2.00221 0.00000 0.00008 0.00000 0.00008 2.00229 A15 1.92671 0.00001 0.00003 0.00001 0.00004 1.92675 A16 1.64811 0.00000 0.00002 0.00001 0.00003 1.64814 A17 2.39386 -0.00001 -0.00007 0.00000 -0.00007 2.39379 A18 2.24119 0.00000 0.00005 -0.00001 0.00004 2.24123 A19 2.23454 0.00001 0.00010 0.00002 0.00012 2.23467 A20 1.90966 -0.00001 -0.00006 -0.00003 -0.00009 1.90957 A21 2.13745 0.00000 -0.00004 0.00001 -0.00003 2.13742 A22 2.27282 0.00000 0.00003 -0.00004 -0.00002 2.27280 A23 1.87272 0.00001 0.00005 0.00001 0.00006 1.87279 A24 2.13711 -0.00001 -0.00007 0.00002 -0.00004 2.13706 A25 2.03821 0.00000 0.00004 -0.00002 0.00002 2.03823 A26 2.03283 0.00001 0.00005 -0.00001 0.00004 2.03287 A27 1.78940 0.00001 0.00008 0.00001 0.00009 1.78949 A28 1.89637 0.00000 0.00011 -0.00003 0.00008 1.89645 A29 1.92439 0.00000 -0.00003 0.00003 0.00000 1.92439 A30 1.95427 0.00000 -0.00005 0.00001 -0.00004 1.95424 A31 1.95869 -0.00001 -0.00010 -0.00002 -0.00012 1.95857 A32 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A33 1.92512 0.00000 -0.00014 0.00009 -0.00005 1.92508 A34 1.79238 0.00001 0.00013 -0.00003 0.00010 1.79249 A35 1.89369 0.00000 0.00007 -0.00003 0.00004 1.89374 A36 1.95782 -0.00001 -0.00003 -0.00002 -0.00005 1.95777 A37 1.93528 -0.00001 -0.00003 -0.00005 -0.00008 1.93521 A38 1.95367 0.00000 0.00000 0.00004 0.00005 1.95372 D1 -0.00710 0.00000 -0.00004 0.00005 0.00002 -0.00709 D2 1.95821 0.00000 0.00000 0.00003 0.00003 1.95823 D3 -2.08225 0.00001 0.00011 0.00009 0.00019 -2.08206 D4 3.12353 0.00000 -0.00020 0.00007 -0.00013 3.12340 D5 -1.19435 0.00000 -0.00017 0.00005 -0.00012 -1.19447 D6 1.04838 0.00001 -0.00006 0.00010 0.00005 1.04843 D7 0.00734 0.00000 0.00004 -0.00005 -0.00002 0.00733 D8 -3.14088 0.00000 0.00021 -0.00011 0.00010 -3.14078 D9 -3.12148 0.00000 0.00023 -0.00007 0.00016 -3.12132 D10 0.01348 0.00000 0.00040 -0.00013 0.00027 0.01375 D11 0.00624 0.00000 0.00003 -0.00004 -0.00001 0.00622 D12 2.01232 0.00000 0.00005 -0.00001 0.00003 2.01235 D13 -2.01013 0.00000 -0.00003 -0.00004 -0.00007 -2.01020 D14 -1.98548 0.00000 0.00003 -0.00003 0.00000 -1.98548 D15 0.02061 0.00000 0.00005 0.00000 0.00005 0.02065 D16 2.28134 0.00000 -0.00003 -0.00003 -0.00005 2.28129 D17 2.08790 0.00001 0.00006 -0.00005 0.00000 2.08791 D18 -2.18920 0.00000 0.00007 -0.00002 0.00005 -2.18915 D19 0.07153 0.00001 0.00000 -0.00005 -0.00005 0.07148 D20 2.76032 0.00000 0.00033 -0.00014 0.00019 2.76051 D21 -0.44039 0.00000 0.00048 -0.00013 0.00035 -0.44003 D22 1.01189 0.00000 0.00039 -0.00011 0.00028 1.01217 D23 -2.18881 0.00000 0.00055 -0.00010 0.00045 -2.18837 D24 -1.23355 0.00000 0.00042 -0.00011 0.00031 -1.23324 D25 1.84894 0.00001 0.00057 -0.00010 0.00047 1.84941 D26 -0.00710 0.00000 -0.00004 0.00005 0.00002 -0.00708 D27 3.14025 0.00000 -0.00018 0.00010 -0.00008 3.14017 D28 -1.97749 0.00000 -0.00003 0.00006 0.00003 -1.97745 D29 1.16986 0.00000 -0.00017 0.00011 -0.00007 1.16980 D30 2.04813 -0.00001 -0.00016 0.00001 -0.00015 2.04797 D31 -1.08771 -0.00001 -0.00031 0.00006 -0.00025 -1.08796 D32 1.08609 0.00000 0.00133 0.00057 0.00190 1.08798 D33 -2.09086 0.00000 0.00153 0.00050 0.00204 -2.08882 D34 -0.62365 0.00000 0.00137 0.00059 0.00196 -0.62169 D35 2.48259 0.00001 0.00157 0.00053 0.00210 2.48469 D36 -2.91798 0.00000 0.00124 0.00054 0.00178 -2.91620 D37 0.18826 0.00000 0.00145 0.00047 0.00192 0.19018 D38 3.12964 0.00000 -0.00001 -0.00005 -0.00006 3.12958 D39 -0.06713 0.00000 0.00014 -0.00004 0.00010 -0.06703 D40 3.09306 0.00000 0.00011 -0.00018 -0.00007 3.09299 D41 -0.08052 0.00000 0.00030 -0.00024 0.00006 -0.08046 D42 0.84579 0.00000 0.00127 -0.00078 0.00049 0.84627 D43 2.93541 0.00000 0.00124 -0.00078 0.00046 2.93587 D44 -1.27723 0.00001 0.00134 -0.00076 0.00059 -1.27665 D45 2.96857 0.00000 0.00116 -0.00056 0.00060 2.96917 D46 -1.24371 0.00000 0.00119 -0.00055 0.00064 -1.24308 D47 0.87993 0.00000 0.00124 -0.00055 0.00069 0.88062 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005203 0.001800 NO RMS Displacement 0.001372 0.001200 NO Predicted change in Energy=-1.359399D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945060 -2.045287 -0.133185 2 6 0 -0.677189 -0.819520 -1.004810 3 6 0 0.834608 -1.003777 -0.583201 4 6 0 0.339943 -2.208046 0.217798 5 1 0 -1.878808 -2.517186 0.066175 6 1 0 -0.839399 -0.993583 -2.091796 7 1 0 1.491183 -1.256175 -1.444035 8 1 0 0.905144 -2.878469 0.820571 9 6 0 -1.351029 0.472673 -0.629965 10 6 0 1.452897 0.093242 0.245024 11 8 0 1.166391 0.493427 1.345465 12 8 0 -1.023302 1.596183 -0.927140 13 8 0 2.514701 0.598142 -0.471244 14 8 0 -2.496995 0.201567 0.076863 15 6 0 -3.265472 1.350166 0.531812 16 1 0 -4.191186 0.889329 0.891145 17 1 0 -2.713440 1.843728 1.338702 18 1 0 -3.442274 2.041006 -0.298740 19 6 0 3.227091 1.720526 0.116951 20 1 0 3.467394 1.511036 1.164337 21 1 0 4.123982 1.789863 -0.506771 22 1 0 2.599275 2.613877 0.031657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527740 0.000000 3 C 2.110562 1.580265 0.000000 4 C 1.341980 2.111239 1.528580 0.000000 5 H 1.065043 2.339437 3.174070 2.245308 0.000000 6 H 2.225625 1.112721 2.253500 2.863563 2.838763 7 H 2.876857 2.255089 1.111679 2.234525 3.902271 8 H 2.242119 3.174125 2.343080 1.064075 2.906893 9 C 2.598408 1.504770 2.638011 3.280906 3.114871 10 C 3.235204 2.632962 1.507212 2.556430 4.236340 11 O 3.617969 3.262884 2.464031 3.041810 4.469184 12 O 3.727840 2.441608 3.214018 4.200175 4.317218 13 O 4.367144 3.533076 2.324090 3.616496 5.412671 14 O 2.738791 2.350389 3.603903 3.724824 2.788169 15 C 4.166009 3.710519 4.857464 5.075283 4.134739 16 H 4.494281 4.343154 5.569215 5.529761 4.199050 17 H 4.518635 4.090386 4.938688 5.195810 4.618822 18 H 4.791793 4.040648 5.257694 5.711954 4.832671 19 C 5.625900 4.790990 3.692697 4.876420 6.635584 20 H 5.813842 5.226306 4.038532 4.950603 6.783393 21 H 6.367349 5.487092 4.316278 5.552228 7.410292 22 H 5.856389 4.857746 4.071796 5.328243 6.810450 6 7 8 9 10 6 H 0.000000 7 H 2.433139 0.000000 8 H 3.883055 2.846704 0.000000 9 C 2.132750 3.424879 4.292380 0.000000 10 C 3.449136 2.162247 3.076094 2.961684 0.000000 11 O 4.248429 3.308761 3.422491 3.200024 1.205489 12 O 2.845546 3.837416 5.176477 1.207473 3.124797 13 O 4.050897 2.330751 4.043054 3.871021 1.376732 14 O 2.979780 4.510400 4.649116 1.373442 3.954954 15 C 4.273442 5.772586 5.946325 2.405163 4.891330 16 H 4.865981 6.507348 6.338286 3.248672 5.736454 17 H 4.830185 5.918773 5.971747 2.758914 4.649591 18 H 4.381636 6.043352 6.659890 2.634897 5.296430 19 C 5.364819 3.782962 5.199738 4.803561 2.410854 20 H 5.951806 4.285612 5.094219 5.245467 2.629349 21 H 5.907202 4.133817 5.823752 5.632576 3.252448 22 H 5.417314 4.287521 5.801580 4.541739 2.777284 11 12 13 14 15 11 O 0.000000 12 O 3.342986 0.000000 13 O 2.264804 3.704240 0.000000 14 O 3.887793 2.263790 5.057153 0.000000 15 C 4.586659 2.686334 5.914564 1.454928 0.000000 16 H 5.391362 3.720389 6.849075 2.001588 1.094732 17 H 4.108095 2.837584 5.671054 2.082254 1.095178 18 H 5.132076 2.538539 6.131654 2.101943 1.094685 19 C 2.694717 4.378518 1.453691 5.922331 6.516337 20 H 2.522489 4.954581 2.101459 6.202520 6.764426 21 H 3.722750 5.168052 2.002810 6.833788 7.475027 22 H 2.876726 3.883047 2.079243 5.638551 6.020165 16 17 18 19 20 16 H 0.000000 17 H 1.815192 0.000000 18 H 1.817431 1.803146 0.000000 19 C 7.504738 6.066115 6.689988 0.000000 20 H 7.688629 6.192237 7.082724 1.094828 0.000000 21 H 8.479809 7.082303 7.573282 1.094647 1.816991 22 H 7.058552 5.525073 6.077636 1.095218 1.803567 21 22 21 H 0.000000 22 H 1.814838 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072656 2.102925 -0.122080 2 6 0 -0.742460 0.963936 0.841073 3 6 0 0.762460 1.220335 0.432771 4 6 0 0.205930 2.327503 -0.462221 5 1 0 -2.031309 2.494443 -0.371108 6 1 0 -0.939624 1.203956 1.909560 7 1 0 1.381744 1.578026 1.283873 8 1 0 0.738028 2.990043 -1.102664 9 6 0 -1.320007 -0.394796 0.550177 10 6 0 1.470673 0.111586 -0.302619 11 8 0 1.235654 -0.385059 -1.375611 12 8 0 -0.924413 -1.469107 0.934044 13 8 0 2.547998 -0.266982 0.466439 14 8 0 -2.465850 -0.253945 -0.193829 15 6 0 -3.145658 -1.481992 -0.576682 16 1 0 -4.092069 -1.112397 -0.984290 17 1 0 -2.544374 -1.993246 -1.335953 18 1 0 -3.293924 -2.121998 0.298958 19 6 0 3.346538 -1.377345 -0.026153 20 1 0 3.595079 -1.227526 -1.081820 21 1 0 4.232240 -1.340386 0.616045 22 1 0 2.778182 -2.303077 0.113473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4172613 0.6928658 0.5475901 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 427.1464766190 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 0.000021 -0.000088 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) = -0.207124889885 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004523 -0.000002994 0.000014905 2 6 -0.000013526 0.000001383 -0.000011093 3 6 0.000010745 -0.000004660 -0.000000146 4 6 -0.000003691 -0.000004030 -0.000009573 5 1 -0.000001929 0.000000756 -0.000006261 6 1 0.000001576 -0.000000743 0.000001541 7 1 -0.000002948 0.000000637 0.000000545 8 1 0.000000869 0.000001933 0.000004147 9 6 0.000009712 0.000004320 0.000001063 10 6 0.000000839 0.000007813 0.000008493 11 8 0.000002582 -0.000002636 -0.000006113 12 8 -0.000002475 -0.000003344 -0.000000389 13 8 0.000000770 0.000000669 -0.000000401 14 8 -0.000007259 0.000002702 0.000002619 15 6 0.000007152 -0.000009850 -0.000002527 16 1 -0.000000800 0.000000477 -0.000000079 17 1 -0.000001148 0.000003392 0.000001777 18 1 -0.000002425 0.000004505 0.000000048 19 6 -0.000000339 0.000000786 -0.000009999 20 1 0.000001048 0.000001979 0.000005232 21 1 -0.000002507 -0.000003333 0.000002480 22 1 -0.000000770 0.000000236 0.000003731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014905 RMS 0.000005002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007069 RMS 0.000002249 Search for a local minimum. Step number 40 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -4.63D-08 DEPred=-1.36D-08 R= 3.41D+00 Trust test= 3.41D+00 RLast= 5.11D-03 DXMaxT set to 2.17D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00024 0.00035 0.00046 0.00182 0.00701 Eigenvalues --- 0.01143 0.01477 0.01514 0.01698 0.03344 Eigenvalues --- 0.03519 0.03749 0.04261 0.04442 0.05934 Eigenvalues --- 0.06726 0.07329 0.08509 0.09875 0.10293 Eigenvalues --- 0.10721 0.10922 0.11007 0.14610 0.15484 Eigenvalues --- 0.15649 0.15822 0.15992 0.16106 0.16279 Eigenvalues --- 0.16648 0.19162 0.19656 0.21654 0.22224 Eigenvalues --- 0.25315 0.25503 0.26052 0.26729 0.27001 Eigenvalues --- 0.30211 0.30859 0.32062 0.32993 0.34018 Eigenvalues --- 0.34071 0.34101 0.34374 0.34534 0.34964 Eigenvalues --- 0.37406 0.38025 0.38162 0.38376 0.41152 Eigenvalues --- 0.45737 0.49172 0.52142 0.86678 0.97673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.24454312D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33779 -0.22999 -0.24051 0.45598 -0.32326 Iteration 1 RMS(Cart)= 0.00061940 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88701 0.00000 0.00001 0.00001 0.00001 2.88703 R2 2.53598 0.00000 0.00000 0.00000 -0.00001 2.53597 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98627 0.00001 0.00004 0.00001 0.00005 2.98632 R5 2.10274 0.00000 -0.00001 -0.00001 -0.00002 2.10272 R6 2.84360 0.00000 0.00000 0.00000 0.00000 2.84360 R7 2.88860 0.00000 -0.00001 0.00000 0.00000 2.88859 R8 2.10077 0.00000 -0.00002 0.00000 -0.00002 2.10075 R9 2.84822 0.00001 -0.00001 0.00002 0.00001 2.84823 R10 2.01081 0.00000 0.00000 0.00000 0.00001 2.01082 R11 2.28179 0.00000 0.00000 -0.00001 -0.00001 2.28179 R12 2.59543 0.00000 0.00001 0.00000 0.00002 2.59544 R13 2.27804 -0.00001 0.00000 0.00000 0.00000 2.27804 R14 2.60165 0.00000 -0.00001 0.00000 -0.00001 2.60164 R15 2.74708 0.00000 0.00000 -0.00001 -0.00001 2.74707 R16 2.74942 0.00000 -0.00004 0.00000 -0.00003 2.74938 R17 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 R18 2.06959 0.00000 0.00001 0.00000 0.00001 2.06960 R19 2.06865 0.00000 0.00002 0.00000 0.00003 2.06868 R20 2.06893 0.00000 0.00003 0.00000 0.00003 2.06895 R21 2.06858 0.00000 -0.00002 0.00000 -0.00002 2.06856 R22 2.06966 0.00000 0.00001 0.00000 0.00000 2.06966 A1 1.64951 0.00000 0.00001 0.00000 0.00001 1.64952 A2 2.23447 -0.00001 -0.00004 -0.00002 -0.00006 2.23442 A3 2.39913 0.00000 0.00004 0.00002 0.00005 2.39918 A4 1.49269 0.00000 -0.00001 0.00000 -0.00001 1.49268 A5 1.98916 0.00000 0.00001 0.00001 0.00001 1.98918 A6 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 A7 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A8 2.05112 0.00000 -0.00004 -0.00001 -0.00005 2.05107 A9 1.88851 0.00000 0.00003 0.00001 0.00004 1.88855 A10 1.49279 0.00000 -0.00001 0.00000 -0.00001 1.49279 A11 1.96590 0.00000 -0.00001 -0.00001 -0.00002 1.96588 A12 2.04226 0.00000 -0.00002 -0.00001 -0.00003 2.04223 A13 2.00207 0.00000 0.00001 0.00000 0.00001 2.00209 A14 2.00229 0.00000 0.00001 0.00001 0.00002 2.00231 A15 1.92675 0.00000 0.00001 0.00000 0.00002 1.92676 A16 1.64814 0.00000 0.00001 0.00000 0.00001 1.64816 A17 2.39379 0.00000 -0.00001 0.00000 -0.00001 2.39378 A18 2.24123 0.00000 0.00000 -0.00001 -0.00001 2.24123 A19 2.23467 0.00000 0.00003 -0.00001 0.00002 2.23469 A20 1.90957 0.00000 -0.00002 0.00001 -0.00001 1.90956 A21 2.13742 0.00000 0.00000 -0.00001 -0.00001 2.13741 A22 2.27280 0.00000 -0.00002 0.00000 -0.00002 2.27278 A23 1.87279 0.00000 0.00002 0.00000 0.00002 1.87281 A24 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A25 2.03823 0.00000 0.00001 -0.00002 0.00000 2.03823 A26 2.03287 0.00000 0.00005 -0.00002 0.00003 2.03290 A27 1.78949 0.00000 0.00007 -0.00004 0.00003 1.78951 A28 1.89645 0.00000 -0.00008 0.00002 -0.00006 1.89639 A29 1.92439 0.00001 0.00009 0.00004 0.00012 1.92452 A30 1.95424 0.00000 -0.00001 -0.00001 -0.00001 1.95422 A31 1.95857 0.00000 -0.00004 0.00000 -0.00005 1.95852 A32 1.93477 0.00000 -0.00001 -0.00001 -0.00002 1.93475 A33 1.92508 0.00000 0.00003 0.00000 0.00004 1.92511 A34 1.79249 0.00000 0.00003 -0.00003 0.00000 1.79249 A35 1.89374 0.00000 -0.00003 0.00000 -0.00003 1.89371 A36 1.95777 0.00000 -0.00003 0.00001 -0.00001 1.95775 A37 1.93521 0.00000 -0.00003 -0.00001 -0.00004 1.93517 A38 1.95372 0.00000 0.00003 0.00002 0.00005 1.95377 D1 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D2 1.95823 0.00000 -0.00001 0.00000 -0.00001 1.95822 D3 -2.08206 0.00000 0.00005 0.00001 0.00006 -2.08200 D4 3.12340 0.00000 0.00002 0.00004 0.00006 3.12346 D5 -1.19447 0.00000 0.00001 0.00004 0.00006 -1.19441 D6 1.04843 0.00000 0.00007 0.00006 0.00013 1.04855 D7 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D8 -3.14078 0.00000 -0.00003 -0.00005 -0.00009 -3.14087 D9 -3.12132 0.00000 -0.00002 -0.00005 -0.00007 -3.12139 D10 0.01375 0.00000 -0.00006 -0.00010 -0.00016 0.01359 D11 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D12 2.01235 0.00000 0.00001 0.00000 0.00001 2.01236 D13 -2.01020 0.00000 -0.00001 -0.00001 -0.00002 -2.01022 D14 -1.98548 0.00000 0.00000 0.00000 -0.00001 -1.98548 D15 0.02065 0.00000 0.00001 -0.00001 0.00000 0.02066 D16 2.28129 0.00000 -0.00001 -0.00002 -0.00003 2.28126 D17 2.08791 0.00000 -0.00001 -0.00001 -0.00002 2.08789 D18 -2.18915 0.00000 0.00000 -0.00001 -0.00001 -2.18916 D19 0.07148 0.00000 -0.00002 -0.00002 -0.00004 0.07145 D20 2.76051 0.00000 -0.00010 0.00004 -0.00005 2.76045 D21 -0.44003 0.00000 -0.00009 0.00001 -0.00008 -0.44011 D22 1.01217 0.00000 -0.00006 0.00006 0.00000 1.01217 D23 -2.18837 0.00000 -0.00005 0.00003 -0.00003 -2.18839 D24 -1.23324 0.00000 -0.00006 0.00006 0.00000 -1.23323 D25 1.84941 0.00000 -0.00005 0.00003 -0.00002 1.84939 D26 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00709 D27 3.14017 0.00000 0.00003 0.00004 0.00007 3.14024 D28 -1.97745 0.00000 0.00002 0.00001 0.00003 -1.97743 D29 1.16980 0.00000 0.00005 0.00006 0.00010 1.16990 D30 2.04797 0.00000 -0.00002 -0.00001 -0.00003 2.04794 D31 -1.08796 0.00000 0.00001 0.00004 0.00004 -1.08792 D32 1.08798 0.00000 0.00039 0.00013 0.00052 1.08850 D33 -2.08882 0.00000 0.00040 0.00012 0.00052 -2.08830 D34 -0.62169 0.00000 0.00040 0.00013 0.00053 -0.62117 D35 2.48469 0.00000 0.00041 0.00012 0.00053 2.48521 D36 -2.91620 0.00000 0.00036 0.00011 0.00047 -2.91573 D37 0.19018 0.00000 0.00037 0.00010 0.00047 0.19065 D38 3.12958 0.00000 -0.00007 -0.00006 -0.00013 3.12946 D39 -0.06703 0.00000 -0.00005 -0.00009 -0.00015 -0.06718 D40 3.09299 0.00000 -0.00006 -0.00005 -0.00011 3.09288 D41 -0.08046 0.00000 -0.00005 -0.00006 -0.00011 -0.08057 D42 