Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT m in EXO AM1.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt=calcfc freq ram1 geom=connectivity genchk ----------------------------------------------- 1/10=4,14=-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=1,25=1,41=700000,71=2,116=1,135=40,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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=700000,71=1,116=1,135=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2526 1.30857 0.045 H 1.09463 2.39442 -0.05947 C 2.1881 0.65009 -0.75222 H 2.79698 1.20533 -1.48012 C 2.18706 -0.74665 -0.75111 H 2.79503 -1.30401 -1.47816 C 1.21207 -1.38226 0.01859 H 1.05208 -2.46799 -0.08407 C 0.84612 -0.80652 1.35134 H -0.16516 -1.1901 1.65728 H 1.57249 -1.1763 2.12845 C 0.84777 0.71556 1.3503 H -0.16239 1.10183 1.65649 H 1.57563 1.08476 2.12629 C -0.13497 -0.67894 -0.98302 H 0.22353 -1.32124 -1.79087 C -0.17286 0.75123 -1.01191 H 0.18571 1.39295 -1.82021 C -1.30661 -1.09297 -0.15016 C -1.30555 1.18663 -0.15044 O -1.76809 -2.17162 0.18634 O -1.76602 2.2658 0.18574 O -1.95806 0.04717 0.36231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4898 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.86 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3967 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3954 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4972 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.82 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.431 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4959 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.476 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.8644 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 97.5563 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 119.6879 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 92.739 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 99.8079 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.7684 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.1178 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.3933 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.3969 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 117.1596 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.3472 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.9162 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.12 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 92.1523 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.2276 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 102.8245 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 99.2289 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.327 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.289 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.5613 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2857 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0246 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1553 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 113.5129 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 110.249 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 107.3139 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0291 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1519 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2891 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 86.3807 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 114.6411 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 99.5745 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.5433 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.3948 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 105.4931 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 105.5284 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 89.5919 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 99.5963 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.3893 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 107.5096 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.4116 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 133.966 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 109.9083 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.0942 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 134.8522 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 109.0501 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 116.0975 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9176 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.3489 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -168.9641 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -155.3088 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 34.3782 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 101.7716 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -68.5414 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 169.3848 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 45.4247 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -69.9253 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -32.9176 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -156.8778 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 87.7722 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 65.9631 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -57.997 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -173.3471 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) -179.4402 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) 52.6964 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) -68.1142 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 59.3247 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) -68.5387 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) 170.6507 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -61.4368 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 170.6998 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) 49.8892 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 170.3462 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 2.1561 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0046 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -168.1947 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 169.1475 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -38.796 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 63.013 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 1.0768 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 153.1334 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -105.0576 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 159.7028 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -84.3467 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 37.1104 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -46.9757 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 68.9748 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -169.5681 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 61.9983 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) 177.9488 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -60.5941 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) 68.4091 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -59.3122 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) -171.3618 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) -52.9505 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) 179.3282 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) 67.2786 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -171.6255 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 60.6532 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) -51.3964 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) -1.8356 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 122.2441 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -121.4837 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -124.0349 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0448 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.317 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 119.6976 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.2227 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0495 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) 0.06 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) 101.3393 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) -105.5499 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) -103.9657 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -2.6864 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 150.4244 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) 108.5442 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -150.1765 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 2.9344 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) -62.3943 calculate D2E/DX2 analytically ! ! D72 D(7,15,19,23) 115.4158 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 29.0224 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) -153.1675 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 178.559 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) -3.631 calculate D2E/DX2 analytically ! ! D77 D(1,17,20,22) 69.0534 calculate D2E/DX2 analytically ! ! D78 D(1,17,20,23) -111.1227 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) 178.8113 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) -1.3649 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) -26.1599 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 153.664 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) 2.8259 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -178.9291 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) -0.9345 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 178.9264 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252596 1.308571 0.044997 2 1 0 1.094631 2.394422 -0.059471 3 6 0 2.188096 0.650090 -0.752216 4 1 0 2.796984 1.205330 -1.480118 5 6 0 2.187056 -0.746655 -0.751112 6 1 0 2.795033 -1.304009 -1.478155 7 6 0 1.212066 -1.382263 0.018587 8 1 0 1.052077 -2.467993 -0.084075 9 6 0 0.846121 -0.806519 1.351342 10 1 0 -0.165158 -1.190105 1.657282 11 1 0 1.572494 -1.176304 2.128448 12 6 0 0.847771 0.715555 1.350301 13 1 0 -0.162390 1.101828 1.656491 14 1 0 1.575632 1.084764 2.126290 15 6 0 -0.134975 -0.678940 -0.983021 16 1 0 0.223533 -1.321240 -1.790866 17 6 0 -0.172859 0.751235 -1.011912 18 1 0 0.185706 1.392955 -1.820211 19 6 0 -1.306613 -1.092969 -0.150161 20 6 0 -1.305551 1.186626 -0.150439 21 8 0 -1.768095 -2.171617 0.186343 22 8 0 -1.766025 2.265805 0.185737 23 8 0 -1.958065 0.047170 0.362305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102243 0.000000 3 C 1.394384 2.172155 0.000000 4 H 2.172963 2.515986 1.099490 0.000000 5 C 2.393942 3.396781 1.396746 2.171107 0.000000 6 H 3.394802 4.310733 2.171143 2.509341 1.099487 7 C 2.691269 3.779317 2.382694 3.384335 1.395364 8 H 3.784086 4.862664 3.385173 4.299645 2.167054 9 C 2.519001 3.506875 2.889215 3.983788 2.494394 10 H 3.294370 4.169310 3.837943 4.935147 3.395574 11 H 3.258482 4.214905 3.465964 4.493696 2.975592 12 C 1.489755 2.206126 2.494260 3.471395 2.889235 13 H 2.154493 2.489061 3.395692 4.313574 3.838403 14 H 2.118070 2.593090 2.974870 3.809516 3.465166 15 C 2.632940 3.436630 2.686307 3.520505 2.334564 16 H 3.368274 4.190785 2.970596 3.619774 2.294919 17 C 1.860000 2.283361 2.377347 3.040622 2.807291 18 H 2.150436 2.220199 2.387891 2.640007 3.118702 19 C 3.514972 4.235102 3.951419 4.887788 3.561853 20 C 2.568497 2.688479 3.585467 4.312677 4.036915 21 O 4.610451 5.394843 4.949178 5.917838 4.307267 22 O 3.169885 2.874025 4.373255 4.971994 5.057612 23 O 3.464124 3.873814 4.335472 5.229373 4.364846 6 7 8 9 10 6 H 0.000000 7 C 2.179942 0.000000 8 H 2.517184 1.102246 0.000000 9 C 3.471571 1.497208 2.205297 0.000000 10 H 4.313545 2.149184 2.479311 1.124021 0.000000 11 H 3.810314 2.150312 2.614298 1.126167 1.800451 12 C 3.983796 2.511377 3.497736 1.522075 2.179863 13 H 4.935626 3.277586 4.153086 2.179908 2.291935 14 H 4.492794 3.265091 4.216860 2.170180 2.902645 15 C 3.036579 1.820000 2.327640 2.535365 2.689498 16 H 2.590501 2.062775 2.216904 3.244383 3.472463 17 C 3.640026 2.744405 3.567181 3.008303 3.300523 18 H 3.768182 3.483738 4.321075 3.915684 4.346063 19 C 4.316434 2.540848 2.731021 2.640232 2.139907 20 C 4.978039 3.600854 4.349604 3.295096 3.196435 21 O 4.934109 3.087487 2.848566 3.170936 2.386720 22 O 6.026222 4.712256 5.515735 4.197751 4.083078 23 O 5.273036 3.494445 3.947943 3.093612 2.534231 11 12 13 14 15 11 H 0.000000 12 C 2.170223 0.000000 13 H 2.902146 1.124004 0.000000 14 H 2.261071 1.126169 1.800478 0.000000 15 C 3.583861 2.890466 3.184165 3.962908 0.000000 16 H 4.147496 3.795410 4.231367 4.791778 1.092562 17 C 4.077195 2.573520 2.691356 3.607876 1.430968 18 H 4.910822 3.308979 3.506192 4.195443 2.257536 19 C 3.672636 3.188027 3.064371 4.269904 1.495932 20 C 4.365765 2.666631 2.139860 3.673565 2.354522 21 O 3.990232 4.066118 3.931293 5.054495 2.502515 22 O 5.173774 3.254444 2.467712 4.040702 3.563403 23 O 4.132915 3.048866 2.451870 4.083534 2.379243 16 17 18 19 20 16 H 0.000000 17 C 2.249232 0.000000 18 H 2.714617 1.092575 0.000000 19 C 2.255076 2.330043 3.346028 0.000000 20 C 3.364296 1.488184 2.248234 2.279595 0.000000 21 O 2.932419 3.538878 4.533186 1.220525 3.406635 22 O 4.553261 2.503290 2.931714 3.406648 1.220524 23 O 3.356793 2.360326 3.342195 1.409584 1.409624 21 22 23 21 O 0.000000 22 O 4.437423 0.000000 23 O 2.233846 2.233920 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.096736 -1.420063 0.191801 2 1 0 -0.842564 -2.487464 0.086969 3 6 0 -2.172205 -0.876935 -0.510114 4 1 0 -2.795541 -1.507477 -1.160305 5 6 0 -2.311107 0.512749 -0.529655 6 1 0 -3.045008 0.989185 -1.195439 7 6 0 -1.329218 1.260229 0.121657 8 1 0 -1.290592 2.353473 -0.013510 9 6 0 -0.769205 0.757063 1.415815 10 1 0 0.225064 1.245651 1.605904 11 1 0 -1.443180 1.073316 2.260797 12 6 0 -0.618333 -0.757363 1.437325 13 1 0 0.452048 -1.034775 1.639096 14 1 0 -1.219801 -1.176474 2.292216 15 6 0 -0.031343 0.667384 -1.008147 16 1 0 -0.535443 1.250767 -1.782253 17 6 0 0.146498 -0.752441 -1.019913 18 1 0 -0.228960 -1.446485 -1.775594 19 6 0 1.173969 1.215320 -0.311871 20 6 0 1.401458 -1.052651 -0.278534 21 8 0 1.557803 2.342212 -0.042669 22 8 0 2.000620 -2.072585 0.022161 23 8 0 1.986741 0.157939 0.144500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591232 0.9995989 0.7313815 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.5494115093 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.454536088051E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=2.61D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.30D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.38D-05 Max=3.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.35D-06 Max=6.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.98D-07 Max=1.58D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=2.48D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=3.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.60068 -1.47105 -1.45116 -1.37017 -1.21863 Alpha occ. eigenvalues -- -1.21662 -1.19359 -0.96766 -0.90030 -0.88048 Alpha occ. eigenvalues -- -0.83634 -0.81048 -0.69205 -0.67495 -0.66274 Alpha occ. eigenvalues -- -0.65289 -0.63209 -0.59618 -0.57421 -0.56970 Alpha occ. eigenvalues -- -0.56333 -0.55527 -0.54149 -0.53340 -0.52253 Alpha occ. eigenvalues -- -0.49200 -0.47145 -0.45804 -0.45332 -0.44990 Alpha occ. eigenvalues -- -0.43550 -0.42700 -0.37854 -0.36256 Alpha virt. eigenvalues -- -0.01915 0.00767 0.02376 0.05373 0.06363 Alpha virt. eigenvalues -- 0.07838 0.08876 0.10166 0.11240 0.11491 Alpha virt. eigenvalues -- 0.11966 0.12587 0.12710 0.13073 0.14049 Alpha virt. eigenvalues -- 0.14376 0.14471 0.14686 0.15364 0.15470 Alpha virt. eigenvalues -- 0.15660 0.16177 0.17041 0.17928 0.18704 Alpha virt. eigenvalues -- 0.19066 0.22335 0.22667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.046846 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863469 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168970 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858361 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163513 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857544 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.048484 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861608 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165973 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.887560 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.898401 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168004 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.887508 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.898426 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.197935 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836236 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.211717 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831673 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677847 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.672300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.269836 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.266839 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260950 Mulliken charges: 1 1 C -0.046846 2 H 0.136531 3 C -0.168970 4 H 0.141639 5 C -0.163513 6 H 0.142456 7 C -0.048484 8 H 0.138392 9 C -0.165973 10 H 0.112440 11 H 0.101599 12 C -0.168004 13 H 0.112492 14 H 0.101574 15 C -0.197935 16 H 0.163764 17 C -0.211717 18 H 0.168327 19 C 0.322153 20 C 0.327700 21 O -0.269836 22 O -0.266839 23 O -0.260950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089685 3 C -0.027331 5 C -0.021058 7 C 0.089908 9 C 0.048066 12 C 0.046062 15 C -0.034170 17 C -0.043390 19 C 0.322153 20 C 0.327700 21 O -0.269836 22 O -0.266839 23 O -0.260950 APT charges: 1 1 C -0.046846 2 H 0.136531 3 C -0.168970 4 H 0.141639 5 C -0.163513 6 H 0.142456 7 C -0.048484 8 H 0.138392 9 C -0.165973 10 H 0.112440 11 H 0.101599 12 C -0.168004 13 H 0.112492 14 H 0.101574 15 C -0.197935 16 H 0.163764 17 C -0.211717 18 H 0.168327 19 C 0.322153 20 C 0.327700 21 O -0.269836 22 O -0.266839 23 O -0.260950 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.089685 3 C -0.027331 5 C -0.021058 7 C 0.089908 9 C 0.048066 12 C 0.046062 15 C -0.034170 17 C -0.043390 19 C 0.322153 20 C 0.327700 21 O -0.269836 22 O -0.266839 23 O -0.260950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1085 Y= -0.4615 Z= -1.4018 Tot= 5.3174 N-N= 4.815494115093D+02 E-N=-8.644816215609D+02 KE=-4.747548868583D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.799 -4.894 102.893 3.206 0.112 45.622 Calling FoFJK, ICntrl= 100147 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 -0.070028092 0.005479465 -0.004081900 2 1 0.009243853 0.007653916 0.006774268 3 6 0.060930893 -0.057100366 -0.022880072 4 1 0.002895861 0.000320238 0.002657773 5 6 0.063026916 0.060193171 -0.023891067 6 1 0.002560989 -0.000528062 0.002973933 7 6 -0.065123040 0.007523441 0.007864888 8 1 0.004072164 -0.006188884 0.003639980 9 6 0.014489418 -0.001226087 0.016635722 10 1 0.003090581 -0.000352058 0.006766227 11 1 -0.000477808 0.000335765 -0.001105736 12 6 0.015523442 0.001096731 0.020206988 13 1 0.003001430 0.000205138 0.005677784 14 1 -0.000724911 -0.000960294 0.001591345 15 6 0.003762070 -0.062341927 0.021165231 16 1 -0.021675759 0.001649682 -0.025778398 17 6 0.032281813 0.052114898 0.029283372 18 1 -0.017073662 -0.002403697 -0.019839667 19 6 -0.017474563 -0.000158424 -0.010477959 20 6 -0.019498401 -0.003394060 -0.013177667 21 8 -0.002992761 -0.001699789 -0.000802770 22 8 -0.000235722 0.000969814 -0.000161926 23 8 0.000425289 -0.001188611 -0.003040348 ------------------------------------------------------------------- Cartesian Forces: Max 0.070028092 RMS 0.023560092 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066154996 RMS 0.011082306 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02871 -0.00214 0.00482 0.01046 0.01140 Eigenvalues --- 0.01236 0.01489 0.01817 0.02039 0.02180 Eigenvalues --- 0.02716 0.02776 0.03292 0.03651 0.03795 Eigenvalues --- 0.03887 0.03998 0.04596 0.04909 0.05031 Eigenvalues --- 0.05219 0.05452 0.06437 0.07435 0.07735 Eigenvalues --- 0.07931 0.07967 0.09363 0.10023 0.10920 Eigenvalues --- 0.11086 0.12293 0.13580 0.14360 0.15576 Eigenvalues --- 0.16573 0.16935 0.19157 0.21943 0.29227 Eigenvalues --- 0.31437 0.31467 0.32730 0.32964 0.33951 Eigenvalues --- 0.35507 0.35532 0.35930 0.36400 0.36462 Eigenvalues --- 0.37376 0.38520 0.39906 0.40752 0.41973 Eigenvalues --- 0.42472 0.51330 0.55431 0.55596 0.61762 Eigenvalues --- 0.70556 1.17717 1.18720 RFO step: Lambda=-7.66454286D-02 EMin=-2.87134118D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.02847357 RMS(Int)= 0.00164259 Iteration 2 RMS(Cart)= 0.00170609 RMS(Int)= 0.00074901 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00074901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 0.00557 0.00000 0.00414 0.00414 2.08708 R2 2.63500 0.06106 0.00000 0.05659 0.05654 2.69154 R3 2.81523 0.01752 0.00000 0.01077 0.01073 2.82596 R4 3.51489 0.01798 0.00000 -0.08370 -0.08387 3.43102 R5 2.07773 0.00001 0.00000 -0.00087 -0.00087 2.07686 R6 2.63947 -0.04158 0.00000 -0.04942 -0.04884 2.59063 R7 2.07773 -0.00028 0.00000 -0.00211 -0.00211 2.07562 R8 2.63686 0.06615 0.00000 0.06761 0.06818 2.70503 R9 2.08294 0.00517 0.00000 0.00755 0.00755 2.09049 R10 2.82931 0.01510 0.00000 0.01847 0.01885 2.84816 R11 3.43930 0.02062 0.00000 -0.21247 -0.21300 3.22630 R12 2.12409 -0.00082 0.00000 0.00058 0.00058 2.12467 R13 2.12815 -0.00118 0.00000 -0.00350 -0.00350 2.12465 R14 2.87631 -0.00223 0.00000 -0.00623 -0.00577 2.87053 R15 2.12406 -0.00108 0.00000 0.00004 0.00004 2.12410 R16 2.12815 0.00031 0.00000 -0.00092 -0.00092 2.12723 R17 2.06464 0.01098 