0.84627 0.00000 -0.00059 0.00009 -0.00050 0.84578 D43 2.93587 0.00000 -0.00058 0.00009 -0.00050 2.93538 D44 -1.27665 0.00000 -0.00055 0.00010 -0.00045 -1.27710 D45 2.96917 0.00000 -0.00130 -0.00011 -0.00141 2.96777 D46 -1.24308 0.00000 -0.00131 -0.00012 -0.00144 -1.24451 D47 0.88062 0.00000 -0.00133 -0.00010 -0.00143 0.87920 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003028 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-3.395027D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945116 -2.045371 -0.133152 2 6 0 -0.677125 -0.819642 -1.004807 3 6 0 0.834664 -1.004009 -0.583112 4 6 0 0.339856 -2.208216 0.217888 5 1 0 -1.878926 -2.517190 0.066106 6 1 0 -0.839290 -0.993711 -2.091790 7 1 0 1.491236 -1.256468 -1.443920 8 1 0 0.904970 -2.878635 0.820756 9 6 0 -1.350824 0.472628 -0.629971 10 6 0 1.452974 0.093020 0.245097 11 8 0 1.166710 0.492946 1.345693 12 8 0 -1.022976 1.596107 -0.927111 13 8 0 2.514440 0.598290 -0.471403 14 8 0 -2.496864 0.201633 0.076795 15 6 0 -3.265169 1.350268 0.531888 16 1 0 -4.191574 0.889686 0.889765 17 1 0 -2.713728 1.842725 1.339863 18 1 0 -3.440672 2.042052 -0.298172 19 6 0 3.226657 1.720824 0.116708 20 1 0 3.466871 1.511550 1.164172 21 1 0 4.123611 1.790151 -0.506908 22 1 0 2.598731 2.614081 0.031229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527748 0.000000 3 C 2.110572 1.580292 0.000000 4 C 1.341977 2.111249 1.528578 0.000000 5 H 1.065043 2.339413 3.174077 2.245327 0.000000 6 H 2.225635 1.112713 2.253517 2.863568 2.838723 7 H 2.876855 2.255089 1.111671 2.234526 3.902254 8 H 2.242117 3.174138 2.343077 1.064079 2.906925 9 C 2.598412 1.504770 2.637994 3.280883 3.114872 10 C 3.235217 2.632970 1.507220 2.556455 4.236365 11 O 3.617989 3.263045 2.464025 3.041695 4.469246 12 O 3.727841 2.441617 3.213995 4.200144 4.317215 13 O 4.367137 3.532865 2.324111 3.616686 5.412651 14 O 2.738800 2.350387 3.603905 3.724818 2.788183 15 C 4.165968 3.710514 4.857415 5.075196 4.134713 16 H 4.494486 4.343105 5.569427 5.530125 4.199233 17 H 4.518302 4.090651 4.938908 5.195511 4.618248 18 H 4.791874 4.040522 5.257202 5.711698 4.833057 19 C 5.625864 4.790748 3.692708 4.876598 6.635532 20 H 5.813808 5.226052 4.038509 4.950791 6.783365 21 H 6.367332 5.486892 4.316285 5.552393 7.410262 22 H 5.856310 4.857474 4.071845 5.328406 6.810328 6 7 8 9 10 6 H 0.000000 7 H 2.433131 0.000000 8 H 3.883079 2.846733 0.000000 9 C 2.132775 3.424849 4.292339 0.000000 10 C 3.449130 2.162258 3.076105 2.961610 0.000000 11 O 4.248585 3.308732 3.422225 3.200256 1.205488 12 O 2.845589 3.837387 5.176420 1.207469 3.124687 13 O 4.050633 2.330850 4.043399 3.870556 1.376728 14 O 2.979792 4.510386 4.649086 1.373450 3.954914 15 C 4.273501 5.772545 5.946185 2.405179 4.891196 16 H 4.865661 6.507410 6.338751 3.248599 5.736828 17 H 4.830645 5.919136 5.971238 2.759515 4.649880 18 H 4.381793 6.042904 6.659561 2.634511 5.295436 19 C 5.364520 3.783055 5.200089 4.803004 2.410846 20 H 5.951524 4.285697 5.094604 5.244854 2.629203 21 H 5.906955 4.133918 5.824080 5.632091 3.252394 22 H 5.416951 4.287629 5.801905 4.541145 2.777453 11 12 13 14 15 11 O 0.000000 12 O 3.343250 0.000000 13 O 2.264799 3.703596 0.000000 14 O 3.888025 2.263787 5.056781 0.000000 15 C 4.586810 2.686363 5.914047 1.454910 0.000000 16 H 5.392261 3.720226 6.848965 2.001594 1.094731 17 H 4.108495 2.838773 5.671248 2.082199 1.095183 18 H 5.131275 2.537653 6.130075 2.102026 1.094699 19 C 2.694711 4.377726 1.453688 5.921843 6.515634 20 H 2.522151 4.953720 2.101493 6.201969 6.763591 21 H 3.722652 5.167357 2.002804 6.833359 7.474401 22 H 2.877101 3.882196 2.079220 5.638003 6.019403 16 17 18 19 20 16 H 0.000000 17 H 1.815186 0.000000 18 H 1.817414 1.803147 0.000000 19 C 7.504569 6.066229 6.687943 0.000000 20 H 7.688550 6.191959 7.080539 1.094843 0.000000 21 H 8.479613 7.082552 7.571354 1.094637 1.816985 22 H 7.058248 5.525372 6.075370 1.095219 1.803552 21 22 21 H 0.000000 22 H 1.814859 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072851 2.102912 -0.121923 2 6 0 -0.742471 0.963909 0.841163 3 6 0 0.762416 1.220506 0.432759 4 6 0 0.205684 2.327649 -0.462135 5 1 0 -2.031584 2.494332 -0.370795 6 1 0 -0.939581 1.203847 1.909670 7 1 0 1.381695 1.578215 1.283847 8 1 0 0.737657 2.990244 -1.102631 9 6 0 -1.319822 -0.394890 0.550190 10 6 0 1.470682 0.111836 -0.302714 11 8 0 1.235890 -0.384472 -1.375911 12 8 0 -0.924056 -1.469179 0.933930 13 8 0 2.547720 -0.267121 0.466545 14 8 0 -2.465754 -0.254140 -0.193715 15 6 0 -3.145340 -1.482220 -0.576789 16 1 0 -4.092478 -1.112830 -0.982890 17 1 0 -2.544690 -1.992408 -1.337284 18 1 0 -3.292192 -2.123186 0.298404 19 6 0 3.346133 -1.377567 -0.026057 20 1 0 3.594575 -1.227881 -1.081780 21 1 0 4.231910 -1.340614 0.616021 22 1 0 2.777699 -2.303234 0.113682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4170732 0.6929532 0.5476327 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 427.1491632574 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000003 -0.000025 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) = -0.207124894230 A.U. after 8 cycles NFock= 7 Conv=0.99D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000894 0.000001433 0.000004265 2 6 -0.000000017 0.000001335 -0.000001583 3 6 0.000000824 -0.000000966 -0.000000685 4 6 -0.000001380 -0.000001888 -0.000003674 5 1 -0.000000265 -0.000000694 -0.000002175 6 1 0.000000018 0.000000071 0.000000522 7 1 -0.000000222 0.000000297 0.000000172 8 1 0.000000532 0.000001401 0.000001721 9 6 -0.000000722 -0.000003262 0.000002088 10 6 0.000000155 0.000001473 0.000002534 11 8 0.000000171 -0.000000870 -0.000001895 12 8 0.000001794 0.000002120 -0.000001363 13 8 -0.000001063 -0.000001789 -0.000001364 14 8 0.000000731 -0.000000306 -0.000000108 15 6 -0.000001511 0.000001058 0.000000515 16 1 -0.000001264 -0.000000387 0.000000867 17 1 0.000000151 -0.000000268 -0.000001208 18 1 0.000001021 -0.000000060 0.000000254 19 6 -0.000000223 0.000001172 0.000000589 20 1 0.000000166 0.000000756 0.000000338 21 1 0.000000050 -0.000000824 -0.000000436 22 1 0.000000160 0.000000199 0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004265 RMS 0.000001319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002795 RMS 0.000000691 Search for a local minimum. Step number 41 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -4.35D-09 DEPred=-3.40D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.92D-03 DXMaxT set to 2.17D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00024 0.00033 0.00043 0.00182 0.00705 Eigenvalues --- 0.01143 0.01393 0.01481 0.01528 0.03346 Eigenvalues --- 0.03513 0.03709 0.04274 0.04441 0.05828 Eigenvalues --- 0.06705 0.07215 0.08680 0.09763 0.10339 Eigenvalues --- 0.10688 0.10916 0.10998 0.14214 0.15360 Eigenvalues --- 0.15585 0.15764 0.15968 0.16178 0.16352 Eigenvalues --- 0.16529 0.18988 0.19595 0.21511 0.22346 Eigenvalues --- 0.25432 0.25500 0.25977 0.26712 0.26966 Eigenvalues --- 0.30197 0.30770 0.32003 0.32954 0.33926 Eigenvalues --- 0.34074 0.34132 0.34373 0.34538 0.34713 Eigenvalues --- 0.37477 0.38067 0.38177 0.38645 0.41104 Eigenvalues --- 0.45831 0.49119 0.52180 0.86898 0.97176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.09269394D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.11286 -0.07654 -0.07013 0.03702 -0.00321 Iteration 1 RMS(Cart)= 0.00013104 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88703 0.00000 0.00000 0.00000 0.00000 2.88703 R2 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98632 0.00000 0.00001 0.00000 0.00000 2.98632 R5 2.10272 0.00000 0.00000 0.00000 -0.00001 2.10272 R6 2.84360 0.00000 0.00000 0.00000 0.00000 2.84360 R7 2.88859 0.00000 0.00000 0.00000 0.00000 2.88859 R8 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 R9 2.84823 0.00000 0.00000 0.00000 0.00000 2.84823 R10 2.01082 0.00000 0.00000 0.00000 0.00000 2.01082 R11 2.28179 0.00000 0.00000 0.00000 0.00000 2.28179 R12 2.59544 0.00000 0.00000 0.00000 0.00001 2.59545 R13 2.27804 0.00000 0.00000 0.00000 0.00000 2.27804 R14 2.60164 0.00000 0.00000 0.00000 0.00000 2.60164 R15 2.74707 0.00000 0.00000 0.00000 0.00000 2.74708 R16 2.74938 0.00000 -0.00001 0.00001 0.00000 2.74938 R17 2.06874 0.00000 0.00000 0.00001 0.00001 2.06875 R18 2.06960 0.00000 0.00000 0.00000 0.00000 2.06959 R19 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 R20 2.06895 0.00000 0.00001 0.00000 0.00000 2.06896 R21 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R22 2.06966 0.00000 0.00000 0.00000 0.00000 2.06966 A1 1.64952 0.00000 0.00000 0.00000 0.00000 1.64952 A2 2.23442 0.00000 -0.00001 0.00000 -0.00001 2.23440 A3 2.39918 0.00000 0.00001 0.00000 0.00001 2.39919 A4 1.49268 0.00000 0.00000 0.00000 0.00000 1.49268 A5 1.98918 0.00000 0.00000 0.00000 0.00000 1.98918 A6 2.05822 0.00000 0.00000 -0.00001 -0.00001 2.05821 A7 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A8 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 A9 1.88855 0.00000 0.00001 0.00000 0.00001 1.88856 A10 1.49279 0.00000 0.00000 0.00000 0.00000 1.49279 A11 1.96588 0.00000 0.00000 0.00000 0.00000 1.96587 A12 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 A13 2.00209 0.00000 0.00000 0.00000 0.00000 2.00209 A14 2.00231 0.00000 0.00000 0.00001 0.00001 2.00232 A15 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A16 1.64816 0.00000 0.00000 0.00000 0.00000 1.64816 A17 2.39378 0.00000 0.00000 0.00000 0.00000 2.39379 A18 2.24123 0.00000 0.00000 0.00000 -0.00001 2.24122 A19 2.23469 0.00000 0.00001 0.00000 0.00000 2.23469 A20 1.90956 0.00000 0.00000 0.00000 0.00000 1.90956 A21 2.13741 0.00000 0.00000 0.00000 0.00000 2.13741 A22 2.27278 0.00000 -0.00001 0.00000 -0.00001 2.27277 A23 1.87281 0.00000 0.00000 -0.00001 0.00000 1.87281 A24 2.13706 0.00000 0.00000 0.00001 0.00001 2.13707 A25 2.03823 0.00000 0.00000 0.00001 0.00001 2.03824 A26 2.03290 0.00000 0.00000 0.00000 0.00000 2.03290 A27 1.78951 0.00000 -0.00001 0.00001 0.00000 1.78952 A28 1.89639 0.00000 0.00003 -0.00001 0.00002 1.89641 A29 1.92452 0.00000 -0.00002 -0.00001 -0.00002 1.92449 A30 1.95422 0.00000 0.00000 0.00000 0.00000 1.95422 A31 1.95852 0.00000 0.00000 0.00001 0.00001 1.95853 A32 1.93475 0.00000 0.00000 -0.00001 -0.00001 1.93474 A33 1.92511 0.00000 0.00001 0.00001 0.00002 1.92513 A34 1.79249 0.00000 0.00000 0.00000 0.00000 1.79249 A35 1.89371 0.00000 0.00000 -0.00001 -0.00001 1.89370 A36 1.95775 0.00000 0.00000 0.00000 0.00000 1.95775 A37 1.93517 0.00000 -0.00001 0.00000 -0.00001 1.93516 A38 1.95377 0.00000 0.00001 0.00000 0.00001 1.95377 D1 -0.00709 0.00000 0.00000 0.00001 0.00001 -0.00708 D2 1.95822 0.00000 0.00000 0.00001 0.00001 1.95824 D3 -2.08200 0.00000 0.00001 0.00001 0.00002 -2.08198 D4 3.12346 0.00000 0.00002 0.00002 0.00005 3.12350 D5 -1.19441 0.00000 0.00002 0.00003 0.00005 -1.19436 D6 1.04855 0.00000 0.00003 0.00003 0.00005 1.04861 D7 0.00733 0.00000 0.00000 -0.00001 -0.00001 0.00732 D8 -3.14087 0.00000 -0.00002 -0.00003 -0.00005 -3.14092 D9 -3.12139 0.00000 -0.00002 -0.00003 -0.00005 -3.12145 D10 0.01359 0.00000 -0.00004 -0.00005 -0.00009 0.01350 D11 0.00623 0.00000 0.00000 -0.00001 -0.00001 0.00622 D12 2.01236 0.00000 0.00000 -0.00001 -0.00001 2.01235 D13 -2.01022 0.00000 0.00000 -0.00001 -0.00002 -2.01023 D14 -1.98548 0.00000 0.00000 -0.00001 -0.00001 -1.98550 D15 0.02066 0.00000 0.00000 -0.00001 -0.00001 0.02064 D16 2.28126 0.00000 0.00000 -0.00002 -0.00002 2.28124 D17 2.08789 0.00000 -0.00001 -0.00002 -0.00002 2.08786 D18 -2.18916 0.00000 -0.00001 -0.00002 -0.00002 -2.18918 D19 0.07145 0.00000 -0.00001 -0.00002 -0.00003 0.07141 D20 2.76045 0.00000 -0.00007 -0.00004 -0.00012 2.76034 D21 -0.44011 0.00000 -0.00007 -0.00004 -0.00011 -0.44022 D22 1.01217 0.00000 -0.00007 -0.00004 -0.00010 1.01206 D23 -2.18839 0.00000 -0.00006 -0.00004 -0.00010 -2.18849 D24 -1.23323 0.00000 -0.00007 -0.00004 -0.00011 -1.23334 D25 1.84939 0.00000 -0.00006 -0.00004 -0.00011 1.84928 D26 -0.00709 0.00000 0.00000 0.00001 0.00001 -0.00708 D27 3.14024 0.00000 0.00002 0.00003 0.00005 3.14029 D28 -1.97743 0.00000 0.00001 0.00001 0.00002 -1.97741 D29 1.16990 0.00000 0.00003 0.00003 0.00005 1.16995 D30 2.04794 0.00000 0.00000 0.00001 0.00001 2.04795 D31 -1.08792 0.00000 0.00002 0.00002 0.00004 -1.08787 D32 1.08850 0.00000 0.00008 0.00009 0.00017 1.08867 D33 -2.08830 0.00000 0.00007 0.00010 0.00017 -2.08814 D34 -0.62117 0.00000 0.00008 0.00009 0.00017 -0.62100 D35 2.48521 0.00000 0.00007 0.00010 0.00016 2.48538 D36 -2.91573 0.00000 0.00007 0.00009 0.00016 -2.91558 D37 0.19065 0.00000 0.00006 0.00009 0.00016 0.19080 D38 3.12946 0.00000 0.00001 0.00004 0.00004 3.12950 D39 -0.06718 0.00000 0.00001 0.00003 0.00005 -0.06713 D40 3.09288 0.00000 -0.00002 -0.00002 -0.00004 3.09284 D41 -0.08057 0.00000 -0.00003 -0.00001 -0.00004 -0.08061 D42 0.84578 0.00000 -0.00009 -0.00012 -0.00021 0.84557 D43 2.93538 0.00000 -0.00009 -0.00012 -0.00020 2.93517 D44 -1.27710 0.00000 -0.00008 -0.00012 -0.00020 -1.27730 D45 2.96777 0.00000 0.00039 -0.00002 0.00037 2.96814 D46 -1.24451 0.00000 0.00040 -0.00001 0.00038 -1.24413 D47 0.87920 0.00000 0.00040 -0.00003 0.00037 0.87957 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.503049D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5277 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.065 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5803 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1127 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5048 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5286 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1117 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5072 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0641 -DE/DX = 0.0 ! ! R11 R(9,12) 1.2075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3734 -DE/DX = 0.0 ! ! R13 R(10,11) 1.2055 -DE/DX = 0.0 ! ! R14 R(10,13) 1.3767 -DE/DX = 0.0 ! ! R15 R(13,19) 1.4537 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4549 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0947 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0952 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0947 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0948 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0946 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,4) 94.5104 -DE/DX = 0.0 ! ! A2 A(2,1,5) 128.0226 -DE/DX = 0.0 ! ! A3 A(4,1,5) 137.4629 -DE/DX = 0.0 ! ! A4 A(1,2,3) 85.5241 -DE/DX = 0.0 ! ! A5 A(1,2,6) 113.9714 -DE/DX = 0.0 ! ! A6 A(1,2,9) 117.9274 -DE/DX = 0.0 ! ! A7 A(3,2,6) 112.4481 -DE/DX = 0.0 ! ! A8 A(3,2,9) 117.5177 -DE/DX = 0.0 ! ! A9 A(6,2,9) 108.206 -DE/DX = 0.0 ! ! A10 A(2,3,4) 85.5303 -DE/DX = 0.0 ! ! A11 A(2,3,7) 112.6363 -DE/DX = 0.0 ! ! A12 A(2,3,10) 117.0112 -DE/DX = 0.0 ! ! A13 A(4,3,7) 114.7111 -DE/DX = 0.0 ! ! A14 A(4,3,10) 114.724 -DE/DX = 0.0 ! ! A15 A(7,3,10) 110.3954 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.4324 -DE/DX = 0.0 ! ! A17 A(1,4,8) 137.1538 -DE/DX = 0.0 ! ! A18 A(3,4,8) 128.4127 -DE/DX = 0.0 ! ! A19 A(2,9,12) 128.0382 -DE/DX = 0.0 ! ! A20 A(2,9,14) 109.4095 -DE/DX = 0.0 ! ! A21 A(12,9,14) 122.4646 -DE/DX = 0.0 ! ! A22 A(3,10,11) 130.2206 -DE/DX = 0.0 ! ! A23 A(3,10,13) 107.304 -DE/DX = 0.0 ! ! A24 A(11,10,13) 122.4447 -DE/DX = 0.0 ! ! A25 A(10,13,19) 116.782 -DE/DX = 0.0 ! ! A26 A(9,14,15) 116.4765 -DE/DX = 0.0 ! ! A27 A(14,15,16) 102.5316 -DE/DX = 0.0 ! ! A28 A(14,15,17) 108.6552 -DE/DX = 0.0 ! ! A29 A(14,15,18) 110.2667 -DE/DX = 0.0 ! ! A30 A(16,15,17) 111.9687 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.215 -DE/DX = 0.0 ! ! A32 A(17,15,18) 110.853 -DE/DX = 0.0 ! ! A33 A(13,19,20) 110.3009 -DE/DX = 0.0 ! ! A34 A(13,19,21) 102.7022 -DE/DX = 0.0 ! ! A35 A(13,19,22) 108.5015 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.1709 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.8768 -DE/DX = 0.0 ! ! A38 A(21,19,22) 111.9425 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.4064 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 112.1978 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -119.2896 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 178.961 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -68.4348 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) 60.0777 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.4201 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -179.9585 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.8427 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.7787 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.3567 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 115.3 -DE/DX = 0.0 ! ! D13 D(1,2,3,10) -115.1768 -DE/DX = 0.0 ! ! D14 D(6,2,3,4) -113.7598 -DE/DX = 0.0 ! ! D15 D(6,2,3,7) 1.1834 -DE/DX = 0.0 ! ! D16 D(6,2,3,10) 130.7067 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 119.6272 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -125.4296 -DE/DX = 0.0 ! ! D19 D(9,2,3,10) 4.0936 -DE/DX = 0.0 ! ! D20 D(1,2,9,12) 158.1623 -DE/DX = 0.0 ! ! D21 D(1,2,9,14) -25.2163 -DE/DX = 0.0 ! ! D22 D(3,2,9,12) 57.9929 -DE/DX = 0.0 ! ! D23 D(3,2,9,14) -125.3857 -DE/DX = 0.0 ! ! D24 D(6,2,9,12) -70.6591 -DE/DX = 0.0 ! ! D25 D(6,2,9,14) 105.9623 -DE/DX = 0.0 ! ! D26 D(2,3,4,1) -0.4061 -DE/DX = 0.0 ! ! D27 D(2,3,4,8) 179.9225 -DE/DX = 0.0 ! ! D28 D(7,3,4,1) -113.2983 -DE/DX = 0.0 ! ! D29 D(7,3,4,8) 67.0303 -DE/DX = 0.0 ! ! D30 D(10,3,4,1) 117.3384 -DE/DX = 0.0 ! ! D31 D(10,3,4,8) -62.3331 -DE/DX = 0.0 ! ! D32 D(2,3,10,11) 62.3665 -DE/DX = 0.0 ! ! D33 D(2,3,10,13) -119.651 -DE/DX = 0.0 ! ! D34 D(4,3,10,11) -35.5903 -DE/DX = 0.0 ! ! D35 D(4,3,10,13) 142.3922 -DE/DX = 0.0 ! ! D36 D(7,3,10,11) -167.0591 -DE/DX = 0.0 ! ! D37 D(7,3,10,13) 10.9233 -DE/DX = 0.0 ! ! D38 D(2,9,14,15) 179.3046 -DE/DX = 0.0 ! ! D39 D(12,9,14,15) -3.8491 -DE/DX = 0.0 ! ! D40 D(3,10,13,19) 177.2091 -DE/DX = 0.0 ! ! D41 D(11,10,13,19) -4.6163 -DE/DX = 0.0 ! ! D42 D(10,13,19,20) 48.4594 -DE/DX = 0.0 ! ! D43 D(10,13,19,21) 168.1846 -DE/DX = 0.0 ! ! D44 D(10,13,19,22) -73.1723 -DE/DX = 0.0 ! ! D45 D(9,14,15,16) 170.0405 -DE/DX = 0.0 ! ! D46 D(9,14,15,17) -71.3053 -DE/DX = 0.0 ! ! D47 D(9,14,15,18) 50.3744 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945116 -2.045371 -0.133152 2 6 0 -0.677125 -0.819642 -1.004807 3 6 0 0.834664 -1.004009 -0.583112 4 6 0 0.339856 -2.208216 0.217888 5 1 0 -1.878926 -2.517190 0.066106 6 1 0 -0.839290 -0.993711 -2.091790 7 1 0 1.491236 -1.256468 -1.443920 8 1 0 0.904970 -2.878635 0.820756 9 6 0 -1.350824 0.472628 -0.629971 10 6 0 1.452974 0.093020 0.245097 11 8 0 1.166710 0.492946 1.345693 12 8 0 -1.022976 1.596107 -0.927111 13 8 0 2.514440 0.598290 -0.471403 14 8 0 -2.496864 0.201633 0.076795 15 6 0 -3.265169 1.350268 0.531888 16 1 0 -4.191574 0.889686 0.889765 17 1 0 -2.713728 1.842725 1.339863 18 1 0 -3.440672 2.042052 -0.298172 19 6 0 3.226657 1.720824 0.116708 20 1 0 3.466871 1.511550 1.164172 21 1 0 4.123611 1.790151 -0.506908 22 1 0 2.598731 2.614081 0.031229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527748 0.000000 3 C 2.110572 1.580292 0.000000 4 C 1.341977 2.111249 1.528578 0.000000 5 H 1.065043 2.339413 3.174077 2.245327 0.000000 6 H 2.225635 1.112713 2.253517 2.863568 2.838723 7 H 2.876855 2.255089 1.111671 2.234526 3.902254 8 H 2.242117 3.174138 2.343077 1.064079 2.906925 9 C 2.598412 1.504770 2.637994 3.280883 3.114872 10 C 3.235217 2.632970 1.507220 2.556455 4.236365 11 O 3.617989 3.263045 2.464025 3.041695 4.469246 12 O 3.727841 2.441617 3.213995 4.200144 4.317215 13 O 4.367137 3.532865 2.324111 3.616686 5.412651 14 O 2.738800 2.350387 3.603905 3.724818 2.788183 15 C 4.165968 3.710514 4.857415 5.075196 4.134713 16 H 4.494486 4.343105 5.569427 5.530125 4.199233 17 H 4.518302 4.090651 4.938908 5.195511 4.618248 18 H 4.791874 4.040522 5.257202 5.711698 4.833057 19 C 5.625864 4.790748 3.692708 4.876598 6.635532 20 H 5.813808 5.226052 4.038509 4.950791 6.783365 21 H 6.367332 5.486892 4.316285 5.552393 7.410262 22 H 5.856310 4.857474 4.071845 5.328406 6.810328 6 7 8 9 10 6 H 0.000000 7 H 2.433131 0.000000 8 H 3.883079 2.846733 0.000000 9 C 2.132775 3.424849 4.292339 0.000000 10 C 3.449130 2.162258 3.076105 2.961610 0.000000 11 O 4.248585 3.308732 3.422225 3.200256 1.205488 12 O 2.845589 3.837387 5.176420 1.207469 3.124687 13 O 4.050633 2.330850 4.043399 3.870556 1.376728 14 O 2.979792 4.510386 4.649086 1.373450 3.954914 15 C 4.273501 5.772545 5.946185 2.405179 4.891196 16 H 4.865661 6.507410 6.338751 3.248599 5.736828 17 H 4.830645 5.919136 5.971238 2.759515 4.649880 18 H 4.381793 6.042904 6.659561 2.634511 5.295436 19 C 5.364520 3.783055 5.200089 4.803004 2.410846 20 H 5.951524 4.285697 5.094604 5.244854 2.629203 21 H 5.906955 4.133918 5.824080 5.632091 3.252394 22 H 5.416951 4.287629 5.801905 4.541145 2.777453 11 12 13 14 15 11 O 0.000000 12 O 3.343250 0.000000 13 O 2.264799 3.703596 0.000000 14 O 3.888025 2.263787 5.056781 0.000000 15 C 4.586810 2.686363 5.914047 1.454910 0.000000 16 H 5.392261 3.720226 6.848965 2.001594 1.094731 17 H 4.108495 2.838773 5.671248 2.082199 1.095183 18 H 5.131275 2.537653 6.130075 2.102026 1.094699 19 C 2.694711 4.377726 1.453688 5.921843 6.515634 20 H 2.522151 4.953720 2.101493 6.201969 6.763591 21 H 3.722652 5.167357 2.002804 6.833359 7.474401 22 H 2.877101 3.882196 2.079220 5.638003 6.019403 16 17 18 19 20 16 H 0.000000 17 H 1.815186 0.000000 18 H 1.817414 1.803147 0.000000 19 C 7.504569 6.066229 6.687943 0.000000 20 H 7.688550 6.191959 7.080539 1.094843 0.000000 21 H 8.479613 7.082552 7.571354 1.094637 1.816985 22 H 7.058248 5.525372 6.075370 1.095219 1.803552 21 22 21 H 0.000000 22 H 1.814859 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072851 2.102912 -0.121923 2 6 0 -0.742471 0.963909 0.841163 3 6 0 0.762416 1.220506 0.432759 4 6 0 0.205684 2.327649 -0.462135 5 1 0 -2.031584 2.494332 -0.370795 6 1 0 -0.939581 1.203847 1.909670 7 1 0 1.381695 1.578215 1.283847 8 1 0 0.737657 2.990244 -1.102631 9 6 0 -1.319822 -0.394890 0.550190 10 6 0 1.470682 0.111836 -0.302714 11 8 0 1.235890 -0.384472 -1.375911 12 8 0 -0.924056 -1.469179 0.933930 13 8 0 2.547720 -0.267121 0.466545 14 8 0 -2.465754 -0.254140 -0.193715 15 6 0 -3.145340 -1.482220 -0.576789 16 1 0 -4.092478 -1.112830 -0.982890 17 1 0 -2.544690 -1.992408 -1.337284 18 1 0 -3.292192 -2.123186 0.298404 19 6 0 3.346133 -1.377567 -0.026057 20 1 0 3.594575 -1.227881 -1.081780 21 1 0 4.231910 -1.340614 0.616021 22 1 0 2.777699 -2.303234 0.113682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4170732 0.6929532 0.5476327 ********************************************************************** 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 -- -1.18936 -1.18208 -1.14761 -1.12496 -1.12260 Alpha occ. eigenvalues -- -0.98329 -0.96844 -0.88966 -0.87806 -0.77856 Alpha occ. eigenvalues -- -0.76803 -0.69367 -0.67123 -0.64961 -0.63229 Alpha occ. eigenvalues -- -0.61768 -0.61095 -0.59617 -0.58202 -0.54507 Alpha occ. eigenvalues -- -0.54339 -0.52869 -0.51948 -0.50986 -0.48550 Alpha occ. eigenvalues -- -0.47926 -0.47413 -0.45612 -0.42029 -0.41794 Alpha occ. eigenvalues -- -0.41644 -0.40422 -0.38711 Alpha virt. eigenvalues -- 0.01063 0.01280 0.02363 0.04004 0.04639 Alpha virt. eigenvalues -- 0.08368 0.09290 0.10411 0.11092 0.12330 Alpha virt. eigenvalues -- 0.12744 0.13627 0.16037 0.16755 0.17878 Alpha virt. eigenvalues -- 0.18552 0.19088 0.19206 0.19321 0.19436 Alpha virt. eigenvalues -- 0.19578 0.20763 0.20878 0.20999 0.21086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18936 -1.18208 -1.14761 -1.12496 -1.12260 1 1 C 1S 0.10431 0.03406 0.39657 -0.05249 0.01567 2 1PX 0.04838 0.02142 0.16270 -0.04133 0.00506 3 1PY -0.03584 -0.00025 -0.07537 -0.00140 -0.00545 4 1PZ 0.01479 -0.00113 0.04737 -0.00495 0.00582 5 2 C 1S 0.18111 -0.02159 0.39930 -0.05878 0.02784 6 1PX 0.01549 0.03464 0.06505 -0.06038 0.00503 7 1PY -0.04654 0.06723 0.10105 -0.01875 0.00291 8 1PZ -0.03766 -0.01508 -0.10262 -0.00874 -0.00302 9 3 C 1S 0.17455 0.08131 0.37502 -0.10575 0.06963 10 1PX -0.02854 0.02054 -0.14839 0.01971 0.03885 11 1PY -0.04060 -0.02733 0.07006 -0.00388 -0.02140 12 1PZ -0.04651 -0.04705 -0.02849 -0.00177 0.01986 13 4 C 1S 0.11150 0.05159 0.38453 -0.07742 0.01228 14 1PX -0.01579 0.00082 -0.09641 0.00995 -0.00019 15 1PY -0.05172 -0.02253 -0.11391 0.02216 -0.00435 16 1PZ 0.03171 0.00911 0.11346 -0.02478 0.01074 17 5 H 1S 0.02416 0.00695 0.10298 -0.00673 0.00436 18 6 H 1S 0.06112 -0.01443 0.13352 -0.02616 0.01154 19 7 H 1S 0.05063 0.02219 0.12515 -0.04207 0.04762 20 8 H 1S 0.02794 0.01620 0.09667 -0.02098 0.00228 21 9 C 1S 0.37662 -0.33715 0.05089 0.06475 0.01691 22 1PX 0.04386 -0.01405 -0.01560 -0.27511 -0.03798 23 1PY -0.15263 0.20490 0.19190 0.11626 0.02775 24 1PZ 0.03824 -0.04498 -0.04567 -0.18733 -0.02560 25 10 C 1S 0.35440 0.34864 -0.03310 -0.01943 0.09840 26 1PX -0.03132 0.00105 -0.08151 -0.01290 0.23063 27 1PY -0.07577 -0.10078 0.13240 -0.03046 -0.00748 28 1PZ -0.14309 -0.17270 0.10314 -0.07199 0.28154 29 11 O 1S 0.42487 0.46602 -0.19672 0.09607 -0.33528 30 1PX 0.04370 0.05756 -0.04306 0.00576 0.03228 31 1PY 0.09213 0.09359 -0.00572 0.00965 -0.06235 32 1PZ 0.20509 0.21253 -0.06322 0.01895 -0.05601 33 12 O 1S 0.43686 -0.46539 -0.21091 -0.30436 -0.05072 34 1PX -0.07962 0.09196 0.02901 -0.02780 -0.00251 35 1PY 0.21035 -0.20346 -0.03962 -0.09131 -0.01210 36 1PZ -0.07967 0.07883 0.01954 -0.00612 0.00064 37 13 O 1S 0.13999 0.17032 -0.14535 -0.08062 0.75546 38 1PX -0.06165 -0.05625 -0.00878 0.01762 -0.05992 39 1PY -0.00769 -0.01726 0.04787 -0.00606 -0.05926 40 1PZ -0.08261 -0.09552 0.05642 0.00911 -0.14422 41 14 O 1S 0.17189 -0.18499 0.08463 0.75301 0.11217 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0.25786 22 1PX -0.03353 0.04377 0.13196 -0.03958 -0.07045 23 1PY 0.15868 -0.17090 0.17822 -0.07399 0.03796 24 1PZ -0.01477 0.03294 0.08481 -0.04644 -0.06908 25 10 C 1S -0.27033 -0.19376 0.03310 0.15657 0.21498 26 1PX -0.00652 -0.01992 -0.07375 -0.13511 0.04056 27 1PY -0.12640 -0.04673 0.02375 0.17412 0.02750 28 1PZ -0.15753 -0.12144 0.02921 0.05423 0.04599 29 11 O 1S 0.12993 0.08275 -0.03078 -0.14069 -0.21210 30 1PX 0.00511 0.00074 -0.02122 -0.02906 0.04795 31 1PY -0.04768 -0.02306 0.00227 0.06366 0.05686 32 1PZ -0.05042 -0.04562 0.01597 0.04059 0.12436 33 12 O 1S -0.09981 0.15123 -0.16763 0.03958 -0.22343 34 1PX -0.00625 0.00168 0.03307 0.00016 -0.08844 35 1PY 0.05682 -0.06233 0.07283 -0.02883 0.12237 36 1PZ -0.00122 0.00400 0.02117 -0.01121 -0.08351 37 13 O 1S 0.00261 -0.02520 -0.10121 -0.26466 -0.17566 38 1PX 0.23921 0.20483 0.02917 0.05869 -0.15195 39 1PY -0.22023 -0.17569 -0.04510 -0.06075 0.06143 40 1PZ 0.00054 0.00239 0.00612 -0.01462 -0.11678 41 14 O 1S -0.00123 -0.05611 -0.21035 0.14152 -0.25622 42 1PX 0.19173 -0.22135 -0.07414 0.02843 0.24263 43 1PY 0.15513 -0.16568 -0.07291 0.02416 -0.01045 44 1PZ 0.12000 -0.13764 -0.03998 0.01040 0.14457 45 15 C 1S -0.31818 0.38143 0.38510 -0.20828 0.15773 46 1PX 0.00193 -0.01335 -0.06029 0.03891 -0.03066 47 1PY -0.03345 0.02193 -0.07375 0.05538 -0.19906 48 1PZ 0.00262 -0.00896 -0.03422 0.02039 -0.01473 49 16 H 1S -0.14783 0.18091 0.19726 -0.10797 0.05648 50 17 H 1S -0.13282 0.16299 0.18692 -0.10435 0.12306 51 18 H 1S -0.13044 0.16071 0.18541 -0.10576 0.13535 52 19 C 1S 0.37251 0.33312 0.16589 0.40960 0.11010 53 1PX -0.00369 0.00657 0.02705 0.08110 0.03736 54 1PY 0.02723 0.01447 -0.03589 -0.09769 -0.09758 55 1PZ 0.02958 0.02230 -0.00714 -0.03243 -0.08743 56 20 H 1S 0.15253 0.13903 0.07872 0.20378 0.09570 57 21 H 1S 0.17250 0.15761 0.08460 0.21134 0.03928 58 22 H 1S 0.15539 0.14074 0.08310 0.20486 0.08082 11 12 13 14 15 O O O O O Eigenvalues -- -0.76803 -0.69367 -0.67123 -0.64961 -0.63229 1 1 C 1S 0.33102 -0.19061 -0.02846 0.15441 0.05053 2 1PX -0.20218 0.15931 0.03268 -0.31226 0.03635 3 1PY -0.00621 0.03546 0.03594 0.20013 0.08750 4 1PZ 0.04482 -0.02342 0.12141 -0.10012 -0.09289 5 2 C 1S 0.08783 0.16223 0.02184 -0.04374 -0.08590 6 1PX -0.07318 -0.07210 0.00150 -0.14517 0.16069 7 1PY 0.15601 -0.15563 0.21465 -0.10321 -0.10999 8 1PZ -0.01381 0.20734 0.19710 0.19097 -0.09504 9 3 C 1S -0.12693 -0.19099 0.05367 0.09687 0.04861 10 1PX 0.01836 -0.05955 0.06153 0.32051 -0.03048 11 1PY -0.18240 0.06028 0.24180 -0.03475 -0.02747 12 1PZ 0.03553 -0.03436 0.26268 0.11339 0.17607 13 4 C 1S -0.27979 0.29000 0.00096 0.02028 -0.02109 14 1PX -0.22208 0.12614 0.04034 0.07258 -0.13177 15 1PY -0.02270 0.18833 0.05875 0.18401 0.02475 16 1PZ 0.03346 -0.15943 0.11808 -0.12853 0.02890 17 5 H 1S 0.25569 -0.16870 -0.04286 0.32103 0.03811 18 6 H 1S 0.06146 0.18363 0.15903 0.10598 -0.13541 19 7 H 1S -0.07225 -0.11071 0.21946 0.21708 0.09374 20 8 H 1S -0.21705 0.31362 -0.00761 0.15722 -0.05555 21 9 C 1S -0.19019 0.01128 -0.03829 0.03927 0.11280 22 1PX 0.04231 0.15463 -0.25757 -0.00610 0.24273 23 1PY -0.01865 0.14135 -0.11480 0.06423 -0.09761 24 1PZ 0.03356 0.20654 0.00122 0.19059 -0.08177 25 10 C 1S 0.22497 0.03570 -0.09606 -0.02845 -0.10297 26 1PX 0.05857 0.15654 0.29815 -0.04046 0.02240 27 1PY -0.04921 -0.12808 -0.12152 0.20365 -0.15724 28 1PZ 0.07905 -0.01693 0.02717 0.05328 0.18188 29 11 O 1S -0.19761 -0.10111 0.14482 0.20140 0.21453 30 1PX 0.06562 0.12529 0.19622 -0.07560 -0.05863 31 1PY 0.01308 -0.03937 -0.16004 0.04509 -0.27568 32 1PZ 0.14993 0.07841 -0.13256 -0.20644 -0.14286 33 12 O 1S 0.19728 0.00050 0.00977 -0.03729 -0.27169 34 1PX 0.06818 0.10553 -0.19213 -0.02327 0.07196 35 1PY -0.11014 0.09231 -0.09433 0.09857 0.30442 36 1PZ 0.05731 0.14343 0.00997 0.14185 -0.21392 37 13 O 1S -0.21891 -0.11272 -0.11737 0.08661 -0.01129 38 1PX -0.22152 -0.15982 -0.21101 0.08819 -0.25306 39 1PY 0.06569 0.02705 0.14867 0.16545 0.01606 40 1PZ -0.13717 -0.17202 -0.17326 0.18147 0.07394 41 14 O 1S 0.14755 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-0.04574 0.02097 0.01386 -0.04199 -0.00830 2 1PX -0.01764 0.00316 -0.20290 0.13793 0.05906 3 1PY -0.09810 -0.06082 0.10927 -0.06933 0.14769 4 1PZ -0.01148 0.02146 0.03647 0.06214 -0.17620 5 2 C 1S 0.02185 -0.02041 0.07278 0.14499 0.02394 6 1PX -0.06547 -0.02928 -0.01255 -0.04578 0.23867 7 1PY -0.09572 -0.01014 0.06827 0.11154 -0.18624 8 1PZ -0.16837 -0.10247 0.22549 0.12066 0.02524 9 3 C 1S 0.00052 0.00313 0.02115 -0.17524 0.03707 10 1PX 0.03214 0.01451 0.08462 -0.07161 -0.10267 11 1PY 0.01683 0.10348 0.04617 -0.19025 -0.23260 12 1PZ -0.01544 -0.07576 0.15509 -0.15843 0.20564 13 4 C 1S 0.03578 -0.05416 0.02133 0.04132 -0.00051 14 1PX 0.08317 -0.00661 0.14936 -0.04788 -0.17894 15 1PY 0.00580 -0.12276 0.19280 0.04928 0.14059 16 1PZ -0.06002 0.08527 -0.08420 -0.10600 -0.12184 17 5 H 1S -0.03182 -0.00918 0.15102 -0.13883 0.02338 18 6 H 1S -0.10194 -0.07502 0.19759 0.17195 -0.02782 19 7 H 1S 0.01193 -0.01105 0.13065 -0.22565 0.03654 20 8 H 1S 0.07302 -0.11494 0.17760 0.07095 0.04957 21 9 C 1S -0.03539 0.06458 -0.03494 -0.07254 -0.03212 22 1PX 0.08816 0.12208 0.06887 -0.04043 0.06215 23 1PY 0.21094 -0.03185 -0.06094 -0.05681 0.08213 24 1PZ -0.19586 -0.01002 -0.19832 -0.05689 -0.07732 25 10 C 1S -0.07460 -0.02486 0.03751 0.05492 -0.00552 26 1PX 0.08827 0.25151 -0.02886 -0.04235 -0.11082 27 1PY 0.02502 0.23069 -0.04264 0.12368 -0.11276 28 1PZ 0.09046 -0.17531 -0.10670 0.07800 0.09469 29 11 O 1S 0.18765 -0.00027 -0.16109 0.08940 0.01798 30 1PX 0.00352 0.23963 0.04855 -0.12465 -0.13629 31 1PY -0.10782 0.21310 0.08180 0.07976 -0.20368 32 1PZ -0.21479 -0.16992 0.19351 -0.10406 0.08019 33 12 O 1S 0.30315 -0.12080 0.00734 0.02329 0.08785 34 1PX 0.27003 0.02125 0.07761 -0.05121 0.17133 35 1PY -0.27754 0.17040 -0.07263 -0.12734 -0.15477 36 1PZ -0.00287 -0.08270 -0.19801 -0.05846 -0.02653 37 13 O 1S 0.02250 -0.00885 -0.05342 0.13629 -0.03219 38 1PX -0.11361 0.26523 0.13372 -0.08374 0.12581 39 1PY 0.16333 0.32410 -0.15743 0.32928 0.03208 40 1PZ 0.02188 -0.27117 -0.07524 0.24068 -0.13159 41 14 O 1S 0.10371 -0.00540 -0.03528 -0.08852 0.01356 42 1PX 0.22292 -0.04926 0.24351 0.06456 0.01186 43 1PY 0.36034 -0.06957 -0.11673 -0.28290 -0.04769 44 1PZ -0.16935 -0.15759 -0.29120 -0.05822 0.09884 45 15 C 1S 0.07415 -0.01880 -0.01043 -0.02907 0.00592 46 1PX -0.09318 0.04651 0.29165 0.28694 0.03933 47 1PY -0.16752 0.12167 -0.04343 -0.00110 -0.11714 48 1PZ -0.28021 -0.08148 -0.24877 0.05485 0.27100 49 16 H 1S 0.12619 0.01035 -0.12326 -0.20204 -0.12283 50 17 H 1S 0.18506 0.00560 0.22690 0.06251 -0.07559 51 18 H 1S -0.03256 -0.10499 -0.14706 -0.01232 0.19732 52 19 C 1S 0.03507 -0.00155 -0.03470 0.05231 -0.00577 53 1PX 0.07396 0.22046 -0.08203 0.30963 0.17164 54 1PY -0.10507 0.24517 0.13647 -0.15803 0.31311 55 1PZ -0.09119 -0.23057 0.05594 0.06654 -0.22768 56 20 H 1S 0.07955 0.20072 -0.05593 0.01898 0.20508 57 21 H 1S 0.02131 0.03233 -0.03900 0.22497 0.00747 58 22 H 1S 0.04520 -0.22888 -0.06280 0.01860 -0.27014 21 22 23 24 25 O O O O O Eigenvalues -- -0.54339 -0.52869 -0.51948 -0.50986 -0.48550 1 1 C 1S -0.00917 0.00955 