0.00000 0.01850 0.01850 2.08315 R18 2.70414 0.04327 0.00000 0.06226 0.06177 2.76590 R19 2.82690 0.00717 0.00000 0.01410 0.01437 2.84127 R20 2.06467 0.00766 0.00000 0.00817 0.00817 2.07284 R21 2.81226 0.00553 0.00000 0.00211 0.00215 2.81441 R22 2.30646 0.00241 0.00000 -0.00075 -0.00075 2.30571 R23 2.66373 0.00104 0.00000 -0.00657 -0.00695 2.65678 R24 2.30646 0.00090 0.00000 0.00011 0.00011 2.30657 R25 2.66380 0.00345 0.00000 -0.00187 -0.00239 2.66142 A1 2.10270 -0.00079 0.00000 -0.00598 -0.00598 2.09672 A2 2.02221 -0.00075 0.00000 -0.00018 -0.00017 2.02204 A3 1.70268 -0.00106 0.00000 0.01469 0.01421 1.71689 A4 2.08895 -0.00534 0.00000 -0.01426 -0.01599 2.07296 A5 1.61860 0.00689 0.00000 0.02180 0.02229 1.64089 A6 1.74198 0.01160 0.00000 0.01492 0.01557 1.75755 A7 2.10781 0.00158 0.00000 -0.00604 -0.00572 2.10209 A8 2.06154 -0.00236 0.00000 -0.00987 -0.01047 2.05108 A9 2.10126 0.00077 0.00000 0.01597 0.01629 2.11755 A10 2.10132 0.00073 0.00000 0.01830 0.01831 2.11964 A11 2.04482 -0.00120 0.00000 -0.01242 -0.01239 2.03243 A12 2.11791 0.00052 0.00000 -0.00716 -0.00722 2.11069 A13 2.09293 0.00049 0.00000 -0.01239 -0.01517 2.07776 A14 2.07904 -0.00829 0.00000 -0.03381 -0.03743 2.04161 A15 1.60836 0.00953 0.00000 0.05952 0.06073 1.66909 A16 2.01110 -0.00027 0.00000 -0.01063 -0.01291 1.99819 A17 1.79463 -0.00729 0.00000 0.01436 0.01438 1.80900 A18 1.73187 0.01463 0.00000 0.04555 0.04656 1.77843 A19 1.90812 0.00303 0.00000 -0.00031 -0.00052 1.90759 A20 1.90745 -0.00103 0.00000 0.00455 0.00483 1.91228 A21 1.96456 0.00074 0.00000 -0.00804 -0.00826 1.95630 A22 1.85503 -0.00167 0.00000 -0.00007 -0.00008 1.85496 A23 1.92029 -0.00247 0.00000 -0.00670 -0.00639 1.91390 A24 1.90512 0.00125 0.00000 0.01112 0.01091 1.91603 A25 1.98117 -0.00129 0.00000 -0.01105 -0.01177 1.96941 A26 1.92421 0.00469 0.00000 0.00272 0.00307 1.92727 A27 1.87298 -0.00047 0.00000 0.00702 0.00707 1.88005 A28 1.92037 -0.00322 0.00000 -0.00375 -0.00341 1.91696 A29 1.90506 0.00230 0.00000 0.00955 0.00963 1.91469 A30 1.85509 -0.00199 0.00000 -0.00363 -0.00373 1.85136 A31 1.50763 0.01182 0.00000 0.07263 0.07386 1.58149 A32 2.00086 -0.01583 0.00000 -0.00966 -0.01011 1.99076 A33 1.73790 0.01847 0.00000 0.05036 0.05074 1.78864 A34 2.19114 -0.00148 0.00000 -0.03568 -0.03758 2.15357 A35 2.10129 -0.00408 0.00000 -0.01916 -0.02429 2.07699 A36 1.84120 -0.00261 0.00000 -0.01171 -0.01224 1.82896 A37 1.84182 0.00096 0.00000 0.00915 0.00861 1.85042 A38 1.56367 0.00178 0.00000 0.01770 0.01819 1.58187 A39 1.73828 0.01603 0.00000 0.02800 0.02802 1.76630 A40 2.20591 0.00082 0.00000 -0.01328 -0.01394 2.19197 A41 1.87640 -0.00801 0.00000 -0.01061 -0.01036 1.86604 A42 2.10158 -0.00098 0.00000 -0.00136 -0.00255 2.09903 A43 2.33815 0.00148 0.00000 -0.00430 -0.00452 2.33362 A44 1.91826 -0.00082 0.00000 0.00456 0.00498 1.92324 A45 2.02623 -0.00059 0.00000 0.00003 -0.00021 2.02602 A46 2.35362 -0.00161 0.00000 -0.00403 -0.00408 2.34953 A47 1.90328 0.00237 0.00000 0.00790 0.00800 1.91128 A48 2.02628 -0.00076 0.00000 -0.00389 -0.00395 2.02234 A49 1.88352 0.00916 0.00000 0.00878 0.00835 1.89187 D1 0.02354 -0.00485 0.00000 0.00588 0.00601 0.02955 D2 -2.94898 -0.00493 0.00000 0.00392 0.00375 -2.94523 D3 -2.71065 0.01463 0.00000 0.06319 0.06326 -2.64739 D4 0.60001 0.01455 0.00000 0.06123 0.06100 0.66101 D5 1.77625 -0.00203 0.00000 0.03538 0.03515 1.81140 D6 -1.19627 -0.00211 0.00000 0.03342 0.03288 -1.16339 D7 2.95632 0.00379 0.00000 0.00347 0.00383 2.96015 D8 0.79281 0.00535 0.00000 0.01446 0.01455 0.80736 D9 -1.22043 0.00554 0.00000 0.01345 0.01342 -1.20701 D10 -0.57452 -0.01477 0.00000 -0.05241 -0.05215 -0.62667 D11 -2.73803 -0.01321 0.00000 -0.04142 -0.04143 -2.77946 D12 1.53191 -0.01302 0.00000 -0.04243 -0.04256 1.48936 D13 1.15127 -0.00103 0.00000 -0.02142 -0.02100 1.13027 D14 -1.01224 0.00053 0.00000 -0.01043 -0.01028 -1.02252 D15 -3.02548 0.00072 0.00000 -0.01144 -0.01141 -3.03688 D16 -3.13182 0.00222 0.00000 0.00517 0.00493 -3.12690 D17 0.91973 0.00054 0.00000 0.01120 0.01131 0.93104 D18 -1.18882 -0.00029 0.00000 0.00659 0.00686 -1.18196 D19 1.03541 0.00190 0.00000 0.00524 0.00441 1.03982 D20 -1.19623 0.00022 0.00000 0.01127 0.01079 -1.18544 D21 2.97842 -0.00061 0.00000 0.00666 0.00634 2.98475 D22 -1.07227 0.00397 0.00000 0.01252 0.01271 -1.05956 D23 2.97927 0.00228 0.00000 0.01855 0.01910 2.99837 D24 0.87073 0.00145 0.00000 0.01393 0.01464 0.88537 D25 2.97310 0.00075 0.00000 0.00613 0.00642 2.97952 D26 0.03763 0.00042 0.00000 0.01394 0.01426 0.05190 D27 -0.00008 0.00059 0.00000 0.00638 0.00638 0.00630 D28 -2.93555 0.00026 0.00000 0.01419 0.01422 -2.92133 D29 2.95218 0.00378 0.00000 0.04264 0.04233 2.99451 D30 -0.67712 -0.01470 0.00000 -0.08966 -0.08855 -0.76566 D31 1.09978 0.00641 0.00000 -0.00794 -0.00812 1.09166 D32 0.01879 0.00342 0.00000 0.04734 0.04692 0.06571 D33 2.67268 -0.01505 0.00000 -0.08496 -0.08396 2.58872 D34 -1.83360 0.00606 0.00000 -0.00324 -0.00354 -1.83714 D35 2.78734 0.01349 0.00000 0.07827 0.07737 2.86471 D36 -1.47213 0.01261 0.00000 0.08057 0.07970 -1.39243 D37 0.64770 0.01398 0.00000 0.09255 0.09143 0.73913 D38 -0.81988 -0.00380 0.00000 -0.04812 -0.04784 -0.86772 D39 1.20384 -0.00469 0.00000 -0.04582 -0.04551 1.15833 D40 -2.95952 -0.00332 0.00000 -0.03384 -0.03377 -2.99330 D41 1.08207 -0.00421 0.00000 -0.00985 -0.00973 1.07234 D42 3.10579 -0.00509 0.00000 -0.00755 -0.00740 3.09839 D43 -1.05757 -0.00372 0.00000 0.00442 0.00433 -1.05324 D44 1.19396 0.00180 0.00000 0.01457 0.01324 1.20720 D45 -1.03519 0.00155 0.00000 0.01913 0.01866 -1.01653 D46 -2.99083 0.00000 0.00000 0.00790 0.00807 -2.98276 D47 -0.92416 -0.00013 0.00000 0.00763 0.00667 -0.91749 D48 3.12987 -0.00038 0.00000 0.01219 0.01210 -3.14122 D49 1.17423 -0.00193 0.00000 0.00096 0.00150 1.17574 D50 -2.99543 -0.00268 0.00000 -0.00129 -0.00158 -2.99701 D51 1.05860 -0.00293 0.00000 0.00327 0.00385 1.06245 D52 -0.89704 -0.00448 0.00000 -0.00796 -0.00675 -0.90378 D53 -0.03204 -0.00086 0.00000 -0.02448 -0.02490 -0.05694 D54 2.13356 0.00187 0.00000 -0.03191 -0.03200 2.10156 D55 -2.12029 -0.00103 0.00000 -0.03290 -0.03289 -2.15318 D56 -2.16482 -0.00349 0.00000 -0.01369 -0.01409 -2.17890 D57 0.00078 -0.00076 0.00000 -0.02112 -0.02119 -0.02040 D58 2.03011 -0.00366 0.00000 -0.02211 -0.02208 2.00804 D59 2.08912 -0.00080 0.00000 -0.01623 -0.01664 2.07248 D60 -2.02847 0.00194 0.00000 -0.02367 -0.02374 -2.05221 D61 0.00086 -0.00097 0.00000 -0.02465 -0.02463 -0.02376 D62 0.00105 -0.00072 0.00000 -0.01221 -0.01242 -0.01137 D63 1.76870 0.00275 0.00000 0.01273 0.01220 1.78090 D64 -1.84219 -0.01595 0.00000 -0.04311 -0.04318 -1.88538 D65 -1.81454 -0.00274 0.00000 -0.08176 -0.08107 -1.89562 D66 -0.04689 0.00074 0.00000 -0.05683 -0.05645 -0.10334 D67 2.62540 -0.01797 0.00000 -0.11267 -0.11184 2.51357 D68 1.89445 0.01264 0.00000 0.03652 0.03615 1.93060 D69 -2.62107 0.01611 0.00000 0.06146 0.06077 -2.56030 D70 0.05121 -0.00259 0.00000 0.00561 0.00539 0.05660 D71 -1.08899 -0.01201 0.00000 -0.02072 -0.02077 -1.10976 D72 2.01439 -0.00948 0.00000 -0.01042 -0.01057 2.00382 D73 0.50654 0.01203 0.00000 0.09077 0.09015 0.59669 D74 -2.67328 0.01456 0.00000 0.10108 0.10036 -2.57292 D75 3.11644 -0.00137 0.00000 -0.02678 -0.02631 3.09013 D76 -0.06337 0.00115 0.00000 -0.01647 -0.01611 -0.07948 D77 1.20521 0.00107 0.00000 -0.00557 -0.00516 1.20005 D78 -1.93946 -0.00179 0.00000 -0.01151 -0.01098 -1.95044 D79 3.12085 0.00612 0.00000 0.01237 0.01218 3.13302 D80 -0.02382 0.00326 0.00000 0.00643 0.00636 -0.01747 D81 -0.45658 -0.01051 0.00000 -0.04311 -0.04316 -0.49973 D82 2.68194 -0.01337 0.00000 -0.04904 -0.04898 2.63296 D83 0.04932 0.00123 0.00000 0.02137 0.02115 0.07048 D84 -3.12290 0.00331 0.00000 0.02950 0.02924 -3.09366 D85 -0.01631 -0.00249 0.00000 -0.01680 -0.01666 -0.03297 D86 3.12286 -0.00475 0.00000 -0.02149 -0.02127 3.10158 Item Value Threshold Converged? Maximum Force 0.066155 0.000450 NO RMS Force 0.011082 0.000300 NO Maximum Displacement 0.111445 0.001800 NO RMS Displacement 0.028431 0.001200 NO Predicted change in Energy=-3.223718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235564 1.309812 0.038919 2 1 0 1.082154 2.398608 -0.064834 3 6 0 2.216940 0.647365 -0.752724 4 1 0 2.846437 1.216890 -1.450751 5 6 0 2.205700 -0.723475 -0.759121 6 1 0 2.829040 -1.298371 -1.457234 7 6 0 1.159144 -1.355977 -0.015021 8 1 0 1.023043 -2.450253 -0.103359 9 6 0 0.858532 -0.797400 1.352173 10 1 0 -0.142517 -1.176218 1.696429 11 1 0 1.612840 -1.183789 2.090962 12 6 0 0.860975 0.721587 1.361793 13 1 0 -0.144339 1.102511 1.689931 14 1 0 1.599929 1.095105 2.124410 15 6 0 -0.119890 -0.714456 -0.946334 16 1 0 0.177639 -1.337467 -1.805704 17 6 0 -0.154347 0.748270 -0.985427 18 1 0 0.191187 1.372944 -1.818240 19 6 0 -1.331831 -1.105749 -0.147144 20 6 0 -1.315692 1.176666 -0.157277 21 8 0 -1.827069 -2.176680 0.163595 22 8 0 -1.795170 2.255026 0.154278 23 8 0 -1.978205 0.040789 0.347045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104434 0.000000 3 C 1.424301 2.197222 0.000000 4 H 2.196056 2.535728 1.099029 0.000000 5 C 2.390040 3.389955 1.370901 2.157293 0.000000 6 H 3.402978 4.319496 2.157983 2.515329 1.098371 7 C 2.667430 3.755705 2.382544 3.395279 1.431441 8 H 3.768753 4.849375 3.382648 4.311400 2.193278 9 C 2.511400 3.503196 2.891922 3.983153 2.505571 10 H 3.290410 4.169083 3.858866 4.956365 3.427656 11 H 3.251349 4.214576 3.435785 4.452949 2.947261 12 C 1.495433 2.212822 2.513032 3.478187 2.897372 13 H 2.161700 2.502669 3.427734 4.338399 3.854188 14 H 2.127942 2.600000 2.976420 3.788191 3.462505 15 C 2.627859 3.451539 2.711608 3.575420 2.333131 16 H 3.395575 4.219839 3.034317 3.711229 2.363336 17 C 1.815617 2.258328 2.384813 3.072594 2.790532 18 H 2.131607 2.218162 2.401138 2.685099 3.094345 19 C 3.530024 4.256127 4.004237 4.954994 3.610371 20 C 2.562250 2.692834 3.621354 4.358671 4.046351 21 O 4.642293 5.426695 5.016859 5.997006 4.384796 22 O 3.176803 2.889224 4.416361 5.019796 5.070772 23 O 3.468958 3.885196 4.379117 5.281330 4.394629 6 7 8 9 10 6 H 0.000000 7 C 2.207226 0.000000 8 H 2.534055 1.106241 0.000000 9 C 3.467945 1.507181 2.208520 0.000000 10 H 4.334820 2.157707 2.494180 1.124329 0.000000 11 H 3.752595 2.161169 2.601314 1.124316 1.799164 12 C 3.987534 2.510138 3.497643 1.519020 2.172704 13 H 4.950744 3.263448 4.147385 2.174740 2.278740 14 H 4.479689 3.283178 4.226738 2.174303 2.894511 15 C 3.049289 1.707285 2.242743 2.499464 2.682897 16 H 2.674488 2.042117 2.202494 3.275282 3.520432 17 C 3.648553 2.663607 3.520631 2.979831 3.300931 18 H 3.771540 3.411092 4.271959 3.899648 4.354594 19 C 4.366496 2.506996 2.712018 2.672212 2.195039 20 C 4.999450 3.543915 4.315916 3.301912 3.216929 21 O 5.007780 3.102084 2.875629 3.244624 2.487613 22 O 6.050364 4.668616 5.490751 4.218339 4.108884 23 O 5.306446 3.453260 3.926276 3.124087 2.582963 11 12 13 14 15 11 H 0.000000 12 C 2.174270 0.000000 13 H 2.911301 1.124026 0.000000 14 H 2.279176 1.125679 1.797581 0.000000 15 C 3.528143 2.889942 3.201853 3.957494 0.000000 16 H 4.155409 3.839230 4.275117 4.835919 1.102353 17 C 4.039798 2.557544 2.698727 3.587320 1.463654 18 H 4.882606 3.314436 3.534540 4.195979 2.283468 19 C 3.699499 3.228691 3.108278 4.312647 1.503534 20 C 4.382080 2.693055 2.188548 3.703187 2.372529 21 O 4.066147 4.130522 3.989282 5.127736 2.506890 22 O 5.214472 3.296153 2.532145 4.093108 3.582699 23 O 4.175697 3.090977 2.508717 4.132027 2.386746 16 17 18 19 20 16 H 0.000000 17 C 2.265694 0.000000 18 H 2.710474 1.096899 0.000000 19 C 2.254554 2.350866 3.355005 0.000000 20 C 3.356816 1.489321 2.251223 2.282494 0.000000 21 O 2.932792 3.559997 4.538816 1.220128 3.407256 22 O 4.543072 2.502307 2.935048 3.405927 1.220584 23 O 3.343887 2.366953 3.342058 1.405905 1.408361 21 22 23 21 O 0.000000 22 O 4.431830 0.000000 23 O 2.230171 2.230135 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.152802 -1.372259 0.169852 2 1 0 -0.951149 -2.452486 0.059301 3 6 0 -2.242579 -0.773563 -0.524828 4 1 0 -2.906114 -1.384888 -1.152419 5 6 0 -2.306982 0.595713 -0.542358 6 1 0 -3.026965 1.127396 -1.179035 7 6 0 -1.227945 1.292887 0.089030 8 1 0 -1.161296 2.391677 -0.020454 9 6 0 -0.763158 0.768697 1.423493 10 1 0 0.244882 1.205041 1.663438 11 1 0 -1.460477 1.123425 2.230960 12 6 0 -0.681597 -0.747987 1.444439 13 1 0 0.370613 -1.070205 1.673487 14 1 0 -1.319758 -1.150882 2.279651 15 6 0 -0.014420 0.709124 -0.960445 16 1 0 -0.429308 1.304280 -1.790409 17 6 0 0.095897 -0.750024 -0.992060 18 1 0 -0.295850 -1.402892 -1.781671 19 6 0 1.247587 1.175032 -0.288966 20 6 0 1.355312 -1.104904 -0.280715 21 8 0 1.711912 2.274865 -0.037010 22 8 0 1.921548 -2.151926 -0.010627 23 8 0 2.001483 0.071217 0.146700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2647017 0.9866047 0.7238147 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.8050541618 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 -0.004235 0.001851 0.022720 Ang= -2.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.766685993917E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9984 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 -0.069457235 -0.006189562 -0.018255190 2 1 0.010657529 0.006027031 0.006927721 3 6 0.044738307 -0.030588430 -0.012120587 4 1 0.003115955 0.001221547 0.003915759 5 6 0.044657827 0.031701036 -0.013753919 6 1 0.002660295 -0.001563357 0.004058966 7 6 -0.058234654 0.018788902 -0.005174733 8 1 0.006667560 -0.005315143 0.004321527 9 6 0.013889672 -0.004723038 0.013574589 10 1 0.002452371 -0.000783974 0.004558301 11 1 0.000012794 0.000669452 -0.001111325 12 6 0.016842568 0.003944347 0.016706072 13 1 0.002241966 0.000787205 0.003508261 14 1 -0.000433017 -0.001410147 0.001171719 15 6 0.013710131 -0.051235563 0.023307365 16 1 -0.022251843 0.005640807 -0.021742880 17 6 0.040891155 0.041928258 0.036348340 18 1 -0.018850432 -0.005409495 -0.019060655 19 6 -0.014685660 0.001469926 -0.010757719 20 6 -0.017468751 -0.003871014 -0.013848000 21 8 -0.001709089 -0.001183752 -0.000224791 22 8 0.000419276 0.000691767 0.000400809 23 8 0.000133272 -0.000596802 -0.002749630 ------------------------------------------------------------------- Cartesian Forces: Max 0.069457235 RMS 0.019899555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042853167 RMS 0.008041078 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.12D-02 DEPred=-3.22D-02 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 5.0454D-01 1.3962D+00 Trust test= 9.68D-01 RLast= 4.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00260 0.00466 0.00862 0.01050 0.01204 Eigenvalues --- 0.01236 0.01493 0.01816 0.02047 0.02182 Eigenvalues --- 0.02716 0.02780 0.03291 0.03652 0.03794 Eigenvalues --- 0.03886 0.04006 0.04659 0.04916 0.05025 Eigenvalues --- 0.05222 0.05445 0.06518 0.07484 0.07737 Eigenvalues --- 0.07978 0.08104 0.09427 0.10033 0.10932 Eigenvalues --- 0.11113 0.12352 0.13597 0.14373 0.15650 Eigenvalues --- 0.16572 0.18467 0.19157 0.22512 0.29866 Eigenvalues --- 0.31438 0.31475 0.32728 0.32991 0.33954 Eigenvalues --- 0.35519 0.35536 0.35942 0.36454 0.36551 Eigenvalues --- 0.37379 0.38550 0.39906 0.41686 0.42410 Eigenvalues --- 0.44508 0.51623 0.55440 0.61600 0.64423 Eigenvalues --- 1.17713 1.18535 5.70041 RFO step: Lambda=-3.18141146D-02 EMin=-2.59707407D-03 Quartic linear search produced a step of 1.53882. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.07779969 RMS(Int)= 0.02546354 Iteration 2 RMS(Cart)= 0.02602303 RMS(Int)= 0.00732366 Iteration 3 RMS(Cart)= 0.00791981 RMS(Int)= 0.00553389 Iteration 4 RMS(Cart)= 0.00002052 RMS(Int)= 0.00553387 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00553387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08708 0.00381 0.00637 0.01207 0.01845 2.10552 R2 2.69154 0.03973 0.08700 0.06046 0.14926 2.84080 R3 2.82596 0.01206 0.01651 0.03267 0.05069 2.87665 R4 3.43102 0.00392 -0.12906 -0.38070 -0.51455 2.91647 R5 2.07686 -0.00007 -0.00134 -0.00338 -0.00472 2.07215 R6 2.59063 -0.02383 -0.07515 -0.02057 -0.09165 2.49897 R7 2.07562 -0.00025 -0.00324 -0.00045 -0.00370 2.07193 R8 2.70503 0.04285 0.10491 0.01954 0.12613 2.83116 R9 2.09049 0.00409 0.01162 -0.00096 0.01066 2.10115 R10 2.84816 0.01068 0.02900 -0.01104 0.01833 2.86649 R11 3.22630 0.00982 -0.32777 0.19465 -0.13290 3.09340 R12 2.12467 -0.00052 0.00090 0.00035 0.00125 2.12592 R13 2.12465 -0.00095 -0.00538 0.00037 -0.00501 2.11964 R14 2.87053 -0.00087 -0.00889 -0.00170 -0.00796 2.86257 R15 2.12410 -0.00071 0.00006 -0.00049 -0.00043 2.12368 R16 2.12723 0.00004 -0.00142 -0.00465 -0.00607 2.12115 R17 2.08315 0.00776 0.02847 -0.00454 0.02393 2.10708 R18 2.76590 0.02939 0.09505 0.04239 0.13490 2.90081 R19 2.84127 0.00518 0.02211 -0.02502 -0.00372 2.83754 R20 2.07284 0.00545 0.01257 0.02127 0.03384 2.10668 R21 2.81441 0.00434 0.00331 0.03623 0.04249 2.85690 R22 2.30571 0.00168 -0.00116 0.00118 0.00002 2.30573 R23 2.65678 0.00025 -0.01070 0.00482 -0.01045 2.64633 R24 2.30657 0.00055 0.00017 -0.00189 -0.00172 2.30485 R25 2.66142 0.00174 -0.00367 -0.01140 -0.01748 2.64393 A1 2.09672 -0.00128 -0.00921 -0.02333 -0.05409 2.04262 A2 2.02204 -0.00064 -0.00027 -0.02671 -0.04541 1.97664 A3 1.71689 0.00040 0.02186 0.06128 0.08462 1.80151 A4 2.07296 -0.00583 -0.02461 -0.05612 -0.10331 1.96965 A5 1.64089 0.00736 0.03430 0.10019 0.14073 1.78162 A6 1.75755 0.00943 0.02397 0.07376 0.10355 1.86110 A7 2.10209 0.00054 -0.00880 -0.00390 -0.01132 2.09076 A8 2.05108 -0.00239 -0.01611 -0.01685 -0.03561 2.01546 A9 2.11755 0.00184 0.02507 0.01807 0.04443 2.16198 A10 2.11964 0.00180 0.02818 0.01044 0.04038 2.16001 A11 2.03243 -0.00158 -0.01906 -0.00172 -0.02353 2.00891 A12 2.11069 -0.00016 -0.01111 -0.00283 -0.01290 2.09778 A13 2.07776 -0.00109 -0.02335 0.00629 -0.02206 2.05570 A14 2.04161 -0.00791 -0.05760 0.01145 -0.06236 1.97925 A15 1.66909 0.00912 0.09345 -0.02202 0.07696 1.74605 A16 1.99819 -0.00106 -0.01987 0.01760 -0.00650 1.99169 A17 1.80900 -0.00367 0.02213 -0.01258 0.00640 1.81540 A18 1.77843 0.01136 0.07165 -0.02514 0.05308 1.83151 A19 1.90759 0.00203 -0.00081 0.00688 0.00723 1.91482 A20 1.91228 -0.00057 0.00743 -0.00542 0.00334 1.91563 A21 1.95630 -0.00002 -0.01272 -0.00638 -0.02339 1.93291 A22 1.85496 -0.00113 -0.00012 -0.00304 -0.00381 1.85114 A23 1.91390 -0.00180 -0.00983 0.00353 -0.00320 1.91070 A24 1.91603 0.00144 0.01679 0.00464 0.02085 1.93689 A25 1.96941 -0.00141 -0.01811 -0.00584 -0.02721 1.94220 A26 1.92727 0.00293 0.00472 -0.00732 -0.00252 1.92475 A27 1.88005 0.00018 0.01088 0.01196 0.02421 1.90426 A28 1.91696 -0.00212 -0.00524 -0.00750 -0.01057 1.90639 A29 1.91469 0.00185 0.01482 0.00634 0.02071 1.93540 A30 1.85136 -0.00137 -0.00575 0.00348 -0.00269 1.84867 A31 1.58149 0.01143 0.11366 -0.01147 0.10505 1.68654 A32 1.99076 -0.01166 -0.01556 -0.05647 -0.07400 1.91675 A33 1.78864 0.01437 0.07808 -0.00575 0.07205 1.86070 A34 2.15357 -0.00279 -0.05782 0.01520 -0.04671 2.10685 A35 2.07699 -0.00520 -0.03738 0.01452 -0.03888 2.03811 A36 1.82896 -0.00179 -0.01884 0.02150 0.00633 1.83529 A37 1.85042 0.00169 0.01324 0.04973 0.05930 1.90973 A38 1.58187 0.00350 0.02799 0.10860 0.14638 1.72825 A39 1.76630 0.01257 0.04311 0.07466 0.11957 1.88587 A40 2.19197 -0.00105 -0.02145 -0.05451 -0.09620 2.09577 A41 1.86604 -0.00598 -0.01594 -0.03419 -0.05764 1.80839 A42 2.09903 -0.00190 -0.00392 -0.03620 -0.07218 2.02685 A43 2.33362 0.00074 -0.00696 0.00836 0.00179 2.33542 A44 1.92324 -0.00025 0.00767 -0.00046 0.00607 1.92932 A45 2.02602 -0.00045 -0.00032 -0.00764 -0.00757 2.01845 A46 2.34953 -0.00156 -0.00628 -0.01553 -0.02416 2.32538 A47 1.91128 0.00221 0.01231 0.01087 0.02774 1.93903 A48 2.02234 -0.00067 -0.00607 0.00461 -0.00377 2.01856 A49 1.89187 0.00583 0.01285 0.00651 0.01599 1.90786 D1 0.02955 -0.00471 0.00925 -0.14468 -0.13014 -0.10059 D2 -2.94523 -0.00482 0.00576 -0.12865 -0.11900 -3.06424 D3 -2.64739 0.01398 0.09735 0.11583 0.20617 -2.44122 D4 0.66101 0.01387 0.09387 0.13186 0.21731 0.87832 D5 1.81140 -0.00002 0.05408 -0.01640 0.03968 1.85108 D6 -1.16339 -0.00013 0.05060 -0.00037 0.05082 -1.11257 D7 2.96015 0.00412 0.00589 0.10359 0.10825 3.06840 D8 0.80736 0.00571 0.02239 0.12308 0.14256 0.94992 D9 -1.20701 0.00569 0.02065 0.11607 0.13333 -1.07368 D10 -0.62667 -0.01388 -0.08025 -0.14469 -0.21650 -0.84317 D11 -2.77946 -0.01230 -0.06375 -0.12520 -0.18219 -2.96165 D12 1.48936 -0.01232 -0.06549 -0.13221 -0.19143 1.29793 D13 1.13027 -0.00133 -0.03231 0.00064 -0.03126 1.09901 D14 -1.02252 0.00026 -0.01582 0.02013 0.00305 -1.01947 D15 -3.03688 0.00024 -0.01755 0.01312 -0.00619 -3.04307 D16 -3.12690 0.00124 0.00758 -0.02613 -0.01884 3.13745 D17 0.93104 0.00066 0.01741 -0.01988 -0.00046 0.93057 D18 -1.18196 0.00012 0.01055 -0.01838 -0.00600 -1.18796 D19 1.03982 0.00090 0.00678 -0.03425 -0.02908 1.01074 D20 -1.18544 0.00033 0.01660 -0.02800 -0.01071 -1.19614 D21 2.98475 -0.00021 0.00975 -0.02649 -0.01625 2.96851 D22 -1.05956 0.00322 0.01956 -0.01630 0.00064 -1.05892 D23 2.99837 0.00265 0.02939 -0.01005 0.01901 3.01738 D24 0.88537 0.00211 0.02253 -0.00854 0.01348 0.89885 D25 2.97952 0.00028 0.00988 -0.04105 -0.02944 2.95008 D26 0.05190 0.00004 0.02195 -0.07103 -0.04903 0.00287 D27 0.00630 0.00031 0.00982 -0.02261 -0.01172 -0.00542 D28 -2.92133 0.00007 0.02189 -0.05259 -0.03131 -2.95264 D29 2.99451 0.00389 0.06514 -0.05985 0.00546 2.99998 D30 -0.76566 -0.01329 -0.13626 0.00519 -0.12662 -0.89229 D31 1.09166 0.00288 -0.01250 -0.03316 -0.04287 1.04880 D32 0.06571 0.00339 0.07220 -0.09140 -0.02045 0.04526 D33 2.58872 -0.01379 -0.12920 -0.02637 -0.15253 2.43619 D34 -1.83714 0.00238 -0.00544 -0.06471 -0.06878 -1.90592 D35 2.86471 0.01194 0.11906 -0.01772 0.09872 2.96343 D36 -1.39243 0.01142 0.12264 -0.02053 0.10016 -1.29227 D37 0.73913 0.01283 0.14070 -0.02273 0.11316 0.85229 D38 -0.86772 -0.00432 -0.07361 0.04054 -0.03287 -0.90058 D39 1.15833 -0.00485 -0.07003 0.03773 -0.03142 1.12691 D40 -2.99330 -0.00344 -0.05197 0.03553 -0.01842 -3.01172 D41 1.07234 -0.00258 -0.01497 0.01857 0.00289 1.07524 D42 3.09839 -0.00311 -0.01139 0.01576 0.00434 3.10273 D43 -1.05324 -0.00169 0.00667 0.01356 0.01734 -1.03590 D44 1.20720 0.00029 0.02037 -0.03382 -0.01709 1.19011 D45 -1.01653 0.00112 0.02872 -0.02474 0.00666 -1.00987 D46 -2.98276 -0.00009 