0.00991 0.01200 0.00249 2 1PX 0.28129 0.15355 0.09626 -0.17543 0.01862 3 1PY 0.14975 0.11841 0.08128 -0.15732 -0.05407 4 1PZ -0.04232 -0.16376 -0.12201 0.09071 -0.07555 5 2 C 1S -0.08158 -0.05937 -0.01582 -0.02337 0.07450 6 1PX 0.07949 0.03954 0.02749 -0.12170 0.04972 7 1PY 0.01834 -0.13949 -0.22155 -0.03372 -0.10319 8 1PZ 0.14716 0.10861 -0.05136 -0.27120 -0.12375 9 3 C 1S -0.05701 0.03603 0.00295 0.03942 0.03912 10 1PX 0.01428 0.02446 0.04915 0.00722 -0.00638 11 1PY 0.03964 -0.11802 0.07831 0.22411 -0.17103 12 1PZ 0.23179 -0.04807 0.15406 -0.03715 0.09339 13 4 C 1S 0.00703 -0.00199 -0.00896 0.01103 -0.01673 14 1PX -0.29067 -0.23291 -0.15716 0.25045 -0.06115 15 1PY 0.06663 -0.07869 -0.00212 -0.08495 0.06240 16 1PZ 0.11939 0.02726 0.04549 0.05571 -0.14624 17 5 H 1S -0.13919 -0.03642 -0.01762 0.06675 -0.01851 18 6 H 1S 0.04996 0.01816 -0.08443 -0.19639 -0.07292 19 7 H 1S 0.11387 -0.02974 0.12539 0.05631 0.02539 20 8 H 1S -0.12439 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0.000000 0.000000 0.000000 0.000000 6.501486 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.431401 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.419288 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.178091 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843260 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847148 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848998 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.177179 0.000000 0.000000 0.000000 20 H 0.000000 0.849001 0.000000 0.000000 21 H 0.000000 0.000000 0.844153 0.000000 22 H 0.000000 0.000000 0.000000 0.847795 Mulliken charges: 1 1 C -0.106532 2 C -0.214821 3 C -0.209646 4 C -0.144545 5 H 0.172014 6 H 0.184796 7 H 0.188058 8 H 0.170449 9 C 0.618459 10 C 0.619288 11 O -0.489718 12 O -0.501486 13 O -0.431401 14 O -0.419288 15 C -0.178091 16 H 0.156740 17 H 0.152852 18 H 0.151002 19 C -0.177179 20 H 0.150999 21 H 0.155847 22 H 0.152205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065482 2 C -0.030025 3 C -0.021588 4 C 0.025904 9 C 0.618459 10 C 0.619288 11 O -0.489718 12 O -0.501486 13 O -0.431401 14 O -0.419288 15 C 0.282504 19 C 0.281872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4160 Y= 1.5397 Z= 0.7296 Tot= 1.7539 N-N= 4.271491632574D+02 E-N=-7.697016232970D+02 KE=-3.966342518905D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189362 -1.007566 2 O -1.182080 -0.976363 3 O -1.147610 -1.100920 4 O -1.124958 -0.926386 5 O -1.122602 -0.920168 6 O -0.983287 -0.923995 7 O -0.968437 -0.911286 8 O -0.889663 -0.875045 9 O -0.878055 -0.863705 10 O -0.778557 -0.706914 11 O -0.768030 -0.716676 12 O -0.693673 -0.642481 13 O -0.671232 -0.578372 14 O -0.649613 -0.597776 15 O -0.632292 -0.517995 16 O -0.617684 -0.493059 17 O -0.610949 -0.511656 18 O -0.596173 -0.526607 19 O -0.582022 -0.513181 20 O -0.545069 -0.502752 21 O -0.543392 -0.487677 22 O -0.528689 -0.466680 23 O -0.519482 -0.461339 24 O -0.509855 -0.447986 25 O -0.485500 -0.410568 26 O -0.479260 -0.405433 27 O -0.474126 -0.406008 28 O -0.456116 -0.428183 29 O -0.420292 -0.304248 30 O -0.417938 -0.288135 31 O -0.416442 -0.284449 32 O -0.404217 -0.265949 33 O -0.387106 -0.362155 34 V 0.010631 -0.284152 35 V 0.012803 -0.229256 36 V 0.023632 -0.210837 37 V 0.040040 -0.204162 38 V 0.046394 -0.201488 39 V 0.083677 -0.222168 40 V 0.092901 -0.215347 41 V 0.104112 -0.193405 42 V 0.110922 -0.178098 43 V 0.123303 -0.155377 44 V 0.127437 -0.112433 45 V 0.136273 -0.162978 46 V 0.160374 -0.127623 47 V 0.167547 -0.076900 48 V 0.178779 -0.246763 49 V 0.185522 -0.242399 50 V 0.190878 -0.230674 51 V 0.192057 -0.249783 52 V 0.193208 -0.231161 53 V 0.194359 -0.248866 54 V 0.195779 -0.224624 55 V 0.207632 -0.269277 56 V 0.208783 -0.248182 57 V 0.209991 -0.266875 58 V 0.210859 -0.230160 Total kinetic energy from orbitals=-3.966342518905D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C8H10O4|FD915|09-Mar-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.9451163129,-2.0453708911,-0.133 1518772|C,-0.6771245014,-0.8196416428,-1.0048066027|C,0.8346637294,-1. 0040091501,-0.5831119204|C,0.3398563405,-2.2082162534,0.2178876609|H,- 1.8789255989,-2.5171899744,0.0661064901|H,-0.8392900092,-0.9937106083, -2.0917900706|H,1.4912360136,-1.2564678573,-1.4439200634|H,0.904969762 7,-2.8786345363,0.82075574|C,-1.3508241912,0.4726280823,-0.6299714568| C,1.45297408,0.0930201661,0.2450969118|O,1.1667095851,0.4929464084,1.3 456930819|O,-1.0229760999,1.5961071954,-0.9271105466|O,2.5144403198,0. 5982898681,-0.4714032717|O,-2.4968644603,0.2016332637,0.0767946193|C,- 3.2651692985,1.3502680281,0.5318879722|H,-4.1915740335,0.8896862415,0. 8897645173|H,-2.7137280535,1.8427252435,1.3398631258|H,-3.440672101,2. 0420519563,-0.2981718945|C,3.2266565329,1.7208238121,0.1167075267|H,3. 4668713294,1.5115495213,1.1641717838|H,4.123611144,1.7901509144,-0.506 9084836|H,2.5987312229,2.6140808124,0.0312293576||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.2071249|RMSD=9.942e-009|RMSF=1.319e-006|Dipole=-0 .1170233,-0.592816,-0.3331781|PG=C01 [X(C8H10O4)]||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 10:47:24 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9451163129,-2.0453708911,-0.1331518772 C,0,-0.6771245014,-0.8196416428,-1.0048066027 C,0,0.8346637294,-1.0040091501,-0.5831119204 C,0,0.3398563405,-2.2082162534,0.2178876609 H,0,-1.8789255989,-2.5171899744,0.0661064901 H,0,-0.8392900092,-0.9937106083,-2.0917900706 H,0,1.4912360136,-1.2564678573,-1.4439200634 H,0,0.9049697627,-2.8786345363,0.82075574 C,0,-1.3508241912,0.4726280823,-0.6299714568 C,0,1.45297408,0.0930201661,0.2450969118 O,0,1.1667095851,0.4929464084,1.3456930819 O,0,-1.0229760999,1.5961071954,-0.9271105466 O,0,2.5144403198,0.5982898681,-0.4714032717 O,0,-2.4968644603,0.2016332637,0.0767946193 C,0,-3.2651692985,1.3502680281,0.5318879722 H,0,-4.1915740335,0.8896862415,0.8897645173 H,0,-2.7137280535,1.8427252435,1.3398631258 H,0,-3.440672101,2.0420519563,-0.2981718945 C,0,3.2266565329,1.7208238121,0.1167075267 H,0,3.4668713294,1.5115495213,1.1641717838 H,0,4.123611144,1.7901509144,-0.5069084836 H,0,2.5987312229,2.6140808124,0.0312293576 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5277 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.065 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5803 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1127 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.5048 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5286 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1117 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5072 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0641 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.2075 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3734 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.2055 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.3767 calculate D2E/DX2 analytically ! ! R15 R(13,19) 1.4537 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4549 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0952 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0947 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0948 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0946 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 94.5104 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 128.0226 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 137.4629 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 85.5241 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 113.9714 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 117.9274 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 112.4481 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 117.5177 calculate D2E/DX2 analytically ! ! A9 A(6,2,9) 108.206 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 85.5303 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 112.6363 calculate D2E/DX2 analytically ! ! A12 A(2,3,10) 117.0112 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 114.7111 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 114.724 calculate D2E/DX2 analytically ! ! A15 A(7,3,10) 110.3954 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 94.4324 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 137.1538 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 128.4127 calculate D2E/DX2 analytically ! ! A19 A(2,9,12) 128.0382 calculate D2E/DX2 analytically ! ! A20 A(2,9,14) 109.4095 calculate D2E/DX2 analytically ! ! A21 A(12,9,14) 122.4646 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 130.2206 calculate D2E/DX2 analytically ! ! A23 A(3,10,13) 107.304 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 122.4447 calculate D2E/DX2 analytically ! ! A25 A(10,13,19) 116.782 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 116.4765 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 102.5316 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 108.6552 calculate D2E/DX2 analytically ! ! A29 A(14,15,18) 110.2667 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 111.9687 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 112.215 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 110.853 calculate D2E/DX2 analytically ! ! A33 A(13,19,20) 110.3009 calculate D2E/DX2 analytically ! ! A34 A(13,19,21) 102.7022 calculate D2E/DX2 analytically ! ! A35 A(13,19,22) 108.5015 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 112.1709 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.8768 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 111.9425 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.4064 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 112.1978 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) -119.2896 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) 178.961 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -68.4348 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,9) 60.0777 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.4201 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -179.9585 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -178.8427 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.7787 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.3567 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 115.3 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,10) -115.1768 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,4) -113.7598 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,7) 1.1834 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,10) 130.7067 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) 119.6272 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) -125.4296 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,10) 4.0936 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,12) 158.1623 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,14) -25.2163 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,12) 57.9929 calculate D2E/DX2 analytically ! ! D23 D(3,2,9,14) -125.3857 calculate D2E/DX2 analytically ! ! D24 D(6,2,9,12) -70.6591 calculate D2E/DX2 analytically ! ! D25 D(6,2,9,14) 105.9623 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,1) -0.4061 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,8) 179.9225 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,1) -113.2983 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,8) 67.0303 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,1) 117.3384 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,8) -62.3331 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,11) 62.3665 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,13) -119.651 calculate D2E/DX2 analytically ! ! D34 D(4,3,10,11) -35.5903 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,13) 142.3922 calculate D2E/DX2 analytically ! ! D36 D(7,3,10,11) -167.0591 calculate D2E/DX2 analytically ! ! D37 D(7,3,10,13) 10.9233 calculate D2E/DX2 analytically ! ! D38 D(2,9,14,15) 179.3046 calculate D2E/DX2 analytically ! ! D39 D(12,9,14,15) -3.8491 calculate D2E/DX2 analytically ! ! D40 D(3,10,13,19) 177.2091 calculate D2E/DX2 analytically ! ! D41 D(11,10,13,19) -4.6163 calculate D2E/DX2 analytically ! ! D42 D(10,13,19,20) 48.4594 calculate D2E/DX2 analytically ! ! D43 D(10,13,19,21) 168.1846 calculate D2E/DX2 analytically ! ! D44 D(10,13,19,22) -73.1723 calculate D2E/DX2 analytically ! ! D45 D(9,14,15,16) 170.0405 calculate D2E/DX2 analytically ! ! D46 D(9,14,15,17) -71.3053 calculate D2E/DX2 analytically ! ! D47 D(9,14,15,18) 50.3744 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 -0.945116 -2.045371 -0.133152 2 6 0 -0.677125 -0.819642 -1.004807 3 6 0 0.834664 -1.004009 -0.583112 4 6 0 0.339856 -2.208216 0.217888 5 1 0 -1.878926 -2.517190 0.066106 6 1 0 -0.839290 -0.993711 -2.091790 7 1 0 1.491236 -1.256468 -1.443920 8 1 0 0.904970 -2.878635 0.820756 9 6 0 -1.350824 0.472628 -0.629971 10 6 0 1.452974 0.093020 0.245097 11 8 0 1.166710 0.492946 1.345693 12 8 0 -1.022976 1.596107 -0.927111 13 8 0 2.514440 0.598290 -0.471403 14 8 0 -2.496864 0.201633 0.076795 15 6 0 -3.265169 1.350268 0.531888 16 1 0 -4.191574 0.889686 0.889765 17 1 0 -2.713728 1.842725 1.339863 18 1 0 -3.440672 2.042052 -0.298172 19 6 0 3.226657 1.720824 0.116708 20 1 0 3.466871 1.511550 1.164172 21 1 0 4.123611 1.790151 -0.506908 22 1 0 2.598731 2.614081 0.031229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527748 0.000000 3 C 2.110572 1.580292 0.000000 4 C 1.341977 2.111249 1.528578 0.000000 5 H 1.065043 2.339413 3.174077 2.245327 0.000000 6 H 2.225635 1.112713 2.253517 2.863568 2.838723 7 H 2.876855 2.255089 1.111671 2.234526 3.902254 8 H 2.242117 3.174138 2.343077 1.064079 2.906925 9 C 2.598412 1.504770 2.637994 3.280883 3.114872 10 C 3.235217 2.632970 1.507220 2.556455 4.236365 11 O 3.617989 3.263045 2.464025 3.041695 4.469246 12 O 3.727841 2.441617 3.213995 4.200144 4.317215 13 O 4.367137 3.532865 2.324111 3.616686 5.412651 14 O 2.738800 2.350387 3.603905 3.724818 2.788183 15 C 4.165968 3.710514 4.857415 5.075196 4.134713 16 H 4.494486 4.343105 5.569427 5.530125 4.199233 17 H 4.518302 4.090651 4.938908 5.195511 4.618248 18 H 4.791874 4.040522 5.257202 5.711698 4.833057 19 C 5.625864 4.790748 3.692708 4.876598 6.635532 20 H 5.813808 5.226052 4.038509 4.950791 6.783365 21 H 6.367332 5.486892 4.316285 5.552393 7.410262 22 H 5.856310 4.857474 4.071845 5.328406 6.810328 6 7 8 9 10 6 H 0.000000 7 H 2.433131 0.000000 8 H 3.883079 2.846733 0.000000 9 C 2.132775 3.424849 4.292339 0.000000 10 C 3.449130 2.162258 3.076105 2.961610 0.000000 11 O 4.248585 3.308732 3.422225 3.200256 1.205488 12 O 2.845589 3.837387 5.176420 1.207469 3.124687 13 O 4.050633 2.330850 4.043399 3.870556 1.376728 14 O 2.979792 4.510386 4.649086 1.373450 3.954914 15 C 4.273501 5.772545 5.946185 2.405179 4.891196 16 H 4.865661 6.507410 6.338751 3.248599 5.736828 17 H 4.830645 5.919136 5.971238 2.759515 4.649880 18 H 4.381793 6.042904 6.659561 2.634511 5.295436 19 C 5.364520 3.783055 5.200089 4.803004 2.410846 20 H 5.951524 4.285697 5.094604 5.244854 2.629203 21 H 5.906955 4.133918 5.824080 5.632091 3.252394 22 H 5.416951 4.287629 5.801905 4.541145 2.777453 11 12 13 14 15 11 O 0.000000 12 O 3.343250 0.000000 13 O 2.264799 3.703596 0.000000 14 O 3.888025 2.263787 5.056781 0.000000 15 C 4.586810 2.686363 5.914047 1.454910 0.000000 16 H 5.392261 3.720226 6.848965 2.001594 1.094731 17 H 4.108495 2.838773 5.671248 2.082199 1.095183 18 H 5.131275 2.537653 6.130075 2.102026 1.094699 19 C 2.694711 4.377726 1.453688 5.921843 6.515634 20 H 2.522151 4.953720 2.101493 6.201969 6.763591 21 H 3.722652 5.167357 2.002804 6.833359 7.474401 22 H 2.877101 3.882196 2.079220 5.638003 6.019403 16 17 18 19 20 16 H 0.000000 17 H 1.815186 0.000000 18 H 1.817414 1.803147 0.000000 19 C 7.504569 6.066229 6.687943 0.000000 20 H 7.688550 6.191959 7.080539 1.094843 0.000000 21 H 8.479613 7.082552 7.571354 1.094637 1.816985 22 H 7.058248 5.525372 6.075370 1.095219 1.803552 21 22 21 H 0.000000 22 H 1.814859 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072851 2.102912 -0.121923 2 6 0 -0.742471 0.963909 0.841163 3 6 0 0.762416 1.220506 0.432759 4 6 0 0.205684 2.327649 -0.462135 5 1 0 -2.031584 2.494332 -0.370795 6 1 0 -0.939581 1.203847 1.909670 7 1 0 1.381695 1.578215 1.283847 8 1 0 0.737657 2.990244 -1.102631 9 6 0 -1.319822 -0.394890 0.550190 10 6 0 1.470682 0.111836 -0.302714 11 8 0 1.235890 -0.384472 -1.375911 12 8 0 -0.924056 -1.469179 0.933930 13 8 0 2.547720 -0.267121 0.466545 14 8 0 -2.465754 -0.254140 -0.193715 15 6 0 -3.145340 -1.482220 -0.576789 16 1 0 -4.092478 -1.112830 -0.982890 17 1 0 -2.544690 -1.992408 -1.337284 18 1 0 -3.292192 -2.123186 0.298404 19 6 0 3.346133 -1.377567 -0.026057 20 1 0 3.594575 -1.227881 -1.081780 21 1 0 4.231910 -1.340614 0.616021 22 1 0 2.777699 -2.303234 0.113682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4170732 0.6929532 0.5476327 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.027394226453 3.973927350631 -0.230401843283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.403067397348 1.821523505809 1.589567447734 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.440757100273 2.306422758472 0.817795613288 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.388686665197 4.398619462980 -0.873307666233 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -3.839137746404 4.713604688374 -0.700701926787 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.775549843415 2.274940860024 3.608754071049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.611025922803 2.982393674898 2.426118768402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.393970373265 5.650742747645 -2.083670967834 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 -2.494101952416 -0.746234676648 1.039709264883 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 2.779186429399 0.211340342246 -0.572047359510 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 2.335493700086 -0.726546038244 -2.600095284288 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 -1.746213523476 -2.776345059457 1.764871737431 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 4.814493704967 -0.504786469690 0.881642292226 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 -4.659599187279 -0.480255814382 -0.366067364546 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 -5.943832104643 -2.800990326177 -1.089972780126 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 -7.733662525132 -2.102943689048 -1.857393125719 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 -4.808766450820 -3.765104985665 -2.527100052058 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 -6.221340841189 -4.012240917407 0.563902141410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 6.323275487004 -2.603223733625 -0.049241111617 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 6.792762280213 -2.320357993850 -2.044268437216 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 7.997150716223 -2.533393583503 1.164111759121 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 5.249090553984 -4.352481849402 0.214827332231 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 427.1491632574 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\cyclobutene\Friday\cyclobutene_reminimisation_PM6_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) = -0.207124894228 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9948 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=1.98D-01 Max=2.77D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.70D-02 Max=1.95D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=7.00D-03 Max=5.76D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.20D-03 Max=1.21D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.13D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=3.75D-05 Max=2.57D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=7.11D-06 Max=4.16D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.22D-06 Max=7.84D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.69D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=2.21D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 76.05 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 -- -1.18936 -1.18208 -1.14761 -1.12496 -1.12260 Alpha occ. eigenvalues -- -0.98329 -0.96844 -0.88966 -0.87806 -0.77856 Alpha occ. eigenvalues -- -0.76803 -0.69367 -0.67123 -0.64961 -0.63229 Alpha occ. eigenvalues -- -0.61768 -0.61095 -0.59617 -0.58202 -0.54507 Alpha occ. eigenvalues -- -0.54339 -0.52869 -0.51948 -0.50986 -0.48550 Alpha occ. eigenvalues -- -0.47926 -0.47413 -0.45612 -0.42029 -0.41794 Alpha occ. eigenvalues -- -0.41644 -0.40422 -0.38711 Alpha virt. eigenvalues -- 0.01063 0.01280 0.02363 0.04004 0.04639 Alpha virt. eigenvalues -- 0.08368 0.09290 0.10411 0.11092 0.12330 Alpha virt. eigenvalues -- 0.12744 0.13627 0.16037 0.16755 0.17878 Alpha virt. eigenvalues -- 0.18552 0.19088 0.19206 0.19321 0.19436 Alpha virt. eigenvalues -- 0.19578 0.20763 0.20878 0.20999 0.21086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18936 -1.18208 -1.14761 -1.12496 -1.12260 1 1 C 1S 0.10431 0.03406 0.39657 -0.05249 0.01567 2 1PX 0.04838 0.02142 0.16270 -0.04133 0.00506 3 1PY -0.03584 -0.00025 -0.07537 -0.00140 -0.00545 4 1PZ 0.01479 -0.00113 0.04737 -0.00495 0.00582 5 2 C 1S 0.18111 -0.02159 0.39930 -0.05878 0.02784 6 1PX 0.01549 0.03464 0.06505 -0.06038 0.00503 7 1PY -0.04654 0.06723 0.10105 -0.01875 0.00291 8 1PZ -0.03766 -0.01508 -0.10262 -0.00874 -0.00302 9 3 C 1S 0.17455 0.08131 0.37502 -0.10575 0.06963 10 1PX -0.02854 0.02054 -0.14839 0.01971 0.03885 11 1PY -0.04060 -0.02733 0.07006 -0.00388 -0.02140 12 1PZ -0.04651 -0.04705 -0.02849 -0.00177 0.01986 13 4 C 1S 0.11150 0.05159 0.38453 -0.07742 0.01228 14 1PX -0.01579 0.00082 -0.09641 0.00995 -0.00019 15 1PY -0.05172 -0.02253 -0.11391 0.02216 -0.00435 16 1PZ 0.03171 0.00911 0.11346 -0.02478 0.01074 17 5 H 1S 0.02416 0.00695 0.10298 -0.00673 0.00436 18 6 H 1S 0.06112 -0.01443 0.13352 -0.02616 0.01154 19 7 H 1S 0.05063 0.02219 0.12515 -0.04207 0.04762 20 8 H 1S 0.02794 0.01620 0.09667 -0.02098 0.00228 21 9 C 1S 0.37662 -0.33715 0.05089 0.06475 0.01691 22 1PX 0.04386 -0.01405 -0.01560 -0.27511 -0.03798 23 1PY -0.15263 0.20490 0.19190 0.11626 0.02775 24 1PZ 0.03824 -0.04498 -0.04567 -0.18733 -0.02560 25 10 C 1S 0.35440 0.34864 -0.03310 -0.01943 0.09840 26 1PX -0.03132 0.00105 -0.08151 -0.01290 0.23063 27 1PY -0.07577 -0.10078 0.13240 -0.03046 -0.00748 28 1PZ -0.14309 -0.17270 0.10314 -0.07199 0.28154 29 11 O 1S 0.42487 0.46602 -0.19672 0.09607 -0.33528 30 1PX 0.04370 0.05756 -0.04307 0.00576 0.03228 31 1PY 0.09213 0.09359 -0.00572 0.00965 -0.06235 32 1PZ 0.20509 0.21253 -0.06322 0.01895 -0.05601 33 12 O 1S 0.43686 -0.46539 -0.21091 -0.30436 -0.05072 34 1PX -0.07962 0.09196 0.02901 -0.02780 -0.00251 35 1PY 0.21035 -0.20346 -0.03962 -0.09131 -0.01210 36 1PZ -0.07967 0.07883 0.01954 -0.00612 0.00064 37 13 O 1S 0.13999 0.17032 -0.14535 -0.08062 0.75546 38 1PX -0.06165 -0.05625 -0.00878 0.01762 -0.05992 39 1PY -0.00769 -0.01726 0.04787 -0.00606 -0.05926 40 1PZ -0.08261 -0.09552 0.05642 0.00911 -0.14422 41 14 O 1S 0.17189 -0.18499 0.08463 0.75301 0.11217 42 1PX 0.08110 -0.06628 0.04514 0.06540 0.01189 43 1PY -0.06252 0.07982 0.03427 -0.14971 -0.01954 44 1PZ 0.05478 -0.05133 0.02044 0.04973 0.00892 45 15 C 1S 0.06054 -0.07697 -0.01630 0.24967 0.03468 46 1PX 0.03832 -0.04158 0.00228 0.09305 0.01341 47 1PY 0.02306 -0.02843 0.00608 0.13563 0.01971 48 1PZ 0.02417 -0.02711 -0.00035 0.05423 0.00789 49 16 H 1S 0.01316 -0.01913 -0.00631 0.08632 0.01193 50 17 H 1S 0.02700 -0.03261 -0.00708 0.09000 0.01233 51 18 H 1S 0.03199 -0.03877 -0.00940 0.09064 0.01248 52 19 C 1S 0.05124 0.06852 -0.08149 -0.01220 0.23692 53 1PX -0.03388 -0.04007 0.03089 0.00851 -0.10396 54 1PY 0.02649 0.03399 -0.03328 -0.01058 0.12779 55 1PZ -0.00665 -0.00579 -0.00487 -0.00466 0.04279 56 20 H 1S 0.02841 0.03595 -0.03484 -0.00309 0.08556 57 21 H 1S 0.01069 0.01631 -0.02647 -0.00397 0.08117 58 22 H 1S 0.02290 0.02905 -0.03143 -0.00409 0.08523 6 7 8 9 10 O O O O O Eigenvalues -- -0.98329 -0.96844 -0.88966 -0.87806 -0.77856 1 1 C 1S 0.11998 0.21206 -0.21766 -0.28076 0.14095 2 1PX -0.04157 0.10462 -0.09422 0.05800 -0.02291 3 1PY -0.04572 0.06545 -0.12837 0.00621 0.08870 4 1PZ 0.03296 -0.04098 0.12232 -0.02170 -0.14665 5 2 C 1S 0.20594 -0.12704 0.36356 -0.17324 -0.19217 6 1PX -0.13479 0.05625 0.00895 0.15312 -0.15232 7 1PY -0.05285 0.16647 -0.13480 -0.03445 -0.14662 8 1PZ -0.01397 -0.03125 0.09294 0.00478 -0.12404 9 3 C 1S -0.26329 -0.06158 0.11822 0.36094 -0.15510 10 1PX -0.14011 -0.08802 -0.04265 0.12416 0.12474 11 1PY 0.05418 0.14695 -0.12806 -0.02827 -0.08018 12 1PZ 0.04378 -0.03055 0.10445 -0.05004 -0.17803 13 4 C 1S -0.05956 0.26005 -0.33590 0.04055 0.17575 14 1PX -0.08426 -0.08822 0.08578 0.18429 -0.05606 15 1PY 0.02940 0.01225 -0.06174 -0.06211 0.08572 16 1PZ -0.01059 0.01904 0.04090 0.01910 -0.13406 17 5 H 1S 0.06150 0.06841 -0.09876 -0.15407 0.11674 18 6 H 1S 0.08729 -0.05759 0.19116 -0.09130 -0.15821 19 7 H 1S -0.12856 -0.04215 0.05994 0.16681 -0.12304 20 8 H 1S -0.03570 0.09736 -0.16860 0.03964 0.14539 21 9 C 1S 0.22296 -0.24194 0.13702 -0.06411 0.25786 22 1PX -0.03353 0.04377 0.13196 -0.03958 -0.07045 23 1PY 0.15868 -0.17090 0.17822 -0.07399 0.03796 24 1PZ -0.01477 0.03294 0.08481 -0.04644 -0.06908 25 10 C 1S -0.27033 -0.19376 0.03310 0.15657 0.21498 26 1PX -0.00652 -0.01992 -0.07375 -0.13511 0.04056 27 1PY -0.12640 -0.04673 0.02375 0.17412 0.02750 28 1PZ -0.15753 -0.12144 0.02921 0.05423 0.04599 29 11 O 1S 0.12993 0.08275 -0.03078 -0.14069 -0.21210 30 1PX 0.00511 0.00074 -0.02122 -0.02906 0.04795 31 1PY -0.04768 -0.02306 0.00227 0.06366 0.05686 32 1PZ -0.05042 -0.04562 0.01597 0.04059 0.12436 33 12 O 1S -0.09981 0.15123 -0.16763 0.03958 -0.22343 34 1PX -0.00625 0.00168 0.03307 0.00016 -0.08844 35 1PY 0.05682 -0.06233 0.07283 -0.02883 0.12237 36 1PZ -0.00122 0.00400 0.02117 -0.01121 -0.08351 37 13 O 1S 0.00261 -0.02520 -0.10121 -0.26466 -0.17566 38 1PX 0.23921 0.20483 0.02917 0.05869 -0.15195 39 1PY -0.22023 -0.17569 -0.04510 -0.06075 0.06143 40 1PZ 0.00054 0.00239 0.00612 -0.01462 -0.11678 41 14 O 1S -0.00123 -0.05611 -0.21035 0.14152 -0.25622 42 1PX 0.19173 -0.22135 -0.07414 0.02843 0.24263 43 1PY 0.15513 -0.16568 -0.07291 0.02416 -0.01045 44 1PZ 0.12000 -0.13764 -0.03998 0.01040 0.14457 45 15 C 1S -0.31818 0.38143 0.38510 -0.20828 0.15773 46 1PX 0.00193 -0.01335 -0.06029 0.03891 -0.03066 47 1PY -0.03345 0.02193 -0.07375 0.05538 -0.19906 48 1PZ 0.00262 -0.00896 -0.03422 0.02039 -0.01473 49 16 H 1S -0.14783 0.18091 0.19726 -0.10797 0.05648 50 17 H 1S -0.13282 0.16299 0.18692 -0.10435 0.12306 51 18 H 1S -0.13044 0.16071 0.18541 -0.10576 0.13535 52 19 C 1S 0.37251 0.33312 0.16589 0.40960 0.11010 53 1PX -0.00369 0.00657 0.02705 0.08110 0.03736 54 1PY 0.02723 0.01447 -0.03589 -0.09769 -0.09758 55 1PZ 0.02958 0.02230 -0.00714 -0.03243 -0.08743 56 20 H 1S 0.15253 0.13903 0.07872 0.20378 0.09570 57 21 H 1S 0.17250 0.15761 0.08460 0.21134 0.03928 58 22 H 1S 0.15539 0.14074 0.08310 0.20486 0.08082 11 12 13 14 15 O O O O O Eigenvalues -- -0.76803 -0.69367 -0.67123 -0.64961 -0.63229 1 1 C 1S 0.33102 -0.19061 -0.02846 0.15441 0.05053 2 1PX -0.20218 0.15931 0.03268 -0.31226 0.03635 3 1PY -0.00621 0.03546 0.03594 0.20013 0.08750 4 1PZ 0.04482 -0.02342 0.12141 -0.10012 -0.09289 5 2 C 1S 0.08783 0.16223 0.02184 -0.04374 -0.08590 6 1PX -0.07318 -0.07210 0.00150 -0.14517 0.16069 7 1PY 0.15601 -0.15563 0.21465 -0.10321 -0.10999 8 1PZ -0.01381 0.20734 0.19710 0.19097 -0.09504 9 3 C 1S -0.12693 -0.19099 0.05367 0.09687 0.04861 10 1PX 0.01836 -0.05955 0.06153 0.32051 -0.03048 11 1PY -0.18240 0.06028 0.24180 -0.03475 -0.02747 12 1PZ 0.03553 -0.03436 0.26268 0.11339 0.17607 13 4 C 1S -0.27979 0.29000 0.00096 0.02028 -0.02109 14 1PX -0.22208 0.12614 0.04034 0.07258 -0.13177 15 1PY -0.02270 0.18833 0.05875 0.18401 0.02475 16 1PZ 0.03346 -0.15943 0.11808 -0.12853 0.02890 17 5 H 1S 0.25569 -0.16870 -0.04286 0.32103 0.03811 18 6 H 1S 0.06146 0.18363 0.15903 0.10598 -0.13541 19 7 H 1S -0.07225 -0.11071 0.21946 0.21708 0.09374 20 8 H 1S -0.21705 0.31362 -0.00761 0.15722 -0.05555 21 9 C 1S -0.19019 0.01128 -0.03829 0.03927 0.11280 22 1PX 0.04231 0.15463 -0.25757 -0.00610 0.24273 23 1PY -0.01865 0.14135 -0.11480 0.06423 -0.09761 24 1PZ 0.03356 0.20654 0.00122 0.19059 -0.08177 25 10 C 1S 0.22497 0.03570 -0.09606 -0.02845 -0.10297 26 1PX 0.05857 0.15654 0.29815 -0.04046 0.02240 27 1PY -0.04921 -0.12808 -0.12152 0.20365 -0.15724 28 1PZ 0.07905 -0.01693 0.02717 0.05328 0.18188 29 11 O 1S -0.19761 -0.10111 0.14482 0.20140 0.21453 30 1PX 0.06562 0.12529 0.19622 -0.07560 -0.05863 31 1PY 0.01308 -0.03937 -0.16004 0.04509 -0.27568 32 1PZ 0.14993 0.07841 -0.13256 -0.20644 -0.14286 33 12 O 1S 0.19728 0.00050 0.00977 -0.03729 -0.27169 34 1PX 0.06818 0.10553 -0.19213 -0.02327 0.07196 35 1PY -0.11014 0.09231 -0.09433 0.09857 0.30442 36 1PZ 0.05731 0.14343 0.00997 0.14185 -0.21392 37 13 O 1S -0.21891 -0.11272 -0.11737 0.08661 -0.01129 38 1PX -0.22152 -0.15982 -0.21101 0.08819 -0.25306 39 1PY 0.06569 0.02705 0.14867 0.16545 0.01606 40 1PZ -0.13717 -0.17202 -0.17326 0.18147 0.07394 41 14 O 1S 0.14755 0.13906 -0.10634 0.04432 -0.01168 42 1PX -0.16355 -0.27321 0.14860 -0.15763 -0.03800 43 1PY 0.03942 0.03795 -0.06870 0.06866 -0.18200 44 1PZ -0.10687 -0.09939 0.22132 0.06444 -0.26257 45 15 C 1S -0.07217 -0.03273 0.00940 0.00446 -0.04796 46 1PX 0.00277 -0.05327 0.03507 -0.09570 0.13235 47 1PY 0.11609 0.18472 -0.15072 0.06008 0.18002 48 1PZ -0.00300 -0.00832 0.09610 0.03545 -0.09427 49 16 H 1S -0.01299 0.05090 -0.06824 0.06001 -0.03831 50 17 H 1S -0.06246 -0.08286 0.01821 -0.06343 0.00827 51 18 H 1S -0.07337 -0.08294 0.10601 0.00629 -0.15661 52 19 C 1S 0.12139 0.01035 0.03868 0.04380 0.03411 53 1PX 0.03635 -0.02962 0.01546 0.15083 -0.03290 54 1PY -0.13218 -0.05915 -0.11487 -0.02328 -0.18945 55 1PZ -0.11447 -0.12148 -0.19832 0.06691 -0.05355 56 20 H 1S 0.11400 0.06746 0.13413 0.00324 0.03174 57 21 H 1S 0.03495 -0.05417 -0.04646 0.12606 -0.02261 58 22 H 1S 0.10210 0.03472 0.05906 -0.00733 0.12749 16 17 18 19 20 O O O O O Eigenvalues -- -0.61768 -0.61095 -0.59617 -0.58202 -0.54507 1 1 C 1S -0.04574 0.02097 0.01386 -0.04199 -0.00830 2 1PX -0.01764 0.00316 -0.20290 0.13793 0.05906 3 1PY -0.09810 -0.06082 0.10927 -0.06933 0.14769 4 1PZ -0.01148 0.02146 0.03647 0.06214 -0.17620 5 2 C 1S 0.02185 -0.02041 0.07278 0.14499 0.02394 6 1PX -0.06547 -0.02928 -0.01255 -0.04578 0.23867 7 1PY -0.09572 -0.01014 0.06827 0.11154 -0.18624 8 1PZ -0.16837 -0.10247 0.22549 0.12066 0.02524 9 3 C 1S 0.00052 0.00313 0.02115 -0.17524 0.03707 10 1PX 0.03214 0.01451 0.08462 -0.07161 -0.10267 11 1PY 0.01683 0.10348 0.04617 -0.19025 -0.23260 12 1PZ -0.01544 -0.07576 0.15509 -0.15843 0.20564 13 4 C 1S 0.03578 -0.05416 0.02133 0.04132 -0.00051 14 1PX 0.08317 -0.00661 0.14936 -0.04788 -0.17894 15 1PY 0.00580 -0.12276 0.19280 0.04928 0.14059 16 1PZ -0.06002 0.08527 -0.08420 -0.10600 -0.12184 17 5 H 1S -0.03182 -0.00918 0.15102 -0.13883 0.02338 18 6 H 1S -0.10194 -0.07502 0.19759 0.17195 -0.02782 19 7 H 1S 0.01193 -0.01105 0.13065 -0.22565 0.03654 20 8 H 1S 0.07302 -0.11494 0.17760 0.07096 0.04957 21 9 C 1S -0.03539 0.06458 -0.03494 -0.07254 -0.03212 22 1PX 0.08816 0.12208 0.06887 -0.04043 0.06215 23 1PY 0.21094 -0.03185 -0.06094 -0.05681 0.08213 24 1PZ -0.19586 -0.01002 -0.19832 -0.05689 -0.07732 25 10 C 1S -0.07460 -0.02486 0.03751 0.05492 -0.00552 26 1PX 0.08827 0.25151 -0.02886 -0.04235 -0.11082 27 1PY 0.02502 0.23069 -0.04264 0.12368 -0.11276 28 1PZ 0.09046 -0.17531 -0.10670 0.07800 0.09469 29 11 O 1S 0.18765 -0.00027 -0.16109 0.08940 0.01798 30 1PX 0.00352 0.23963 0.04855 -0.12465 -0.13629 31 1PY -0.10782 0.21310 0.08180 0.07976 -0.20368 32 1PZ -0.21479 -0.16992 0.19351 -0.10406 0.08019 33 12 O 1S 0.30315 -0.12080 0.00734 0.02329 0.08785 34 1PX 0.27003 0.02125 0.07761 -0.05121 0.17133 35 1PY -0.27754 0.17040 -0.07263 -0.12734 -0.15477 36 1PZ -0.00287 -0.08270 -0.19801 -0.05846 -0.02653 37 13 O 1S 0.02250 -0.00885 -0.05342 0.13629 -0.03219 38 1PX -0.11361 0.26523 0.13372 -0.08374 0.12581 39 1PY 0.16333 0.32410 -0.15743 0.32928 0.03208 40 1PZ 0.02188 -0.27117 -0.07524 0.24068 -0.13159 41 14 O 1S 0.10371 -0.00540 -0.03528 -0.08852 0.01356 42 1PX 0.22292 -0.04926 0.24351 0.06456 0.01186 43 1PY 0.36034 -0.06957 -0.11673 -0.28290 -0.04769 44 1PZ -0.16935 -0.15759 -0.29120 -0.05822 0.09884 45 15 C 1S 0.07415 -0.01880 -0.01043 -0.02907 0.00592 46 1PX -0.09318 0.04651 0.29165 0.28694 0.03933 47 1PY -0.16752 0.12167 -0.04343 -0.00110 -0.11714 48 1PZ -0.28021 -0.08148 -0.24877 0.05485 0.27100 49 16 H 1S 