0.01241 -0.02262 -0.00671 -2.98947 D47 -0.91749 -0.00074 0.01027 -0.02953 -0.02427 -0.94176 D48 -3.14122 0.00010 0.01862 -0.02044 -0.00052 3.14145 D49 1.17574 -0.00111 0.00231 -0.01833 -0.01389 1.16185 D50 -2.99701 -0.00268 -0.00243 -0.03414 -0.04196 -3.03897 D51 1.06245 -0.00185 0.00593 -0.02505 -0.01821 1.04424 D52 -0.90378 -0.00305 -0.01038 -0.02294 -0.03158 -0.93536 D53 -0.05694 -0.00055 -0.03832 0.09503 0.05729 0.00035 D54 2.10156 0.00067 -0.04925 0.07575 0.02795 2.12951 D55 -2.15318 -0.00114 -0.05062 0.07929 0.03045 -2.12273 D56 -2.17890 -0.00186 -0.02168 0.08810 0.06568 -2.11322 D57 -0.02040 -0.00063 -0.03260 0.06882 0.03634 0.01593 D58 2.00804 -0.00245 -0.03397 0.07237 0.03884 2.04688 D59 2.07248 -0.00028 -0.02560 0.08706 0.06005 2.13253 D60 -2.05221 0.00095 -0.03653 0.06778 0.03071 -2.02150 D61 -0.02376 -0.00086 -0.03790 0.07132 0.03321 0.00945 D62 -0.01137 -0.00062 -0.01911 0.03319 0.01509 0.00372 D63 1.78090 0.00484 0.01877 0.19048 0.20111 1.98201 D64 -1.88538 -0.01299 -0.06645 -0.05704 -0.11895 -2.00433 D65 -1.89562 -0.00470 -0.12475 0.08592 -0.03644 -1.93206 D66 -0.10334 0.00076 -0.08687 0.24321 0.14958 0.04624 D67 2.51357 -0.01707 -0.17209 -0.00432 -0.17048 2.34308 D68 1.93060 0.01006 0.05563 0.01306 0.06903 1.99964 D69 -2.56030 0.01552 0.09351 0.17035 0.25505 -2.30525 D70 0.05660 -0.00231 0.00829 -0.07717 -0.06501 -0.00841 D71 -1.10976 -0.00903 -0.03197 -0.01198 -0.04357 -1.15333 D72 2.00382 -0.00680 -0.01626 -0.00011 -0.01729 1.98653 D73 0.59669 0.01140 0.13872 -0.02458 0.11032 0.70701 D74 -2.57292 0.01363 0.15443 -0.01271 0.13660 -2.43632 D75 3.09013 -0.00151 -0.04049 0.04449 0.00507 3.09520 D76 -0.07948 0.00072 -0.02479 0.05636 0.03135 -0.04813 D77 1.20005 0.00059 -0.00794 0.00909 0.00351 1.20356 D78 -1.95044 -0.00175 -0.01690 0.00228 -0.01158 -1.96202 D79 3.13302 0.00552 0.01874 0.08227 0.09552 -3.05464 D80 -0.01747 0.00318 0.00978 0.07545 0.08043 0.06297 D81 -0.49973 -0.01077 -0.06641 -0.15604 -0.21823 -0.71796 D82 2.63296 -0.01310 -0.07537 -0.16286 -0.23331 2.39965 D83 0.07048 0.00158 0.03255 -0.01119 0.01949 0.08996 D84 -3.09366 0.00339 0.04499 -0.00137 0.04065 -3.05302 D85 -0.03297 -0.00280 -0.02564 -0.03892 -0.06342 -0.09639 D86 3.10158 -0.00466 -0.03273 -0.04443 -0.07576 3.02582 Item Value Threshold Converged? Maximum Force 0.042853 0.000450 NO RMS Force 0.008041 0.000300 NO Maximum Displacement 0.232749 0.001800 NO RMS Displacement 0.068387 0.001200 NO Predicted change in Energy=-7.029814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112398 1.266902 -0.042599 2 1 0 1.044171 2.377605 -0.098412 3 6 0 2.266880 0.616717 -0.752744 4 1 0 2.938372 1.224500 -1.370873 5 6 0 2.268123 -0.705655 -0.744171 6 1 0 2.938231 -1.318311 -1.358773 7 6 0 1.113148 -1.337693 -0.029239 8 1 0 0.993581 -2.440105 -0.110916 9 6 0 0.900048 -0.793188 1.370417 10 1 0 -0.080080 -1.166272 1.777546 11 1 0 1.692880 -1.191121 2.056855 12 6 0 0.899902 0.721601 1.362663 13 1 0 -0.074164 1.093760 1.781735 14 1 0 1.700114 1.125386 2.038344 15 6 0 -0.130029 -0.737828 -0.909185 16 1 0 0.093228 -1.298821 -1.846578 17 6 0 -0.091662 0.796553 -0.885729 18 1 0 0.117858 1.364595 -1.821798 19 6 0 -1.389763 -1.110155 -0.181769 20 6 0 -1.356129 1.172869 -0.147446 21 8 0 -1.941960 -2.170330 0.062873 22 8 0 -1.891282 2.239895 0.102899 23 8 0 -2.033804 0.034836 0.303266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114196 0.000000 3 C 1.503288 2.241405 0.000000 4 H 2.258382 2.556717 1.096533 0.000000 5 C 2.391419 3.379579 1.322400 2.137168 0.000000 6 H 3.427726 4.340019 2.135957 2.542839 1.096416 7 C 2.604629 3.716582 2.382073 3.419978 1.498187 8 H 3.709540 4.817992 3.373039 4.335785 2.243610 9 C 2.507125 3.497450 2.892036 3.967429 2.520074 10 H 3.264241 4.164400 3.884539 4.973870 3.476389 11 H 3.284287 4.219219 3.389927 4.374448 2.900402 12 C 1.522258 2.213120 2.520829 3.446808 2.889263 13 H 2.183140 2.536510 3.483051 4.362499 3.886439 14 H 2.166971 2.562038 2.893121 3.628480 3.379015 15 C 2.512676 3.426664 2.757615 3.671372 2.404038 16 H 3.297875 4.180489 3.096856 3.832530 2.509445 17 C 1.543327 2.099932 2.369124 3.098323 2.800938 18 H 2.040638 2.203249 2.514059 2.859765 3.173461 19 C 3.454067 4.253876 4.084010 5.059381 3.722909 20 C 2.472541 2.686119 3.715089 4.465666 4.125546 21 O 4.599434 5.443042 5.113433 6.115401 4.530054 22 O 3.160693 2.945569 4.545013 5.150590 5.166666 23 O 3.396498 3.888939 4.466501 5.379645 4.489101 6 7 8 9 10 6 H 0.000000 7 C 2.258088 0.000000 8 H 2.568508 1.111882 0.000000 9 C 3.446509 1.516883 2.217078 0.000000 10 H 4.355435 2.172015 2.518271 1.124988 0.000000 11 H 3.637801 2.170106 2.597732 1.121664 1.794998 12 C 3.965128 2.494706 3.489498 1.514809 2.167154 13 H 4.975480 3.255964 4.148544 2.163064 2.260044 14 H 4.364058 3.268974 4.222705 2.183382 2.913555 15 C 3.154886 1.636958 2.190315 2.502141 2.721137 16 H 2.886585 2.084339 2.263998 3.354948 3.630686 17 C 3.725140 2.596180 3.500578 2.932739 3.308452 18 H 3.920061 3.392083 4.262599 3.931677 4.404514 19 C 4.490011 2.517857 2.730223 2.784419 2.357400 20 C 5.110266 3.523382 4.309995 3.355536 3.287169 21 O 5.153957 3.167879 2.953029 3.418070 2.723019 22 O 6.174261 4.673670 5.501868 4.312507 4.205576 23 O 5.414288 3.449305 3.932168 3.229849 2.726390 11 12 13 14 15 11 H 0.000000 12 C 2.183855 0.000000 13 H 2.901520 1.123801 0.000000 14 H 2.316593 1.122465 1.793017 0.000000 15 C 3.510821 2.889980 3.255593 3.938137 0.000000 16 H 4.219866 3.877119 4.349381 4.852987 1.115016 17 C 3.974197 2.458472 2.684027 3.445112 1.535040 18 H 4.904725 3.341530 3.618794 4.178690 2.305319 19 C 3.810602 3.314086 3.231624 4.412923 1.501563 20 C 4.443405 2.752044 2.317635 3.757733 2.394647 21 O 4.259915 4.257804 4.134904 5.294236 2.506003 22 O 5.332544 3.418029 2.726542 4.229208 3.604603 23 O 4.297234 3.193838 2.673458 4.259335 2.385668 16 17 18 19 20 16 H 0.000000 17 C 2.312576 0.000000 18 H 2.663645 1.114807 0.000000 19 C 2.237509 2.411672 3.329716 0.000000 20 C 3.331206 1.511804 2.238939 2.283530 0.000000 21 O 2.923614 3.622960 4.504501 1.220140 3.400649 22 O 4.501250 2.509831 2.916719 3.399322 1.219674 23 O 3.305259 2.401216 3.303606 1.400376 1.399109 21 22 23 21 O 0.000000 22 O 4.410698 0.000000 23 O 2.220131 2.218726 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.073539 -1.318414 0.048856 2 1 0 -0.958295 -2.424975 -0.011748 3 6 0 -2.304650 -0.724384 -0.576740 4 1 0 -2.989886 -1.364448 -1.145206 5 6 0 -2.366301 0.596550 -0.568044 6 1 0 -3.106228 1.175699 -1.133040 7 6 0 -1.193530 1.283415 0.062345 8 1 0 -1.131117 2.389891 -0.027640 9 6 0 -0.855919 0.753868 1.443117 10 1 0 0.132565 1.173003 1.779008 11 1 0 -1.615116 1.117121 2.184601 12 6 0 -0.786422 -0.759326 1.435309 13 1 0 0.231269 -1.084881 1.783514 14 1 0 -1.516743 -1.197312 2.166559 15 6 0 0.009849 0.738546 -0.904418 16 1 0 -0.305564 1.285604 -1.823386 17 6 0 0.044110 -0.795890 -0.878338 18 1 0 -0.205417 -1.376027 -1.797018 19 6 0 1.299878 1.170840 -0.269092 20 6 0 1.374181 -1.111188 -0.232544 21 8 0 1.818649 2.256103 -0.064588 22 8 0 1.974547 -2.151625 -0.021221 23 8 0 2.029128 0.058299 0.168516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841189 0.9509678 0.7046549 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.0111827867 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.002472 0.009177 0.004206 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.130416390279 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9973 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 -0.003661788 -0.006790880 -0.002131404 2 1 0.013109359 0.004691061 0.006905229 3 6 0.004841210 0.036904420 0.003055791 4 1 0.002383543 0.002919068 0.005830504 5 6 0.000411124 -0.036319732 0.002882793 6 1 0.002497312 -0.003094536 0.005931440 7 6 -0.030460985 0.023010571 -0.021161113 8 1 0.009377819 -0.001866856 0.004246267 9 6 0.009367622 -0.008422986 0.005492139 10 1 0.001098119 -0.001063118 0.000028594 11 1 0.000972966 0.001293963 -0.000998557 12 6 0.013088871 0.008475428 0.009550233 13 1 0.000777346 0.001691854 -0.000064454 14 1 0.000684208 -0.001665197 -0.000847510 15 6 0.029615645 -0.021645089 0.019242136 16 1 -0.017419865 0.011321017 -0.010134067 17 6 -0.001426740 -0.003388247 0.005958159 18 1 -0.018427592 -0.009349664 -0.012781343 19 6 -0.006674500 0.002739278 -0.008933603 20 6 -0.009130655 -0.000561739 -0.011855823 21 8 0.000514451 -0.000896185 0.000431808 22 8 0.000552980 0.001745427 0.001355071 23 8 -0.002090450 0.000272140 -0.002002290 ------------------------------------------------------------------- Cartesian Forces: Max 0.036904420 RMS 0.011381958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032986693 RMS 0.005333051 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.37D-02 DEPred=-7.03D-02 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 8.4853D-01 3.3703D+00 Trust test= 7.65D-01 RLast= 1.12D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00864 0.00478 0.01036 0.01133 0.01234 Eigenvalues --- 0.01486 0.01805 0.01991 0.02160 0.02604 Eigenvalues --- 0.02744 0.02762 0.03263 0.03640 0.03783 Eigenvalues --- 0.03882 0.04016 0.04749 0.04880 0.05100 Eigenvalues --- 0.05213 0.05340 0.06656 0.07609 0.07734 Eigenvalues --- 0.07964 0.08407 0.09514 0.10056 0.10929 Eigenvalues --- 0.11117 0.12288 0.14144 0.14449 0.16419 Eigenvalues --- 0.16538 0.18869 0.19065 0.23473 0.30036 Eigenvalues --- 0.31436 0.31471 0.32724 0.33029 0.33934 Eigenvalues --- 0.35515 0.35534 0.35973 0.36446 0.36536 Eigenvalues --- 0.37384 0.38509 0.39896 0.41774 0.42351 Eigenvalues --- 0.44382 0.51847 0.55196 0.61383 0.65019 Eigenvalues --- 1.17713 1.18544 4.80333 RFO step: Lambda=-4.14606393D-02 EMin=-8.64202385D-03 Quartic linear search produced a step of 0.16411. Iteration 1 RMS(Cart)= 0.09130587 RMS(Int)= 0.02193769 Iteration 2 RMS(Cart)= 0.02715985 RMS(Int)= 0.00630834 Iteration 3 RMS(Cart)= 0.00038729 RMS(Int)= 0.00630161 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00630161 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00630161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10552 0.00353 0.00303 0.00027 0.00330 2.10882 R2 2.84080 -0.00596 0.02450 -0.00088 0.02270 2.86350 R3 2.87665 0.00304 0.00832 -0.01127 -0.00467 2.87198 R4 2.91647 0.03299 -0.08444 0.35605 0.26936 3.18583 R5 2.07215 -0.00021 -0.00077 -0.00379 -0.00456 2.06759 R6 2.49897 0.02666 -0.01504 0.03769 0.02765 2.52663 R7 2.07193 -0.00007 -0.00061 -0.00694 -0.00754 2.06438 R8 2.83116 -0.00572 0.02070 0.06185 0.08728 2.91845 R9 2.10115 0.00053 0.00175 0.01894 0.02069 2.12185 R10 2.86649 0.00321 0.00301 0.04621 0.05334 2.91983 R11 3.09340 -0.00128 -0.02181 -0.41099 -0.43619 2.65721 R12 2.12592 -0.00059 0.00020 -0.00174 -0.00153 2.12439 R13 2.11964 -0.00038 -0.00082 -0.00832 -0.00914 2.11050 R14 2.86257 0.00519 -0.00131 0.01107 0.01352 2.87610 R15 2.12368 -0.00014 -0.00007 0.00051 0.00044 2.12411 R16 2.12115 -0.00062 -0.00100 -0.00223 -0.00323 2.11792 R17 2.10708 -0.00066 0.00393 0.02759 0.03152 2.13859 R18 2.90081 0.00260 0.02214 0.02606 0.04233 2.94314 R19 2.83754 0.00165 -0.00061 0.04744 0.04846 2.88601 R20 2.10668 0.00250 0.00555 -0.00445 0.00110 2.10778 R21 2.85690 0.00195 0.00697 -0.03051 -0.02381 2.83309 R22 2.30573 0.00063 0.00000 -0.00237 -0.00236 2.30337 R23 2.64633 0.00080 -0.00171 -0.01126 -0.01475 2.63158 R24 2.30485 0.00156 -0.00028 0.00149 0.00121 2.30606 R25 2.64393 -0.00015 -0.00287 0.00506 -0.00069 2.64324 A1 2.04262 -0.00448 -0.00888 -0.01005 -0.01997 2.02266 A2 1.97664 -0.00204 -0.00745 0.01360 0.00519 1.98182 A3 1.80151 0.00739 0.01389 0.03990 0.05058 1.85208 A4 1.96965 -0.00358 -0.01695 -0.00855 -0.03832 1.93132 A5 1.78162 0.00371 0.02309 -0.01043 0.01619 1.79781 A6 1.86110 0.00187 0.01699 -0.02435 -0.00234 1.85876 A7 2.09076 -0.00008 -0.00186 0.00491 0.00377 2.09453 A8 2.01546 -0.00427 -0.00584 -0.02309 -0.03155 1.98392 A9 2.16198 0.00453 0.00729 0.02692 0.03528 2.19726 A10 2.16001 0.00396 0.00663 0.03416 0.03938 2.19939 A11 2.00891 -0.00133 -0.00386 -0.02234 -0.02280 1.98610 A12 2.09778 -0.00235 -0.00212 -0.01016 -0.01419 2.08360 A13 2.05570 -0.00311 -0.00362 -0.06531 -0.09534 1.96036 A14 1.97925 -0.00698 -0.01023 -0.11624 -0.14951 1.82974 A15 1.74605 0.00852 0.01263 0.15841 0.17797 1.92401 A16 1.99169 -0.00004 -0.00107 -0.05947 -0.08292 1.90878 A17 1.81540 -0.00117 0.00105 0.05239 0.05934 1.87474 A18 1.83151 0.00662 0.00871 0.12162 0.13625 1.96777 A19 1.91482 -0.00150 0.00119 -0.01851 -0.01923 1.89559 A20 1.91563 -0.00002 0.00055 0.01147 0.01196 1.92759 A21 1.93291 0.00182 -0.00384 -0.00315 -0.00382 1.92909 A22 1.85114 0.00049 -0.00063 0.01045 0.01040 1.86154 A23 1.91070 0.00003 -0.00053 0.00005 -0.00002 1.91068 A24 1.93689 -0.00091 0.00342 -0.00013 0.00075 1.93763 A25 1.94220 -0.00186 -0.00446 -0.02517 -0.03315 1.90906 A26 1.92475 0.00083 -0.00041 0.00058 0.00195 1.92671 A27 1.90426 -0.00018 0.00397 -0.00145 0.00291 1.90717 A28 1.90639 -0.00060 -0.00173 0.01190 0.01265 1.91904 A29 1.93540 0.00204 0.00340 0.00829 0.01094 1.94634 A30 1.84867 -0.00012 -0.00044 0.00756 0.00644 1.85511 A31 1.68654 0.00649 0.01724 0.20898 0.23749 1.92403 A32 1.91675 0.00168 -0.01214 0.02395 0.00917 1.92593 A33 1.86070 0.00448 0.01182 0.08839 0.10097 1.96167 A34 2.10685 -0.00403 -0.00767 -0.12341 -0.14962 1.95723 A35 2.03811 -0.00374 -0.00638 -0.09559 -0.13769 1.90043 A36 1.83529 -0.00232 0.00104 -0.04106 -0.04377 1.79152 A37 1.90973 -0.00346 0.00973 -0.03704 -0.03257 1.87716 A38 1.72825 0.00891 0.02402 0.04148 0.06941 1.79766 A39 1.88587 0.00570 0.01962 -0.00165 0.01932 1.90519 A40 2.09577 -0.00462 -0.01579 -0.02365 -0.04322 2.05255 A41 1.80839 0.00091 -0.00946 0.02997 0.02279 1.83118 A42 2.02685 -0.00604 -0.01185 -0.01238 -0.03209 1.99476 A43 2.33542 -0.00166 0.00029 -0.01722 -0.01792 2.31750 A44 1.92932 0.00192 0.00100 0.01010 0.01291 1.94223 A45 2.01845 -0.00025 -0.00124 0.00713 0.00495 2.02340 A46 2.32538 -0.00061 -0.00396 0.00922 0.00564 2.33101 A47 1.93903 -0.00011 0.00455 -0.00420 -0.00056 1.93847 A48 2.01856 0.00071 -0.00062 -0.00522 -0.00533 2.01323 A49 1.90786 -0.00057 0.00262 0.00319 0.00324 1.91111 D1 -0.10059 -0.00281 -0.02136 0.09149 0.07103 -0.02956 D2 -3.06424 -0.00431 -0.01953 0.03734 0.01662 -3.04761 D3 -2.44122 0.00922 0.03383 0.09074 0.12321 -2.31801 D4 0.87832 0.00773 0.03566 0.03660 0.06881 0.94712 D5 1.85108 0.00649 0.00651 0.12853 0.13332 1.98440 D6 -1.11257 0.00499 0.00834 0.07438 0.07892 -1.03366 D7 3.06840 0.00394 0.01776 -0.01958 0.00063 3.06903 D8 0.94992 0.00539 0.02340 -0.01816 0.00531 0.95524 D9 -1.07368 0.00516 0.02188 -0.02677 -0.00529 -1.07897 D10 -0.84317 -0.00874 -0.03553 -0.02951 -0.06145 -0.90462 D11 -2.96165 -0.00729 -0.02990 -0.02809 -0.05677 -3.01842 D12 1.29793 -0.00752 -0.03141 -0.03670 -0.06737 1.23056 D13 1.09901 -0.00500 -0.00513 -0.05990 -0.06185 1.03716 D14 -1.01947 -0.00356 0.00050 -0.05848 -0.05717 -1.07664 D15 -3.04307 -0.00378 -0.00102 -0.06709 -0.06778 -3.11085 D16 3.13745 -0.00072 -0.00309 0.00221 -0.00227 3.13518 D17 0.93057 0.00125 -0.00008 0.02344 0.02516 0.95573 D18 -1.18796 0.00156 -0.00098 0.01808 0.01766 -1.17031 D19 1.01074 -0.00024 -0.00477 0.00168 -0.00875 1.00199 D20 -1.19614 0.00173 -0.00176 0.02291 0.01868 -1.17746 D21 2.96851 0.00203 -0.00267 0.01755 0.01118 2.97969 D22 -1.05892 0.00131 0.00010 0.02592 0.02780 -1.03113 D23 3.01738 0.00328 0.00312 0.04715 0.05523 3.07261 D24 0.89885 0.00359 0.00221 0.04180 0.04772 0.94657 D25 2.95008 0.00257 -0.00483 0.09380 0.09162 3.04170 D26 0.00287 0.00129 -0.00805 0.08581 0.07932 0.08219 D27 -0.00542 0.00159 -0.00192 0.03999 0.03764 0.03221 D28 -2.95264 0.00031 -0.00514 0.03200 0.02534 -2.92730 D29 2.99998 0.00472 0.00090 0.15409 0.14679 -3.13642 D30 -0.89229 -0.00771 -0.02078 -0.16595 -0.17319 -1.06548 D31 1.04880 0.00193 -0.00704 0.01636 0.00799 1.05678 D32 0.04526 0.00273 -0.00336 0.14098 0.12880 0.17406 D33 2.43619 -0.00970 -0.02503 -0.17906 -0.19119 2.24500 D34 -1.90592 -0.00006 -0.01129 0.00325 -0.01000 -1.91592 D35 2.96343 0.00876 0.01620 0.15578 0.16164 3.12507 D36 -1.29227 0.00848 0.01644 0.16436 0.16984 -1.12243 D37 0.85229 0.00854 0.01857 0.16991 0.17641 1.02870 D38 -0.90058 -0.00440 -0.00539 -0.15346 -0.15208 -1.05266 D39 1.12691 -0.00468 -0.00516 -0.14488 -0.14388 0.98302 D40 -3.01172 -0.00463 -0.00302 -0.13933 -0.13732 3.13415 D41 1.07524 -0.00184 0.00047 -0.04627 -0.04349 1.03175 D42 3.10273 -0.00212 0.00071 -0.03770 -0.03530 3.06743 D43 -1.03590 -0.00207 0.00285 -0.03215 -0.02873 -1.06462 D44 1.19011 -0.00118 -0.00281 0.00864 -0.00349 1.18662 D45 -1.00987 -0.00072 0.00109 0.02850 0.02507 -0.98480 D46 -2.98947 -0.00117 -0.00110 0.01874 0.01649 -2.97298 D47 -0.94176 -0.00082 -0.00398 -0.00343 -0.01269 -0.95445 D48 3.14145 -0.00035 -0.00009 0.01643 0.01587 -3.12587 D49 1.16185 -0.00080 -0.00228 0.00667 0.00729 1.16914 D50 -3.03897 -0.00317 -0.00689 -0.01419 -0.01950 -3.05847 D51 1.04424 -0.00271 -0.00299 0.00566 0.00906 1.05330 D52 -0.93536 -0.00316 -0.00518 -0.00409 0.00048 -0.93488 D53 0.00035 -0.00092 0.00940 -0.09414 -0.08688 -0.08653 D54 2.12951 -0.00150 0.00459 -0.10183 -0.09760 2.03191 D55 -2.12273 -0.00082 0.00500 -0.08071 -0.07536 -2.19809 D56 -2.11322 -0.00023 0.01078 -0.06907 -0.06060 -2.17383 D57 0.01593 -0.00081 0.00596 -0.07676 -0.07132 -0.05539 D58 2.04688 -0.00013 0.00637 -0.05564 -0.04909 1.99779 D59 2.13253 -0.00032 0.00985 -0.08180 -0.07377 2.05877 D60 -2.02150 -0.00089 0.00504 -0.08949 -0.08449 -2.10598 D61 0.00945 -0.00022 0.00545 -0.06837 -0.06225 -0.05280 D62 0.00372 0.00090 0.00248 -0.01917 -0.01781 -0.01410 D63 1.98201 0.00701 0.03300 -0.00849 0.02094 2.00295 D64 -2.00433 -0.00458 -0.01952 -0.01633 -0.03673 -2.04106 D65 -1.93206 -0.00646 -0.00598 -0.23681 -0.23428 -2.16633 D66 0.04624 -0.00035 0.02455 -0.22613 -0.19552 -0.14928 D67 2.34308 -0.01195 -0.02798 -0.23397 -0.25320 2.08989 D68 1.99964 0.00567 0.01133 0.07297 0.08027 2.07991 D69 -2.30525 0.01178 0.04186 0.08365 0.11903 -2.18623 D70 -0.00841 0.00019 -0.01067 0.07581 0.06135 0.05294 D71 -1.15333 -0.00065 -0.00715 -0.04478 -0.05087 -1.20420 D72 1.98653 0.00167 -0.00284 -0.03436 -0.03723 1.94930 D73 0.70701 0.00825 0.01810 0.21866 0.22577 0.93278 D74 -2.43632 0.01056 0.02242 0.22908 0.23942 -2.19690 D75 3.09520 -0.00350 0.00083 -0.09271 -0.08526 3.00994 D76 -0.04813 -0.00119 0.00515 -0.08230 -0.07161 -0.11974 D77 1.20356 0.00270 0.00058 -0.01017 -0.00711 1.19645 D78 -1.96202 0.00191 -0.00190 -0.02134 -0.01877 -1.98079 D79 -3.05464 0.00166 0.01568 -0.03853 -0.02455 -3.07920 D80 0.06297 0.00086 0.01320 -0.04970 -0.03622 0.02675 D81 -0.71796 -0.00875 -0.03581 -0.05369 -0.08768 -0.80564 D82 2.39965 -0.00954 -0.03829 -0.06487 -0.09935 2.30030 D83 0.08996 0.00181 0.00320 0.05349 0.05329 0.14325 D84 -3.05302 0.00366 0.00667 0.06180 0.06440 -2.98861 D85 -0.09639 -0.00157 -0.01041 -0.00010 -0.00890 -0.10529 D86 3.02582 -0.00223 -0.01243 -0.00891 -0.01810 3.00772 Item Value Threshold Converged? Maximum Force 0.032987 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.385017 0.001800 NO RMS Displacement 0.091644 0.001200 NO Predicted change in Energy=-4.750775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159328 1.303982 -0.005443 2 1 0 1.120305 2.418096 -0.055924 3 6 0 2.342216 0.651585 -0.691948 4 1 0 3.076685 1.267487 -1.219505 5 6 0 2.286458 -0.684236 -0.703384 6 1 0 2.981928 -1.351801 -1.217262 7 6 0 0.977500 -1.258283 -0.118413 8 1 0 0.959168 -2.380840 -0.135198 9 6 0 0.949975 -0.767282 1.346345 10 1 0 0.005992 -1.138058 1.831315 11 1 0 1.799835 -1.207983 1.921515 12 6 0 0.984657 0.753331 1.400270 13 1 0 0.034837 1.142670 1.858206 14 1 0 1.820768 1.122696 2.048795 15 6 0 -0.126776 -0.808167 -0.863519 16 1 0 -0.110514 -1.261534 -1.900306 17 6 0 -0.154556 0.748502 -0.903942 18 1 0 -0.008725 1.242469 -1.893296 19 6 0 -1.457252 -1.149095 -0.195710 20 6 0 -1.424968 1.130142 -0.205354 21 8 0 -2.040842 -2.201588 -0.002391 22 8 0 -1.981506 2.195571 0.005116 23 8 0 -2.104449 -0.001926 0.256395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115940 0.000000 3 C 1.515300 2.240124 0.000000 4 H 2.269700 2.550538 1.094119 0.000000 5 C 2.389677 3.376919 1.337033 2.167962 0.000000 6 H 3.441447 4.361934 2.167658 2.621002 1.092425 7 C 2.571192 3.679683 2.416400 3.463885 1.544375 8 H 3.692535 4.802295 3.379111 4.355444 2.227779 9 C 2.482196 3.484538 2.847132 3.904712 2.448362 10 H 3.266102 4.177271 3.876547 4.952101 3.439648 11 H 3.230075 4.185747 3.253054 4.198131 2.720516 12 C 1.519788 2.215929 2.496136 3.391778 2.861231 13 H 2.182587 2.543393 3.473967 4.329056 3.868995 14 H 2.165701 2.568764 2.829404 3.504294 3.325111 15 C 2.617543 3.551929 2.873367 3.833697 2.421715 16 H 3.432911 4.296084 3.337070 4.125249 2.740688 17 C 1.685868 2.265381 2.507630 3.287833 2.837519 18 H 2.220838 2.456165 2.705422 3.158224 3.224275 19 C 3.591695 4.403202 4.233752 5.238760 3.806467 20 C 2.597839 2.856496 3.828507 4.616519 4.161092 21 O 4.746590 5.597964 5.275157 6.301185 4.638887 22 O 3.264947 3.110381 4.643744 5.286429 5.197189 23 O 3.525080 4.043895 4.593392 5.534784 4.546073 6 7 8 9 10 6 H 0.000000 7 C 2.287782 0.000000 8 H 2.514228 1.122832 0.000000 9 C 3.323038 1.545107 2.190577 0.000000 10 H 4.265642 2.181678 2.514006 1.124177 0.000000 11 H 3.357075 2.200017 2.512446 1.116826 1.797470 12 C 3.907960 2.520524 3.490179 1.521965 2.172772 13 H 4.936216 3.249648 4.152490 2.178852 2.281069 14 H 4.258939 3.328206 4.217458 2.196301 2.907184 15 C 3.175644 1.406134 2.045245 2.458570 2.718195 16 H 3.168264 2.087805 2.347908 3.451038 3.735480 17 C 3.787741 2.434296 3.409419 2.929400 3.326638 18 H 4.016375 3.221275 4.141992 3.931092 4.420391 19 C 4.559713 2.438424 2.712922 2.884173 2.500006 20 C 5.157978 3.388803 4.244529 3.412967 3.367551 21 O 5.237010 3.164439 3.008294 3.580685 2.946710 22 O 6.222036 4.549734 5.441580 4.378467 4.289316 23 O 5.464893 3.349227 3.898503 3.332156 2.867949 11 12 13 14 15 11 H 0.000000 12 C 2.187000 0.000000 13 H 2.940203 1.124032 0.000000 14 H 2.334247 1.120757 1.796182 0.000000 15 C 3.410000 2.966194 3.352562 4.000342 0.000000 16 H 4.273011 4.019065 4.464049 5.000980 1.131695 17 C 3.953567 2.570452 2.796552 3.572196 1.557442 18 H 4.881434 3.474715 3.753083 4.347583 2.297713 19 C 3.885193 3.482714 3.420100 4.576489 1.527208 20 C 4.515502 2.919985 2.527740 3.951714 2.423948 21 O 4.409021 4.455631 4.353657 5.492746 2.519288 22 O 5.436479 3.581149 2.933971 4.448029 3.635518 23 O 4.412554 3.379562 2.907309 4.459237 2.411518 16 17 18 19 20 16 H 0.000000 17 C 2.243864 0.000000 18 H 2.506080 1.115388 0.000000 19 C 2.175315 2.408211 3.271025 0.000000 20 C 3.212595 1.499206 2.206243 2.279486 0.000000 21 O 2.865650 3.615785 4.423409 1.218890 3.394248 22 O 4.368388 2.501627 2.899006 3.391454 1.220316 23 O 3.195895 2.389896 3.249884 1.392573 1.398744 21 22 23 21 O 0.000000 22 O 4.397565 0.000000 23 O 2.215746 2.215231 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.251391 -1.265288 0.019730 2 1 0 -1.255772 -2.378837 -0.053134 3 6 0 -2.422555 -0.555201 -0.628565 4 1 0 -3.190622 -1.132312 -1.152122 5 6 0 -2.316338 0.777540 -0.615326 6 1 0 -2.996401 1.480987 -1.101195 7 6 0 -0.974724 1.290092 -0.047474 8 1 0 -0.914110 2.411278 -0.042911 9 6 0 -0.935651 0.768981 1.406581 10 1 0 0.031542 1.094176 1.878342 11 1 0 -1.756106 1.229622 2.008216 12 6 0 -1.026957 -0.750033 1.431784 13 1 0 -0.083367 -1.183936 1.861683 14 1 0 -1.862935 -1.100717 2.090766 15 6 0 0.096044 0.813910 -0.824597 16 1 0 0.075626 1.288372 -1.851827 17 6 0 0.063826 -0.741573 -0.895735 18 1 0 -0.121050 -1.209670 -1.891123 19 6 0 1.452008 1.091075 -0.178913 20 6 0 1.332967 -1.184681 -0.231991 21 8 0 2.079026 2.116787 0.022224 22 8 0 1.852852 -2.274294 -0.054136 23 8 0 2.064348 -0.088480 0.236954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947902 0.9068633 0.6806527 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.8598792635 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998983 -0.011302 0.019189 0.039192 Ang= -5.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.130382106270 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9972 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 -0.032403199 -0.018766957 -0.033864773 2 1 0.003676058 -0.004007803 0.000756969 3 6 -0.018439817 0.013272454 0.006159361 4 1 0.002512948 0.000690498 0.006067816 5 6 -0.022217483 -0.013852044 -0.006964182 6 1 0.001433119 -0.001617807 0.004898193 7 6 0.111442171 -0.035646648 0.060615571 8 1 0.008512170 -0.004062643 0.003293469 9 6 -0.006310696 -0.002911409 0.003285741 10 1 0.000729274 -0.000124170 -0.000105486 11 1 0.002015922 -0.000034975 -0.002324705 12 6 0.002651908 0.002044114 -0.002851779 13 1 0.000494055 0.000233617 -0.002174121 14 1 0.000754347 -0.001973748 -0.000561640 15 6 -0.086229796 0.049951094 -0.058977648 16 1 -0.003866790 0.004922732 0.000816517 17 6 0.044720980 0.018516198 0.029782222 18 1 -0.006738126 -0.007294809 0.000129616 19 6 0.000608282 -0.000654260 -0.002769670 20 6 -0.000025527 0.001653196 -0.005646966 21 8 -0.000024062 -0.002318276 0.000719976 22 8 0.001079209 0.001037816 0.001635744 23 8 -0.004374946 0.000943830 -0.001920226 ------------------------------------------------------------------- Cartesian Forces: Max 0.111442171 RMS 0.023577457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101494586 RMS 0.009954853 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 3.43D-05 DEPred=-4.75D-02 R=-7.22D-04 Trust test=-7.22D-04 RLast= 1.12D+00 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.46945. Iteration 1 RMS(Cart)= 0.04374904 RMS(Int)= 0.00234591 Iteration 2 RMS(Cart)= 0.00209353 RMS(Int)= 0.00152158 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00152157 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10882 -0.00416 -0.00155 0.00000 -0.00155 2.10727 R2 2.86350 -0.01403 -0.01066 0.00000 -0.01025 2.85326 R3 2.87198 0.00108 0.00219 0.00000 0.00278 2.87477 R4 3.18583 -0.03097 -0.12645 0.00000 -0.12631 3.05952 R5 2.06759 -0.00085 0.00214 0.00000 0.00214 2.06973 R6 2.52663 0.00869 -0.01298 0.00000 -0.01403 2.51260 R7 2.06438 -0.00040 0.00354 0.00000 0.00354 2.06792 R8 2.91845 -0.02612 -0.04097 0.00000 -0.04222 2.87623 R9 2.12185 0.00387 -0.00971 0.00000 -0.00971 2.11213 R10 2.91983 -0.00627 -0.02504 0.00000 -0.02618 2.89365 R11 2.65721 0.10149 0.20477 0.00000 0.20586 2.86307 R12 2.12439 -0.00062 0.00072 0.00000 0.00072 2.12511 R13 2.11050 0.00035 0.00429 0.00000 0.00429 2.11479 R14 2.87610 0.00217 -0.00635 0.00000 -0.00718 2.86892 R15 2.12411 -0.00122 -0.00020 0.00000 -0.00020 2.12391 R16 2.11792 -0.00041 0.00152 0.00000 0.00152 2.11944 R17 2.13859 -0.00278 -0.01480 0.00000 -0.01480 2.12380 R18 2.94314 -0.00829 -0.01987 0.00000 -0.01866 2.92448 R19 2.88601 -0.00112 -0.02275 0.00000 -0.02326 2.86274 R20 2.10778 -0.00423 -0.00052 0.00000 -0.00052 2.10726 R21 2.83309 0.00015 0.01118 0.00000 0.01137 2.84446 R22 2.30337 0.00213 0.00111 0.00000 0.00111 2.30448 R23 2.63158 0.00220 0.00692 0.00000 0.00724 2.63882 R24 2.30606 0.00070 -0.00057 0.00000 -0.00057 2.30549 R25 2.64324 0.00246 0.00032 0.00000 0.00107 2.64431 A1 2.02266 0.00042 0.00937 0.00000 0.00868 2.03134 A2 1.98182 0.00187 -0.00243 0.00000 -0.00301 1.97881 A3 1.85208 -0.00979 -0.02374 0.00000 -0.02275 1.82933 A4 1.93132 -0.00851 0.01799 0.00000 0.02060 1.95192 A5 1.79781 0.00820 -0.00760 0.00000 -0.00834 1.78947 A6 1.85876 0.00950 0.00110 0.00000 -0.00007 1.85869 A7 2.09453 -0.00571 -0.00177 0.00000 -0.00194 2.09259 A8 1.98392 0.00721 0.01481 0.00000 0.01546 1.99938 A9 2.19726 -0.00120 -0.01656 0.00000 -0.01681 2.18045 A10 2.19939 0.00263 -0.01849 0.00000 -0.01804 2.18135 A11 1.98610 -0.00391 0.01070 0.00000 0.00971 1.99581 A12 2.08360 0.00219 0.00666 0.00000 0.00721 2.09081 A13 1.96036 -0.00239 0.04476 0.00000 0.05160 2.01196 A14 1.82974 0.00988 0.07019 0.00000 0.07575 1.90549 A15 1.92401 -0.01047 -0.08355 0.00000 -0.08544 1.83858 A16 1.90878 -0.00239 0.03893 0.00000 0.04482 1.95360 A17 1.87474 0.01441 -0.02786 0.00000 -0.02987 1.84487 A18 1.96777 -0.00979 -0.06396 0.00000 -0.06548 1.90228 A19 1.89559 0.00616 0.00903 0.00000 0.00963 1.90522 A20 1.92759 -0.00368 -0.00562 0.00000 -0.00561 1.92198 A21 1.92909 -0.00605 0.00179 0.00000 0.00080 1.92989 A22 1.86154 -0.00037 -0.00488 0.00000 -0.00506 1.85648 A23 1.91068 0.00005 0.00001 0.00000 0.00006 1.91074 A24 1.93763 0.00422 -0.00035 0.00000 0.00024 1.93788 A25 1.90906 0.00629 0.01556 0.00000 0.01643 1.92549 A26 1.92671 -0.00709 -0.00092 0.00000 -0.00148 1.92523 A27 1.90717 0.00274 -0.00137 0.00000 -0.00137 1.90580 A28 1.91904 0.00419 -0.00594 0.00000 -0.00646 1.91258 A29 1.94634 -0.00825 -0.00514 0.00000 -0.00505 1.94128 A30 1.85511 0.00177 -0.00302 0.00000 -0.00285 1.85227 A31 1.92403 0.00567 -0.11149 0.00000 -0.11460 1.80943 A32 1.92593 -0.01175 -0.00431 0.00000 -0.00361 1.92232 A33 1.96167 0.00356 -0.04740 0.00000 -0.04793 1.91374 A34 1.95723 0.00048 0.07024 0.00000 0.07487 2.03210 A35 1.90043 -0.00331 0.06464 0.00000 0.07314 1.97357 A36 1.79152 0.00531 0.02055 0.00000 0.02180 1.81332 A37 1.87716 0.00913 0.01529 0.00000 0.01651 1.89367 A38 1.79766 -0.00036 -0.03259 0.00000 -0.03312 1.76453 A39 1.90519 -0.00054 -0.00907 0.00000 -0.00940 1.89579 A40 2.05255 -0.00399 0.02029 0.00000 0.02038 2.07293 A41 1.83118 -0.00185 -0.01070 0.00000 -0.01162 1.81956 A42 1.99476 -0.00134 0.01507 0.00000 0.01588 2.01064 A43 2.31750 0.00042 0.00841 0.00000 0.00875 2.32626 A44 1.94223 -0.00273 -0.00606 0.00000 -0.00672 1.93550 A45 2.02340 0.00231 -0.00233 0.00000 -0.00199 2.02141 A46 2.33101 -0.00127 -0.00265 0.00000 -0.00282 2.32819 A47 1.93847 0.00141 0.00026 0.00000 0.00064 1.93911 A48 2.01323 -0.00018 0.00250 0.00000 0.00230 2.01553 A49 1.91111 -0.00185 -0.00152 0.00000 -0.00096 1.91015 D1 -0.02956 -0.00171 -0.03335 0.00000 -0.03331 -0.06288 D2 -3.04761 -0.00418 -0.00780 0.00000 -0.00732 -3.05493 D3 -2.31801 0.00348 -0.05784 0.00000 -0.05796 -2.37597 D4 0.94712 0.00101 -0.03230 0.00000 -0.03197 0.91516 D5 1.98440 -0.00808 -0.06259 0.00000 -0.06211 1.92229 D6 -1.03366 -0.01055 -0.03705 0.00000 -0.03611 -1.06977 D7 3.06903 0.00704 -0.00030 0.00000 -0.00100 3.06803 D8 0.95524 0.00228 -0.00249 0.00000 -0.00270 0.95254 D9 -1.07897 0.00259 0.00248 0.00000 0.00240 -1.07657 D10 -0.90462 0.00140 0.02885 0.00000 0.02844 -0.87618 D11 -3.01842 -0.00337 0.02665 0.00000 0.02675 -2.99167 D12 1.23056 -0.00305 0.03163 0.00000 0.03184 1.26240 D13 1.03716 0.01195 0.02904 0.00000 0.02830 1.06545 D14 -1.07664 0.00718 0.02684 0.00000 0.02660 -1.05004 D15 -3.11085 0.00750 0.03182 0.00000 0.03169 -3.07915 D16 3.13518 -0.00044 0.00107 0.00000 0.00142 3.13660 D17 0.95573 -0.00019 -0.01181 0.00000 -0.01215 0.94358 D18 -1.17031 0.00183 -0.00829 0.00000 -0.00843 -1.17874 D19 1.00199 -0.00046 0.00411 0.00000 0.00558 1.00757 D20 -1.17746 -0.00021 -0.00877 0.00000 -0.00799 -1.18545 D21 2.97969 0.00181 -0.00525 0.00000 -0.00428 2.97541 D22 -1.03113 0.00154 -0.01305 0.00000 -0.01370 -1.04483 D23 3.07261 0.00179 -0.02593 0.00000 -0.02727 3.04534 D24 0.94657 0.00381 -0.02240 0.00000 -0.02356 0.92301 D25 3.04170 -0.00325 -0.04301 0.00000 -0.04362 2.99808 D26 0.08219 -0.00923 -0.03724 0.00000 -0.03778 0.04441 D27 0.03221 -0.00557 -0.01767 0.00000 -0.01753 0.01468 D28 -2.92730 -0.01154 -0.01190 0.00000 -0.01169 -2.93899 D29 -3.13642 0.00209 -0.06891 0.00000 -0.06689 3.07988 D30 -1.06548 0.00402 0.08131 0.00000 0.07842 -0.98706 D31 1.05678 -0.00742 -0.00375 0.00000 -0.00323 1.05355 D32 0.17406 -0.00356 -0.06047 0.00000 -0.05847 0.11560 D33 2.24500 -0.00163 0.08975 0.00000 0.08684 2.33184 D34 -1.91592 -0.01307 0.00470 0.00000 0.00519 -1.91073 D35 3.12507 -0.00310 -0.07588 0.00000 -0.07365 3.05142 D36 -1.12243 -0.00201 -0.07973 0.00000 -0.07731 -1.19974 D37 1.02870 -0.00337 -0.08282 0.00000 -0.08032 0.94838 D38 -1.05266 -0.00157 0.07139 0.00000 0.06990 -0.98277 D39 0.98302 -0.00048 0.06755 0.00000 0.06624 1.04926 D40 3.13415 -0.00184 0.06446 0.00000 0.06323 -3.08581 D41 1.03175 0.00868 0.02042 0.00000 0.01987 1.05162 D42 3.06743 0.00978 0.01657 0.00000 0.01621 3.08364 D43 -1.06462 0.00842 0.01349 0.00000 0.01320 -1.05142 D44 1.18662 -0.00168 0.00164 0.00000 0.00405 1.19067 D45 -0.98480 0.00196 -0.01177 0.00000 -0.01057 -0.99536 D46 -2.97298 0.00056 -0.00774 0.00000 -0.00749 -2.98047 D47 -0.95445 -0.00157 0.00596 0.00000 0.00735 -0.94710 D48 -3.12587 0.00207 -0.00745 0.00000 -0.00726 -3.13313 D49 1.16914 0.00067 -0.00342 0.00000 -0.00419 1.16494 D50 -3.05847 -0.00229 0.00915 0.00000 0.00875 -3.04972 D51 1.05330 0.00135 -0.00425 0.00000 -0.00587 1.04743 D52 -0.93488 -0.00005 -0.00023 0.00000 -0.00280 -0.93768 D53 -0.08653 0.00764 0.04079 0.00000 0.04151 -0.04502 D54 2.03191 0.00555 0.04582 0.00000 0.04608 2.07799 D55 -2.19809 0.00532 0.03538 0.00000 0.03546 -2.16263 D56 -2.17383 0.00375 0.02845 0.00000 0.02906 -2.14476 D57 -0.05539 0.00165 0.03348 0.00000 0.03363 -0.02176 D58 1.99779 0.00142 0.02304 0.00000 0.02301 2.02080 D59 2.05877 0.00164 0.03463 0.00000 0.03508 2.09385 D60 -2.10598 -0.00045 0.03966 0.00000 0.03965 -2.06633 D61 -0.05280 -0.00068 0.02922 0.00000 0.02903 -0.02377 D62 -0.01410 -0.00205 0.00836 0.00000 0.00872 -0.00537 D63 2.00295 0.00178 -0.00983 0.00000 -0.00924 1.99372 D64 -2.04106 -0.00467 0.01724 0.00000 0.01776 -2.02331 D65 -2.16633 -0.00113 0.10998 0.00000 0.10827 -2.05807 D66 -0.14928 0.00269 0.09179 0.00000 0.09031 -0.05898 D67 2.08989 -0.00375 0.11886 0.00000 0.11730 2.20719 D68 2.07991 -0.00049 -0.03768 0.00000 -0.03684 2.04307 D69 -2.18623 0.00333 -0.05588 0.00000 -0.05480 -2.24102 D70 0.05294 -0.00311 -0.02880 0.00000 -0.02781 0.02514 D71 -1.20420 -0.00562 0.02388 0.00000 0.02377 -1.18044 D72 1.94930 -0.00602 0.01748 0.00000 0.01769 1.96699 D73 0.93278 0.00162 -0.10599 0.00000 -0.10352 0.82926 D74 -2.19690 0.00122 -0.11240 0.00000 -0.10959 -2.30649 D75 3.00994 0.00344 0.04002 0.00000 0.03841 3.04835 D76 -0.11974 0.00304 0.03362 0.00000 0.03233 -0.08740 D77 1.19645 -0.00527 0.00334 0.00000 0.00280 1.19925 D78 -1.98079 -0.00676 0.00881 0.00000 0.00793 -1.97286 D79 -3.07920 0.00407 0.01153 0.00000 0.01171 -3.06748 D80 0.02675 0.00258 0.01700 0.00000 0.01684 0.04359 D81 -0.80564 -0.00368 0.04116 0.00000 0.04095 -0.76469 D82 2.30030 -0.00517 0.04664 0.00000 0.04608 2.34639 D83 0.14325 -0.00210 -0.02502 0.00000 -0.02430 0.11895 D84 -2.98861 -0.00242 -0.03023 0.00000 -0.02931 -3.01792 D85 -0.10529 -0.00059 0.00418 0.00000 0.00379 -0.10150 D86 3.00772 -0.00182 0.00850 0.00000 0.00781 3.01553 Item Value Threshold Converged? Maximum Force 0.101495 0.000450 NO RMS Force 0.009955 0.000300 NO Maximum Displacement 0.189156 0.001800 NO RMS Displacement 0.043858 0.001200 NO Predicted change in Energy=-1.754489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138372 1.286440 -0.022401 2 1 0 1.086037 2.399089 -0.075010 3 6 0 2.307490 0.635815 -0.722105 4 1 0 3.012435 1.249604 -1.292975 5 6 0 2.279226 -0.693491 -0.725628 6 1 0 2.964779 -1.334105 -1.288762 7 6 0 1.041869 -1.296635 -0.076199 8 1 0 0.972255 -2.411073 -0.125342 9 6 0 0.924730 -0.779035 1.360151 10 1 0 -0.038203 -1.148578 1.808288 11 1 0 1.748033 -1.201058 1.989793 12 6 0 0.944279 0.738826 1.383544 13 1 0 -0.017442 1.121237 1.821787 14 1 0 1.763350 1.124236 2.045720 15 6 0 -0.129115 -0.776576 -0.884762 16 1 0 -0.010417 -1.283736 -1.880639 17 6 0 -0.124270 0.770951 -0.894899 18 1 0 0.051215 1.300792 -1.860278 19 6 0 -1.426761 -1.131771 -0.188434 20 6 0 -1.391612 1.150229 -0.176782 21 8 0 -1.997505 -2.187389 0.028468 22 8 0 -1.937816 2.216688 0.052917 23 8 0 -2.070865 0.015278 0.279914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115121 0.000000 3 C 1.509879 2.240494 0.000000 4 H 2.264470 2.552600 1.095252 0.000000 5 C 2.390857 3.378025 1.329611 2.152928 0.000000 6 H 3.436085 4.351965 2.152606 2.584152 1.094299 7 C 2.585437 3.695988 2.398615 3.441948 1.522035 8 H 3.702674 4.811771 3.379720 4.350432 2.240224 9 C 2.494650 3.490870 2.872214 3.938651 2.488463 10 H 3.265741 4.170931 3.884485 4.967444 3.463857 11 H 3.257031 4.202702 3.322872 4.287309 2.813058 12 C 1.521261 2.214486 2.510520 3.420807 2.877884 13 H 2.182712 2.539372 3.480277 4.347227 3.880366 14 H 2.166571 2.565442 2.862778 3.566906 3.354195 15 C 2.570258 3.495303 2.821055 3.760503 2.415022 16 H 3.373213 4.245669 3.224836 3.987580 2.631521 17 C 1.619027 2.188126 2.441634 3.197888 2.819580 18 H 2.135394 2.337583 2.613122 3.015506 3.198222 19 C 3.529195 4.335204 4.165788 5.157268 3.770279 20 C 2.538347 2.776464 3.774302 4.544380 4.144343 21 O 4.680149 5.527632 5.202578 6.217606 4.592474 22 O 3.214649 3.032049 4.595915 5.220312 5.182539 23 O 3.465032 3.971719 4.534214 5.462369 4.520703 6 7 8 9 10 6 H 0.000000 7 C 2.273608 0.000000 8 H 2.546283 1.117691 0.000000 9 C 3.389194 1.531252 2.207374 0.000000 10 H 4.317874 2.177101 2.520684 1.124557 0.000000 11 H 3.499584 2.185434 2.557297 1.119098 1.796201 12 C 3.939629 2.506686 3.492762 1.518167 2.169786 13 H 4.959623 3.251246 4.153075 2.170675 2.269950 14 H 4.313425 3.299044 4.223477 2.189915 2.909923 15 C 3.169580 1.515071 2.112182 2.479966 2.720141 16 H 3.033916 2.088894 2.305992 3.410564 3.691507 17 C 3.758804 2.510988 3.452515 2.930547 3.316507 18 H 3.969656 3.303174 4.199555 3.931904 4.412004 19 C 4.531807 2.476673 2.719535 2.837613 2.432133 20 C 5.136784 3.452404 4.274738 3.383735 3.325166 21 O 5.204560 3.168942 2.982141 3.506608 2.843545 22 O 6.200295 4.608539 5.469594 4.344811 4.244393 23 O 5.444197 3.396622 3.913054 3.281986 2.796819 11 12 13 14 15 11 H 0.000000 12 C 2.185567 0.000000 13 H 2.922016 1.123923 0.000000 14 H 2.326017 1.121559 1.794818 0.000000 15 C 3.459325 2.931524 3.307503 3.972686 0.000000 16 H 4.251967 3.956904 4.414964 4.935673 1.123865 17 C 3.964314 2.516771 2.741259 3.512144 1.547568 18 H 4.895047 3.411122 3.687080 4.268418 2.302088 19 C 3.850816 3.404714 3.332149 4.500868 1.514899 20 C 4.481067 2.839059 2.425585 3.859271 2.409919 21 O 4.341509 4.364981 4.252488 5.401869 2.513018 22 O 5.386831 3.501588 2.831387 4.343195 3.620811 23 O 4.357423 3.291293 2.795901 4.364522 2.398727 16 17 18 19 20 16 H 0.000000 17 C 2.281750 0.000000 18 H 2.585343 1.115115 0.000000 19 C 2.211940 2.411623 3.301036 0.000000 20 C 3.276433 1.505224 2.222291 2.282301 0.000000 21 O 2.899965 3.621241 4.464529 1.219477 3.398371 22 O 4.439197 2.505486 2.907821 3.395822 1.220014 23 O 3.255898 2.395926 3.276613 1.396403 1.399310 21 22 23 21 O 0.000000 22 O 4.404549 0.000000 23 O 2.218186 2.217078 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.175775 -1.286546 0.033041 2 1 0 -1.130244 -2.398661 -0.034950 3 6 0 -2.372767 -0.623668 -0.605347 4 1 0 -3.105206 -1.228216 -1.150902 5 6 0 -2.339468 0.705482 -0.594527 6 1 0 -3.047258 1.355083 -1.118495 7 6 0 -1.071655 1.296644 0.005281 8 1 0 -0.999956 2.411346 -0.033866 9 6 0 -0.891732 0.761573 1.428679 10 1 0 0.091922 1.122481 1.837090 11 1 0 -1.684062 1.178856 2.099847 12 6 0 -0.916167 -0.756383 1.435098 13 1 0 0.062874 -1.147250 1.824848 14 1 0 -1.705970 -1.146874 2.129088 15 6 0 0.059524 0.782285 -0.861499 16 1 0 -0.102084 1.301673 -1.844958 17 6 0 0.048145 -0.764986 -0.889587 18 1 0 -0.172887 -1.282690 -1.852193 19 6 0 1.388709 1.124753 -0.220484 20 6 0 1.345158 -1.157092 -0.234064 21 8 0 1.972819 2.175768 -0.017246 22 8 0 1.896994 -2.228059 -0.041863 23 8 0 2.048817 -0.029974 0.204728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2878754 0.9273086 0.6918035 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.2081923786 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999649 -0.006833 0.010011 0.023566 Ang= -3.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.004405 -0.009185 -0.015663 Ang= 2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.144525516367 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025293165 -0.015519335 -0.023202789 2 1 0.007848122 -0.000361428 0.003364955 3 6 -0.008308378 0.025019508 0.005083602 4 1 0.002482972 0.001753714 0.005984630 5 6 -0.012962887 -0.025680390 -0.001000262 6 1 0.001902865 -0.002265212 0.005420929 7 6 0.022584263 0.001294361 0.007819758 8 1 0.009281899 -0.002334555 0.003968213 9 6 0.001763645 -0.006182348 0.002952114 10 1 0.000785316 -0.000544749 -0.000231582 11 1 0.001546658 0.000638266 -0.001669898 12 6 0.007588473 0.005396103 0.002266259 13 1 0.000488373 0.001006838 -0.001468958 14 1 0.000705960 -0.001818131 -0.000709559 15 6 -0.009366778 0.008551186 -0.008824527 16 1 -0.011063317 0.008898400 -0.003328147 17 6 0.029540772 0.008618812 0.023193453 18 1 -0.012075369 -0.008665055 -0.005257637 19 6 -0.002262775 0.001498103 -0.006033523 20 6 -0.003464796 0.000216121 -0.008418786 21 8 0.000381139 -0.001375646 0.000620738 22 8 0.000921246 0.001198062 0.001545227 23 8 -0.003024241 0.000657376 -0.002074210 ------------------------------------------------------------------- Cartesian Forces: Max 0.029540772 RMS 0.009550347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028303427 RMS 0.004247878 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.19279 0.00488 0.01043 0.01146 0.01234 Eigenvalues --- 0.01477 0.01807 0.01999 0.02146 0.02639 Eigenvalues --- 0.02689 0.03055 0.03281 0.03644 0.03777 Eigenvalues --- 0.03876 0.04022 0.04843 0.04919 0.05097 Eigenvalues --- 0.05151 0.05295 0.06670 0.07237 0.07714 Eigenvalues --- 0.07946 0.08572 0.09343 0.09838 0.10911 Eigenvalues --- 0.11079 0.11249 0.12313 0.14179 0.15518 Eigenvalues --- 0.16514 0.18963 0.20260 0.23278 0.28881 Eigenvalues --- 0.31436 0.31468 0.32553 0.32818 0.33975 Eigenvalues --- 0.35508 0.35564 0.35778 0.36441 0.36494 Eigenvalues --- 0.37424 0.38448 0.39900 0.40761 0.42333 Eigenvalues --- 0.44257 0.49015 0.55054 0.60561 0.61582 Eigenvalues --- 1.17705 1.18445 4.77967 RFO step: Lambda=-1.96682314D-01 EMin=-1.92787422D-01 I= 1 Eig= -1.93D-01 Dot1= -1.64D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.64D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.86D-03. Quartic linear search produced a step of 0.00052. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06711521 RMS(Int)= 0.00249223 Iteration 2 RMS(Cart)= 0.00263577 RMS(Int)= 0.00108523 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00108522 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10727 -0.00089 0.00000 0.02270 0.02270 2.12997 R2 2.85326 -0.01224 0.00001 -0.07281 -0.07281 2.78044 R3 2.87477 0.00007 0.00000 0.00851 0.00877 2.88353 R4 3.05952 -0.01219 0.00007 0.20403 0.20398 3.26350 R5 2.06973 -0.00054 0.00000 -0.00713 -0.00713 2.06260 R6 2.51260 0.01694 0.00001 0.19409 0.19351 2.70611 R7 2.06792 -0.00027 0.00000 -0.00235 -0.00235 2.06557 R8 2.87623 -0.01692 0.00002 -0.08926 -0.08970 2.78653 R9 2.11213 0.00158 0.00001 -0.00225 -0.00224 2.10989 R10 2.89365 -0.00206 0.00001 -0.00762 -0.00764 2.88600 R11 2.86307 0.02830 -0.00012 0.21431 0.21450 3.07757 R12 2.12511 -0.00059 0.00000 -0.00398 -0.00398 2.12112 R13 2.11479 -0.00004 0.00000 -0.00099 -0.00099 2.11380 R14 2.86892 0.00317 0.00000 0.03465 0.03496 2.90388 R15 2.12391 -0.00065 0.00000 0.00059 0.00059 2.12450 R16 2.11944 -0.00053 0.00000 -0.00752 -0.00752 2.11192 R17 2.12380 -0.00223 0.00001 -0.02367 -0.02366 2.10014 R18 2.92448 -0.00354 0.00001 -0.05562 -0.05504 2.86944 R19 2.86274 -0.00032 0.00001 -0.01574 -0.01575 2.84699 R20 2.10726 -0.00147 0.00000 0.01153 0.01153 2.11879 R21 2.84446 -0.00002 -0.00001 0.00918 0.00933 2.85379 R22 2.30448 0.00112 0.00000 0.00206 0.00206 2.30654 R23 2.63882 0.00106 0.00000 0.01307 0.01278 2.65160 R24 2.30549 0.00093 0.00000 0.00245 0.00245 2.30794 R25 2.64431 0.00048 0.00000 0.00133 0.00117 2.64548 A1 2.03134 -0.00205 -0.00001 -0.05356 -0.06064 1.97070 A2 1.97881 -0.00016 0.00000 -0.04382 -0.04865 1.93017 A3 1.82933 -0.00030 0.00001 0.08844 0.09054 1.91987 A4 1.95192 -0.00538 -0.00001 -0.03655 -0.03903 1.91289 A5 1.78947 0.00507 0.00000 0.05624 0.05705 1.84651 A6 1.85869 0.00475 0.00000 0.02101 0.02120 1.87989 A7 2.09259 -0.00253 0.00000 0.00178 0.00182 2.09441 A8 1.99938 0.00082 -0.00001 -0.02697 -0.02713 1.97225 A9 2.18045 0.00195 0.00001 0.02367 0.02370 2.20415 A10 2.18135 0.00308 0.00001 0.01766 0.01785 2.19920 A11 1.99581 -0.00239 -0.00001 -0.00102 -0.00167 1.99414 A12 2.09081 -0.00020 0.00000 -0.01262 -0.01243 2.07838 A13 2.01196 -0.00344 -0.00002 0.00687 0.00671 2.01867 A14 1.90549 0.00041 -0.00004 -0.01177 -0.01207 1.89342 A15 1.83858 -0.00047 0.00005 0.01592 0.01606 1.85464 A16 1.95360 -0.00202 -0.00002 0.03306 0.03312 1.98672 A17 1.84487 0.00713 0.00002 -0.04296 -0.04268 1.80219 A18 1.90228 -0.00123 0.00004 -0.00383 -0.00383 1.89845 A19 1.90522 0.00179 -0.00001 -0.01244 -0.01254 1.89268 A20 1.92198 -0.00144 0.00000 -0.00040 -0.00011 1.92187 A21 1.92989 -0.00203 0.00000 0.01381 0.01331 1.94320 A22 1.85648 0.00016 0.00000 0.00292 0.00290 1.85938 A23 1.91074 -0.00003 0.00000 0.01465 0.01485 1.92559 A24 1.93788 0.00167 0.00000 -0.01894 -0.01875 1.91913 A25 1.92549 0.00139 -0.00001 -0.00649 -0.00669 1.91880 A26 1.92523 -0.00268 0.00000 -0.00409 -0.00397 1.92126 A27 1.90580 0.00116 0.00000 0.00065 0.00062 1.90642 A28 1.91258 0.00159 0.00000 -0.00248 -0.00276 1.90982 A29 1.94128 -0.00233 0.00000 0.01000 0.01035 1.95163 A30 1.85227 0.00078 0.00000 0.00273 0.00271 1.85498 A31 1.80943 0.00618 0.00006 -0.02556 -0.02547 1.78396 A32 1.92232 -0.00331 0.00000 0.01041 0.01043 1.93275 A33 1.91374 0.00332 0.00003 -0.02489 -0.02475 1.88899 A34 2.03210 -0.00306 -0.00004 0.00779 0.00768 2.03978 A35 1.97357 -0.00376 -0.00003 0.01902 0.01838 1.99195 A36 1.81332 0.00078 -0.00001 0.01113 0.01103 1.82435 A37 1.89367 0.00311 -0.00001 -0.02066 -0.02037 1.87331 A38 1.76453 0.00410 0.00002 0.11382 0.11583 1.88036 A39 1.89579 0.00157 0.00001 0.04492 0.04479 1.94057 A40 2.07293 -0.00434 -0.00001 -0.06276 -0.06499 2.00794 A41 1.81956 0.00010 0.00001 0.00854 0.00760 1.82716 A42 2.01064 -0.00352 -0.00001 -0.07073 -0.07635 1.93429 A43 2.32626 -0.00084 0.00000 -0.00212 -0.00212 2.32413 A44 1.93550 0.00013 0.00000 -0.00024 -0.00037 1.93513 A45 2.02141 0.00070 0.00000 0.00227 0.00227 2.02368 A46 2.32819 -0.00086 0.00000 -0.00726 -0.00740 2.32080 A47 1.93911 0.00058 0.00000 -0.00829 -0.00804 1.93107 A48 2.01553 0.00025 0.00000 0.01551 0.01540 2.03093 A49 1.91015 -0.00164 0.00000 -0.01078 -0.01096 1.89919 D1 -0.06288 -0.00165 0.00002 -0.09584 -0.09354 -0.15642 D2 -3.05493 -0.00354 0.00000 -0.08739 -0.08505 -3.13998 D3 -2.37597 0.00624 0.00003 0.06135 0.05942 -2.31654 D4 0.91516 0.00436 0.00002 0.06980 0.06792 0.98308 D5 1.92229 0.00029 0.00004 0.02227 0.02204 1.94433 D6 -1.06977 -0.00160 0.00002 0.03072 0.03053 -1.03924 D7 3.06803 0.00474 0.00000 0.07710 0.07574 -3.13941 D8 0.95254 0.00360 0.00000 0.08716 0.08609 1.03862 D9 -1.07657 0.00351 0.00000 0.08581 0.08471 -0.99186 D10 -0.87618 -0.00373 -0.00002 -0.08004 -0.07952 -0.95570 D11 -2.99167 -0.00487 -0.00002 -0.06999 -0.06918 -3.06085 D12 1.26240 -0.00497 -0.00002 -0.07134 -0.07055 1.19185 D13 1.06545 0.00228 -0.00002 -0.01971 -0.02013 1.04532 D14 -1.05004 0.00114 -0.00002 -0.00966 -0.00979 -1.05983 D15 -3.07915 0.00104 -0.00002 -0.01101 -0.01116 -3.09031 D16 3.13660 -0.00077 0.00000 -0.01289 -0.01213 3.12448 D17 0.94358 0.00050 0.00001 0.00692 0.00912 0.95271 D18 -1.17874 0.00171 0.00000 0.00930 0.00874 -1.17000 D19 1.00757 -0.00063 0.00000 -0.01607 -0.01669 0.99088 D20 -1.18545 0.00064 0.00001 0.00375 0.00456 -1.18089 D21 2.97541 0.00185 0.00000 0.00613 0.00417 2.97958 D22 -1.04483 0.00118 0.00001 -0.00901 -0.00894 -1.05377 D23 3.04534 0.00245 0.00001 0.01081 0.01231 3.05765 D24 0.92301 0.00366 0.00001 0.01318 0.01192 0.93494 D25 2.99808 -0.00011 0.00003 -0.01499 -0.01515 2.98293 D26 0.04441 -0.00307 0.00002 -0.03799 -0.03833 0.00608 D27 0.01468 -0.00165 0.00001 -0.00357 -0.00344 0.01124 D28 -2.93899 -0.00461 0.00001 -0.02657 -0.02663 -2.96561 D29 3.07988 0.00313 0.00004 -0.02773 -0.02790 3.05197 D30 -0.98706 -0.00199 -0.00005 0.01262 0.01238 -0.97468 D31 1.05355 -0.00348 0.00000 0.01089 0.01044 1.06400 D32 0.11560 -0.00006 0.00004 -0.05290 -0.05282 0.06278 D33 2.33184 -0.00518 -0.00005 -0.01256 -0.01254 2.31931 D34 -1.91073 -0.00667 0.00000 -0.01429 -0.01447 -1.92520 D35 3.05142 0.00258 0.00005 0.01124 0.01114 3.06256 D36 -1.19974 0.00300 0.00005 0.00731 0.00732 -1.19241 D37 0.94838 0.00274 0.00005 -0.00755 -0.00748 0.94090 D38 -0.98277 -0.00320 -0.00004 0.03645 0.03635 -0.94641 D39 1.04926 -0.00279 -0.00004 0.03252 0.03254 1.08180 D40 -3.08581 -0.00305 -0.00004 0.01766 0.01773 -3.06807 D41 1.05162 0.00359 -0.00001 0.00073 0.00062 1.05224 D42 3.08364 0.00401 -0.00001 -0.00320 -0.00319 3.08046 D43 -1.05142 0.00375 -0.00001 -0.01805 -0.01799 -1.06941 D44 1.19067 -0.00150 0.00000 -0.01490 -0.01529 1.17538 D45 -0.99536 0.00019 0.00001 -0.01418 -0.01442 -1.00979 D46 -2.98047 -0.00078 0.00000 -0.01939 -0.01940 -2.99988 D47 -0.94710 -0.00088 0.00000 -0.00926 -0.00950 -0.95660 D48 -3.13313 0.00080 0.00000 -0.00854 -0.00863 3.14142 D49 1.16494 -0.00016 0.00000 -0.01374 -0.01361 1.15133 D50 -3.04972 -0.00187 -0.00001 -0.02206 -0.02278 -3.07250 D51 1.04743 -0.00019 0.00000 -0.02134 -0.02191 1.02552 D52 -0.93768 -0.00115 0.00000 -0.02655 -0.02688 -0.96456 D53 -0.04502 0.00254 -0.00002 0.04496 0.04488 -0.00014 D54 2.07799 0.00114 -0.00003 0.03404 0.03391 2.11190 D55 -2.16263 0.00168 -0.00002 0.04185 0.04175 -2.12089 D56 -2.14476 0.00161 -0.00002 0.04229 0.04223 -2.10253 D57 -0.02176 0.00021 -0.00002 0.03138 0.03126 0.00950 D58 2.02080 0.00075 -0.00001 0.03918 0.03910 2.05990 D59 2.09385 0.00044 -0.00002 0.04098 0.04092 2.13476 D60 -2.06633 -0.00096 -0.00002 0.03006 0.02994 -2.03639 D61 -0.02377 -0.00042 -0.00002 0.03787 0.03778 0.01401 D62 -0.00537 -0.00059 0.00000 0.02152 0.02109 0.01572 D63 1.99372 0.00440 0.00001 0.11479 0.11420 2.10792 D64 -2.02331 -0.00382 -0.00001 -0.02492 -0.02469 -2.04800 D65 -2.05807 -0.00410 -0.00007 0.04178 0.04133 -2.01674 D66 -0.05898 0.00089 -0.00005 0.13505 0.13444 0.07546 D67 2.20719 -0.00732 -0.00007 -0.00466 -0.00446 2.20273 D68 2.04307 0.00215 0.00002 0.00346 0.00316 2.04622 D69 -2.24102 0.00714 0.00003 0.09672 0.09626 -2.14476 D70 0.02514 -0.00107 0.00002 -0.04298 -0.04263 -0.01749 D71 -1.18044 -0.00238 -0.00001 0.01944 0.01945 -1.16098 D72 1.96699 -0.00141 -0.00001 0.03892 0.03859 2.00558 D73 0.82926 0.00516 0.00006 -0.01681 -0.01707 0.81219 D74 -2.30649 0.00613 0.00007 0.00267 0.00206 -2.30444 D75 3.04835 -0.00051 -0.00002 0.01305 0.01322 3.06157 D76 -0.08740 0.00045 -0.00002 0.03254 0.03235 -0.05505 D77 1.19925 -0.00167 0.00000 0.04345 0.04230 1.24155 D78 -1.97286 -0.00288 -0.00001 0.04205 0.04094 -1.93193 D79 -3.06748 0.00264 -0.00001 0.04392 0.04326 -3.02422 D80 0.04359 0.00143 -0.00001 0.04252 0.04189 0.08548 D81 -0.76469 -0.00580 -0.00002 -0.08712 -0.08471 -0.84940 D82 2.34639 -0.00701 -0.00003 -0.08852 -0.08608 2.26031 D83 0.11895 0.00027 0.00002 -0.00796 -0.00782 0.11113 D84 -3.01792 0.00106 0.00002 0.00782 0.00771 -3.01021 D85 -0.10150 -0.00108 0.00000 -0.02214 -0.02136 -0.12286 D86 3.01553 -0.00207 -0.00001 -0.02362 -0.02283 2.99269 Item Value Threshold Converged? Maximum Force 0.028303 0.000450 NO RMS Force 0.004248 0.000300 NO Maximum Displacement 0.360771 0.001800 NO RMS Displacement 0.068298 0.001200 NO Predicted change in Energy=-5.087896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170461 1.298571 -0.014280 2 1 0 1.215733 2.424707 -0.000404 3 6 0 2.340360 0.686191 -0.663274 4 1 0 3.059179 1.311977 -1.195267 5 6 0 2.283791 -0.744558 -0.683827 6 1 0 2.961284 -1.406635 -1.229191 7 6 0 1.072191 -1.311865 -0.063710 8 1 0 0.960526 -2.419744 -0.145692 9 6 0 0.968132 -0.785335 1.366080 10 1 0 0.003714 -1.150203 1.809543 11 1 0 1.789143 -1.212766 1.994134 12 6 0 1.025202 0.749850 1.402115 13 1 0 0.086565 1.147871 1.875872 14 1 0 1.873520 1.119403 2.028826 15 6 0 -0.188834 -0.744699 -0.924176 16 1 0 -0.047954 -1.245943 -1.906008 17 6 0 -0.200323 0.773699 -0.924160 18 1 0 -0.139697 1.248853 -1.937905 19 6 0 -1.458247 -1.132236 -0.211335 20 6 0 -1.489891 1.146869 -0.232531 21 8 0 -1.995861 -2.204854 0.012829 22 8 0 -2.058610 2.212151 -0.049969 23 8 0 -2.140323 0.004435 0.248695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127132 0.000000 3 C 1.471348 2.174079 0.000000 4 H 2.227591 2.462551 1.091479 0.000000 5 C 2.421192 3.413511 1.432014 2.256575 0.000000 6 H 3.464274 4.385892 2.255156 2.720586 1.093053 7 C 2.612753 3.739864 2.441302 3.480386 1.474570 8 H 3.726554 4.853344 3.437828 4.408139 2.201560 9 C 2.507787 3.497564 2.857739 3.915570 2.436132 10 H 3.268658 4.186274 3.866146 4.942376 3.402969 11 H 3.274646 4.187863 3.312354 4.261408 2.763217 12 C 1.525900 2.192831 2.449392 3.346557 2.858051 13 H 2.184083 2.534905 3.426369 4.277296 3.867964 14 H 2.168105 2.500856 2.766409 3.440589 3.316799 15 C 2.617355 3.587659 2.917591 3.853958 2.484280 16 H 3.396722 4.324570 3.313845 4.086855 2.679954 17 C 1.726969 2.363127 2.555540 3.314754 2.921247 18 H 2.327943 2.640783 2.844636 3.284555 3.379304 19 C 3.585772 4.454942 4.235603 5.229668 3.791621 20 C 2.673597 3.001192 3.881827 4.652758 4.245214 21 O 4.722321 5.634479 5.255289 6.275430 4.575283 22 O 3.356010 3.281609 4.696342 5.321069 5.291536 23 O 3.564441 4.145224 4.623094 5.552433 4.582944 6 7 8 9 10 6 H 0.000000 7 C 2.221711 0.000000 8 H 2.490661 1.116506 0.000000 9 C 3.330780 1.527207 2.226388 0.000000 10 H 4.248162 2.162604 2.519954 1.122449 0.000000 11 H 3.435305 2.181413 2.592731 1.118574 1.796036 12 C 3.914410 2.530122 3.527919 1.536668 2.195367 13 H 4.942765 3.283861 4.192660 2.185025 2.300523 14 H 4.263657 3.306343 4.252957 2.210653 2.948792 15 C 3.233332 1.628577 2.175510 2.566222 2.770331 16 H 3.088595 2.157112 2.343833 3.457044 3.717144 17 C 3.852617 2.590220 3.485923 3.006837 3.349054 18 H 4.143667 3.396845 4.228607 4.035037 4.451899 19 C 4.543520 2.541097 2.740884 2.914772 2.494314 20 C 5.227492 3.555016 4.328142 3.511531 3.417231 21 O 5.172335 3.196284 2.968422 3.554093 2.887693 22 O 6.299644 4.713894 5.529809 4.489018 4.360779 23 O 5.495604 3.485755 3.955685 3.396289 2.892461 11 12 13 14 15 11 H 0.000000 12 C 2.187683 0.000000 13 H 2.912965 1.124236 0.000000 14 H 2.333953 1.117578 1.793715 0.000000 15 C 3.556405 3.019799 3.390861 4.055663 0.000000 16 H 4.311280 4.009804 4.477841 4.976931 1.111345 17 C 4.052216 2.629455 2.839452 3.624978 1.518441 18 H 5.024034 3.572356 3.821818 4.450254 2.237031 19 C 3.926336 3.508986 3.455685 4.603137 1.506564 20 C 4.612806 3.025786 2.632599 4.053026 2.397739 21 O 4.385893 4.448281 4.364423 5.485165 2.505070 22 O 5.541987 3.709012 3.073001 4.580080 3.606003 23 O 4.468651 3.450589 2.985663 4.530227 2.396902 16 17 18 19 20 16 H 0.000000 17 C 2.250821 0.000000 18 H 2.496686 1.121217 0.000000 19 C 2.207662 2.392296 3.223228 0.000000 20 C 3.256571 1.510163 2.177550 2.279423 0.000000 21 O 2.897548 3.601900 4.379360 1.220569 3.398567 22 O 4.409765 2.507306 2.859103 3.401676 1.221309 23 O 3.253337 2.393942 3.214390 1.403166 1.399928 21 22 23 21 O 0.000000 22 O 4.417897 0.000000 23 O 2.226535 2.229325 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.202147 -1.320003 0.020104 2 1 0 -1.232067 -2.446569 0.039537 3 6 0 -2.379767 -0.726862 -0.632781 4 1 0 -3.089557 -1.365024 -1.162190 5 6 0 -2.342701 0.704406 -0.660394 6 1 0 -3.028722 1.354469 -1.209536 7 6 0 -1.139449 1.291254 -0.042211 8 1 0 -1.042838 2.400133 -0.129609 9 6 0 -1.029367 0.773281 1.390252 10 1 0 -0.070371 1.153465 1.832607 11 1 0 -1.856635 1.192578 2.015572 12 6 0 -1.065522 -0.762342 1.433864 13 1 0 -0.121925 -1.145169 1.910282 14 1 0 -1.909224 -1.140324 2.061779 15 6 0 0.129885 0.737089 -0.898923 16 1 0 -0.017030 1.231495 -1.883335 17 6 0 0.162081 -0.780992 -0.891361 18 1 0 0.108755 -1.261945 -1.902780 19 6 0 1.393321 1.145434 -0.187081 20 6 0 1.456063 -1.133104 -0.196941 21 8 0 1.916076 2.226384 0.032150 22 8 0 2.039111 -2.189611 -0.008675 23 8 0 2.090467 0.020467 0.279087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2722166 0.8864395 0.6669537 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6915337169 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.005167 0.018472 -0.011960 Ang= 2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.126090124119 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9973 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 -0.044710659 -0.004073259 -0.016533645 2 1 -0.006310253 -0.009112774 -0.004068322 3 6 -0.011335776 -0.099530410 -0.013988048 4 1 0.004273051 -0.004527122 0.003921110 5 6 0.006183353 0.092808117 -0.013398418 6 1 0.004462026 0.004624308 0.004034211 7 6 -0.031083291 0.018285474 -0.010248323 8 1 0.006332285 -0.000884882 0.005250666 9 6 -0.003482756 0.003913693 0.002656961 10 1 -0.000303103 0.001670962 0.000653919 11 1 0.001617645 -0.000152289 -0.001600435 12 6 -0.009675777 -0.008743098 -0.006702189 13 1 0.000625352 -0.000470500 -0.002305968 14 1 0.002179847 -0.002458113 -0.000472967 15 6 0.035766824 -0.013829338 0.028268087 16 1 -0.008343712 0.004338960 -0.005838541 17 6 0.047169162 0.021912503 0.027951542 18 1 0.002261297 -0.003069035 0.006993487 19 6 -0.004618884 -0.000303320 -0.003381391 20 6 0.007084445 0.003212710 0.000089333 21 8 0.001025608 0.001643926 0.001448562 22 8 0.001451754 -0.003734476 0.001420268 23 8 -0.000568439 -0.001522035 -0.004149900 ------------------------------------------------------------------- Cartesian Forces: Max 0.099530410 RMS 0.020652313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088579313 RMS 0.009994784 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 ITU= 0 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78742. Iteration 1 RMS(Cart)= 0.05358257 RMS(Int)= 0.00119178 Iteration 2 RMS(Cart)= 0.00121482 RMS(Int)= 0.00018132 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00018131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12997 -0.00941 -0.01787 0.00000 -0.01787 2.11210 R2 2.78044 0.01062 0.05733 0.00000 0.05734 2.83779 R3 2.88353 -0.00727 -0.00690 0.00000 -0.00695 2.87658 R4 3.26350 -0.06825 -0.16062 0.00000 -0.16060 3.10290 R5 2.06260 -0.00169 0.00561 0.00000 0.00561 2.06821 R6 2.70611 -0.08858 -0.15238 0.00000 -0.15228 2.55384 R7 2.06557 -0.00205 0.00185 0.00000 0.00185 2.06742 R8 2.78653 0.01070 0.07063 0.00000 0.07071 2.85724 R9 2.10989 -0.00014 0.00176 0.00000 0.00176 2.11165 R10 2.88600 -0.00587 0.00602 0.00000 0.00603 2.89203 R11 3.07757 -0.03525 -0.16890 0.00000 -0.16896 2.90861 R12 2.12112 -0.00002 0.00314 0.00000 0.00314 2.12426 R13 2.11380 0.00035 0.00078 0.00000 0.00078 2.11458 R14 2.90388 -0.01820 -0.02753 0.00000 -0.02757 2.87631 R15 2.12450 -0.00166 -0.00047 0.00000 -0.00047 2.12403 R16 2.11192 0.00058 0.00592 0.00000 0.00592 2.11784 R17 2.10014 0.00214 0.01863 0.00000 0.01863 2.11877 R18 2.86944 -0.00552 0.04334 0.00000 0.04323 2.91267 R19 2.84699 -0.00049 0.01240 0.00000 0.01241 2.85940 R20 2.11879 -0.00750 -0.00908 0.00000 -0.00908 2.10971 R21 2.85379 -0.00611 -0.00735 0.00000 -0.00738 2.84642 R22 2.30654 -0.00163 -0.00163 0.00000 -0.00163 2.30492 R23 2.65160 -0.00160 -0.01006 0.00000 -0.01001 2.64159 R24 2.30794 -0.00372 -0.00193 0.00000 -0.00193 2.30601 R25 2.64548 0.00123 -0.00092 0.00000 -0.00089 2.64459 A1 1.97070 0.00527 0.04775 0.00000 0.04894 2.01964 A2 1.93017 -0.00093 0.03831 0.00000 0.03913 1.96930 A3 1.91987 -0.00469 -0.07129 0.00000 -0.07167 1.84820 A4 1.91289 0.00018 0.03074 0.00000 0.03117 1.94406 A5 1.84651 -0.00454 -0.04492 0.00000 -0.04508 1.80143 A6 1.87989 0.00460 -0.01669 0.00000 -0.01674 1.86316 A7 2.09441 0.00021 -0.00143 0.00000 -0.00144 2.09297 A8 1.97225 0.00943 0.02136 0.00000 0.02139 1.99364 A9 2.20415 -0.00905 -0.01866 0.00000 -0.01867 2.18548 A10 2.19920 -0.00672 -0.01406 0.00000 -0.01408 2.18512 A11 1.99414 0.00311 0.00132 0.00000 0.00143 1.99556 A12 2.07838 0.00411 0.00979 0.00000 0.00975 2.08814 A13 2.01867 0.00124 -0.00528 0.00000 -0.00526 2.01341 A14 1.89342 0.00474 0.00950 0.00000 0.00956 1.90298 A15 1.85464 -0.00694 -0.01264 0.00000 -0.01267 1.84197 A16 1.98672 -0.00612 -0.02608 0.00000 -0.02609 1.96062 A17 1.80219 0.00542 0.03361 0.00000 0.03357 1.83576 A18 1.89845 0.00146 0.00302 0.00000 0.00302 1.90147 A19 1.89268 0.00393 0.00988 0.00000 0.00989 1.90257 A20 1.92187 0.00094 0.00009 0.00000 0.00004 1.92191 A21 1.94320 -0.00788 -0.01048 0.00000 -0.01039 1.93281 A22 1.85938 -0.00055 -0.00228 0.00000 -0.00228 1.85711 A23 1.92559 0.00302 -0.01169 0.00000 -0.01173 1.91386 A24 1.91913 0.00095 0.01476 0.00000 0.01473 1.93386 A25 1.91880 -0.00147 0.00526 0.00000 0.00529 1.92410 A26 1.92126 -0.00054 0.00313 0.00000 0.00312 1.92437 A27 1.90642 0.00131 -0.00049 0.00000 -0.00049 1.90594 A28 1.90982 0.00391 0.00217 0.00000 0.00222 1.91204 A29 1.95163 -0.00405 -0.00815 0.00000 -0.00820 1.94343 A30 1.85498 0.00093 -0.00213 0.00000 -0.00213 1.85284 A31 1.78396 0.00554 0.02006 0.00000 0.02005 1.80401 A32 1.93275 -0.00517 -0.00822 0.00000 -0.00822 1.92453 A33 1.88899 0.00320 0.01949 0.00000 0.01947 1.90846 A34 2.03978 -0.00368 -0.00605 0.00000 -0.00604 2.03374 A35 1.99195 -0.00205 -0.01447 0.00000 -0.01437 1.97758 A36 1.82435 0.00230 -0.00868 0.00000 -0.00867 1.81568 A37 1.87331 0.00227 0.01604 0.00000 0.01600 1.88931 A38 1.88036 -0.00192 -0.09121 0.00000 -0.09156 1.78881 A39 1.94057 -0.00096 -0.03527 0.00000 -0.03527 1.90530 A40 2.00794 -0.00156 0.05117 0.00000 0.05155 2.05949 A41 1.82716 0.00067 -0.00598 0.00000 -0.00581 1.82135 A42 1.93429 0.00157 0.06012 0.00000 0.06106 1.99535 A43 2.32413 0.00245 0.00167 0.00000 0.00167 2.32581 A44 1.93513 -0.00329 0.00029 0.00000 0.00031 1.93545 A45 2.02368 0.00086 -0.00179 0.00000 -0.00179 2.02190 A46 2.32080 0.00178 0.00582 0.00000 0.00585 2.32665 A47 1.93107 -0.00037 0.00633 0.00000 0.00628 1.93735 A48 2.03093 -0.00146 -0.01213 0.00000 -0.01210 2.01883 A49 1.89919 0.00081 0.00863 0.00000 0.00866 1.90785 D1 -0.15642 0.00410 0.07366 0.00000 0.07331 -0.08311 D2 -3.13998 0.00115 0.06697 0.00000 0.06660 -3.07338 D3 -2.31654 0.00143 -0.04679 0.00000 -0.04648 -2.36303 D4 0.98308 -0.00152 -0.05348 0.00000 -0.05319 0.92989 D5 1.94433 -0.00160 -0.01735 0.00000 -0.01731 1.92701 D6 -1.03924 -0.00456 -0.02404 0.00000 -0.02402 -1.06326 D7 -3.13941 0.00168 -0.05964 0.00000 -0.05944 3.08434 D8 1.03862 -0.00189 -0.06779 0.00000 -0.06763 0.97099 D9 -0.99186 -0.00347 -0.06671 0.00000 -0.06655 -1.05841 D10 -0.95570 0.00788 0.06262 0.00000 0.06255 -0.89315 D11 -3.06085 0.00431 0.05447 0.00000 0.05436 -3.00649 D12 1.19185 0.00274 0.05555 0.00000 0.05544 1.24729 D13 1.04532 0.00509 0.01585 0.00000 0.01592 1.06124 D14 -1.05983 0.00152 0.00771 0.00000 0.00773 -1.05210 D15 -3.09031 -0.00006 0.00879 0.00000 0.00881 -3.08150 D16 3.12448 -0.00254 0.00955 0.00000 0.00942 3.13390 D17 0.95271 -0.00087 -0.00718 0.00000 -0.00756 0.94515 D18 -1.17000 -0.00096 -0.00688 0.00000 -0.00678 -1.17678 D19 0.99088 -0.00348 0.01314 0.00000 0.01326 1.00414 D20 -1.18089 -0.00181 -0.00359 0.00000 -0.00372 -1.18462 D21 2.97958 -0.00190 -0.00329 0.00000 -0.00294 2.97664 D22 -1.05377 -0.00361 0.00704 0.00000 0.00703 -1.04674 D23 3.05765 -0.00194 -0.00969 0.00000 -0.00995 3.04769 D24 0.93494 -0.00203 -0.00939 0.00000 -0.00917 0.92576 D25 2.98293 0.00332 0.01193 0.00000 0.01197 2.99490 D26 0.00608 -0.00077 0.03018 0.00000 0.03026 0.03634 D27 0.01124 -0.00103 0.00271 0.00000 0.00269 0.01393 D28 -2.96561 -0.00511 0.02097 0.00000 0.02098 -2.94463 D29 3.05197 0.00221 0.02197 0.00000 0.02201 3.07398 D30 -0.97468 -0.00100 -0.00975 0.00000 -0.00971 -0.98439 D31 1.06400 -0.00058 -0.00822 0.00000 -0.00815 1.05585 D32 0.06278 -0.00047 0.04159 0.00000 0.04158 0.10436 D33 2.31931 -0.00367 0.00987 0.00000 0.00987 2.32918 D34 -1.92520 -0.00325 0.01139 0.00000 0.01143 -1.91377 D35 3.06256 -0.00375 -0.00877 0.00000 -0.00875 3.05381 D36 -1.19241 -0.00165 -0.00577 0.00000 -0.00577 -1.19818 D37 0.94090 -0.00515 0.00589 0.00000 0.00588 0.94679 D38 -0.94641 -0.00296 -0.02862 0.00000 -0.02861 -0.97503 D39 1.08180 -0.00085 -0.02562 0.00000 -0.02563 1.05617 D40 -3.06807 -0.00435 -0.01396 0.00000 -0.01398 -3.08205 D41 1.05224 0.00115 -0.00049 0.00000 -0.00047 1.05177 D42 3.08046 0.00326 0.00251 0.00000 0.00251 3.08296 D43 -1.06941 -0.00024 0.01417 0.00000 0.01416 -1.05525 D44 1.17538 -0.00049 0.01204 0.00000 0.01210 1.18748 D45 -1.00979 0.00324 0.01136 0.00000 0.01140 -0.99839 D46 -2.99988 0.00144 0.01528 0.00000 0.01528 -2.98459 D47 -0.95660 -0.00136 0.00748 0.00000 0.00752 -0.94908 D48 3.14142 0.00237 0.00680 0.00000 0.00681 -3.13495 D49 1.15133 0.00056 0.01072 0.00000 0.01070 1.16203 D50 -3.07250 0.00211 0.01793 0.00000 0.01805 -3.05444 D51 1.02552 0.00584 0.01725 0.00000 0.01735 1.04287 D52 -0.96456 0.00403 0.02117 0.00000 0.02123 -0.94333 D53 -0.00014 0.00075 -0.03534 0.00000 -0.03534 -0.03548 D54 2.11190 0.00164 -0.02670 0.00000 -0.02669 2.08521 D55 -2.12089 0.00282 -0.03287 0.00000 -0.03286 -2.15375 D56 -2.10253 -0.00104 -0.03326 0.00000 -0.03325 -2.13579 D57 0.00950 -0.00014 -0.02461 0.00000 -0.02460 -0.01510 D58 2.05990 0.00103 -0.03079 0.00000 -0.03077 2.02913 D59 2.13476 -0.00274 -0.03222 0.00000 -0.03221 2.10255 D60 -2.03639 -0.00185 -0.02358 0.00000 -0.02356 -2.05995 D61 0.01401 -0.00067 -0.02975 0.00000 -0.02974 -0.01572 D62 0.01572 -0.00072 -0.01661 0.00000 -0.01655 -0.00083 D63 2.10792 -0.00251 -0.08993 0.00000 -0.08985 2.01807 D64 -2.04800 -0.00100 0.01944 0.00000 0.01942 -2.02858 D65 -2.01674 -0.00158 -0.03254 0.00000 -0.03248 -2.04923 D66 0.07546 -0.00338 -0.10586 0.00000 -0.10578 -0.03032 D67 2.20273 -0.00187 0.00351 0.00000 0.00348 2.20621 D68 2.04622 0.00183 -0.00248 0.00000 -0.00244 2.04378 D69 -2.14476 0.00004 -0.07580 0.00000 -0.07574 -2.22050 D70 -0.01749 0.00155 0.03357 0.00000 0.03352 0.01603 D71 -1.16098 -0.00306 -0.01532 0.00000 -0.01533 -1.17631 D72 2.00558 -0.00424 -0.03038 0.00000 -0.03034 1.97524 D73 0.81219 0.00460 0.01344 0.00000 0.01350 0.82569 D74 -2.30444 0.00343 -0.00162 0.00000 -0.00151 -2.30595 D75 3.06157 0.00022 -0.01041 0.00000 -0.01044 3.05113 D76 -0.05505 -0.00096 -0.02547 0.00000 -0.02545 -0.08051 D77 1.24155 -0.00249 -0.03331 0.00000 -0.03313 1.20842 D78 -1.93193 -0.00436 -0.03223 0.00000 -0.03207 -1.96400 D79 -3.02422 0.00009 -0.03407 0.00000 -0.03396 -3.05818 D80 0.08548 -0.00178 -0.03299 0.00000 -0.03290 0.05258 D81 -0.84940 -0.00048 0.06670 0.00000 0.06632 -0.78308 D82 2.26031 -0.00234 0.06778 0.00000 0.06738 2.32769 D83 0.11113 -0.00023 0.00616 0.00000 0.00614 0.11727 D84 -3.01021 -0.00122 -0.00607 0.00000 -0.00605 -3.01627 D85 -0.12286 0.00109 0.01682 0.00000 0.01670 -0.10616 D86 2.99269 -0.00037 0.01798 0.00000 0.01785 3.01054 Item Value Threshold Converged? Maximum Force 0.088579 0.000450 NO RMS Force 0.009995 0.000300 NO Maximum Displacement 0.285369 0.001800 NO RMS Displacement 0.053834 