0.12619 0.01035 -0.12326 -0.20204 -0.12283 50 17 H 1S 0.18506 0.00560 0.22690 0.06251 -0.07559 51 18 H 1S -0.03256 -0.10499 -0.14706 -0.01232 0.19732 52 19 C 1S 0.03507 -0.00155 -0.03470 0.05231 -0.00577 53 1PX 0.07396 0.22046 -0.08203 0.30963 0.17164 54 1PY -0.10507 0.24517 0.13647 -0.15803 0.31311 55 1PZ -0.09119 -0.23057 0.05594 0.06654 -0.22768 56 20 H 1S 0.07955 0.20072 -0.05593 0.01898 0.20508 57 21 H 1S 0.02131 0.03233 -0.03900 0.22497 0.00747 58 22 H 1S 0.04520 -0.22888 -0.06280 0.01860 -0.27014 21 22 23 24 25 O O O O O Eigenvalues -- -0.54339 -0.52869 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-0.13661 -0.08535 0.03684 0.06632 21 9 C 1S 0.02325 -0.01014 0.01986 0.02132 0.06391 22 1PX -0.05291 -0.13217 0.15176 -0.00734 -0.16123 23 1PY -0.05065 0.08587 0.17583 0.11135 0.08495 24 1PZ 0.03324 0.26981 -0.00654 0.17463 -0.05793 25 10 C 1S 0.04324 0.00427 -0.01273 -0.01918 0.04159 26 1PX 0.01016 -0.05210 0.20743 0.01173 0.10935 27 1PY -0.14050 0.10688 0.06616 -0.24747 0.02502 28 1PZ -0.06052 0.04656 -0.16115 0.04167 0.06940 29 11 O 1S -0.12607 0.06658 -0.05937 -0.04236 0.06669 30 1PX 0.04731 -0.06941 0.34727 0.00502 0.16971 31 1PY 0.00602 0.02830 0.23613 -0.31567 -0.07090 32 1PZ 0.28186 -0.14915 -0.04445 0.24582 -0.16110 33 12 O 1S -0.04827 0.03361 0.08368 0.02838 0.10492 34 1PX -0.06132 -0.16278 0.29003 -0.03068 -0.16193 35 1PY 0.11100 0.01771 -0.06639 0.04152 -0.29208 36 1PZ 0.02892 0.46447 0.07276 0.31974 0.06639 37 13 O 1S 0.02846 -0.02201 -0.02290 -0.02197 -0.13410 38 1PX 0.01858 0.03537 0.00170 -0.05696 -0.01029 39 1PY 0.14508 -0.09850 0.00845 0.03316 -0.13312 40 1PZ 0.14462 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0.00000 0.84780 Gross orbital populations: 1 1 1 C 1S 1.12430 2 1PX 1.04056 3 1PY 0.96887 4 1PZ 0.97280 5 2 C 1S 1.11482 6 1PX 0.98799 7 1PY 1.00175 8 1PZ 1.11026 9 3 C 1S 1.11600 10 1PX 0.99408 11 1PY 1.01671 12 1PZ 1.08285 13 4 C 1S 1.12383 14 1PX 1.00115 15 1PY 1.00547 16 1PZ 1.01410 17 5 H 1S 0.82799 18 6 H 1S 0.81520 19 7 H 1S 0.81194 20 8 H 1S 0.82955 21 9 C 1S 1.09581 22 1PX 0.74266 23 1PY 0.84762 24 1PZ 0.69545 25 10 C 1S 1.09627 26 1PX 0.74525 27 1PY 0.76732 28 1PZ 0.77187 29 11 O 1S 1.85042 30 1PX 1.70649 31 1PY 1.59522 32 1PZ 1.33759 33 12 O 1S 1.85122 34 1PX 1.68219 35 1PY 1.40350 36 1PZ 1.56458 37 13 O 1S 1.84968 38 1PX 1.46940 39 1PY 1.53084 40 1PZ 1.58147 41 14 O 1S 1.84912 42 1PX 1.45883 43 1PY 1.43184 44 1PZ 1.67949 45 15 C 1S 1.10600 46 1PX 1.04899 47 1PY 0.90035 48 1PZ 1.12275 49 16 H 1S 0.84326 50 17 H 1S 0.84715 51 18 H 1S 0.84900 52 19 C 1S 1.10545 53 1PX 1.01728 54 1PY 0.93134 55 1PZ 1.12310 56 20 H 1S 0.84900 57 21 H 1S 0.84415 58 22 H 1S 0.84780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.106533 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.214821 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.209646 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144545 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.827986 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815204 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811942 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829551 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.381541 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.380712 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.489718 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.501486 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.431401 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.419288 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.178091 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843260 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847148 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848998 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.177179 0.000000 0.000000 0.000000 20 H 0.000000 0.849001 0.000000 0.000000 21 H 0.000000 0.000000 0.844153 0.000000 22 H 0.000000 0.000000 0.000000 0.847795 Mulliken charges: 1 1 C -0.106533 2 C -0.214821 3 C -0.209646 4 C -0.144545 5 H 0.172014 6 H 0.184796 7 H 0.188058 8 H 0.170449 9 C 0.618459 10 C 0.619288 11 O -0.489718 12 O -0.501486 13 O -0.431401 14 O -0.419288 15 C -0.178091 16 H 0.156740 17 H 0.152852 18 H 0.151002 19 C -0.177179 20 H 0.150999 21 H 0.155847 22 H 0.152205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065482 2 C -0.030025 3 C -0.021588 4 C 0.025904 9 C 0.618459 10 C 0.619288 11 O -0.489718 12 O -0.501486 13 O -0.431401 14 O -0.419288 15 C 0.282504 19 C 0.281872 APT charges: 1 1 C -0.095985 2 C -0.351316 3 C -0.341061 4 C -0.161089 5 H 0.204986 6 H 0.172057 7 H 0.179046 8 H 0.206436 9 C 1.359498 10 C 1.380814 11 O -0.779778 12 O -0.795597 13 O -0.833839 14 O -0.808811 15 C -0.108992 16 H 0.156120 17 H 0.141061 18 H 0.147283 19 C -0.116273 20 H 0.147465 21 H 0.155720 22 H 0.142270 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.109001 2 C -0.179259 3 C -0.162015 4 C 0.045347 9 C 1.359498 10 C 1.380814 11 O -0.779778 12 O -0.795597 13 O -0.833839 14 O -0.808811 15 C 0.335472 19 C 0.329182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4160 Y= 1.5397 Z= 0.7296 Tot= 1.7539 N-N= 4.271491632574D+02 E-N=-7.697016232952D+02 KE=-3.966342518825D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189362 -1.007566 2 O -1.182080 -0.976363 3 O -1.147610 -1.100920 4 O -1.124958 -0.926386 5 O -1.122602 -0.920168 6 O -0.983287 -0.923995 7 O -0.968437 -0.911286 8 O -0.889663 -0.875045 9 O -0.878055 -0.863705 10 O -0.778557 -0.706914 11 O -0.768030 -0.716676 12 O -0.693673 -0.642481 13 O -0.671232 -0.578372 14 O -0.649613 -0.597776 15 O -0.632292 -0.517995 16 O -0.617684 -0.493059 17 O -0.610949 -0.511656 18 O -0.596173 -0.526607 19 O -0.582022 -0.513181 20 O -0.545069 -0.502752 21 O -0.543392 -0.487677 22 O -0.528689 -0.466680 23 O -0.519482 -0.461339 24 O -0.509855 -0.447986 25 O -0.485500 -0.410568 26 O -0.479260 -0.405433 27 O -0.474126 -0.406008 28 O -0.456116 -0.428183 29 O -0.420292 -0.304248 30 O -0.417938 -0.288135 31 O -0.416442 -0.284449 32 O -0.404217 -0.265949 33 O -0.387106 -0.362155 34 V 0.010631 -0.284152 35 V 0.012803 -0.229256 36 V 0.023632 -0.210837 37 V 0.040040 -0.204162 38 V 0.046394 -0.201488 39 V 0.083677 -0.222168 40 V 0.092901 -0.215347 41 V 0.104112 -0.193405 42 V 0.110922 -0.178098 43 V 0.123303 -0.155377 44 V 0.127437 -0.112433 45 V 0.136273 -0.162978 46 V 0.160374 -0.127623 47 V 0.167547 -0.076900 48 V 0.178779 -0.246763 49 V 0.185522 -0.242399 50 V 0.190878 -0.230674 51 V 0.192057 -0.249783 52 V 0.193208 -0.231161 53 V 0.194359 -0.248866 54 V 0.195779 -0.224624 55 V 0.207632 -0.269277 56 V 0.208783 -0.248182 57 V 0.209991 -0.266875 58 V 0.210859 -0.230160 Total kinetic energy from orbitals=-3.966342518825D+01 Exact polarizability: 95.712 -4.814 71.904 10.486 -2.748 60.524 Approx polarizability: 66.757 -5.884 52.406 11.990 -2.100 49.245 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9694 -0.7168 -0.3590 -0.0116 0.0984 0.3474 Low frequencies --- 16.9406 34.3628 40.5578 Diagonal vibrational polarizability: 186.8558391 73.4343583 244.8713362 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 16.9405 34.3628 40.5578 Red. masses -- 6.4615 4.9582 1.0400 Frc consts -- 0.0011 0.0034 0.0010 IR Inten -- 4.3388 0.8890 0.1043 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.05 -0.05 0.03 0.06 0.00 0.00 0.00 2 6 -0.01 0.01 0.06 0.03 0.04 0.05 0.00 0.01 0.00 3 6 -0.01 -0.04 0.04 0.00 0.07 -0.04 0.00 0.00 0.00 4 6 0.02 -0.03 0.04 -0.07 0.05 -0.02 0.00 0.00 -0.01 5 1 0.03 0.05 0.06 -0.07 0.01 0.11 0.00 0.00 0.00 6 1 0.01 0.02 0.06 0.08 0.04 0.06 0.00 0.01 0.00 7 1 0.02 -0.06 0.03 0.05 0.09 -0.08 0.00 0.01 -0.01 8 1 0.04 -0.05 0.04 -0.12 0.05 -0.06 0.00 -0.01 -0.01 9 6 -0.05 0.02 0.07 0.06 0.02 0.07 0.00 0.00 0.01 10 6 -0.05 -0.07 0.03 -0.04 0.05 -0.06 0.00 0.00 0.00 11 8 -0.20 -0.20 0.12 -0.01 0.13 -0.10 -0.01 -0.01 0.01 12 8 -0.18 0.04 0.26 0.04 0.05 0.18 0.00 0.01 0.02 13 8 0.10 0.08 -0.11 -0.13 -0.09 0.00 0.00 0.00 0.00 14 8 0.10 0.02 -0.16 0.15 -0.05 -0.06 0.00 0.00 0.00 15 6 0.12 0.02 -0.20 0.23 -0.08 -0.09 0.02 0.00 -0.03 16 1 0.21 0.03 -0.39 0.26 -0.13 -0.20 -0.22 -0.04 0.48 17 1 0.24 -0.05 -0.06 0.33 -0.09 -0.01 -0.22 0.34 -0.44 18 1 -0.06 0.08 -0.18 0.16 -0.06 -0.08 0.50 -0.29 -0.16 19 6 0.12 0.12 -0.16 -0.23 -0.18 0.02 0.00 0.00 0.01 20 1 -0.04 0.07 -0.20 -0.22 -0.23 0.01 -0.02 -0.02 0.00 21 1 0.21 0.23 -0.28 -0.23 -0.25 0.01 0.01 0.01 -0.01 22 1 0.22 0.08 -0.02 -0.32 -0.12 0.05 0.00 0.00 0.03 4 5 6 A A A Frequencies -- 45.1321 90.1082 94.8060 Red. masses -- 1.0350 4.8763 5.0346 Frc consts -- 0.0012 0.0233 0.0267 IR Inten -- 0.0815 0.2980 0.0844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.10 0.07 -0.13 0.08 -0.01 -0.13 2 6 0.00 0.00 0.00 -0.07 0.08 -0.07 -0.05 0.00 -0.08 3 6 0.00 0.00 0.00 0.00 0.03 0.13 0.00 -0.04 0.09 4 6 0.00 0.00 -0.01 0.16 0.09 0.10 0.13 0.02 0.08 5 1 0.00 0.00 -0.01 0.14 0.08 -0.29 0.11 -0.02 -0.28 6 1 0.00 0.01 0.00 -0.21 0.12 -0.11 -0.15 0.07 -0.11 7 1 0.00 0.00 0.00 -0.05 -0.08 0.20 -0.07 -0.13 0.17 8 1 0.00 -0.01 -0.01 0.27 0.11 0.23 0.22 0.06 0.19 9 6 0.00 0.00 0.01 0.01 0.05 -0.08 -0.07 -0.01 0.00 10 6 0.00 0.00 0.00 -0.06 0.00 0.10 0.04 0.03 0.02 11 8 0.00 -0.01 0.01 -0.20 -0.03 0.14 0.13 0.21 -0.09 12 8 -0.01 0.01 0.02 0.15 0.08 -0.12 -0.16 0.03 0.20 13 8 0.00 0.00 0.00 0.02 0.00 -0.02 -0.04 -0.11 0.05 14 8 0.00 0.00 0.00 -0.06 -0.08 0.01 0.00 -0.07 -0.12 15 6 0.01 0.00 0.00 0.09 -0.17 0.04 -0.09 -0.10 0.12 16 1 0.00 -0.01 0.02 0.05 -0.30 0.02 -0.15 -0.13 0.24 17 1 0.00 0.01 -0.01 0.16 -0.13 0.07 -0.22 -0.18 0.08 18 1 0.02 -0.01 0.00 0.16 -0.16 0.06 0.04 -0.02 0.21 19 6 0.01 0.01 -0.02 -0.10 -0.06 -0.09 0.06 0.04 -0.14 20 1 0.46 0.34 0.13 -0.15 -0.05 -0.10 -0.08 0.15 -0.15 21 1 -0.25 -0.33 0.35 -0.07 -0.15 -0.14 0.13 0.11 -0.24 22 1 -0.18 0.05 -0.57 -0.18 -0.01 -0.09 0.20 -0.04 -0.14 7 8 9 A A A Frequencies -- 136.3022 164.6128 178.0023 Red. masses -- 3.9034 3.9377 4.9592 Frc consts -- 0.0427 0.0629 0.0926 IR Inten -- 8.1069 3.1909 2.2450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.03 0.20 0.20 -0.06 -0.03 0.00 2 6 -0.04 0.06 0.04 0.00 0.04 0.01 0.02 0.02 0.04 3 6 -0.03 -0.04 0.00 -0.01 -0.07 -0.08 -0.01 0.06 0.01 4 6 0.01 -0.09 -0.09 0.02 0.06 0.06 -0.08 -0.04 -0.08 5 1 0.02 0.03 -0.08 0.06 0.39 0.38 -0.08 -0.07 0.02 6 1 -0.03 0.14 0.02 0.10 -0.09 0.06 -0.02 -0.02 0.03 7 1 -0.01 0.00 -0.02 0.04 -0.14 -0.08 0.01 0.15 -0.05 8 1 0.03 -0.18 -0.16 0.03 0.06 0.07 -0.12 -0.09 -0.17 9 6 -0.05 0.06 0.08 -0.04 0.07 -0.07 0.13 -0.01 -0.05 10 6 -0.04 -0.07 0.04 -0.05 -0.09 -0.10 -0.07 -0.03 0.10 11 8 0.05 0.03 -0.03 0.02 -0.11 -0.10 -0.09 -0.03 0.10 12 8 0.05 0.06 -0.02 -0.01 0.08 -0.05 0.13 -0.01 -0.07 13 8 -0.11 -0.16 0.09 -0.11 -0.05 0.00 -0.15 -0.15 0.15 14 8 -0.12 0.04 0.20 -0.03 -0.02 -0.10 0.22 0.03 -0.18 15 6 0.13 0.00 -0.13 0.04 -0.14 0.09 -0.06 0.10 0.11 16 1 0.18 -0.07 -0.29 -0.03 -0.27 0.14 -0.08 0.21 0.25 17 1 0.37 0.18 -0.07 0.03 -0.16 0.10 -0.30 -0.09 0.05 18 1 0.02 -0.13 -0.25 0.19 -0.06 0.18 0.00 0.22 0.21 19 6 0.11 0.09 -0.10 0.10 0.06 0.10 0.03 0.09 -0.12 20 1 -0.02 0.25 -0.11 0.17 0.07 0.12 -0.13 0.29 -0.13 21 1 0.15 0.22 -0.17 0.04 0.22 0.18 0.10 0.18 -0.22 22 1 0.33 -0.06 -0.15 0.24 -0.02 0.08 0.24 -0.05 -0.19 10 11 12 A A A Frequencies -- 220.4224 280.8103 289.4826 Red. masses -- 4.2068 4.7741 5.1069 Frc consts -- 0.1204 0.2218 0.2521 IR Inten -- 1.0839 18.9608 20.4795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.11 -0.04 0.12 0.02 -0.01 0.05 0.03 2 6 -0.03 0.04 0.06 -0.04 0.00 -0.12 -0.17 0.07 0.10 3 6 -0.03 0.02 -0.02 -0.04 0.02 -0.10 -0.12 -0.17 0.11 4 6 -0.11 -0.08 -0.10 -0.03 0.17 0.08 0.02 -0.23 -0.04 5 1 -0.07 0.15 0.25 -0.03 0.18 0.09 0.06 0.22 0.03 6 1 0.04 -0.04 0.08 -0.02 -0.03 -0.10 -0.22 0.10 0.08 7 1 -0.06 0.17 -0.06 -0.07 -0.04 -0.03 -0.13 -0.18 0.12 8 1 -0.16 -0.20 -0.27 -0.01 0.31 0.24 0.11 -0.45 -0.19 9 6 -0.07 0.08 -0.04 0.02 -0.07 -0.01 -0.04 0.04 0.04 10 6 0.10 0.02 0.12 0.02 0.00 -0.01 -0.05 -0.08 0.02 11 8 0.17 -0.02 0.12 0.18 -0.18 0.04 0.02 0.11 -0.08 12 8 -0.08 0.07 -0.07 0.17 0.05 0.15 0.23 0.14 0.05 13 8 0.16 0.00 0.05 -0.01 -0.01 0.07 0.09 0.06 -0.10 14 8 -0.07 0.02 -0.08 -0.01 -0.12 0.06 0.05 -0.06 -0.08 15 6 0.05 -0.10 0.06 -0.17 0.04 -0.13 -0.12 0.04 -0.05 16 1 -0.02 -0.25 0.07 -0.07 0.27 -0.15 -0.09 0.20 -0.01 17 1 0.08 -0.09 0.08 -0.22 0.04 -0.17 -0.24 -0.03 -0.09 18 1 0.17 -0.04 0.12 -0.35 -0.04 -0.22 -0.19 0.06 -0.05 19 6 -0.06 -0.09 -0.17 -0.08 0.01 -0.11 0.03 -0.05 0.05 20 1 -0.22 -0.04 -0.20 -0.20 0.09 -0.13 0.13 -0.16 0.06 21 1 0.04 -0.29 -0.31 0.00 -0.07 -0.22 -0.02 -0.06 0.13 22 1 -0.19 -0.01 -0.17 -0.09 0.02 -0.13 -0.06 0.01 0.10 13 14 15 A A A Frequencies -- 346.0613 379.9548 453.1121 Red. masses -- 5.1036 3.7229 4.9114 Frc consts -- 0.3601 0.3167 0.5941 IR Inten -- 10.5206 2.0107 7.1180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.09 0.18 0.10 0.09 -0.05 0.27 -0.04 2 6 -0.07 0.02 0.07 0.07 -0.03 0.01 -0.18 0.06 -0.14 3 6 -0.09 -0.12 0.07 0.05 0.00 0.00 -0.16 -0.04 -0.04 4 6 0.05 -0.05 0.11 0.16 -0.11 -0.16 -0.01 0.05 -0.05 5 1 0.02 -0.15 -0.28 0.23 0.32 0.28 0.04 0.58 0.13 6 1 -0.13 0.15 0.03 0.07 -0.12 0.03 -0.31 0.12 -0.17 7 1 -0.02 -0.27 0.09 0.04 0.06 -0.02 -0.26 -0.04 0.03 8 1 0.14 -0.01 0.23 0.17 -0.34 -0.38 0.11 -0.02 -0.03 9 6 0.01 0.02 0.08 0.03 -0.07 -0.01 0.10 -0.11 0.05 10 6 -0.11 -0.05 -0.07 -0.03 0.03 0.01 -0.02 -0.03 0.06 11 8 0.21 -0.17 -0.09 -0.03 0.04 0.00 0.00 0.05 0.02 12 8 -0.02 -0.04 -0.07 -0.05 -0.09 0.01 -0.09 -0.22 -0.02 13 8 -0.08 0.15 0.00 -0.08 0.12 0.08 0.07 -0.03 -0.03 14 8 0.09 0.12 -0.02 0.00 -0.09 0.04 0.13 0.02 0.09 15 6 0.14 0.07 0.10 -0.06 -0.04 -0.04 0.11 0.08 0.06 16 1 0.09 -0.05 0.12 -0.02 0.05 -0.04 0.11 0.10 0.07 17 1 0.15 0.04 0.12 -0.08 -0.03 -0.06 0.10 0.08 0.06 18 1 0.24 0.12 0.16 -0.12 -0.08 -0.08 0.09 0.05 0.04 19 6 -0.19 0.11 -0.06 -0.16 0.13 -0.02 0.07 -0.07 0.00 20 1 -0.26 0.11 -0.08 -0.24 0.18 -0.04 0.11 -0.10 0.01 21 1 -0.14 0.00 -0.13 -0.10 0.03 -0.11 0.05 -0.04 0.04 22 1 -0.27 0.16 -0.06 -0.20 0.15 -0.04 0.07 -0.06 0.02 16 17 18 A A A Frequencies -- 540.6339 630.0549 660.3995 Red. masses -- 5.5524 4.9292 7.3223 Frc consts -- 0.9562 1.1529 1.8815 IR Inten -- 15.0927 6.3662 5.9391 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.04 -0.01 0.02 0.02 0.01 0.02 0.01 2 6 -0.02 0.19 0.21 -0.03 0.05 0.05 -0.14 -0.06 -0.03 3 6 0.04 0.14 0.01 0.02 0.16 0.24 -0.01 -0.02 0.03 4 6 0.04 0.10 -0.03 -0.01 -0.05 0.00 0.04 -0.11 0.02 5 1 0.04 -0.10 -0.24 0.00 -0.01 -0.07 0.10 0.27 0.07 6 1 0.08 0.45 0.15 -0.35 -0.15 0.03 -0.12 0.05 -0.05 7 1 0.16 0.16 -0.09 0.01 0.12 0.22 -0.27 -0.16 0.27 8 1 0.01 0.09 -0.07 -0.03 -0.36 -0.33 0.07 -0.28 -0.13 9 6 -0.10 0.08 0.33 0.18 -0.01 -0.23 -0.16 -0.07 0.16 10 6 -0.02 0.05 -0.02 -0.07 0.17 -0.03 0.36 0.42 -0.29 11 8 0.06 -0.06 0.01 0.14 -0.12 0.05 -0.10 -0.12 0.06 12 8 -0.07 -0.09 -0.17 -0.07 0.01 0.05 0.10 -0.03 0.00 13 8 -0.01 -0.04 -0.07 -0.12 -0.06 -0.20 -0.07 -0.08 0.06 14 8 0.09 -0.18 -0.03 -0.02 -0.02 0.07 -0.02 0.08 -0.07 15 6 -0.11 -0.10 -0.06 -0.01 -0.01 -0.01 0.03 0.04 0.02 16 1 -0.04 0.19 0.01 0.01 0.04 -0.02 -0.03 -0.14 0.01 17 1 -0.25 -0.14 -0.13 0.00 0.01 -0.01 0.08 0.03 0.06 18 1 -0.22 -0.13 -0.12 -0.05 -0.04 -0.03 0.13 0.09 0.08 19 6 0.05 -0.04 0.00 0.03 -0.04 -0.01 0.01 0.00 0.00 20 1 0.10 -0.08 0.01 0.21 -0.17 0.02 -0.02 0.02 0.00 21 1 0.00 0.05 0.06 -0.11 0.25 0.19 0.01 0.03 -0.01 22 1 0.08 -0.06 0.02 0.14 -0.09 0.06 0.04 -0.03 -0.02 19 20 21 A A A Frequencies -- 699.6565 814.1091 848.4686 Red. masses -- 5.8735 3.9868 2.0208 Frc consts -- 1.6940 1.5568 0.8571 IR Inten -- 39.4208 25.6018 65.2481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.06 -0.05 0.16 -0.05 0.08 0.03 -0.09 -0.02 2 6 0.02 0.17 0.02 -0.14 0.02 0.25 0.03 -0.05 -0.02 3 6 0.07 -0.13 0.01 -0.21 -0.03 -0.13 -0.09 -0.08 -0.04 4 6 -0.08 -0.14 0.14 0.08 0.13 -0.12 0.01 -0.06 -0.07 5 1 -0.13 0.00 -0.23 0.10 -0.48 -0.40 0.03 0.21 0.45 6 1 -0.01 0.19 0.00 -0.22 -0.21 0.26 0.11 0.00 0.00 7 1 0.13 -0.27 0.03 -0.22 0.00 -0.11 -0.18 0.01 0.02 8 1 0.00 -0.19 0.14 0.05 0.28 0.02 0.14 0.41 0.54 9 6 0.22 0.16 -0.13 0.09 -0.02 -0.15 0.01 0.08 0.00 10 6 0.19 0.00 -0.14 0.05 0.04 -0.05 0.01 0.08 0.03 11 8 -0.11 -0.02 -0.08 -0.04 -0.01 -0.02 0.02 0.02 0.08 12 8 -0.16 0.06 -0.05 -0.02 0.00 0.03 -0.04 0.07 -0.04 13 8 0.05 0.01 0.15 0.03 0.00 0.07 -0.04 -0.02 -0.06 14 8 0.09 -0.14 0.12 -0.01 