0.001200 NO Predicted change in Energy=-5.773687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145124 1.288977 -0.020510 2 1 0 1.112953 2.405520 -0.059122 3 6 0 2.314426 0.646548 -0.709782 4 1 0 3.022424 1.262936 -1.272478 5 6 0 2.280285 -0.704435 -0.716747 6 1 0 2.964132 -1.349647 -1.276178 7 6 0 1.048310 -1.299927 -0.073530 8 1 0 0.969698 -2.413181 -0.129715 9 6 0 0.933947 -0.780494 1.361471 10 1 0 -0.029287 -1.149095 1.808613 11 1 0 1.756795 -1.203718 1.990703 12 6 0 0.961378 0.741108 1.387766 13 1 0 0.004481 1.126926 1.833687 14 1 0 1.786875 1.123056 2.042493 15 6 0 -0.141792 -0.769944 -0.893173 16 1 0 -0.018401 -1.275914 -1.886081 17 6 0 -0.140429 0.771354 -0.901153 18 1 0 0.011314 1.290296 -1.877908 19 6 0 -1.433461 -1.132028 -0.193141 20 6 0 -1.412450 1.149629 -0.188632 21 8 0 -1.997242 -2.191308 0.025417 22 8 0 -1.963456 2.216066 0.030942 23 8 0 -2.085563 0.013011 0.273425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117674 0.000000 3 C 1.501692 2.227303 0.000000 4 H 2.256625 2.534524 1.094450 0.000000 5 C 2.397296 3.386289 1.351432 2.174891 0.000000 6 H 3.442068 4.359974 2.174332 2.613236 1.094034 7 C 2.591256 3.706039 2.407619 3.450053 1.511986 8 H 3.707920 4.821347 3.392154 4.362731 2.232052 9 C 2.497435 3.492967 2.869192 3.933831 2.477378 10 H 3.266363 4.174738 3.880675 4.962253 3.450984 11 H 3.260774 4.200348 3.320701 4.281886 2.802430 12 C 1.522223 2.210594 2.497876 3.405452 2.873688 13 H 2.182973 2.538944 3.469271 4.332982 3.877870 14 H 2.166877 2.552582 2.842602 3.540505 3.346129 15 C 2.580087 3.514768 2.841318 3.780044 2.429377 16 H 3.378285 4.262710 3.243706 4.008601 2.641570 17 C 1.641984 2.224967 2.465464 3.222293 2.841094 18 H 2.176110 2.401107 2.661439 3.071494 3.236584 19 C 3.541210 4.360784 4.180540 5.172594 3.774773 20 C 2.566879 2.823418 3.796616 4.566800 4.165663 21 O 4.689238 5.550792 5.213868 6.230038 4.588991 22 O 3.244289 3.083552 4.616528 5.240835 5.205545 23 O 3.485947 4.008141 4.552799 5.481210 4.533851 6 7 8 9 10 6 H 0.000000 7 C 2.262567 0.000000 8 H 2.534413 1.117439 0.000000 9 C 3.376801 1.530398 2.211466 0.000000 10 H 4.303106 2.174035 2.520516 1.124109 0.000000 11 H 3.485896 2.184552 2.564858 1.118986 1.796171 12 C 3.934321 2.511726 3.500337 1.522077 2.175178 13 H 4.956229 3.258323 4.161604 2.173740 2.276410 14 H 4.302764 3.300587 4.229803 2.194260 2.918186 15 C 3.182690 1.539168 2.125677 2.498149 2.730579 16 H 3.045148 2.103281 2.313987 3.420381 3.696886 17 C 3.778570 2.527502 3.459590 2.946521 3.323148 18 H 4.006310 3.322709 4.205998 3.953860 4.420715 19 C 4.534221 2.490319 2.724068 2.853948 2.445203 20 C 5.155930 3.474034 4.286224 3.410832 3.344587 21 O 5.197863 3.174860 2.979266 3.516718 2.852866 22 O 6.221254 4.630751 5.482620 4.375457 4.269125 23 O 5.455047 3.415458 3.922187 3.306197 2.817014 11 12 13 14 15 11 H 0.000000 12 C 2.185994 0.000000 13 H 2.920130 1.123990 0.000000 14 H 2.327544 1.120712 1.794587 0.000000 15 C 3.479876 2.950075 3.324948 3.990155 0.000000 16 H 4.264504 3.968176 4.428413 4.944469 1.121203 17 C 3.982864 2.540481 2.761663 3.535993 1.541320 18 H 4.922699 3.445121 3.715195 4.306987 2.288609 19 C 3.866788 3.426830 3.358361 4.522613 1.513129 20 C 4.509086 2.878711 2.469410 3.900552 2.407428 21 O 4.350917 4.382749 4.276378 5.419699 2.511330 22 O 5.419949 3.545578 2.882515 4.393858 3.617831 23 O 4.381003 3.325016 2.836108 4.399725 2.398379 16 17 18 19 20 16 H 0.000000 17 C 2.275144 0.000000 18 H 2.566395 1.116412 0.000000 19 C 2.211141 2.407505 3.285342 0.000000 20 C 3.272302 1.506259 2.213717 2.281759 0.000000 21 O 2.899583 3.617133 4.447304 1.219709 3.398479 22 O 4.433073 2.505877 2.898357 3.397181 1.220290 23 O 3.255450 2.395468 3.264443 1.397869 1.399457 21 22 23 21 O 0.000000 22 O 4.407506 0.000000 23 O 2.219985 2.219720 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.180998 -1.293860 0.030788 2 1 0 -1.150043 -2.410049 -0.017779 3 6 0 -2.373948 -0.646496 -0.611760 4 1 0 -3.101235 -1.258713 -1.154037 5 6 0 -2.340272 0.704514 -0.609219 6 1 0 -3.043495 1.353842 -1.139087 7 6 0 -1.086494 1.295423 -0.005095 8 1 0 -1.010073 2.409120 -0.055192 9 6 0 -0.921579 0.764700 1.420828 10 1 0 0.056753 1.130162 1.836673 11 1 0 -1.721815 1.182581 2.081984 12 6 0 -0.947843 -0.757074 1.436015 13 1 0 0.024223 -1.146001 1.844886 14 1 0 -1.749710 -1.144543 2.116364 15 6 0 0.074077 0.772450 -0.870319 16 1 0 -0.084284 1.286209 -1.854225 17 6 0 0.072662 -0.768737 -0.890458 18 1 0 -0.113315 -1.279998 -1.865344 19 6 0 1.389550 1.129534 -0.213368 20 6 0 1.369046 -1.152097 -0.226201 21 8 0 1.960523 2.187291 -0.006417 22 8 0 1.927602 -2.220002 -0.034626 23 8 0 2.057850 -0.018883 0.220854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841252 0.9185680 0.6865468 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.2169251614 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001220 0.004045 -0.002682 Ang= 0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.003946 -0.014429 0.009280 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.146233010384 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9969 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 -0.031349084 -0.013801343 -0.023464805 2 1 0.004865120 -0.002815954 0.001698298 3 6 -0.009674936 -0.006392307 0.001454179 4 1 0.002798585 0.000304218 0.005620007 5 6 -0.009800540 0.004460011 -0.003498679 6 1 0.002368450 -0.000681021 0.005189796 7 6 0.008750989 0.006540010 0.001663873 8 1 0.008671929 -0.001975332 0.004230139 9 6 0.000580951 -0.003979536 0.002575002 10 1 0.000546846 -0.000068346 -0.000072915 11 1 0.001561239 0.000471436 -0.001656475 12 6 0.003919612 0.002334406 -0.000148096 13 1 0.000438956 0.000684777 -0.001815775 14 1 0.001015801 -0.001950147 -0.000667598 15 6 0.003242095 0.002850394 0.001216631 16 1 -0.010528638 0.007979302 -0.003799259 17 6 0.035739457 0.012168497 0.025677527 18 1 -0.008998943 -0.007696253 -0.002013484 19 6 -0.002643612 0.001191601 -0.005460109 20 6 -0.000661113 0.000810099 -0.006524007 21 8 0.000545634 -0.000705277 0.000799227 22 8 0.001061797 0.000085176 0.001514172 23 8 -0.002450595 0.000185591 -0.002517648 ------------------------------------------------------------------- Cartesian Forces: Max 0.035739457 RMS 0.008436021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028071845 RMS 0.003656040 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 7 ITU= 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.01043 0.01126 0.01234 0.01477 Eigenvalues --- 0.01806 0.01999 0.02141 0.02639 0.02675 Eigenvalues --- 0.03095 0.03284 0.03651 0.03777 0.03876 Eigenvalues --- 0.04022 0.04157 0.04837 0.04943 0.05153 Eigenvalues --- 0.05181 0.05465 0.06931 0.07714 0.07944 Eigenvalues --- 0.08542 0.09104 0.09675 0.10300 0.10926 Eigenvalues --- 0.11126 0.12283 0.14117 0.15351 0.16507 Eigenvalues --- 0.18936 0.19354 0.20883 0.27205 0.31432 Eigenvalues --- 0.31459 0.31613 0.32629 0.33397 0.34141 Eigenvalues --- 0.35509 0.35583 0.36175 0.36441 0.36500 Eigenvalues --- 0.37429 0.38476 0.39900 0.41674 0.43438 Eigenvalues --- 0.44684 0.52121 0.55091 0.61028 0.75015 Eigenvalues --- 1.17705 1.18487 4.78952 RFO step: Lambda=-1.78543081D-02 EMin= 4.82255655D-03 Quartic linear search produced a step of -0.00195. Iteration 1 RMS(Cart)= 0.04758900 RMS(Int)= 0.00223241 Iteration 2 RMS(Cart)= 0.00207396 RMS(Int)= 0.00110408 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00110407 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11210 -0.00301 -0.00001 0.00384 0.00383 2.11592 R2 2.83779 -0.00797 0.00003 0.03856 0.03870 2.87649 R3 2.87658 -0.00224 0.00000 0.02113 0.02161 2.89819 R4 3.10290 -0.02807 -0.00008 -0.17272 -0.17317 2.92974 R5 2.06821 -0.00091 0.00000 -0.00266 -0.00266 2.06555 R6 2.55384 -0.01014 -0.00008 -0.02761 -0.02748 2.52635 R7 2.06742 -0.00077 0.00000 -0.00294 -0.00294 2.06449 R8 2.85724 -0.01171 0.00004 0.02181 0.02191 2.87915 R9 2.11165 0.00115 0.00000 0.00352 0.00352 2.11517 R10 2.89203 -0.00336 0.00000 -0.00036 -0.00048 2.89155 R11 2.90861 0.01068 -0.00009 0.03482 0.03462 2.94322 R12 2.12426 -0.00048 0.00000 -0.00314 -0.00314 2.12112 R13 2.11458 0.00004 0.00000 -0.00035 -0.00034 2.11423 R14 2.87631 -0.00201 -0.00001 0.00099 0.00150 2.87781 R15 2.12403 -0.00086 0.00000 -0.00428 -0.00428 2.11976 R16 2.11784 -0.00031 0.00000 -0.00212 -0.00212 2.11572 R17 2.11877 -0.00140 0.00001 0.00170 0.00171 2.12048 R18 2.91267 -0.00469 0.00002 0.04297 0.04313 2.95580 R19 2.85940 -0.00057 0.00001 -0.00276 -0.00272 2.85668 R20 2.10971 -0.00304 0.00000 0.00827 0.00826 2.11798 R21 2.84642 -0.00175 0.00000 0.01100 0.01138 2.85780 R22 2.30492 0.00050 0.00000 0.00008 0.00008 2.30499 R23 2.64159 0.00049 -0.00001 -0.00260 -0.00340 2.63818 R24 2.30601 -0.00013 0.00000 -0.00056 -0.00056 2.30545 R25 2.64459 0.00067 0.00000 -0.00486 -0.00548 2.63911 A1 2.01964 -0.00048 0.00002 -0.03276 -0.03608 1.98357 A2 1.96930 -0.00060 0.00002 -0.02381 -0.02663 1.94267 A3 1.84820 -0.00113 -0.00004 0.03439 0.03523 1.88342 A4 1.94406 -0.00422 0.00002 -0.04596 -0.04796 1.89610 A5 1.80143 0.00274 -0.00002 0.05040 0.05135 1.85278 A6 1.86316 0.00486 -0.00001 0.03829 0.03864 1.90180 A7 2.09297 -0.00208 0.00000 -0.00739 -0.00827 2.08469 A8 1.99364 0.00304 0.00001 -0.00436 -0.00409 1.98955 A9 2.18548 -0.00065 -0.00001 0.01976 0.01892 2.20439 A10 2.18512 0.00078 -0.00001 0.02089 0.01960 2.20472 A11 1.99556 -0.00086 0.00000 -0.00740 -0.00769 1.98788 A12 2.08814 0.00058 0.00001 -0.00056 -0.00189 2.08624 A13 2.01341 -0.00218 0.00000 -0.04311 -0.04533 1.96809 A14 1.90298 0.00130 0.00000 -0.01456 -0.01581 1.88717 A15 1.84197 -0.00207 -0.00001 0.01708 0.01763 1.85960 A16 1.96062 -0.00305 -0.00001 -0.03059 -0.03208 1.92855 A17 1.83576 0.00678 0.00002 0.07830 0.07886 1.91462 A18 1.90147 -0.00050 0.00000 0.00199 0.00220 1.90367 A19 1.90257 0.00227 0.00001 0.00964 0.00988 1.91245 A20 1.92191 -0.00077 0.00000 -0.01768 -0.01775 1.90417 A21 1.93281 -0.00360 -0.00001 -0.01273 -0.01308 1.91973 A22 1.85711 -0.00004 0.00000 0.01301 0.01299 1.87010 A23 1.91386 0.00083 -0.00001 0.00570 0.00594 1.91980 A24 1.93386 0.00151 0.00001 0.00335 0.00300 1.93685 A25 1.92410 0.00040 0.00000 -0.00300 -0.00265 1.92145 A26 1.92437 -0.00218 0.00000 -0.01091 -0.01110 1.91327 A27 1.90594 0.00130 0.00000 0.00765 0.00762 1.91356 A28 1.91204 0.00227 0.00000 0.00891 0.00896 1.92100 A29 1.94343 -0.00263 0.00000 -0.01086 -0.01112 1.93231 A30 1.85284 0.00080 0.00000 0.00841 0.00851 1.86136 A31 1.80401 0.00610 0.00001 0.10168 0.10318 1.90719 A32 1.92453 -0.00374 0.00000 -0.02395 -0.02405 1.90048 A33 1.90846 0.00321 0.00001 0.05313 0.05285 1.96130 A34 2.03374 -0.00335 0.00000 -0.05716 -0.05883 1.97491 A35 1.97758 -0.00331 -0.00001 -0.06637 -0.07170 1.90588 A36 1.81568 0.00125 0.00000 -0.00199 -0.00191 1.81377 A37 1.88931 0.00311 0.00001 0.01348 0.01296 1.90227 A38 1.78881 0.00281 -0.00005 0.08309 0.08544 1.87424 A39 1.90530 0.00076 -0.00002 0.04737 0.04720 1.95250 A40 2.05949 -0.00398 0.00003 -0.06442 -0.06746 1.99203 A41 1.82135 0.00034 0.00000 -0.01407 -0.01493 1.80642 A42 1.99535 -0.00241 0.00003 -0.05203 -0.05782 1.93752 A43 2.32581 -0.00004 0.00000 -0.00115 -0.00134 2.32447 A44 1.93545 -0.00077 0.00000 0.00581 0.00597 1.94142 A45 2.02190 0.00081 0.00000 -0.00483 -0.00498 2.01691 A46 2.32665 -0.00025 0.00000 -0.00555 -0.00593 2.32072 A47 1.93735 0.00031 0.00000 0.00743 0.00818 1.94553 A48 2.01883 -0.00010 -0.00001 -0.00190 -0.00227 2.01656 A49 1.90785 -0.00118 0.00000 0.00401 0.00367 1.91152 D1 -0.08311 -0.00024 0.00004 0.00757 0.00855 -0.07456 D2 -3.07338 -0.00230 0.00004 -0.04849 -0.04688 -3.12026 D3 -2.36303 0.00519 -0.00003 0.11710 0.11562 -2.24741 D4 0.92989 0.00312 -0.00003 0.06103 0.06019 0.99008 D5 1.92701 -0.00008 -0.00001 0.06571 0.06582 1.99284 D6 -1.06326 -0.00214 -0.00001 0.00965 0.01039 -1.05286 D7 3.08434 0.00413 -0.00003 0.06346 0.06305 -3.13580 D8 0.97099 0.00245 -0.00004 0.06142 0.06080 1.03179 D9 -1.05841 0.00197 -0.00004 0.05301 0.05247 -1.00595 D10 -0.89315 -0.00099 0.00003 -0.04687 -0.04579 -0.93894 D11 -3.00649 -0.00267 0.00003 -0.04892 -0.04804 -3.05453 D12 1.24729 -0.00315 0.00003 -0.05733 -0.05638 1.19091 D13 1.06124 0.00284 0.00001 0.01111 0.01115 1.07240 D14 -1.05210 0.00116 0.00000 0.00906 0.00891 -1.04320 D15 -3.08150 0.00068 0.00000 0.00065 0.00057 -3.08094 D16 3.13390 -0.00131 0.00001 0.00307 0.00315 3.13705 D17 0.94515 0.00018 0.00000 0.02481 0.02564 0.97079 D18 -1.17678 0.00108 0.00000 0.01750 0.01753 -1.15925 D19 1.00414 -0.00158 0.00001 0.00027 0.00050 1.00463 D20 -1.18462 -0.00009 0.00000 0.02201 0.02299 -1.16163 D21 2.97664 0.00082 0.00000 0.01470 0.01487 2.99151 D22 -1.04674 -0.00013 0.00000 0.01262 0.01225 -1.03449 D23 3.04769 0.00136 0.00000 0.03436 0.03474 3.08243 D24 0.92576 0.00226 -0.00001 0.02705 0.02663 0.95239 D25 2.99490 0.00061 0.00001 0.04721 0.04764 3.04254 D26 0.03634 -0.00255 0.00002 -0.03399 -0.03415 0.00219 D27 0.01393 -0.00147 0.00000 -0.00941 -0.00934 0.00460 D28 -2.94463 -0.00463 0.00001 -0.09061 -0.09112 -3.03575 D29 3.07398 0.00287 0.00001 0.06906 0.06775 -3.14146 D30 -0.98439 -0.00191 -0.00001 -0.01962 -0.01947 -1.00386 D31 1.05585 -0.00294 0.00000 -0.01538 -0.01549 1.04036 D32 0.10436 -0.00013 0.00002 -0.00975 -0.01049 0.09387 D33 2.32918 -0.00491 0.00001 -0.09843 -0.09771 2.23147 D34 -1.91377 -0.00594 0.00001 -0.09419 -0.09373 -2.00750 D35 3.05381 0.00104 0.00000 0.03247 0.03230 3.08611 D36 -1.19818 0.00187 0.00000 0.04374 0.04351 -1.15468 D37 0.94679 0.00081 0.00000 0.02716 0.02684 0.97362 D38 -0.97503 -0.00318 -0.00002 -0.06064 -0.06045 -1.03548 D39 1.05617 -0.00236 -0.00001 -0.04937 -0.04924 1.00692 D40 -3.08205 -0.00342 -0.00001 -0.06596 -0.06592 3.13522 D41 1.05177 0.00306 0.00000 0.01895 0.01876 1.07053 D42 3.08296 0.00389 0.00000 0.03022 0.02997 3.11293 D43 -1.05525 0.00283 0.00001 0.01364 0.01329 -1.04196 D44 1.18748 -0.00111 0.00001 0.00170 0.00035 1.18783 D45 -0.99839 0.00119 0.00001 0.02049 0.02114 -0.97725 D46 -2.98459 -0.00005 0.00001 0.00630 0.00769 -2.97691 D47 -0.94908 -0.00097 0.00000 0.00354 0.00148 -0.94760 D48 -3.13495 0.00133 0.00000 0.02233 0.02227 -3.11268 D49 1.16203 0.00009 0.00001 0.00814 0.00882 1.17085 D50 -3.05444 -0.00093 0.00001 -0.00528 -0.00768 -3.06212 D51 1.04287 0.00138 0.00001 0.01351 0.01311 1.05598 D52 -0.94333 0.00014 0.00001 -0.00069 -0.00034 -0.94367 D53 -0.03548 0.00212 -0.00002 0.01310 0.01333 -0.02215 D54 2.08521 0.00114 -0.00001 0.00338 0.00361 2.08882 D55 -2.15375 0.00196 -0.00002 0.01275 0.01290 -2.14085 D56 -2.13579 0.00104 -0.00002 0.00551 0.00556 -2.13022 D57 -0.01510 0.00007 -0.00001 -0.00421 -0.00416 -0.01926 D58 2.02913 0.00089 -0.00002 0.00515 0.00513 2.03426 D59 2.10255 -0.00031 -0.00002 -0.01591 -0.01594 2.08661 D60 -2.05995 -0.00129 -0.00001 -0.02563 -0.02567 -2.08562 D61 -0.01572 -0.00047 -0.00002 -0.01626 -0.01638 -0.03210 D62 -0.00083 -0.00067 -0.00001 -0.01650 -0.01634 -0.01716 D63 2.01807 0.00281 -0.00005 0.06091 0.05972 2.07780 D64 -2.02858 -0.00311 0.00001 -0.06978 -0.06892 -2.09750 D65 -2.04923 -0.00356 -0.00002 -0.09263 -0.09235 -2.14158 D66 -0.03032 -0.00007 -0.00006 -0.01523 -0.01629 -0.04662 D67 2.20621 -0.00599 0.00000 -0.14592 -0.14493 2.06127 D68 2.04378 0.00198 0.00000 0.03307 0.03265 2.07644 D69 -2.22050 0.00547 -0.00004 0.11047 0.10871 -2.11179 D70 0.01603 -0.00045 0.00002 -0.02021 -0.01993 -0.00390 D71 -1.17631 -0.00254 -0.00001 -0.00527 -0.00441 -1.18072 D72 1.97524 -0.00208 -0.00002 0.01738 0.01772 1.99296 D73 0.82569 0.00509 0.00001 0.11537 0.11279 0.93848 D74 -2.30595 0.00556 0.00000 0.13801 0.13492 -2.17103 D75 3.05113 -0.00037 -0.00001 -0.00131 -0.00053 3.05060 D76 -0.08051 0.00009 -0.00001 0.02134 0.02160 -0.05891 D77 1.20842 -0.00200 -0.00002 -0.01507 -0.01519 1.19323 D78 -1.96400 -0.00337 -0.00002 -0.01586 -0.01563 -1.97962 D79 -3.05818 0.00209 -0.00002 0.01460 0.01365 -3.04453 D80 0.05258 0.00072 -0.00002 0.01381 0.01322 0.06580 D81 -0.78308 -0.00458 0.00004 -0.11882 -0.11704 -0.90012 D82 2.32769 -0.00595 0.00004 -0.11961 -0.11748 2.21021 D83 0.11727 0.00021 0.00000 -0.01296 -0.01368 0.10359 D84 -3.01627 0.00058 0.00000 0.00536 0.00419 -3.01208 D85 -0.10616 -0.00062 0.00001 -0.00112 -0.00050 -0.10666 D86 3.01054 -0.00173 0.00001 -0.00187 -0.00096 3.00958 Item Value Threshold Converged? Maximum Force 0.028072 0.000450 NO RMS Force 0.003656 0.000300 NO Maximum Displacement 0.243519 0.001800 NO RMS Displacement 0.047920 0.001200 NO Predicted change in Energy=-1.171885D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094207 1.265467 -0.049144 2 1 0 1.103004 2.385043 -0.063238 3 6 0 2.315939 0.636933 -0.704375 4 1 0 3.055263 1.279034 -1.190017 5 6 0 2.300184 -0.699826 -0.714333 6 1 0 3.025948 -1.351869 -1.205879 7 6 0 1.060411 -1.307268 -0.069921 8 1 0 1.066888 -2.426396 -0.088453 9 6 0 0.972938 -0.795721 1.369525 10 1 0 0.035212 -1.182799 1.849869 11 1 0 1.835402 -1.201561 1.955334 12 6 0 0.974025 0.727097 1.381878 13 1 0 0.028731 1.108838 1.849815 14 1 0 1.819761 1.117452 2.003034 15 6 0 -0.163024 -0.775939 -0.874074 16 1 0 -0.147266 -1.215985 -1.906179 17 6 0 -0.130116 0.787854 -0.871640 18 1 0 -0.048039 1.246086 -1.891173 19 6 0 -1.478507 -1.113063 -0.209958 20 6 0 -1.435968 1.167423 -0.210068 21 8 0 -2.069615 -2.161709 -0.013177 22 8 0 -1.989443 2.237090 -0.015481 23 8 0 -2.135871 0.039559 0.224021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119699 0.000000 3 C 1.522173 2.222196 0.000000 4 H 2.268813 2.510816 1.093042 0.000000 5 C 2.399840 3.372474 1.336889 2.170785 0.000000 6 H 3.452551 4.355210 2.170473 2.631115 1.092479 7 C 2.573040 3.692562 2.399750 3.452971 1.523578 8 H 3.692173 4.811640 3.365037 4.347102 2.212191 9 C 2.505159 3.490986 2.856083 3.897684 2.472497 10 H 3.274405 4.186843 3.877797 4.941886 3.455213 11 H 3.263974 4.180283 3.268796 4.187439 2.755881 12 C 1.533658 2.203129 2.482199 3.354225 2.861627 13 H 2.183074 2.538214 3.460910 4.292952 3.873708 14 H 2.181690 2.527846 2.794129 3.427557 3.304147 15 C 2.535444 3.500298 2.858366 3.831462 2.469556 16 H 3.338778 4.234030 3.308325 4.122403 2.770728 17 C 1.550349 2.173733 2.456408 3.238713 2.853822 18 H 2.167527 2.442022 2.714396 3.181696 3.268895 19 C 3.507438 4.349997 4.207702 5.218976 3.834536 20 C 2.537183 2.819670 3.821330 4.598251 4.207106 21 O 4.664397 5.544454 5.248165 6.283951 4.660887 22 O 3.233277 3.096353 4.644500 5.267491 5.245452 23 O 3.465671 4.009255 4.586653 5.521202 4.594104 6 7 8 9 10 6 H 0.000000 7 C 2.270622 0.000000 8 H 2.498232 1.119300 0.000000 9 C 3.340187 1.530142 2.189435 0.000000 10 H 4.279098 2.179936 2.523486 1.122449 0.000000 11 H 3.381310 2.171046 2.503577 1.118804 1.803375 12 C 3.902432 2.500764 3.480663 1.522869 2.179011 13 H 4.937170 3.253815 4.163235 2.179346 2.291646 14 H 4.224873 3.279180 4.183299 2.186018 2.915344 15 C 3.257504 1.557487 2.203155 2.514863 2.761285 16 H 3.252410 2.199696 2.498678 3.487366 3.760625 17 C 3.827646 2.539615 3.518182 2.957577 3.364138 18 H 4.082694 3.326445 4.240281 3.980392 4.461145 19 C 4.619416 2.550182 2.866817 2.933438 2.557165 20 C 5.219882 3.517903 4.381166 3.485955 3.454165 21 O 5.295577 3.245050 3.148551 3.610390 2.976491 22 O 6.281068 4.676221 5.576251 4.460032 4.390262 23 O 5.533992 3.480886 4.054163 3.416807 2.975087 11 12 13 14 15 11 H 0.000000 12 C 2.188732 0.000000 13 H 2.934815 1.121727 0.000000 14 H 2.319556 1.119590 1.797593 0.000000 15 C 3.490044 2.939611 3.317939 3.974181 0.000000 16 H 4.340791 3.980475 4.420777 4.959443 1.122111 17 C 3.976533 2.510211 2.744919 3.489185 1.564140 18 H 4.932945 3.467971 3.744292 4.320888 2.266340 19 C 3.959585 3.454713 3.383973 4.555338 1.511687 20 C 4.582894 2.921685 2.528220 3.937016 2.416184 21 O 4.477285 4.422117 4.309324 5.472225 2.509301 22 O 5.507983 3.607607 2.970742 4.453990 3.626476 23 O 4.506533 3.388922 2.910681 4.469202 2.400620 16 17 18 19 20 16 H 0.000000 17 C 2.255202 0.000000 18 H 2.464115 1.120786 0.000000 19 C 2.158695 2.422698 3.230837 0.000000 20 C 3.196589 1.512283 2.181433 2.280883 0.000000 21 O 2.858894 3.632979 4.384827 1.219750 3.394612 22 O 4.346502 2.508065 2.875649 3.394466 1.219994 23 O 3.173121 2.404885 3.207616 1.396067 1.396558 21 22 23 21 O 0.000000 22 O 4.399530 0.000000 23 O 2.215002 2.215388 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.116700 -1.289805 -0.000362 2 1 0 -1.101218 -2.409345 -0.011133 3 6 0 -2.360301 -0.690131 -0.641344 4 1 0 -3.091682 -1.349729 -1.115426 5 6 0 -2.373887 0.646616 -0.655336 6 1 0 -3.120062 1.281125 -1.139206 7 6 0 -1.139393 1.282977 -0.028948 8 1 0 -1.170560 2.401634 -0.050599 9 6 0 -1.022027 0.777995 1.410689 10 1 0 -0.086805 1.186942 1.877607 11 1 0 -1.885450 1.166773 2.006571 12 6 0 -0.989682 -0.744438 1.427416 13 1 0 -0.030260 -1.103997 1.884031 14 1 0 -1.818528 -1.151186 2.060704 15 6 0 0.084781 0.775925 -0.847520 16 1 0 0.045974 1.212271 -1.880588 17 6 0 0.086081 -0.788197 -0.840178 18 1 0 0.000764 -1.251319 -1.857232 19 6 0 1.401122 1.143748 -0.201647 20 6 0 1.408419 -1.137112 -0.194670 21 8 0 1.971691 2.205650 -0.015625 22 8 0 1.987618 -2.193836 -0.004281 23 8 0 2.089108 0.007108 0.226990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2926428 0.8984241 0.6749247 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9554623301 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.005009 0.008157 -0.008212 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.156507783138 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9967 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 0.002334094 -0.004522350 -0.005946401 2 1 0.003862537 -0.001435663 0.001172886 3 6 -0.015045704 0.012819595 0.002442483 4 1 0.001584918 0.000522609 0.003690211 5 6 -0.017318083 -0.011453744 0.001252770 6 1 0.001577817 -0.000828516 0.003381856 7 6 0.001600638 0.004930213 -0.010062106 8 1 0.000838054 0.001484103 -0.001081287 9 6 -0.001040599 -0.000409902 -0.001140413 10 1 0.000335429 -0.000148043 -0.000676743 11 1 0.000752034 0.000742888 -0.000037184 12 6 0.001648301 0.002015913 -0.001542980 13 1 -0.000367808 0.000289688 -0.000969423 14 1 0.000865368 -0.000514305 -0.001288805 15 6 0.011264421 0.005237819 0.005329466 16 1 0.000243851 0.003530900 0.001706551 17 6 0.007413252 -0.009042924 0.007359188 18 1 -0.003913732 -0.004657635 0.000128206 19 6 0.003102445 -0.000837463 -0.000697067 20 6 0.001782220 0.001958026 -0.002825468 21 8 0.000555631 -0.001322502 0.001033081 22 8 0.000685235 0.000956459 0.001202281 23 8 -0.002760317 0.000684833 -0.002431103 ------------------------------------------------------------------- Cartesian Forces: Max 0.017318083 RMS 0.004756797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017040261 RMS 0.002612798 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 8 DE= -1.03D-02 DEPred=-1.17D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-01 DXNew= 7.1352D-01 1.6715D+00 Trust test= 8.77D-01 RLast= 5.57D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00485 0.01039 0.01149 0.01232 0.01439 Eigenvalues --- 0.01797 0.02037 0.02119 0.02591 0.02696 Eigenvalues --- 0.03212 0.03443 0.03571 0.03763 0.03866 Eigenvalues --- 0.03929 0.04019 0.04772 0.04881 0.05093 Eigenvalues --- 0.05286 0.05491 0.06930 0.07708 0.07940 Eigenvalues --- 0.08484 0.09143 0.09598 0.10262 0.10854 Eigenvalues --- 0.11104 0.12185 0.14037 0.15163 0.16465 Eigenvalues --- 0.18830 0.19494 0.22302 0.26872 0.31231 Eigenvalues --- 0.31435 0.31466 0.32604 0.33055 0.34023 Eigenvalues --- 0.35507 0.35586 0.36098 0.36429 0.36457 Eigenvalues --- 0.37415 0.38435 0.39913 0.41533 0.43516 Eigenvalues --- 0.44439 0.51327 0.54880 0.60615 0.75323 Eigenvalues --- 1.17703 1.18441 4.78671 RFO step: Lambda=-2.54671310D-03 EMin= 4.85289063D-03 Quartic linear search produced a step of 0.10560. Iteration 1 RMS(Cart)= 0.02205619 RMS(Int)= 0.00064731 Iteration 2 RMS(Cart)= 0.00056722 RMS(Int)= 0.00031986 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11592 -0.00142 0.00040 -0.00016 0.00024 2.11617 R2 2.87649 -0.01674 0.00409 -0.01038 -0.00622 2.87027 R3 2.89819 -0.00472 0.00228 -0.00166 0.00068 2.89888 R4 2.92974 -0.00582 -0.01829 0.02371 0.00532 2.93506 R5 2.06555 -0.00026 -0.00028 -0.00100 -0.00128 2.06427 R6 2.52635 0.00595 -0.00290 0.00483 0.00218 2.52854 R7 2.06449 0.00002 -0.00031 0.00010 -0.00021 2.06428 R8 2.87915 -0.01704 0.00231 -0.00698 -0.00454 2.87461 R9 2.11517 -0.00146 0.00037 -0.00062 -0.00025 2.11492 R10 2.89155 -0.00150 -0.00005 0.00455 0.00445 2.89600 R11 2.94322 -0.01316 0.00366 -0.00657 -0.00298 2.94024 R12 2.12112 -0.00052 -0.00033 -0.00389 -0.00422 2.11690 R13 2.11423 0.00029 -0.00004 0.00182 0.00178 2.11601 R14 2.87781 -0.00029 0.00016 0.00114 0.00130 2.87911 R15 2.11976 0.00000 -0.00045 -0.00171 -0.00216 2.11759 R16 2.11572 -0.00024 -0.00022 0.00025 0.00003 2.11575 R17 2.12048 -0.00295 0.00018 -0.00260 -0.00242 2.11806 R18 2.95580 -0.00789 0.00455 -0.00018 0.00434 2.96014 R19 2.85668 -0.00172 -0.00029 -0.00401 -0.00437 2.85230 R20 2.11798 -0.00231 0.00087 -0.00072 0.00015 2.11813 R21 2.85780 -0.00206 0.00120 -0.00452 -0.00313 2.85467 R22 2.30499 0.00103 0.00001 0.00106 0.00107 2.30606 R23 2.63818 0.00158 -0.00036 0.00390 0.00328 2.64146 R24 2.30545 0.00072 -0.00006 0.00054 0.00048 2.30593 R25 2.63911 0.00056 -0.00058 0.00505 0.00435 2.64346 A1 1.98357 -0.00126 -0.00381 -0.01117 -0.01557 1.96800 A2 1.94267 -0.00091 -0.00281 -0.00555 -0.00880 1.93386 A3 1.88342 0.00335 0.00372 0.02615 0.02999 1.91341 A4 1.89610 0.00100 -0.00506 0.00276 -0.00253 1.89357 A5 1.85278 -0.00151 0.00542 -0.00347 0.00216 1.85494 A6 1.90180 -0.00068 0.00408 -0.00862 -0.00451 1.89729 A7 2.08469 -0.00052 -0.00087 0.00093 -0.00127 2.08342 A8 1.98955 0.00006 -0.00043 -0.00181 -0.00229 1.98726 A9 2.20439 0.00058 0.00200 0.00715 0.00783 2.21222 A10 2.20472 0.00051 0.00207 0.00501 0.00560 2.21032 A11 1.98788 0.00052 -0.00081 0.00545 0.00449 1.99237 A12 2.08624 -0.00089 -0.00020 -0.00424 -0.00592 2.08032 A13 1.96809 -0.00049 -0.00479 0.00354 -0.00156 1.96653 A14 1.88717 0.00025 -0.00167 -0.00057 -0.00235 1.88482 A15 1.85960 -0.00077 0.00186 0.00385 0.00585 1.86545 A16 1.92855 0.00046 -0.00339 0.01196 0.00843 1.93698 A17 1.91462 0.00087 0.00833 -0.01811 -0.00977 1.90485 A18 1.90367 -0.00037 0.00023 -0.00091 -0.00064 1.90302 A19 1.91245 -0.00009 0.00104 0.00741 0.00846 1.92091 A20 1.90417 0.00041 -0.00187 -0.00670 -0.00861 1.89555 A21 1.91973 -0.00072 -0.00138 0.00364 0.00216 1.92189 A22 1.87010 0.00018 0.00137 -0.00004 0.00137 1.87147 A23 1.91980 0.00070 0.00063 0.00487 0.00545 1.92525 A24 1.93685 -0.00045 0.00032 -0.00919 -0.00891 1.92795 A25 1.92145 -0.00068 -0.00028 -0.00170 -0.00192 1.91953 A26 1.91327 -0.00036 -0.00117 0.00368 0.00247 1.91574 A27 1.91356 -0.00020 0.00080 -0.00992 -0.00915 1.90441 A28 1.92100 0.00059 0.00095 0.00207 0.00299 1.92398 A29 1.93231 0.00015 -0.00117 -0.00194 -0.00319 1.92912 A30 1.86136 0.00053 0.00090 0.00810 0.00903 1.87039 A31 1.90719 -0.00009 0.01090 0.00089 0.01170 1.91889 A32 1.90048 0.00240 -0.00254 -0.00794 -0.01047 1.89001 A33 1.96130 -0.00173 0.00558 0.01277 0.01832 1.97962 A34 1.97491 -0.00168 -0.00621 -0.01330 -0.01964 1.95528 A35 1.90588 0.00056 -0.00757 0.00476 -0.00351 1.90237 A36 1.81377 0.00049 -0.00020 0.00301 0.00276 1.81653 A37 1.90227 0.00042 0.00137 0.00870 0.00996 1.91224 A38 1.87424 0.00222 0.00902 0.02453 0.03419 1.90843 A39 1.95250 -0.00130 0.00498 0.01444 0.01930 1.97181 A40 1.99203 -0.00264 -0.00712 -0.03349 -0.04128 1.95074 A41 1.80642 0.00241 -0.00158 0.00318 0.00112 1.80754 A42 1.93752 -0.00124 -0.00611 -0.01784 -0.02542 1.91211 A43 2.32447 -0.00063 -0.00014 0.00094 0.00098 2.32544 A44 1.94142 -0.00016 0.00063 -0.00229 -0.00212 1.93930 A45 2.01691 0.00076 -0.00053 0.00107 0.00074 2.01765 A46 2.32072 0.00003 -0.00063 0.00209 0.00148 2.32220 A47 1.94553 -0.00107 0.00086 -0.00279 -0.00198 1.94355 A48 2.01656 0.00103 -0.00024 0.00072 0.00051 2.01708 A49 1.91152 -0.00164 0.00039 0.00509 0.00478 1.91630 D1 -0.07456 0.00076 0.00090 0.05677 0.05776 -0.01680 D2 -3.12026 -0.00053 -0.00495 -0.00963 -0.01427 -3.13453 D3 -2.24741 0.00208 0.01221 0.06982 0.08174 -2.16567 D4 0.99008 0.00079 0.00636 0.00342 0.00971 0.99979 D5 1.99284 0.00317 0.00695 0.08033 0.08712 2.07996 D6 -1.05286 0.00188 0.00110 0.01394 0.01510 -1.03777 D7 -3.13580 0.00158 0.00666 0.01489 0.02144 -3.11436 D8 1.03179 0.00151 0.00642 0.01104 0.01737 1.04916 D9 -1.00595 0.00119 0.00554 0.00486 0.01034 -0.99560 D10 -0.93894 0.00005 -0.00484 -0.00128 -0.00611 -0.94505 D11 -3.05453 -0.00001 -0.00507 -0.00513 -0.01018 -3.06471 D12 1.19091 -0.00033 -0.00595 -0.01131 -0.01721 1.17371 D13 1.07240 -0.00156 0.00118 -0.00852 -0.00731 1.06509 D14 -1.04320 -0.00163 0.00094 -0.01237 -0.01138 -1.05458 D15 -3.08094 -0.00195 0.00006 -0.01854 -0.01840 -3.09934 D16 3.13705 -0.00130 0.00033 -0.00476 -0.00442 3.13263 D17 0.97079 0.00028 0.00271 0.01543 0.01834 0.98913 D18 -1.15925 0.00114 0.00185 0.01223 0.01406 -1.14519 D19 1.00463 -0.00078 0.00005 -0.00385 -0.00380 1.00083 D20 -1.16163 0.00079 0.00243 0.01634 0.01896 -1.14266 D21 2.99151 0.00166 0.00157 0.01314 0.01468 3.00619 D22 -1.03449 -0.00081 0.00129 -0.00093 0.00026 -1.03423 D23 3.08243 0.00077 0.00367 0.01926 0.02302 3.10546 D24 0.95239 0.00163 0.00281 0.01606 0.01874 0.97113 D25 3.04254 0.00156 0.00503 0.06757 0.07301 3.11555 D26 0.00219 0.00001 -0.00361 -0.00444 -0.00807 -0.00588 D27 0.00460 0.00024 -0.00099 -0.00374 -0.00468 -0.00009 D28 -3.03575 -0.00131 -0.00962 -0.07575 -0.08576 -3.12152 D29 -3.14146 -0.00014 0.00715 -0.00715 -0.00021 3.14152 D30 -1.00386 0.00030 -0.00206 0.00992 0.00779 -0.99607 D31 1.04036 -0.00041 -0.00164 0.01058 0.00891 1.04927 D32 0.09387 -0.00166 -0.00111 -0.07435 -0.07541 0.01846 D33 2.23147 -0.00122 -0.01032 -0.05728 -0.06741 2.16406 D34 -2.00750 -0.00193 -0.00990 -0.05663 -0.06629 -2.07379 D35 3.08611 -0.00024 0.00341 0.00456 0.00805 3.09416 D36 -1.15468 0.00016 0.00459 0.00488 0.00951 -1.14516 D37 0.97362 -0.00059 0.00283 -0.00851 -0.00562 0.96800 D38 -1.03548 -0.00039 -0.00638 0.01631 0.00997 -1.02550 D39 1.00692 0.00001 -0.00520 0.01663 0.01144 1.01836 D40 3.13522 -0.00074 -0.00696 0.00324 -0.00369 3.13153 D41 1.07053 0.00073 0.00198 0.00080 0.00273 1.07326 D42 3.11293 0.00113 0.00316 0.00112 0.00420 3.11713 D43 -1.04196 0.00038 0.00140 -0.01228 -0.01093 -1.05289 D44 1.18783 -0.00041 0.00004 -0.02009 -0.02040 1.16743 D45 -0.97725 0.00017 0.00223 0.00105 0.00324 -0.97401 D46 -2.97691 -0.00090 0.00081 -0.00499 -0.00400 -2.98091 D47 -0.94760 0.00015 0.00016 -0.01625 -0.01643 -0.96403 D48 -3.11268 0.00074 0.00235 0.00489 0.00721 -3.10547 D49 1.17085 -0.00034 0.00093 -0.00116 -0.00003 1.17081 D50 -3.06212 -0.00072 -0.00081 -0.01916 -0.02034 -3.08246 D51 1.05598 -0.00013 0.00138 0.00198 0.00330 1.05929 D52 -0.94367 -0.00121 -0.00004 -0.00407 -0.00394 -0.94762 D53 -0.02215 0.00008 0.00141 0.00174 0.00320 -0.01895 D54 2.08882 -0.00043 0.00038 0.00656 0.00696 2.09578 D55 -2.14085 0.00068 0.00136 0.01662 0.01799 -2.12287 D56 -2.13022 0.00021 0.00059 -0.01291 -0.01230 -2.14252 D57 -0.01926 -0.00030 -0.00044 -0.00810 -0.00854 -0.02779 D58 2.03426 0.00081 0.00054 0.00196 0.00249 2.03675 D59 2.08661 -0.00018 -0.00168 -0.01024 -0.01189 2.07472 D60 -2.08562 -0.00068 -0.00271 -0.00543 -0.00812 -2.09374 D61 -0.03210 0.00043 -0.00173 0.00464 0.00290 -0.02920 D62 -0.01716 0.00019 -0.00172 0.00061 -0.00104 -0.01820 D63 2.07780 0.00159 0.00631 0.01618 0.02219 2.09998 D64 -2.09750 0.00022 -0.00728 -0.02183 -0.02888 -2.12637 D65 -2.14158 -0.00029 -0.00975 0.01401 0.00422 -2.13736 D66 -0.04662 0.00111 -0.00172 0.02958 0.02745 -0.01917 D67 2.06127 -0.00026 -0.01530 -0.00843 -0.02362 2.03766 D68 2.07644 -0.00041 0.00345 0.01323 0.01663 2.09307 D69 -2.11179 0.00100 0.01148 0.02881 0.03986 -2.07193 D70 -0.00390 -0.00037 -0.00210 -0.00921 -0.01121 -0.01510 D71 -1.18072 0.00184 -0.00047 0.02692 0.02657 -1.15414 D72 1.99296 0.00273 0.00187 0.03857 0.04043 2.03339 D73 0.93848 0.00098 0.01191 0.03979 0.05137 0.98984 D74 -2.17103 0.00186 0.01425 0.05143 0.06522 -2.10581 D75 3.05060 -0.00044 -0.00006 0.02826 0.02824 3.07884 D76 -0.05891 0.00044 0.00228 0.03991 0.04210 -0.01681 D77 1.19323 -0.00084 -0.00160 -0.04343 -0.04515 1.14807 D78 -1.97962 -0.00105 -0.00165 -0.04287 -0.04461 -2.02423 D79 -3.04453 0.00042 0.00144 -0.02448 -0.02320 -3.06773 D80 0.06580 0.00020 0.00140 -0.02392 -0.02266 0.04315 D81 -0.90012 -0.00194 -0.01236 -0.07214 -0.08407 -0.98419 D82 2.21021 -0.00215 -0.01241 -0.07157 -0.08353 2.12669 D83 0.10359 -0.00046 -0.00144 -0.05681 -0.05837 0.04522 D84 -3.01208 0.00028 0.00044 -0.04741 -0.04719 -3.05926 D85 -0.10666 0.00027 -0.00005 0.05041 0.05052 -0.05614 D86 3.00958 0.00009 -0.00010 0.05090 0.05099 3.06057 Item Value Threshold Converged? Maximum Force 0.017040 0.000450 NO RMS Force 0.002613 0.000300 NO Maximum Displacement 0.111222 0.001800 NO RMS Displacement 0.022048 0.001200 NO Predicted change in Energy=-1.566746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095623 1.269373 -0.050090 2 1 0 1.130001 2.388670 -0.052215 3 6 0 2.312183 0.642914 -0.709285 4 1 0 3.085269 1.289147 -1.131161 5 6 0 2.289767 -0.694832 -0.726527 6 1 0 3.042028 -1.353864 -1.165903 7 6 0 1.057275 -1.305158 -0.076570 8 1 0 1.063953 -2.423950 -0.104764 9 6 0 0.980066 -0.793072 1.365773 10 1 0 0.055214 -1.183262 1.863053 11 1 0 1.857001 -1.194345 1.934803 12 6 0 0.986538 0.730387 1.381974 13 1 0 0.050662 1.116880 1.862041 14 1 0 1.849209 1.112991 1.984410 15 6 0 -0.176411 -0.782271 -0.867434 16 1 0 -0.167800 -1.198354 -1.908137 17 6 0 -0.137174 0.783660 -0.860410 18 1 0 -0.087645 1.202910 -1.898735 19 6 0 -1.494739 -1.119470 -0.214353 20 6 0 -1.451183 1.168133 -0.222008 21 8 0 -2.078351 -2.170115 -0.002902 22 8 0 -1.994766 2.240984 -0.015826 23 8 0 -2.176658 0.038383 0.170628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119826 0.000000 3 C 1.518884 2.208384 0.000000 4 H 2.264464 2.489206 1.092363 0.000000 5 C 2.396174 3.362698 1.338045 2.175483 0.000000 6 H 3.451797 4.347724 2.174465 2.643593 1.092369 7 C 2.574953 3.694624 2.402105 3.457650 1.521177 8 H 3.693864 4.813360 3.365885 4.350437 2.208859 9 C 2.504336 3.486639 2.853499 3.873267 2.470361 10 H 3.279937 4.193103 3.878885 4.925379 3.455100 11 H 3.254137 4.161102 3.251756 4.132374 2.742166 12 C 1.534019 2.197130 2.477570 3.321555 2.859271 13 H 2.184363 2.539055 3.456999 4.265885 3.872541 14 H 2.175209 2.508477 2.773321 3.356434 3.288083 15 C 2.548600 3.525075 2.872153 3.872838 2.471747 16 H 3.337402 4.242107 3.313281 4.168191 2.772972 17 C 1.553166 2.198855 2.458048 3.273066 2.844979 18 H 2.195912 2.509646 2.736341 3.265576 3.259998 19 C 3.527539 4.384358 4.224170 5.255325 3.842541 20 C 2.554609 2.860254 3.830956 4.628239 4.209500 21 O 4.680430 5.574807 5.262025 6.316838 4.666964 22 O 3.239708 3.128467 4.645914 5.287411 5.242264 23 O 3.503124 4.062942 4.614044 5.562997 4.614265 6 7 8 9 10 6 H 0.000000 7 C 2.264567 0.000000 8 H 2.486741 1.119167 0.000000 9 C 3.312938 1.532497 2.197562 0.000000 10 H 4.257316 2.186578 2.535580 1.120217 0.000000 11 H 3.323268 2.167363 2.510117 1.119746 1.803249 12 C 3.880827 2.505154 3.488012 1.523559 2.181938 13 H 4.921513 3.261557 4.175232 2.181282 2.300147 14 H 4.175244 3.274484 4.182251 2.184307 2.916491 15 C 3.282400 1.555910 2.194374 2.514909 2.769477 16 H 3.298195 2.206095 2.504288 3.492897 3.777809 17 C 3.843132 2.530667 3.507488 2.947914 3.364974 18 H 4.107187 3.304774 4.206973 3.972526 4.457048 19 C 4.641405 2.562467 2.874123 2.954317 2.592690 20 C 5.238354 3.525717 4.386652 3.504047 3.485078 21 O 5.313861 3.253572 3.154186 3.622628 3.001295 22 O 6.294036 4.679077 5.579003 4.468101 4.411129 23 O 5.564113 3.510631 4.079275 3.476290 3.055810 11 12 13 14 15 11 H 0.000000 12 C 2.183556 0.000000 13 H 2.934266 1.120583 0.000000 14 H 2.307883 1.119605 1.802709 0.000000 15 C 3.486703 2.949648 3.332923 3.978463 0.000000 16 H 4.343734 3.984642 4.429704 4.956063 1.120831 17 C 3.962632 2.508755 2.749192 3.485279 1.566439 18 H 4.921839 3.484279 3.764302 4.340311 2.238840 19 C 3.982290 3.482380 3.420664 4.582622 1.509373 20 C 4.601871 2.950740 2.569325 3.970379 2.417787 21 O 4.493754 4.441210 4.337632 5.491259 2.508168 22 O 5.517476 3.622696 2.995625 4.477662 3.629286 23 O 4.571907 3.457172 2.997497 4.544468 2.398340 16 17 18 19 20 16 H 0.000000 17 C 2.242108 0.000000 18 H 2.402620 1.120867 0.000000 19 C 2.153112 2.425341 3.195389 0.000000 20 C 3.176533 1.510628 2.161449 2.288031 0.000000 21 O 2.867829 3.637070 4.351367 1.220316 3.403711 22 O 4.329859 2.507541 2.874031 3.403247 1.220246 23 O 3.144247 2.403742 3.162652 1.397801 1.398861 21 22 23 21 O 0.000000 22 O 4.411910 0.000000 23 O 2.217486 2.217949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.134508 -1.285274 -0.006098 2 1 0 -1.153045 -2.404946 -0.005814 3 6 0 -2.363578 -0.677446 -0.659504 4 1 0 -3.129843 -1.335418 -1.075638 5 6 0 -2.360204 0.660446 -0.679517 6 1 0 -3.124229 1.307864 -1.115850 7 6 0 -1.132769 1.289483 -0.037884 8 1 0 -1.155449 2.408008 -0.068249 9 6 0 -1.040043 0.781508 1.404998 10 1 0 -0.117972 1.185765 1.896167 11 1 0 -1.919294 1.171504 1.978281 12 6 0 -1.024852 -0.741854 1.424246 13 1 0 -0.080858 -1.114080 1.899672 14 1 0 -1.878548 -1.135384 2.032400 15 6 0 0.103639 0.782476 -0.834813 16 1 0 0.083168 1.196254 -1.876269 17 6 0 0.086620 -0.783836 -0.824469 18 1 0 0.037076 -1.205879 -1.861662 19 6 0 1.420786 1.139635 -0.190011 20 6 0 1.409582 -1.148366 -0.192896 21 8 0 1.990667 2.198864 0.015996 22 8 0 1.969474 -2.212993 0.012268 23 8 0 2.121228 -0.007661 0.193319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2914560 0.8921639 0.6697810 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.3152691950 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000898 0.003236 0.003604 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.158217239780 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9967 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 -0.002371910 -0.004683033 -0.008244393 2 1 0.000789693 -0.001792281 -0.000351932 3 6 -0.012243639 0.009135306 0.005124778 4 1 0.000599111 0.000055261 0.000989922 5 6 -0.013259891 -0.010181518 0.004402421 6 1 0.000614081 -0.000206583 0.000971426 7 6 -0.002878046 0.004100132 -0.010525200 8 1 0.001350504 0.001246735 0.000112678 9 6 0.001640458 -0.000667015 -0.001922206 10 1 -0.000605527 -0.000362820 -0.001035390 11 1 0.000223691 0.000345792 0.000266101 12 6 0.001782076 0.000570136 -0.002663192 13 1 -0.000444612 0.000429918 -0.000839176 14 1 0.000285435 -0.000343878 -0.000382051 15 6 0.014012299 0.008887435 0.007183411 16 1 0.000845973 0.001488373 0.001338521 17 6 0.006385590 -0.008092084 0.005059908 18 1 -0.000333342 -0.001301572 0.001157184 19 6 0.001382921 0.000369650 -0.000778217 20 6 0.001426161 0.000221286 -0.000104657 21 8 0.001062421 0.000284063 0.001034202 22 8 0.000563019 -0.000288171 0.000805665 23 8 -0.000826465 0.000784868 -0.001599802 ------------------------------------------------------------------- Cartesian Forces: Max 0.014012299 RMS 0.004339258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015263685 RMS 0.002492618 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.71D-03 DEPred=-1.57D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.2000D+00 9.7587D-01 Trust test= 1.09D+00 RLast= 3.25D-01 DXMaxT set to 9.76D-01 ITU= 1 1 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00486 0.00918 0.01153 0.01232 0.01357 Eigenvalues --- 0.01815 0.02043 0.02148 0.02639 0.02687 Eigenvalues --- 0.03213 0.03345 0.03586 0.03772 0.03869 Eigenvalues --- 0.03999 0.04025 0.04756 0.04873 0.05091 Eigenvalues --- 0.05290 0.05681 0.06936 0.07711 0.07939 Eigenvalues --- 0.08524 0.09055 0.09588 0.10251 0.10667 Eigenvalues --- 0.11001 0.12138 0.14002 0.15150 0.16403 Eigenvalues --- 0.18792 0.19893 0.22703 0.26833 0.31355 Eigenvalues --- 0.31437 0.31482 0.32615 0.33048 0.34034 Eigenvalues --- 0.35497 0.35610 0.36156 0.36350 0.36437 Eigenvalues --- 0.37432 0.38497 0.39896 0.41481 0.43429 Eigenvalues --- 0.44398 0.51022 0.54862 0.60191 0.74951 Eigenvalues --- 1.17697 1.18388 4.40529 RFO step: Lambda=-7.92567508D-04 EMin= 4.85584762D-03 Quartic linear search produced a step of 0.28729. Iteration 1 RMS(Cart)= 0.01829996 RMS(Int)= 0.00033474 Iteration 2 RMS(Cart)= 0.00038209 RMS(Int)= 0.00014592 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11617 -0.00177 0.00007 -0.00114 -0.00107 2.11509 R2 2.87027 -0.01368 -0.00179 0.00242 0.00068 2.87096 R3 2.89888 -0.00392 0.00020 0.00123 0.00144 2.90031 R4 2.93506 -0.01214 0.00153 -0.01990 -0.01844 2.91662 R5 2.06427 0.00007 -0.00037 0.00084 0.00047 2.06474 R6 2.52854 0.00434 0.00063 -0.00138 -0.00058 2.52796 R7 2.06428 0.00016 -0.00006 0.00081 0.00075 2.06503 R8 2.87461 -0.01526 -0.00130 -0.00035 -0.00157 2.87304 R9 2.11492 -0.00124 -0.00007 -0.00060 -0.00068 2.11424 R10 2.89600 -0.00321 0.00128 0.00068 0.00192 2.89792 R11 2.94024 -0.01410 -0.00086 -0.01025 -0.01112 2.92912 R12 2.11690 0.00017 -0.00121 0.00019 -0.00102 2.11588 R13 2.11601 0.00019 0.00051 -0.00010 0.00041 2.11642 R14 2.87911 -0.00047 0.00037 -0.00105 -0.00071 2.87840 R15 2.11759 0.00016 -0.00062 0.00008 -0.00055 2.11705 R16 2.11575 -0.00010 0.00001 0.00000 0.00001 2.11576 R17 2.11806 -0.00179 -0.00069 0.00137 0.00068 2.11874 R18 2.96014 -0.00838 0.00125 -0.00194 -0.00078 2.95936 R19 2.85230 -0.00134 -0.00126 0.00024 -0.00099 2.85131 R20 2.11813 -0.00157 0.00004 0.00146 0.00151 2.11964 R21 2.85467 -0.00163 -0.00090 -0.00244 -0.00333 2.85134 R22 2.30606 -0.00057 0.00031 -0.00007 0.00024 2.30630 R23 2.64146 -0.00039 0.00094 0.00182 0.00272 2.64418 R24 2.30593 -0.00037 0.00014 -0.00007 0.00007 2.30600 R25 2.64346 -0.00171 0.00125 -0.00108 0.00012 2.64358 A1 1.96800 -0.00006 -0.00447 -0.00397 -0.00879 1.95921 A2 1.93386 -0.00005 -0.00253 -0.00358 -0.00646 1.92740 A3 1.91341 0.00116 0.00862 0.00105 0.00972 1.92313 A4 1.89357 0.00017 -0.00073 -0.02121 -0.02212 1.87144 A5 1.85494 -0.00105 0.00062 0.01388 0.01462 1.86956 A6 1.89729 -0.00022 -0.00129 0.01519 0.01398 1.91128 A7 2.08342 -0.00020 -0.00037 0.00502 0.00412 2.08754 A8 1.98726 0.00038 -0.00066 0.00061 -0.00015 1.98711 A9 2.21222 -0.00018 0.00225 -0.00542 -0.00370 2.20852 A10 2.21032 0.00017 0.00161 -0.00165 -0.00065 2.20968 A11 1.99237 -0.00017 0.00129 -0.00358 -0.00241 1.98996 A12 2.08032 0.00000 -0.00170 0.00544 0.00313 2.08345 A13 1.96653 -0.00047 -0.00045 0.00344 0.00299 1.96952 A14 1.88482 0.00097 -0.00067 -0.01117 -0.01188 1.87294 A15 1.86545 -0.00151 0.00168 0.00164 0.00338 1.86884 A16 1.93698 -0.00029 0.00242 0.00066 0.00310 1.94008 A17 1.90485 0.00203 -0.00281 -0.00287 -0.00571 1.89914 A18 1.90302 -0.00080 -0.00018 0.00863 0.00847 1.91149 A19 1.92091 -0.00032 0.00243 -0.00032 0.00215 1.92306 A20 1.89555 0.00055 -0.00247 0.00289 0.00042 1.89598 A21 1.92189 -0.00105 0.00062 -0.00144 -0.00094 1.92095 A22 1.87147 0.00011 0.00039 -0.00189 -0.00150 1.86997 A23 1.92525 0.00034 0.00157 0.00070 0.00228 1.92753 A24 1.92795 0.00041 -0.00256 0.00009 -0.00244 1.92551 A25 1.91953 -0.00041 -0.00055 -0.00129 -0.00192 1.91761 A26 1.91574 -0.00088 0.00071 0.00001 0.00073 1.91646 A27 1.90441 0.00052 -0.00263 -0.00117 -0.00378 1.90063 A28 1.92398 0.00045 0.00086 0.00028 0.00117 1.92515 A29 1.92912 0.00006 -0.00092 0.00033 -0.00060 1.92852 A30 1.87039 0.00026 0.00259 0.00191 0.00450 1.87488 A31 1.91889 -0.00091 0.00336 -0.00559 -0.00234 1.91656 A32 1.89001 0.00338 -0.00301 0.00716 0.00412 1.89413 A33 1.97962 -0.00204 0.00526 -0.00007 0.00531 1.98493 A34 1.95528 -0.00117 -0.00564 -0.00722 -0.01280 1.94248 A35 1.90237 0.00111 -0.00101 0.00889 0.00781 1.91017 A36 1.81653 -0.00039 0.00079 -0.00326 -0.00263 1.81390 A37 1.91224 0.00020 0.00286 -0.00579 -0.00305 1.90918 A38 1.90843 0.00053 0.00982 -0.01730 -0.00742 1.90101 A39 1.97181 -0.00197 0.00555 0.00347 0.00911 1.98092 A40 1.95074 -0.00094 -0.01186 0.00578 -0.00616 1.94458 A41 1.80754 0.00201 0.00032 0.00613 0.00617 1.81370 A42 1.91211 0.00017 -0.00730 0.00935 0.00187 1.91398 A43 2.32544 -0.00060 0.00028 0.00107 0.00156 2.32700 A44 1.93930 0.00072 -0.00061 0.00023 -0.00083 1.93847 A45 2.01765 -0.00013 0.00021 -0.00104 -0.00062 2.01703 A46 2.32220 0.00026 0.00043 0.00221 0.00287 2.32507 A47 1.94355 -0.00044 -0.00057 -0.00377 -0.00480 1.93876 A48 2.01708 0.00018 0.00015 0.00155 0.00193 2.01901 A49 1.91630 -0.00189 0.00137 0.00300 0.00362 1.91992 D1 -0.01680 0.00039 0.01659 0.00429 0.02101 