0.00 0.03 0.05 -0.05 0.04 15 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 16 1 0.09 0.33 0.03 0.00 0.00 0.00 0.09 0.23 0.04 17 1 -0.13 -0.04 -0.09 0.00 0.00 0.01 -0.05 0.00 -0.04 18 1 -0.20 -0.13 -0.12 0.01 0.01 0.01 -0.08 -0.05 -0.05 19 6 -0.02 0.04 0.01 0.04 -0.04 0.00 -0.02 0.01 -0.01 20 1 -0.17 0.14 -0.01 -0.02 0.01 -0.01 0.08 -0.07 0.01 21 1 0.10 -0.19 -0.16 0.08 -0.13 -0.07 -0.10 0.17 0.11 22 1 -0.10 0.07 -0.05 0.00 -0.01 -0.02 0.04 -0.02 0.03 22 23 24 A A A Frequencies -- 878.2022 895.8348 952.7644 Red. masses -- 1.6236 1.7114 2.7196 Frc consts -- 0.7378 0.8092 1.4546 IR Inten -- 16.1635 11.5881 21.7557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.04 0.04 -0.14 -0.03 0.04 0.02 0.15 2 6 -0.07 0.06 0.08 -0.04 -0.03 -0.02 -0.13 -0.05 -0.12 3 6 0.08 0.07 0.02 -0.01 0.04 0.04 0.11 0.10 0.05 4 6 0.00 -0.08 -0.03 0.01 0.12 0.02 0.01 -0.09 -0.07 5 1 0.10 0.42 0.30 0.03 0.24 0.59 0.05 -0.29 -0.39 6 1 -0.33 0.18 -0.02 -0.31 0.09 -0.08 -0.33 -0.20 -0.10 7 1 0.21 0.26 -0.17 -0.11 -0.13 0.16 -0.01 0.17 0.07 8 1 -0.02 0.38 0.43 -0.21 -0.17 -0.47 -0.24 0.34 0.18 9 6 0.04 -0.04 -0.03 -0.01 0.04 0.00 -0.12 0.01 0.00 10 6 0.00 -0.03 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 -0.01 11 8 -0.01 -0.01 -0.04 -0.01 -0.02 -0.05 0.00 -0.02 -0.05 12 8 0.02 -0.04 0.03 -0.02 0.04 -0.02 -0.02 0.05 -0.03 13 8 0.02 0.01 0.03 0.02 0.01 0.04 0.01 0.01 0.01 14 8 -0.04 0.04 -0.02 0.03 -0.03 0.02 0.04 -0.09 0.02 15 6 -0.03 -0.01 -0.02 0.03 0.01 0.02 0.10 0.08 0.06 16 1 -0.07 -0.17 -0.04 0.06 0.15 0.03 0.17 0.38 0.09 17 1 0.02 -0.01 0.02 -0.03 0.01 -0.02 -0.02 0.05 -0.03 18 1 0.05 0.04 0.03 -0.04 -0.03 -0.03 -0.09 -0.05 -0.06 19 6 0.01 0.00 0.01 0.03 -0.02 0.01 0.01 0.00 0.01 20 1 -0.04 0.04 0.00 -0.05 0.04 -0.01 -0.05 0.05 0.00 21 1 0.05 -0.08 -0.05 0.08 -0.13 -0.08 0.06 -0.09 -0.06 22 1 -0.02 0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.02 25 26 27 A A A Frequencies -- 975.9313 1001.6280 1045.0779 Red. masses -- 2.5551 1.7461 1.0775 Frc consts -- 1.4338 1.0321 0.6934 IR Inten -- 7.6272 27.7568 1.8230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.02 -0.04 0.02 -0.08 0.00 0.02 0.01 2 6 0.15 -0.01 -0.04 0.02 -0.05 0.04 0.02 -0.03 -0.01 3 6 -0.07 -0.01 0.19 -0.06 0.07 0.02 -0.03 -0.01 -0.01 4 6 -0.05 0.02 -0.17 0.00 -0.02 0.04 0.00 0.02 0.03 5 1 -0.26 -0.42 0.23 0.10 0.32 -0.08 -0.20 -0.33 0.22 6 1 -0.13 0.10 -0.09 0.43 -0.41 0.19 -0.38 0.14 -0.12 7 1 -0.19 -0.20 0.34 0.06 0.26 -0.14 0.18 0.39 -0.33 8 1 0.15 0.25 0.26 0.31 -0.19 0.12 0.46 -0.31 0.08 9 6 0.03 0.02 0.05 -0.05 -0.01 -0.02 -0.02 0.00 0.00 10 6 -0.05 0.02 -0.06 -0.08 0.05 -0.03 0.02 0.00 0.00 11 8 -0.01 -0.04 -0.06 0.00 -0.02 -0.03 0.00 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 13 8 0.01 0.03 0.05 -0.01 0.05 0.05 0.00 0.00 0.00 14 8 0.00 0.04 -0.01 0.00 -0.03 0.00 -0.01 -0.02 -0.01 15 6 -0.05 -0.04 -0.03 0.04 0.02 0.03 0.02 0.01 0.01 16 1 -0.07 -0.15 -0.04 0.07 0.17 0.04 0.03 0.07 0.01 17 1 0.02 -0.01 0.01 -0.02 0.01 -0.02 -0.01 0.01 -0.01 18 1 0.02 -0.01 0.01 -0.05 -0.03 -0.03 -0.03 -0.02 -0.02 19 6 0.07 -0.05 0.01 0.10 -0.08 0.00 -0.01 0.01 -0.01 20 1 -0.10 0.06 -0.01 -0.08 0.06 -0.02 0.02 -0.03 0.00 21 1 0.17 -0.28 -0.15 0.18 -0.28 -0.15 -0.03 0.03 0.03 22 1 -0.06 0.02 -0.04 -0.03 0.00 -0.05 -0.01 0.01 0.02 28 29 30 A A A Frequencies -- 1066.8151 1068.0026 1072.4386 Red. masses -- 1.3194 1.2620 4.0836 Frc consts -- 0.8847 0.8481 2.7672 IR Inten -- 6.2062 4.7946 10.0678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.03 -0.08 0.13 2 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.06 0.01 -0.12 3 6 -0.01 0.00 -0.02 0.00 0.01 0.00 0.01 0.02 -0.18 4 6 0.01 -0.01 0.02 0.00 0.00 -0.01 0.06 -0.12 0.10 5 1 0.03 0.02 -0.04 -0.02 -0.02 0.04 0.03 -0.18 -0.04 6 1 -0.05 -0.01 -0.02 0.01 -0.04 0.01 -0.13 0.45 -0.21 7 1 0.00 0.04 -0.03 -0.01 -0.02 0.02 0.01 -0.11 -0.08 8 1 -0.03 -0.01 -0.01 0.07 -0.02 0.03 -0.06 -0.13 0.00 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.09 0.05 0.04 10 6 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.13 0.10 0.01 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 0.06 12 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 13 8 -0.02 0.01 0.01 0.05 0.03 -0.02 -0.10 0.14 0.03 14 8 0.06 0.01 -0.03 0.01 0.00 -0.01 0.04 0.05 0.05 15 6 -0.10 -0.02 0.09 -0.01 0.00 0.02 -0.06 -0.06 -0.09 16 1 0.02 -0.17 -0.27 0.01 -0.01 -0.04 -0.15 -0.24 0.03 17 1 0.45 0.56 0.06 0.08 0.10 0.01 -0.10 -0.23 0.02 18 1 -0.12 -0.46 -0.29 -0.03 -0.09 -0.06 0.15 0.23 0.17 19 6 0.03 -0.01 -0.01 -0.09 -0.07 0.06 0.15 -0.19 -0.02 20 1 0.02 -0.08 -0.02 -0.15 0.53 0.09 -0.09 0.14 -0.02 21 1 0.01 -0.06 0.01 0.03 0.29 -0.09 0.18 -0.19 -0.14 22 1 -0.08 0.06 0.04 0.51 -0.43 -0.30 0.09 -0.13 -0.12 31 32 33 A A A Frequencies -- 1093.2055 1104.2211 1118.5687 Red. masses -- 1.6652 2.5030 1.9637 Frc consts -- 1.1725 1.7981 1.4476 IR Inten -- 18.8698 12.8977 135.2325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.03 0.01 0.00 -0.01 0.01 2 6 0.10 -0.09 -0.01 -0.11 -0.03 -0.05 -0.03 0.02 0.00 3 6 -0.08 -0.06 0.06 0.01 0.11 -0.01 0.02 0.00 -0.05 4 6 -0.02 0.01 0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 5 1 0.26 0.34 -0.42 -0.04 -0.07 0.09 -0.04 -0.07 0.05 6 1 -0.37 0.00 -0.10 0.13 -0.50 0.11 0.01 0.12 -0.02 7 1 0.07 0.40 -0.25 -0.37 0.29 0.17 0.08 -0.20 0.00 8 1 -0.35 0.13 -0.14 0.36 -0.17 0.12 0.08 -0.05 0.02 9 6 -0.01 0.02 0.03 0.02 0.05 0.04 -0.02 -0.03 -0.02 10 6 0.03 0.00 -0.01 0.04 -0.07 0.00 -0.05 0.04 0.01 11 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.05 0.02 0.01 0.04 12 8 0.00 0.02 -0.01 -0.02 0.03 -0.02 0.01 -0.02 0.01 13 8 0.00 0.01 0.00 0.05 -0.05 -0.01 0.02 -0.08 -0.08 14 8 0.04 0.07 0.03 0.12 0.09 0.09 0.00 0.11 -0.01 15 6 -0.03 -0.10 -0.03 -0.11 -0.11 -0.09 0.02 -0.13 0.02 16 1 0.03 0.12 0.04 -0.14 -0.24 -0.01 0.18 0.43 0.07 17 1 -0.10 -0.10 -0.05 0.03 -0.12 0.05 -0.16 -0.03 -0.15 18 1 -0.06 -0.02 0.01 0.15 0.13 0.13 -0.28 -0.20 -0.13 19 6 -0.01 -0.01 0.00 -0.05 0.07 0.02 0.01 0.08 0.11 20 1 0.00 0.04 0.01 0.01 -0.03 0.01 -0.29 0.22 0.02 21 1 -0.01 0.05 0.01 -0.04 0.03 0.02 0.24 -0.37 -0.23 22 1 0.05 -0.05 -0.02 -0.03 0.05 0.03 -0.16 0.13 -0.10 34 35 36 A A A Frequencies -- 1120.4145 1162.3127 1164.2128 Red. masses -- 1.8409 1.5680 1.5540 Frc consts -- 1.3616 1.2481 1.2410 IR Inten -- 23.9833 174.6831 11.0849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.02 -0.03 0.03 0.02 -0.04 2 6 -0.02 0.01 0.02 -0.02 0.02 -0.01 -0.08 0.07 -0.05 3 6 0.03 0.05 -0.02 0.02 -0.04 0.01 -0.01 -0.08 0.08 4 6 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.05 0.00 0.02 5 1 -0.06 -0.06 0.08 -0.07 -0.07 0.11 -0.21 -0.32 0.34 6 1 0.01 -0.01 0.02 -0.16 -0.36 0.04 0.43 -0.11 0.08 7 1 -0.09 -0.18 0.16 0.65 -0.43 -0.28 0.10 0.42 -0.21 8 1 0.11 -0.03 0.06 -0.06 0.06 -0.03 -0.42 0.20 -0.16 9 6 -0.02 -0.02 -0.01 -0.08 -0.02 -0.02 -0.01 -0.02 -0.02 10 6 0.01 -0.03 0.00 -0.09 0.08 -0.03 0.06 -0.01 0.00 11 8 -0.01 0.00 -0.03 0.00 0.01 0.03 0.00 0.00 0.00 12 8 0.02 -0.02 0.02 0.00 0.02 -0.01 0.00 -0.02 0.01 13 8 -0.01 0.07 0.08 0.05 -0.02 0.04 -0.05 0.03 -0.02 14 8 -0.01 0.10 -0.01 0.07 0.01 0.05 0.01 0.03 0.01 15 6 0.03 -0.12 0.03 -0.03 -0.02 -0.03 0.00 -0.03 0.00 16 1 0.18 0.43 0.07 -0.04 -0.05 0.02 0.02 0.06 0.01 17 1 -0.17 -0.03 -0.15 0.08 -0.02 0.06 -0.02 0.00 -0.02 18 1 -0.27 -0.20 -0.12 0.12 0.06 0.07 -0.03 -0.02 -0.01 19 6 0.00 -0.07 -0.11 -0.02 0.01 -0.02 0.02 -0.03 0.00 20 1 0.30 -0.24 -0.02 0.13 -0.09 0.01 -0.06 0.06 -0.01 21 1 -0.23 0.35 0.23 -0.05 0.04 0.05 0.02 0.01 -0.02 22 1 0.15 -0.11 0.12 0.09 -0.04 0.07 -0.03 0.00 -0.04 37 38 39 A A A Frequencies -- 1181.5457 1207.5691 1227.1221 Red. masses -- 2.5174 2.6891 2.0333 Frc consts -- 2.0707 2.3104 1.8040 IR Inten -- 73.2348 18.9156 139.7724 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.09 0.00 -0.13 0.12 0.00 0.06 -0.03 2 6 -0.04 0.01 -0.09 -0.06 0.07 -0.06 0.04 -0.06 0.08 3 6 -0.08 0.01 0.06 0.07 -0.10 0.11 0.00 0.04 -0.02 4 6 0.02 -0.02 0.01 -0.12 0.15 -0.12 0.01 -0.03 0.02 5 1 0.11 0.02 -0.07 0.26 0.30 -0.29 -0.07 -0.08 0.05 6 1 0.54 0.53 -0.07 0.30 0.27 -0.03 0.17 0.66 -0.09 7 1 0.02 0.29 -0.13 0.26 -0.03 -0.10 -0.20 0.06 0.13 8 1 -0.01 -0.03 -0.01 0.53 -0.19 0.10 -0.09 0.03 -0.02 9 6 0.07 0.01 0.00 -0.06 -0.04 -0.06 -0.16 -0.08 -0.14 10 6 -0.14 0.09 -0.06 0.08 -0.03 0.02 -0.01 0.00 0.00 11 8 -0.01 -0.03 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 13 8 0.15 -0.08 0.08 -0.07 0.05 -0.02 0.01 0.00 0.00 14 8 -0.04 0.00 -0.02 0.04 0.01 0.03 0.09 -0.01 0.06 15 6 0.01 0.00 0.01 -0.02 -0.02 -0.01 -0.05 0.00 -0.04 16 1 0.01 0.00 -0.02 0.00 0.04 0.03 -0.01 0.18 0.13 17 1 -0.04 0.02 -0.04 0.07 0.00 0.05 0.30 -0.11 0.30 18 1 -0.08 -0.03 -0.04 0.07 0.02 0.03 0.32 -0.05 0.02 19 6 -0.08 0.07 -0.02 0.03 -0.04 0.00 0.00 0.01 0.00 20 1 0.25 -0.16 0.04 -0.09 0.04 -0.02 0.00 0.01 0.00 21 1 -0.08 0.00 0.06 -0.01 0.07 0.01 -0.02 -0.03 0.02 22 1 0.19 -0.08 0.15 -0.07 0.02 -0.07 0.03 -0.01 0.03 40 41 42 A A A Frequencies -- 1237.0370 1237.7987 1246.9163 Red. masses -- 1.0572 1.0568 1.0779 Frc consts -- 0.9531 0.9540 0.9874 IR Inten -- 30.1402 30.8372 37.5006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 6 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 9 6 -0.01 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 0.01 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.02 0.00 -0.02 14 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.31 0.10 -0.64 0.01 0.01 -0.01 0.00 0.02 0.02 17 1 -0.34 -0.09 -0.17 0.00 -0.01 0.01 0.02 -0.04 0.04 18 1 0.55 -0.08 0.06 0.03 -0.01 0.00 0.02 -0.03 -0.02 19 6 0.00 0.00 0.00 -0.04 -0.04 0.03 -0.03 -0.01 -0.05 20 1 -0.01 0.00 0.00 0.54 0.05 0.16 0.30 0.50 0.12 21 1 -0.01 -0.01 0.02 0.34 0.38 -0.50 0.02 -0.35 -0.06 22 1 0.01 -0.01 0.01 -0.35 0.17 -0.09 0.15 0.00 0.69 43 44 45 A A A Frequencies -- 1248.5654 1290.7950 1322.0753 Red. masses -- 1.1560 2.4947 3.0806 Frc consts -- 1.0617 2.4490 3.1724 IR Inten -- 62.8730 143.7415 16.6955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.01 -0.07 0.03 0.00 0.09 -0.07 2 6 0.00 0.02 -0.02 0.12 0.24 -0.02 -0.12 -0.18 0.09 3 6 -0.01 -0.01 0.00 0.07 -0.12 -0.05 0.23 -0.17 -0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.03 -0.07 0.08 -0.05 5 1 0.02 0.02 -0.01 0.04 0.03 -0.01 -0.07 -0.02 -0.01 6 1 -0.04 -0.17 0.02 -0.32 -0.36 0.02 0.01 0.09 0.03 7 1 0.02 0.01 -0.02 -0.56 0.41 0.20 -0.23 0.29 0.12 8 1 0.01 0.00 0.00 0.01 -0.03 0.01 0.05 0.00 -0.05 9 6 0.05 0.02 0.04 -0.11 -0.06 -0.04 0.06 0.03 0.02 10 6 0.00 0.00 0.00 -0.09 0.07 -0.01 -0.09 0.06 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 12 8 0.01 -0.01 0.00 0.02 -0.04 0.01 -0.01 0.03 -0.01 13 8 0.00 0.00 0.00 0.02 0.00 0.02 -0.02 0.03 0.02 14 8 -0.04 0.01 -0.03 0.01 -0.01 0.01 0.01 0.02 0.01 15 6 -0.03 0.04 -0.02 0.01 0.00 0.00 0.01 0.02 0.01 16 1 0.00 0.27 0.17 0.03 0.07 0.01 -0.06 -0.22 -0.04 17 1 0.16 -0.48 0.46 0.05 0.08 -0.02 -0.17 -0.16 -0.01 18 1 0.30 -0.44 -0.29 0.04 0.10 0.08 -0.13 -0.17 -0.15 19 6 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 20 1 -0.04 -0.05 -0.01 0.09 -0.19 0.00 0.23 -0.37 0.02 21 1 -0.01 0.02 0.01 0.05 -0.07 -0.06 0.12 -0.27 -0.18 22 1 -0.01 0.00 -0.07 0.11 -0.08 -0.10 0.31 -0.20 -0.15 46 47 48 A A A Frequencies -- 1334.3547 1337.4192 1717.0701 Red. masses -- 1.2166 1.4788 7.0349 Frc consts -- 1.2763 1.5584 12.2203 IR Inten -- 80.6366 72.6537 0.5717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.50 0.08 -0.12 2 6 0.01 0.02 0.00 0.03 0.05 -0.02 0.00 0.05 -0.03 3 6 0.01 -0.01 -0.01 -0.08 0.07 0.01 -0.03 0.05 -0.02 4 6 0.00 0.00 0.00 0.02 -0.02 0.01 -0.49 -0.10 0.14 5 1 0.00 0.00 0.00 0.02 0.00 0.01 0.39 -0.22 0.15 6 1 -0.01 0.02 -0.01 0.02 0.02 -0.02 0.05 -0.06 -0.02 7 1 -0.05 0.04 0.02 0.12 -0.13 -0.05 -0.02 -0.09 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.17 -0.32 0.30 9 6 -0.04 -0.02 -0.03 -0.05 -0.02 -0.02 -0.02 0.04 -0.01 10 6 -0.02 0.02 0.00 0.08 -0.05 0.01 0.01 0.00 0.02 11 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 13 8 0.03 -0.02 0.01 -0.05 0.03 -0.02 0.00 0.00 0.00 14 8 0.05 0.02 0.03 0.03 0.01 0.02 0.00 0.00 0.00 15 6 0.04 0.06 0.02 0.02 0.03 0.01 0.00 0.00 0.00 16 1 -0.11 -0.47 -0.08 -0.06 -0.28 -0.05 0.00 -0.01 0.00 17 1 -0.36 -0.33 -0.04 -0.21 -0.19 -0.02 0.00 0.00 0.00 18 1 -0.25 -0.31 -0.29 -0.15 -0.17 -0.17 0.00 0.00 0.00 19 6 0.03 -0.03 -0.01 -0.05 0.05 0.02 0.00 0.00 0.00 20 1 -0.16 0.24 -0.02 0.26 -0.39 0.03 0.00 0.00 0.00 21 1 -0.09 0.23 0.15 0.15 -0.39 -0.25 0.00 0.00 0.00 22 1 -0.23 0.14 0.10 0.38 -0.23 -0.15 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1810.5605 1826.2407 2672.5777 Red. masses -- 12.7042 11.7843 1.0910 Frc consts -- 24.5370 23.1564 4.5912 IR Inten -- 445.9217 317.6148 45.7602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 -0.09 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.02 -0.06 -0.06 0.00 0.00 0.00 4 6 0.04 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 6 1 -0.07 0.02 0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 7 1 -0.03 0.06 -0.02 0.24 -0.17 -0.01 0.00 0.00 0.00 8 1 0.03 0.03 -0.03 -0.01 0.03 -0.01 0.00 0.00 0.00 9 6 -0.22 0.73 -0.22 -0.04 0.16 -0.04 0.00 0.00 0.00 10 6 -0.03 -0.07 -0.16 0.11 0.35 0.67 0.00 0.00 0.00 11 8 0.02 0.04 0.10 -0.10 -0.20 -0.44 0.00 0.00 0.00 12 8 0.17 -0.46 0.17 0.03 -0.10 0.03 0.00 0.00 0.00 13 8 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.00 0.00 0.00 14 8 0.02 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 16 1 -0.04 -0.11 -0.03 -0.01 -0.03 0.00 0.01 0.00 -0.01 17 1 -0.05 -0.01 -0.03 -0.01 -0.01 -0.01 -0.06 0.06 0.07 18 1 -0.07 -0.01 -0.01 -0.02 0.00 0.00 -0.02 -0.07 0.09 19 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.04 -0.05 0.06 20 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.16 0.06 -0.68 21 1 -0.01 0.02 0.01 0.05 -0.09 -0.05 -0.01 -0.03 0.03 22 1 -0.01 0.00 -0.01 0.05 -0.03 0.02 0.34 0.59 -0.06 52 53 54 A A A Frequencies -- 2672.6470 2689.2135 2689.4706 Red. masses -- 1.0910 1.0916 1.0919 Frc consts -- 4.5916 4.6512 4.6534 IR Inten -- 78.6850 93.1419 30.7540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.01 -0.01 -0.05 -0.01 0.01 0.03 7 1 0.00 0.00 0.00 0.04 0.02 0.05 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.01 0.08 0.03 -0.03 0.01 -0.06 0.05 -0.02 16 1 0.00 -0.01 0.05 -0.32 0.11 -0.14 0.58 -0.19 0.25 17 1 0.37 -0.35 -0.47 -0.10 0.09 0.16 0.19 -0.17 -0.30 18 1 0.09 0.43 -0.54 0.05 0.13 -0.18 -0.09 -0.23 0.32 19 6 -0.01 -0.01 0.01 0.05 0.02 0.05 0.03 0.01 0.03 20 1 0.02 0.01 -0.11 0.13 0.06 -0.38 0.07 0.03 -0.20 21 1 0.00 0.00 0.01 -0.54 0.00 -0.37 -0.30 0.00 -0.21 22 1 0.06 0.10 -0.01 -0.19 -0.35 0.08 -0.11 -0.20 0.04 55 56 57 A A A Frequencies -- 2691.9878 2704.7511 2755.9343 Red. masses -- 1.0660 1.0667 1.0222 Frc consts -- 4.5515 4.5976 4.5743 IR Inten -- 63.5348 185.1681 42.2391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 -0.06 0.00 -0.01 -0.04 0.00 0.00 0.00 3 6 0.03 0.01 0.03 -0.03 -0.02 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 6 1 -0.14 0.18 0.79 -0.10 0.12 0.54 0.00 0.00 0.00 7 1 -0.31 -0.18 -0.43 0.45 0.27 0.63 0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -0.02 -0.02 -0.01 16 1 -0.04 0.01 -0.02 0.00 0.00 0.00 0.41 -0.15 0.18 17 1 -0.02 0.02 0.03 -0.01 0.01 0.01 -0.22 0.19 0.28 18 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.05 0.23 -0.31 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 20 1 0.01 0.00 -0.02 -0.01 0.00 0.02 0.08 0.05 -0.35 21 1 -0.04 0.00 -0.03 0.01 0.00 0.01 0.36 0.01 0.25 22 1 -0.01 -0.02 0.01 0.01 0.02 0.00 -0.19 -0.32 0.05 58 59 60 A A A Frequencies -- 2756.2822 2783.8540 2798.0469 Red. masses -- 1.0222 1.0775 1.1026 Frc consts -- 4.5756 4.9198 5.0862 IR Inten -- 15.1488 152.0335 100.6803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 -0.03 0.03 0.04 0.04 -0.04 5 1 0.01 -0.01 0.00 0.70 -0.28 0.18 0.57 -0.23 0.14 6 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 7 1 0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 8 1 -0.01 -0.01 0.01 0.32 0.39 -0.38 -0.39 -0.48 0.46 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 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.38 0.14 -0.16 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.21 -0.18 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.21 0.29 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.05 -0.37 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.39 0.01 0.27 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 -0.21 -0.34 0.05 0.00 0.00 0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1273.569502604.420163295.53234 X 0.99994 -0.00472 0.00940 Y 0.00455 0.99983 0.01771 Z -0.00948 -0.01767 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06801 0.03326 0.02628 Rotational constants (GHZ): 1.41707 0.69295 0.54763 Zero-point vibrational energy 413450.1 (Joules/Mol) 98.81694 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.37 49.44 58.35 64.93 129.65 (Kelvin) 136.40 196.11 236.84 256.11 317.14 404.02 416.50 497.90 546.67 651.93 777.85 906.51 950.17 1006.65 1171.32 1220.76 1263.54 1288.90 1370.81 1404.15 1441.12 1503.63 1534.91 1536.62 1543.00 1572.88 1588.73 1609.37 1612.02 1672.31 1675.04 1699.98 1737.42 1765.55 1779.82 1780.91 1794.03 1796.40 1857.16 1902.17 1919.84 1924.25 2470.48 2604.99 2627.55 3845.24 3845.34 3869.17 3869.54 3873.17 3891.53 3965.17 3965.67 4005.34 4025.76 Zero-point correction= 0.157475 (Hartree/Particle) Thermal correction to Energy= 0.170885 Thermal correction to Enthalpy= 0.171829 Thermal correction to Gibbs Free Energy= 0.114180 Sum of electronic and zero-point Energies= -0.049650 Sum of electronic and thermal Energies= -0.036240 Sum of electronic and thermal Enthalpies= -0.035296 Sum of electronic and thermal Free Energies= -0.092945 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.232 45.214 121.332 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.770 Vibrational 105.454 39.253 49.261 Vibration 1 0.593 1.986 6.964 Vibration 2 0.594 1.983 5.560 Vibration 3 0.594 1.981 5.232 Vibration 4 0.595 1.979 5.020 Vibration 5 0.602 1.956 3.658 Vibration 6 0.603 1.953 3.558 Vibration 7 0.614 1.917 2.855 Vibration 8 0.623 1.886 2.496 Vibration 9 0.628 1.869 2.349 Vibration 10 0.647 1.810 1.956 Vibration 11 0.680 1.709 1.529 Vibration 12 0.686 1.693 1.477 Vibration 13 0.724 1.583 1.184 Vibration 14 0.750 1.513 1.039 Vibration 15 0.812 1.354 0.786 Vibration 16 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.302565D-52 -52.519181 -120.929883 Total V=0 0.820452D+20 19.914053 45.853802 Vib (Bot) 0.293287D-66 -66.532708 -153.197221 Vib (Bot) 1 0.122291D+02 1.087395 2.503819 Vib (Bot) 2 0.602359D+01 0.779856 1.795684 Vib (Bot) 3 0.510122D+01 0.707674 1.629481 Vib (Bot) 4 0.458245D+01 0.661098 1.522235 Vib (Bot) 5 0.228171D+01 0.358261 0.824927 Vib (Bot) 6 0.216683D+01 0.335825 0.773265 Vib (Bot) 7 0.149327D+01 0.174138 0.400968 Vib (Bot) 8 0.122636D+01 0.088619 0.204053 Vib (Bot) 9 0.112913D+01 0.052746 0.121451 Vib (Bot) 10 0.897226D+00 -0.047098 -0.108447 Vib (Bot) 11 0.684375D+00 -0.164706 -0.379249 Vib (Bot) 12 0.660790D+00 -0.179936 -0.414319 Vib (Bot) 13 0.534499D+00 -0.272053 -0.626426 Vib (Bot) 14 0.475876D+00 -0.322506 -0.742598 Vib (Bot) 15 0.377508D+00 -0.423074 -0.974163 Vib (Bot) 16 0.292878D+00 -0.533313 -1.227998 Vib (V=0) 0.795292D+06 5.900526 13.586464 Vib (V=0) 1 0.127393D+02 1.105147 2.544694 Vib (V=0) 2 0.654431D+01 0.815864 1.878596 Vib (V=0) 3 0.562567D+01 0.750174 1.727340 Vib (V=0) 4 0.510965D+01 0.708391 1.631131 Vib (V=0) 5 0.283586D+01 0.452684 1.042344 Vib (V=0) 6 0.272377D+01 0.435170 1.002017 Vib (V=0) 7 0.207475D+01 0.316967 0.729843 Vib (V=0) 8 0.182437D+01 0.261114 0.601237 Vib (V=0) 9 0.173489D+01 0.239271 0.550942 Vib (V=0) 10 0.152714D+01 0.183879 0.423396 Vib (V=0) 11 0.134757D+01 0.129550 0.298300 Vib (V=0) 12 0.132864D+01 0.123407 0.284156 Vib (V=0) 13 0.123191D+01 0.090578 0.208564 Vib (V=0) 14 0.119026D+01 0.075642 0.174171 Vib (V=0) 15 0.112651D+01 0.051734 0.119123 Vib (V=0) 16 0.107946D+01 0.033208 0.076464 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.118352D+07 6.073176 13.984005 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000895 0.000001433 0.000004266 2 6 -0.000000017 0.000001335 -0.000001584 3 6 0.000000827 -0.000000968 -0.000000685 4 6 -0.000001381 -0.000001889 -0.000003674 5 1 -0.000000265 -0.000000693 -0.000002174 6 1 0.000000018 0.000000071 0.000000523 7 1 -0.000000222 0.000000297 0.000000172 8 1 0.000000532 0.000001401 0.000001722 9 6 -0.000000724 -0.000003262 0.000002091 10 6 0.000000153 0.000001476 0.000002535 11 8 0.000000172 -0.000000872 -0.000001896 12 8 0.000001795 0.000002120 -0.000001364 13 8 -0.000001061 -0.000001791 -0.000001363 14 8 0.000000732 -0.000000305 -0.000000109 15 6 -0.000001512 0.000001058 0.000000514 16 1 -0.000001263 -0.000000387 0.000000867 17 1 0.000000151 -0.000000268 -0.000001208 18 1 0.000001021 -0.000000060 0.000000254 19 6 -0.000000225 0.000001175 0.000000588 20 1 0.000000166 0.000000755 0.000000337 21 1 0.000000050 -0.000000824 -0.000000436 22 1 0.000000160 0.000000199 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004266 RMS 0.000001320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002795 RMS 0.000000691 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 --- 0.00025 0.00031 0.00045 0.00159 0.00585 Eigenvalues --- 0.01019 0.01273 0.01535 0.01550 0.02959 Eigenvalues --- 0.03211 0.03474 0.03739 0.04086 0.04143 Eigenvalues --- 0.04928 0.05312 0.06002 0.06012 0.06037 Eigenvalues --- 0.06045 0.06137 0.07886 0.07949 0.08358 Eigenvalues --- 0.11361 0.11402 0.13460 0.13818 0.14279 Eigenvalues --- 0.14295 0.14853 0.14876 0.16289 0.17057 Eigenvalues --- 0.17491 0.21313 0.21523 0.21948 0.23219 Eigenvalues --- 0.25770 0.25868 0.25885 0.26073 0.26298 Eigenvalues --- 0.26318 0.27683 0.27704 0.27723 0.28684 Eigenvalues --- 0.33029 0.36377 0.36905 0.39875 0.42237 Eigenvalues --- 0.50440 0.50622 0.63167 0.91836 0.92342 Angle between quadratic step and forces= 82.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015081 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88703 0.00000 0.00000 0.00000 0.00000 2.88703 R2 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98632 0.00000 0.00000 0.00000 0.00000 2.98632 R5 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 R6 2.84360 0.00000 0.00000 0.00000 0.00000 2.84360 R7 2.88859 0.00000 0.00000 0.00000 0.00000 2.88859 R8 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 R9 2.84823 0.00000 0.00000 0.00000 0.00000 2.84824 R10 2.01082 0.00000 0.00000 0.00000 0.00000 2.01082 R11 2.28179 0.00000 0.00000 0.00000 0.00000 2.28179 R12 2.59544 0.00000 0.00000 0.00000 0.00000 2.59545 R13 2.27804 0.00000 0.00000 0.00000 0.00000 2.27804 R14 2.60164 0.00000 0.00000 0.00000 0.00000 2.60163 R15 2.74707 0.00000 0.00000 0.00000 0.00000 2.74708 R16 2.74938 0.00000 0.00000 0.00000 0.00000 2.74939 R17 2.06874 0.00000 0.00000 0.00000 0.00000 2.06875 R18 2.06960 0.00000 0.00000 0.00000 0.00000 2.06959 R19 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 R20 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R21 2.06856 0.00000 0.00000 0.00000 0.00000 2.06857 R22 2.06966 0.00000 0.00000 0.00000 0.00000 2.06966 A1 1.64952 0.00000 0.00000 0.00000 0.00000 1.64952 A2 2.23442 0.00000 0.00000 -0.00001 -0.00001 2.23440 A3 2.39918 0.00000 0.00000 0.00001 0.00001 2.39919 A4 1.49268 0.00000 0.00000 0.00000 0.00000 1.49268 A5 1.98918 0.00000 0.00000 0.00001 0.00001 1.98918 A6 2.05822 0.00000 0.00000 -0.00001 -0.00001 2.05821 A7 1.96259 0.00000 0.00000 0.00001 0.00001 1.96260 A8 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 A9 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A10 1.49279 0.00000 0.00000 0.00000 0.00000 1.49279 A11 1.96588 0.00000 0.00000 0.00000 0.00000 1.96587 A12 2.04223 0.00000 0.00000 -0.00001 -0.00001 2.04222 A13 2.00209 0.00000 0.00000 0.00000 0.00000 2.00209 A14 2.00231 0.00000 0.00000 0.00001 0.00001 2.00232 A15 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A16 1.64816 0.00000 0.00000 0.00000 0.00000 1.64816 A17 2.39378 0.00000 0.00000 0.00001 0.00001 2.39379 A18 2.24123 0.00000 0.00000 -0.00001 -0.00001 2.24122 A19 2.23469 0.00000 0.00000 0.00000 0.00000 2.23468 A20 1.90956 0.00000 0.00000 0.00000 0.00000 1.90956 A21 2.13741 0.00000 0.00000 0.00000 0.00000 2.13741 A22 2.27278 0.00000 0.00000 0.00000 0.00000 2.27277 A23 1.87281 0.00000 0.00000 -0.00001 -0.00001 1.87280 A24 2.13706 0.00000 0.00000 0.00001 0.00001 2.13707 A25 2.03823 0.00000 0.00000 0.00001 0.00001 2.03824 A26 2.03290 0.00000 0.00000 -0.00001 -0.00001 2.03289 A27 1.78951 0.00000 0.00000 0.00000 0.00000 1.78951 A28 1.89639 0.00000 0.00000 0.00002 0.00002 1.89642 A29 1.92452 0.00000 0.00000 -0.00003 -0.00003 1.92449 A30 1.95422 0.00000 0.00000 0.00000 0.00000 1.95423 A31 1.95852 0.00000 0.00000 0.00001 0.00001 1.95853 A32 1.93475 0.00000 0.00000 -0.00001 -0.00001 1.93474 A33 1.92511 0.00000 0.00000 0.00002 0.00002 1.92513 A34 1.79249 0.00000 0.00000 -0.00001 -0.00001 1.79249 A35 1.89371 0.00000 0.00000 -0.00001 -0.00001 1.89370 A36 1.95775 0.00000 0.00000 0.00000 0.00000 1.95775 A37 1.93517 0.00000 0.00000 -0.00001 -0.00001 1.93516 A38 1.95377 0.00000 0.00000 0.00001 0.00001 1.95377 D1 -0.00709 0.00000 0.00000 0.00001 0.00001 -0.00708 D2 1.95822 0.00000 0.00000 0.00002 0.00002 1.95824 D3 -2.08200 0.00000 0.00000 0.00002 0.00002 -2.08198 D4 3.12346 0.00000 0.00000 0.00007 0.00007 3.12353 D5 -1.19441 0.00000 0.00000 0.00008 0.00008 -1.19433 D6 1.04855 0.00000 0.00000 0.00008 0.00008 1.04863 D7 0.00733 0.00000 0.00000 -0.00001 -0.00001 0.00732 D8 -3.14087 0.00000 0.00000 -0.00008 -0.00008 -3.14095 D9 -3.12139 0.00000 0.00000 -0.00008 -0.00008 -3.12148 D10 0.01359 0.00000 0.00000 -0.00015 -0.00015 0.01344 D11 0.00623 0.00000 0.00000 -0.00001 -0.00001 0.00621 D12 2.01236 0.00000 0.00000 -0.00001 -0.00001 2.01235 D13 -2.01022 0.00000 0.00000 -0.00002 -0.00002 -2.01024 D14 -1.98548 0.00000 0.00000 -0.00002 -0.00002 -1.98550 D15 0.02066 0.00000 0.00000 -0.00002 -0.00002 0.02064 D16 2.28126 0.00000 0.00000 -0.00003 -0.00003 2.28123 D17 2.08789 0.00000 0.00000 -0.00003 -0.00003 2.08786 D18 -2.18916 0.00000 0.00000 -0.00003 -0.00003 -2.18918 D19 0.07145 0.00000 0.00000 -0.00004 -0.00004 0.07141 D20 2.76045 0.00000 0.00000 -0.00013 -0.00013 2.76032 D21 -0.44011 0.00000 0.00000 -0.00013 -0.00013 -0.44024 D22 1.01217 0.00000 0.00000 -0.00012 -0.00012 1.01205 D23 -2.18839 0.00000 0.00000 -0.00012 -0.00012 -2.18851 D24 -1.23323 0.00000 0.00000 -0.00013 -0.00013 -1.23336 D25 1.84939 0.00000 0.00000 -0.00013 -0.00013 1.84926 D26 -0.00709 0.00000 0.00000 0.00001 0.00001 -0.00707 D27 3.14024 0.00000 0.00000 0.00007 0.00007 3.14031 D28 -1.97743 0.00000 0.00000 0.00002 0.00002 -1.97741 D29 1.16990 0.00000 0.00000 0.00008 0.00008 1.16998 D30 2.04794 0.00000 0.00000 0.00001 0.00001 2.04795 D31 -1.08792 0.00000 0.00000 0.00007 0.00007 -1.08785 D32 1.08850 0.00000 0.00000 0.00021 0.00021 1.08871 D33 -2.08830 0.00000 0.00000 0.00021 0.00021 -2.08809 D34 -0.62117 0.00000 0.00000 0.00021 0.00021 -0.62096 D35 2.48521 0.00000 0.00000 0.00021 0.00021 2.48542 D36 -2.91573 0.00000 0.00000 0.00020 0.00020 -2.91553 D37 0.19065 0.00000 0.00000 0.00020 0.00020 0.19085 D38 3.12946 0.00000 0.00000 0.00005 0.00005 3.12951 D39 -0.06718 0.00000 0.00000 0.00005 0.00005 -0.06713 D40 3.09288 0.00000 0.00000 -0.00004 -0.00004 3.09284 D41 -0.08057 0.00000 0.00000 -0.00005 -0.00005 -0.08062 D42 0.84578 0.00000 0.00000 -0.00021 -0.00021 0.84557 D43 2.93538 0.00000 0.00000 -0.00021 -0.00021 2.93517 D44 -1.27710 0.00000 0.00000 -0.00021 -0.00021 -1.27730 D45 2.96777 0.00000 0.00000 0.00040 0.00040 2.96817 D46 -1.24451 0.00000 0.00000 0.00041 0.00041 -1.24410 D47 0.87920 0.00000 0.00000 0.00040 0.00040 0.87960 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.095863D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5277 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.065 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5803 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1127 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5048 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5286 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1117 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5072 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0641 -DE/DX = 0.0 ! ! R11 R(9,12) 1.2075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3734 -DE/DX = 0.0 ! ! R13 R(10,11) 1.2055 -DE/DX = 0.0 ! ! R14 R(10,13) 1.3767 -DE/DX = 0.0 ! ! R15 R(13,19) 1.4537 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4549 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0947 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0952 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0947 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0948 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0946 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,4) 94.5104 -DE/DX = 0.0 ! ! A2 A(2,1,5) 128.0226 -DE/DX = 0.0 ! ! A3 A(4,1,5) 137.4629 -DE/DX = 0.0 ! ! A4 A(1,2,3) 85.5241 -DE/DX = 0.0 ! ! A5 A(1,2,6) 113.9714 -DE/DX = 0.0 ! ! A6 A(1,2,9) 117.9274 -DE/DX = 0.0 ! ! A7 A(3,2,6) 112.4481 -DE/DX = 0.0 ! ! A8 A(3,2,9) 117.5177 -DE/DX = 0.0 ! ! A9 A(6,2,9) 108.206 -DE/DX = 0.0 ! ! A10 A(2,3,4) 85.5303 -DE/DX = 0.0 ! ! A11 A(2,3,7) 112.6363 -DE/DX = 0.0 ! ! A12 A(2,3,10) 117.0112 -DE/DX = 0.0 ! ! A13 A(4,3,7) 114.7111 -DE/DX = 0.0 ! ! A14 A(4,3,10) 114.724 -DE/DX = 0.0 ! ! A15 A(7,3,10) 110.3954 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.4324 -DE/DX = 0.0 ! ! A17 A(1,4,8) 137.1538 -DE/DX = 0.0 ! ! A18 A(3,4,8) 128.4127 -DE/DX = 0.0 ! ! A19 A(2,9,12) 128.0382 -DE/DX = 0.0 ! ! A20 A(2,9,14) 109.4095 -DE/DX = 0.0 ! ! A21 A(12,9,14) 122.4646 -DE/DX = 0.0 ! ! A22 A(3,10,11) 130.2206 -DE/DX = 0.0 ! ! A23 A(3,10,13) 107.304 -DE/DX = 0.0 ! ! A24 A(11,10,13) 122.4447 -DE/DX = 0.0 ! ! A25 A(10,13,19) 116.782 -DE/DX = 0.0 ! ! A26 A(9,14,15) 116.4765 -DE/DX = 0.0 ! ! A27 A(14,15,16) 102.5316 -DE/DX = 0.0 ! ! A28 A(14,15,17) 108.6552 -DE/DX = 0.0 ! ! A29 A(14,15,18) 110.2667 -DE/DX = 0.0 ! ! A30 A(16,15,17) 111.9687 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.215 -DE/DX = 0.0 ! ! A32 A(17,15,18) 110.853 -DE/DX = 0.0 ! ! A33 A(13,19,20) 110.3009 -DE/DX = 0.0 ! ! A34 A(13,19,21) 102.7022 -DE/DX = 0.0 ! ! A35 A(13,19,22) 108.5015 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.1709 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.8768 -DE/DX = 0.0 ! ! A38 A(21,19,22) 111.9425 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.4064 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 112.1978 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -119.2896 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 178.961 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -68.4348 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) 60.0777 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.4201 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -179.9585 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.8427 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.7787 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.3567 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 115.3 -DE/DX = 0.0 ! ! D13 D(1,2,3,10) -115.1768 -DE/DX = 0.0 ! ! D14 D(6,2,3,4) -113.7598 -DE/DX = 0.0 ! ! D15 D(6,2,3,7) 1.1834 -DE/DX = 0.0 ! ! D16 D(6,2,3,10) 130.7067 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 119.6272 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -125.4296 -DE/DX = 0.0 ! ! D19 D(9,2,3,10) 4.0936 -DE/DX = 0.0 ! ! D20 D(1,2,9,12) 158.1623 -DE/DX = 0.0 ! ! D21 D(1,2,9,14) -25.2163 -DE/DX = 0.0 ! ! D22 D(3,2,9,12) 57.9929 -DE/DX = 0.0 ! ! D23 D(3,2,9,14) -125.3857 -DE/DX = 0.0 ! ! D24 D(6,2,9,12) -70.6591 -DE/DX = 0.0 ! ! D25 D(6,2,9,14) 105.9623 -DE/DX = 0.0 ! ! D26 D(2,3,4,1) -0.4061 -DE/DX = 0.0 ! ! D27 D(2,3,4,8) 179.9225 -DE/DX = 0.0 ! ! D28 D(7,3,4,1) -113.2983 -DE/DX = 0.0 ! ! D29 D(7,3,4,8) 67.0303 -DE/DX = 0.0 ! ! D30 D(10,3,4,1) 117.3384 -DE/DX = 0.0 ! ! D31 D(10,3,4,8) -62.3331 -DE/DX = 0.0 ! ! D32 D(2,3,10,11) 62.3665 -DE/DX = 0.0 ! ! D33 D(2,3,10,13) -119.651 -DE/DX = 0.0 ! ! D34 D(4,3,10,11) -35.5903 -DE/DX = 0.0 ! ! D35 D(4,3,10,13) 142.3922 -DE/DX = 0.0 ! ! D36 D(7,3,10,11) -167.0591 -DE/DX = 0.0 ! ! D37 D(7,3,10,13) 10.9233 -DE/DX = 0.0 ! ! D38 D(2,9,14,15) 179.3046 -DE/DX = 0.0 ! ! D39 D(12,9,14,15) -3.8491 -DE/DX = 0.0 ! ! D40 D(3,10,13,19) 177.2091 -DE/DX = 0.0 ! ! D41 D(11,10,13,19) -4.6163 -DE/DX = 0.0 ! ! D42 D(10,13,19,20) 48.4594 -DE/DX = 0.0 ! ! D43 D(10,13,19,21) 168.1846 -DE/DX = 0.0 ! ! D44 D(10,13,19,22) -73.1723 -DE/DX = 0.0 ! ! D45 D(9,14,15,16) 170.0405 -DE/DX = 0.0 ! ! D46 D(9,14,15,17) -71.3053 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 10:47:28 2018.