0.00421 D2 -3.13453 0.00053 -0.00410 -0.00472 -0.00870 3.13996 D3 -2.16567 0.00038 0.02348 0.02679 0.05015 -2.11552 D4 0.99979 0.00052 0.00279 0.01778 0.02043 1.02023 D5 2.07996 0.00110 0.02503 0.01237 0.03743 2.11739 D6 -1.03777 0.00124 0.00434 0.00336 0.00771 -1.03005 D7 -3.11436 0.00013 0.00616 -0.00362 0.00247 -3.11190 D8 1.04916 0.00040 0.00499 -0.00314 0.00178 1.05094 D9 -0.99560 0.00028 0.00297 -0.00477 -0.00187 -0.99747 D10 -0.94505 0.00014 -0.00176 -0.02559 -0.02724 -0.97229 D11 -3.06471 0.00041 -0.00293 -0.02511 -0.02792 -3.09264 D12 1.17371 0.00029 -0.00494 -0.02674 -0.03157 1.14214 D13 1.06509 -0.00112 -0.00210 -0.01244 -0.01457 1.05051 D14 -1.05458 -0.00085 -0.00327 -0.01196 -0.01526 -1.06983 D15 -3.09934 -0.00097 -0.00529 -0.01359 -0.01890 -3.11825 D16 3.13263 -0.00094 -0.00127 -0.01059 -0.01178 3.12085 D17 0.98913 -0.00024 0.00527 -0.00279 0.00252 0.99166 D18 -1.14519 0.00051 0.00404 -0.00464 -0.00069 -1.14588 D19 1.00083 -0.00089 -0.00109 -0.01480 -0.01582 0.98501 D20 -1.14266 -0.00019 0.00545 -0.00700 -0.00152 -1.14418 D21 3.00619 0.00056 0.00422 -0.00885 -0.00473 3.00146 D22 -1.03423 -0.00043 0.00007 -0.00488 -0.00476 -1.03899 D23 3.10546 0.00026 0.00661 0.00292 0.00955 3.11500 D24 0.97113 0.00102 0.00538 0.00107 0.00633 0.97746 D25 3.11555 -0.00024 0.02097 0.01193 0.03295 -3.13469 D26 -0.00588 -0.00026 -0.00232 -0.00055 -0.00289 -0.00877 D27 -0.00009 -0.00008 -0.00134 0.00196 0.00066 0.00057 D28 -3.12152 -0.00011 -0.02464 -0.01053 -0.03517 3.12649 D29 3.14152 -0.00037 -0.00006 -0.00735 -0.00741 3.13411 D30 -0.99607 -0.00037 0.00224 -0.01217 -0.00992 -1.00599 D31 1.04927 -0.00160 0.00256 -0.00691 -0.00435 1.04492 D32 0.01846 -0.00040 -0.02166 -0.01874 -0.04037 -0.02192 D33 2.16406 -0.00040 -0.01937 -0.02356 -0.04289 2.12117 D34 -2.07379 -0.00163 -0.01905 -0.01830 -0.03731 -2.11110 D35 3.09416 -0.00042 0.00231 0.00184 0.00415 3.09831 D36 -1.14516 -0.00015 0.00273 0.00106 0.00381 -1.14136 D37 0.96800 0.00006 -0.00161 0.00211 0.00050 0.96851 D38 -1.02550 -0.00055 0.00287 -0.00104 0.00182 -1.02368 D39 1.01836 -0.00028 0.00329 -0.00181 0.00147 1.01983 D40 3.13153 -0.00007 -0.00106 -0.00076 -0.00183 3.12970 D41 1.07326 0.00127 0.00078 0.00138 0.00218 1.07544 D42 3.11713 0.00154 0.00121 0.00061 0.00183 3.11895 D43 -1.05289 0.00175 -0.00314 0.00166 -0.00147 -1.05437 D44 1.16743 0.00009 -0.00586 -0.01585 -0.02175 1.14568 D45 -0.97401 -0.00007 0.00093 -0.00804 -0.00717 -0.98117 D46 -2.98091 -0.00058 -0.00115 -0.00852 -0.00958 -2.99049 D47 -0.96403 0.00040 -0.00472 -0.01932 -0.02408 -0.98811 D48 -3.10547 0.00024 0.00207 -0.01151 -0.00949 -3.11496 D49 1.17081 -0.00027 -0.00001 -0.01199 -0.01191 1.15890 D50 -3.08246 0.00001 -0.00584 -0.02368 -0.02957 -3.11203 D51 1.05929 -0.00016 0.00095 -0.01587 -0.01498 1.04431 D52 -0.94762 -0.00067 -0.00113 -0.01635 -0.01740 -0.96502 D53 -0.01895 0.00036 0.00092 0.01745 0.01840 -0.00055 D54 2.09578 -0.00072 0.00200 0.01681 0.01882 2.11459 D55 -2.12287 -0.00007 0.00517 0.01954 0.02473 -2.09813 D56 -2.14252 0.00123 -0.00353 0.01834 0.01483 -2.12769 D57 -0.02779 0.00016 -0.00245 0.01770 0.01524 -0.01255 D58 2.03675 0.00080 0.00072 0.02043 0.02116 2.05791 D59 2.07472 0.00063 -0.00342 0.02018 0.01678 2.09150 D60 -2.09374 -0.00044 -0.00233 0.01953 0.01719 -2.07655 D61 -0.02920 0.00021 0.00083 0.02227 0.02311 -0.00609 D62 -0.01820 0.00023 -0.00030 0.01507 0.01479 -0.00341 D63 2.09998 0.00042 0.00637 -0.00693 -0.00059 2.09939 D64 -2.12637 0.00132 -0.00830 0.01046 0.00218 -2.12420 D65 -2.13736 -0.00018 0.00121 0.02181 0.02302 -2.11434 D66 -0.01917 0.00001 0.00789 -0.00019 0.00763 -0.01154 D67 2.03766 0.00091 -0.00678 0.01720 0.01040 2.04806 D68 2.09307 -0.00068 0.00478 0.01676 0.02158 2.11465 D69 -2.07193 -0.00050 0.01145 -0.00525 0.00619 -2.06574 D70 -0.01510 0.00040 -0.00322 0.01214 0.00896 -0.00614 D71 -1.15414 0.00235 0.00763 0.02553 0.03309 -1.12106 D72 2.03339 0.00244 0.01162 0.01816 0.02968 2.06307 D73 0.98984 0.00059 0.01476 0.02483 0.03960 1.02944 D74 -2.10581 0.00068 0.01874 0.01745 0.03620 -2.06961 D75 3.07884 -0.00045 0.00811 0.01898 0.02705 3.10589 D76 -0.01681 -0.00036 0.01209 0.01160 0.02365 0.00684 D77 1.14807 -0.00081 -0.01297 -0.03136 -0.04432 1.10376 D78 -2.02423 -0.00082 -0.01282 -0.03140 -0.04415 -2.06839 D79 -3.06773 -0.00033 -0.00666 -0.03279 -0.03948 -3.10721 D80 0.04315 -0.00033 -0.00651 -0.03283 -0.03932 0.00383 D81 -0.98419 -0.00026 -0.02415 -0.01828 -0.04240 -1.02659 D82 2.12669 -0.00026 -0.02400 -0.01832 -0.04224 2.08445 D83 0.04522 0.00011 -0.01677 -0.03306 -0.04995 -0.00473 D84 -3.05926 0.00020 -0.01356 -0.03908 -0.05276 -3.11202 D85 -0.05614 0.00024 0.01451 0.04201 0.05650 0.00036 D86 3.06057 0.00025 0.01465 0.04201 0.05668 3.11725 Item Value Threshold Converged? Maximum Force 0.015264 0.000450 NO RMS Force 0.002493 0.000300 NO Maximum Displacement 0.093426 0.001800 NO RMS Displacement 0.018346 0.001200 NO Predicted change in Energy=-4.948954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080215 1.266778 -0.060754 2 1 0 1.125755 2.385111 -0.061671 3 6 0 2.304120 0.640562 -0.707296 4 1 0 3.095743 1.283312 -1.099735 5 6 0 2.283733 -0.696947 -0.721594 6 1 0 3.055183 -1.356096 -1.127218 7 6 0 1.047357 -1.303867 -0.077795 8 1 0 1.046892 -2.422287 -0.107272 9 6 0 0.984380 -0.788163 1.365033 10 1 0 0.062940 -1.171706 1.872492 11 1 0 1.863949 -1.192488 1.928237 12 6 0 1.003298 0.734858 1.376845 13 1 0 0.083881 1.131145 1.879525 14 1 0 1.887840 1.111485 1.950662 15 6 0 -0.179848 -0.782504 -0.868192 16 1 0 -0.154949 -1.181956 -1.915513 17 6 0 -0.151110 0.783209 -0.855805 18 1 0 -0.099198 1.200133 -1.895811 19 6 0 -1.503442 -1.126529 -0.230726 20 6 0 -1.465363 1.165300 -0.220658 21 8 0 -2.075647 -2.180754 -0.005620 22 8 0 -1.997740 2.237066 0.018043 23 8 0 -2.207925 0.030077 0.121189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119260 0.000000 3 C 1.519245 2.202005 0.000000 4 H 2.267622 2.484430 1.092613 0.000000 5 C 2.396118 3.357900 1.337741 2.173424 0.000000 6 H 3.452146 4.342202 2.174184 2.639862 1.092769 7 C 2.570912 3.689846 2.399277 3.454525 1.520347 8 H 3.689509 4.808261 3.364773 4.349050 2.209970 9 C 2.502966 3.482117 2.842097 3.850187 2.459807 10 H 3.273912 4.185871 3.868141 4.905012 3.447696 11 H 3.258576 4.159794 3.240349 4.100673 2.728257 12 C 1.534780 2.192638 2.458592 3.288249 2.844825 13 H 2.185352 2.534990 3.444093 4.239158 3.866147 14 H 2.173056 2.500477 2.731263 3.285343 3.250863 15 C 2.537572 3.519781 2.867246 3.879523 2.469421 16 H 3.310900 4.219112 3.290650 4.160533 2.758233 17 C 1.543407 2.197072 2.463850 3.294186 2.852601 18 H 2.182404 2.503748 2.738909 3.293677 3.264362 19 C 3.525918 4.390088 4.224602 5.264505 3.842941 20 C 2.552613 2.868294 3.836817 4.646547 4.215997 21 O 4.674182 5.576669 5.256855 6.319819 4.660311 22 O 3.228231 3.128018 4.645529 5.301193 5.242758 23 O 3.517727 4.085713 4.627919 5.584815 4.627510 6 7 8 9 10 6 H 0.000000 7 C 2.266139 0.000000 8 H 2.492046 1.118808 0.000000 9 C 3.289694 1.533515 2.200443 0.000000 10 H 4.240965 2.188645 2.539996 1.119676 0.000000 11 H 3.283537 2.168731 2.514614 1.119964 1.801992 12 C 3.853914 2.504859 3.488849 1.523184 2.182871 13 H 4.904642 3.269354 4.183495 2.181593 2.302957 14 H 4.114000 3.264196 4.174905 2.183544 2.923924 15 C 3.295683 1.550025 2.184669 2.518482 2.778808 16 H 3.310088 2.199457 2.500516 3.495015 3.794281 17 C 3.864014 2.529329 3.502958 2.947994 3.363200 18 H 4.132210 3.299967 4.199324 3.969958 4.455560 19 C 4.651609 2.561526 2.863291 2.974929 2.622808 20 C 5.254963 3.525756 4.381217 3.511649 3.489783 21 O 5.316339 3.244579 3.133515 3.630670 3.019774 22 O 6.305115 4.671189 5.567320 4.456393 4.393758 23 O 5.583933 3.523615 4.081681 3.522425 3.109369 11 12 13 14 15 11 H 0.000000 12 C 2.181609 0.000000 13 H 2.927506 1.120294 0.000000 14 H 2.304206 1.119611 1.805468 0.000000 15 C 3.487866 2.956757 3.358803 3.975986 0.000000 16 H 4.341714 3.981876 4.450820 4.937628 1.121189 17 C 3.964181 2.513906 2.767366 3.484442 1.566025 18 H 4.919545 3.484574 3.780402 4.330304 2.234581 19 C 4.000600 3.511808 3.474169 4.611720 1.508847 20 C 4.610991 2.971798 2.609999 3.995185 2.421939 21 O 4.498543 4.460034 4.380183 5.511361 2.508623 22 O 5.506662 3.620663 3.003552 4.483267 3.634274 23 O 4.619551 3.519282 3.091355 4.614294 2.398387 16 17 18 19 20 16 H 0.000000 17 C 2.232682 0.000000 18 H 2.382823 1.121665 0.000000 19 C 2.158707 2.422112 3.187124 0.000000 20 C 3.177945 1.508863 2.161887 2.292168 0.000000 21 O 2.886931 3.634794 4.348513 1.220443 3.408044 22 O 4.338690 2.507460 2.888344 3.408810 1.220281 23 O 3.135585 2.398378 3.143891 1.399242 1.398925 21 22 23 21 O 0.000000 22 O 4.418570 0.000000 23 O 2.218411 2.219373 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.128743 -1.280702 -0.031396 2 1 0 -1.162139 -2.399435 -0.039404 3 6 0 -2.359437 -0.663724 -0.673919 4 1 0 -3.144073 -1.312528 -1.070405 5 6 0 -2.353575 0.673992 -0.679734 6 1 0 -3.132175 1.327285 -1.081148 7 6 0 -1.123799 1.290205 -0.032132 8 1 0 -1.135479 2.408729 -0.054514 9 6 0 -1.055088 0.766075 1.407394 10 1 0 -0.137817 1.156374 1.917251 11 1 0 -1.938940 1.157247 1.973176 12 6 0 -1.057468 -0.757106 1.409547 13 1 0 -0.133754 -1.146567 1.909678 14 1 0 -1.937813 -1.146946 1.980988 15 6 0 0.108918 0.787220 -0.825854 16 1 0 0.079583 1.193013 -1.870620 17 6 0 0.097182 -0.778759 -0.823397 18 1 0 0.049700 -1.189618 -1.866025 19 6 0 1.428761 1.141546 -0.186255 20 6 0 1.415568 -1.150579 -0.190722 21 8 0 1.989507 2.200473 0.045518 22 8 0 1.959573 -2.217993 0.041162 23 8 0 2.145794 -0.009551 0.158298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927560 0.8900550 0.6676099 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.1506585639 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003019 0.002582 0.000974 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.158765249046 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9966 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 0.003481320 -0.002183903 -0.004212218 2 1 -0.000162385 -0.000909122 -0.000781396 3 6 -0.011005034 0.009126819 0.003467015 4 1 -0.000256056 0.000308157 0.000247021 5 6 -0.011310884 -0.010640369 0.004667819 6 1 -0.000210264 -0.000130513 0.000208654 7 6 -0.001313788 0.002756933 -0.008974219 8 1 0.001847161 0.000789739 0.000572501 9 6 0.000949778 -0.001270215 -0.001529737 10 1 -0.000933148 -0.000356425 -0.001183131 11 1 0.000166634 0.000130949 0.000095996 12 6 -0.000598763 0.000498694 -0.002239946 13 1 -0.000344341 0.000425249 -0.000717889 14 1 -0.000013946 -0.000207831 -0.000051815 15 6 0.011142233 0.010292399 0.006023796 16 1 0.000002145 0.000444199 0.001538682 17 6 0.007304901 -0.008059216 0.002610412 18 1 -0.001203999 -0.001035673 0.000921179 19 6 0.000388080 0.000845338 -0.001117994 20 6 0.000650127 -0.001032523 -0.000549656 21 8 0.001107039 0.000981789 0.000599336 22 8 0.000475244 -0.000828752 0.000419050 23 8 -0.000162052 0.000054278 -0.000013461 ------------------------------------------------------------------- Cartesian Forces: Max 0.011310884 RMS 0.003861397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013291685 RMS 0.002187562 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -5.48D-04 DEPred=-4.95D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.6412D+00 7.0272D-01 Trust test= 1.11D+00 RLast= 2.34D-01 DXMaxT set to 9.76D-01 ITU= 1 1 1 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00688 0.01154 0.01233 0.01585 Eigenvalues --- 0.01830 0.02053 0.02180 0.02674 0.03024 Eigenvalues --- 0.03225 0.03457 0.03553 0.03778 0.03888 Eigenvalues --- 0.04016 0.04044 0.04755 0.04905 0.05072 Eigenvalues --- 0.05383 0.06301 0.06944 0.07710 0.07943 Eigenvalues --- 0.08470 0.08975 0.09571 0.10310 0.10553 Eigenvalues --- 0.10923 0.12146 0.14012 0.15183 0.16349 Eigenvalues --- 0.18746 0.19576 0.22437 0.26707 0.31304 Eigenvalues --- 0.31437 0.31487 0.32657 0.33005 0.34043 Eigenvalues --- 0.35474 0.35607 0.36154 0.36297 0.36434 Eigenvalues --- 0.37440 0.38614 0.39923 0.41536 0.43473 Eigenvalues --- 0.44548 0.50594 0.54809 0.60222 0.73319 Eigenvalues --- 1.17694 1.18601 3.72544 RFO step: Lambda=-6.31576978D-04 EMin= 4.46558659D-03 Quartic linear search produced a step of 0.15270. Iteration 1 RMS(Cart)= 0.01506087 RMS(Int)= 0.00025825 Iteration 2 RMS(Cart)= 0.00029974 RMS(Int)= 0.00007406 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11509 -0.00091 -0.00016 -0.00081 -0.00098 2.11412 R2 2.87096 -0.01210 0.00010 -0.00730 -0.00713 2.86383 R3 2.90031 -0.00270 0.00022 -0.00131 -0.00107 2.89925 R4 2.91662 -0.00879 -0.00282 0.00358 0.00074 2.91736 R5 2.06474 -0.00009 0.00007 0.00034 0.00041 2.06515 R6 2.52796 0.00602 -0.00009 -0.00059 -0.00062 2.52735 R7 2.06503 -0.00015 0.00012 0.00040 0.00052 2.06555 R8 2.87304 -0.01329 -0.00024 -0.00653 -0.00678 2.86626 R9 2.11424 -0.00081 -0.00010 -0.00032 -0.00042 2.11382 R10 2.89792 -0.00290 0.00029 0.00092 0.00120 2.89913 R11 2.92912 -0.01135 -0.00170 -0.00782 -0.00954 2.91959 R12 2.11588 0.00035 -0.00016 -0.00034 -0.00049 2.11539 R13 2.11642 0.00013 0.00006 0.00025 0.00031 2.11673 R14 2.87840 0.00058 -0.00011 0.00070 0.00060 2.87900 R15 2.11705 0.00011 -0.00008 -0.00104 -0.00113 2.11592 R16 2.11576 -0.00011 0.00000 0.00084 0.00084 2.11660 R17 2.11874 -0.00160 0.00010 0.00083 0.00094 2.11968 R18 2.95936 -0.00831 -0.00012 -0.00220 -0.00231 2.95705 R19 2.85131 -0.00121 -0.00015 -0.00112 -0.00126 2.85005 R20 2.11964 -0.00129 0.00023 0.00023 0.00046 2.12010 R21 2.85134 -0.00105 -0.00051 0.00024 -0.00025 2.85109 R22 2.30630 -0.00126 0.00004 -0.00032 -0.00028 2.30602 R23 2.64418 -0.00165 0.00042 -0.00244 -0.00209 2.64210 R24 2.30600 -0.00085 0.00001 -0.00024 -0.00023 2.30577 R25 2.64358 -0.00187 0.00002 -0.00157 -0.00161 2.64197 A1 1.95921 0.00018 -0.00134 0.00517 0.00369 1.96290 A2 1.92740 0.00030 -0.00099 0.00942 0.00833 1.93573 A3 1.92313 0.00113 0.00148 -0.00171 -0.00019 1.92295 A4 1.87144 0.00163 -0.00338 0.01292 0.00940 1.88085 A5 1.86956 -0.00181 0.00223 -0.01391 -0.01164 1.85792 A6 1.91128 -0.00154 0.00214 -0.01270 -0.01052 1.90076 A7 2.08754 -0.00051 0.00063 0.00037 0.00088 2.08842 A8 1.98711 0.00008 -0.00002 0.00376 0.00370 1.99080 A9 2.20852 0.00043 -0.00057 -0.00422 -0.00491 2.20361 A10 2.20968 0.00031 -0.00010 -0.00528 -0.00542 2.20425 A11 1.98996 -0.00005 -0.00037 0.00391 0.00347 1.99343 A12 2.08345 -0.00026 0.00048 0.00128 0.00172 2.08517 A13 1.96952 -0.00055 0.00046 -0.00220 -0.00171 1.96781 A14 1.87294 0.00188 -0.00181 0.01082 0.00891 1.88185 A15 1.86884 -0.00166 0.00052 -0.01123 -0.01068 1.85816 A16 1.94008 -0.00046 0.00047 -0.00082 -0.00032 1.93975 A17 1.89914 0.00226 -0.00087 0.00919 0.00830 1.90744 A18 1.91149 -0.00160 0.00129 -0.00649 -0.00516 1.90633 A19 1.92306 -0.00082 0.00033 -0.00354 -0.00318 1.91988 A20 1.89598 0.00052 0.00006 0.00208 0.00215 1.89813 A21 1.92095 -0.00057 -0.00014 0.00329 0.00307 1.92402 A22 1.86997 0.00025 -0.00023 -0.00076 -0.00100 1.86897 A23 1.92753 0.00053 0.00035 0.00211 0.00248 1.93001 A24 1.92551 0.00011 -0.00037 -0.00333 -0.00369 1.92183 A25 1.91761 -0.00048 -0.00029 0.00157 0.00123 1.91883 A26 1.91646 -0.00064 0.00011 0.00301 0.00311 1.91958 A27 1.90063 0.00049 -0.00058 -0.00404 -0.00459 1.89603 A28 1.92515 0.00057 0.00018 0.00297 0.00317 1.92832 A29 1.92852 -0.00002 -0.00009 -0.00271 -0.00282 1.92570 A30 1.87488 0.00009 0.00069 -0.00091 -0.00022 1.87466 A31 1.91656 -0.00062 -0.00036 -0.00155 -0.00189 1.91467 A32 1.89413 0.00299 0.00063 -0.00029 0.00028 1.89441 A33 1.98493 -0.00211 0.00081 0.00975 0.01057 1.99550 A34 1.94248 -0.00089 -0.00195 -0.00356 -0.00551 1.93697 A35 1.91017 0.00066 0.00119 -0.00620 -0.00501 1.90516 A36 1.81390 0.00000 -0.00040 0.00193 0.00148 1.81538 A37 1.90918 0.00086 -0.00047 0.00660 0.00606 1.91524 A38 1.90101 0.00071 -0.00113 0.01475 0.01372 1.91473 A39 1.98092 -0.00181 0.00139 0.01615 0.01761 1.99853 A40 1.94458 -0.00088 -0.00094 -0.01511 -0.01617 1.92841 A41 1.81370 0.00087 0.00094 -0.00290 -0.00223 1.81147 A42 1.91398 0.00019 0.00029 -0.02099 -0.02091 1.89307 A43 2.32700 -0.00063 0.00024 0.00033 0.00069 2.32769 A44 1.93847 0.00104 -0.00013 -0.00021 -0.00059 1.93788 A45 2.01703 -0.00040 -0.00009 0.00008 0.00010 2.01714 A46 2.32507 0.00001 0.00044 -0.00050 0.00007 2.32514 A47 1.93876 0.00043 -0.00073 0.00233 0.00135 1.94010 A48 2.01901 -0.00043 0.00030 -0.00185 -0.00143 2.01758 A49 1.91992 -0.00234 0.00055 -0.00122 -0.00116 1.91875 D1 0.00421 0.00059 0.00321 0.01961 0.02288 0.02709 D2 3.13996 0.00070 -0.00133 0.00329 0.00198 -3.14125 D3 -2.11552 -0.00099 0.00766 -0.00391 0.00373 -2.11179 D4 1.02023 -0.00088 0.00312 -0.02023 -0.01717 1.00305 D5 2.11739 0.00089 0.00572 0.01140 0.01717 2.13456 D6 -1.03005 0.00100 0.00118 -0.00492 -0.00374 -1.03379 D7 -3.11190 -0.00029 0.00038 -0.01160 -0.01124 -3.12314 D8 1.05094 -0.00028 0.00027 -0.01824 -0.01800 1.03294 D9 -0.99747 -0.00031 -0.00028 -0.01651 -0.01683 -1.01430 D10 -0.97229 0.00115 -0.00416 0.00873 0.00465 -0.96764 D11 -3.09264 0.00117 -0.00426 0.00209 -0.00210 -3.09474 D12 1.14214 0.00114 -0.00482 0.00382 -0.00093 1.14121 D13 1.05051 -0.00089 -0.00223 -0.00722 -0.00944 1.04107 D14 -1.06983 -0.00088 -0.00233 -0.01386 -0.01620 -1.08603 D15 -3.11825 -0.00091 -0.00289 -0.01213 -0.01502 -3.13327 D16 3.12085 -0.00052 -0.00180 -0.01207 -0.01387 3.10698 D17 0.99166 -0.00042 0.00039 -0.00688 -0.00644 0.98522 D18 -1.14588 0.00005 -0.00011 -0.00173 -0.00186 -1.14774 D19 0.98501 -0.00027 -0.00242 -0.00859 -0.01097 0.97405 D20 -1.14418 -0.00017 -0.00023 -0.00340 -0.00354 -1.14772 D21 3.00146 0.00030 -0.00072 0.00175 0.00104 3.00251 D22 -1.03899 -0.00041 -0.00073 -0.00971 -0.01046 -1.04945 D23 3.11500 -0.00031 0.00146 -0.00453 -0.00304 3.11197 D24 0.97746 0.00015 0.00097 0.00063 0.00154 0.97901 D25 -3.13469 -0.00013 0.00503 0.01876 0.02377 -3.11092 D26 -0.00877 0.00018 -0.00044 0.01150 0.01107 0.00230 D27 0.00057 -0.00001 0.00010 0.00113 0.00127 0.00184 D28 3.12649 0.00030 -0.00537 -0.00613 -0.01143 3.11506 D29 3.13411 -0.00006 -0.00113 0.00266 0.00159 3.13570 D30 -1.00599 0.00032 -0.00152 0.00781 0.00636 -0.99963 D31 1.04492 -0.00144 -0.00066 0.00001 -0.00064 1.04429 D32 -0.02192 0.00022 -0.00616 -0.00409 -0.01024 -0.03216 D33 2.12117 0.00061 -0.00655 0.00106 -0.00547 2.11570 D34 -2.11110 -0.00115 -0.00570 -0.00674 -0.01246 -2.12357 D35 3.09831 -0.00078 0.00063 -0.01669 -0.01609 3.08222 D36 -1.14136 -0.00064 0.00058 -0.01840 -0.01783 -1.15919 D37 0.96851 -0.00052 0.00008 -0.01918 -0.01913 0.94938 D38 -1.02368 -0.00049 0.00028 -0.01266 -0.01238 -1.03606 D39 1.01983 -0.00035 0.00022 -0.01436 -0.01412 1.00571 D40 3.12970 -0.00023 -0.00028 -0.01514 -0.01541 3.11429 D41 1.07544 0.00099 0.00033 -0.00597 -0.00563 1.06981 D42 3.11895 0.00113 0.00028 -0.00767 -0.00737 3.11158 D43 -1.05437 0.00125 -0.00022 -0.00845 -0.00866 -1.06303 D44 1.14568 0.00034 -0.00332 -0.01657 -0.01988 1.12580 D45 -0.98117 -0.00007 -0.00109 -0.01106 -0.01213 -0.99330 D46 -2.99049 -0.00077 -0.00146 -0.01888 -0.02030 -3.01079 D47 -0.98811 0.00069 -0.00368 -0.01254 -0.01620 -1.00432 D48 -3.11496 0.00028 -0.00145 -0.00702 -0.00845 -3.12341 D49 1.15890 -0.00043 -0.00182 -0.01484 -0.01662 1.14228 D50 -3.11203 0.00082 -0.00451 -0.01327 -0.01779 -3.12981 D51 1.04431 0.00042 -0.00229 -0.00775 -0.01003 1.03427 D52 -0.96502 -0.00029 -0.00266 -0.01557 -0.01820 -0.98322 D53 -0.00055 -0.00007 0.00281 0.00845 0.01129 0.01074 D54 2.11459 -0.00081 0.00287 0.01515 0.01804 2.13264 D55 -2.09813 -0.00035 0.00378 0.01419 0.01799 -2.08014 D56 -2.12769 0.00099 0.00226 0.00931 0.01159 -2.11610 D57 -0.01255 0.00025 0.00233 0.01601 0.01834 0.00579 D58 2.05791 0.00070 0.00323 0.01505 0.01828 2.07619 D59 2.09150 0.00028 0.00256 0.01101 0.01357 2.10507 D60 -2.07655 -0.00045 0.00262 0.01771 0.02033 -2.05622 D61 -0.00609 0.00000 0.00353 0.01675 0.02027 0.01418 D62 -0.00341 -0.00001 0.00226 0.01382 0.01614 0.01272 D63 2.09939 0.00089 -0.00009 0.02698 0.02688 2.12627 D64 -2.12420 0.00118 0.00033 -0.00686 -0.00648 -2.13068 D65 -2.11434 -0.00064 0.00351 0.01816 0.02171 -2.09263 D66 -0.01154 0.00026 0.00117 0.03132 0.03245 0.02091 D67 2.04806 0.00056 0.00159 -0.00252 -0.00090 2.04716 D68 2.11465 -0.00099 0.00329 0.02609 0.02942 2.14407 D69 -2.06574 -0.00009 0.00095 0.03924 0.04016 -2.02557 D70 -0.00614 0.00021 0.00137 0.00541 0.00681 0.00067 D71 -1.12106 0.00214 0.00505 0.02855 0.03358 -1.08748 D72 2.06307 0.00206 0.00453 0.02232 0.02681 2.08988 D73 1.02944 0.00033 0.00605 0.02875 0.03481 1.06426 D74 -2.06961 0.00025 0.00553 0.02252 0.02804 -2.04157 D75 3.10589 -0.00039 0.00413 0.02269 0.02682 3.13271 D76 0.00684 -0.00047 0.00361 0.01646 0.02004 0.02688 D77 1.10376 -0.00068 -0.00677 -0.03964 -0.04644 1.05731 D78 -2.06839 -0.00054 -0.00674 -0.04041 -0.04718 -2.11556 D79 -3.10721 -0.00003 -0.00603 -0.02508 -0.03117 -3.13838 D80 0.00383 0.00012 -0.00600 -0.02584 -0.03190 -0.02807 D81 -1.02659 -0.00049 -0.00647 -0.05445 -0.06080 -1.08739 D82 2.08445 -0.00034 -0.00645 -0.05522 -0.06153 2.02292 D83 -0.00473 0.00057 -0.00763 -0.03386 -0.04147 -0.04620 D84 -3.11202 0.00053 -0.00806 -0.03889 -0.04695 3.12421 D85 0.00036 -0.00042 0.00863 0.03771 0.04638 0.04674 D86 3.11725 -0.00030 0.00865 0.03710 0.04581 -3.12013 Item Value Threshold Converged? Maximum Force 0.013292 0.000450 NO RMS Force 0.002188 0.000300 NO Maximum Displacement 0.091088 0.001800 NO RMS Displacement 0.015070 0.001200 NO Predicted change in Energy=-3.372187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090542 1.273178 -0.056850 2 1 0 1.136162 2.390946 -0.066870 3 6 0 2.296168 0.638410 -0.720321 4 1 0 3.092828 1.273575 -1.115517 5 6 0 2.274208 -0.698810 -0.726528 6 1 0 3.050143 -1.356800 -1.126169 7 6 0 1.047101 -1.303901 -0.071832 8 1 0 1.051045 -2.422219 -0.095987 9 6 0 0.978091 -0.781859 1.369116 10 1 0 0.049513 -1.157916 1.868529 11 1 0 1.848937 -1.191130 1.942537 12 6 0 1.012820 0.741207 1.380085 13 1 0 0.104251 1.150197 1.890920 14 1 0 1.908078 1.106052 1.945704 15 6 0 -0.173430 -0.780690 -0.861461 16 1 0 -0.137457 -1.167939 -1.913564 17 6 0 -0.147163 0.783733 -0.839057 18 1 0 -0.119675 1.191048 -1.884051 19 6 0 -1.506463 -1.132359 -0.249933 20 6 0 -1.469379 1.156712 -0.215442 21 8 0 -2.070067 -2.190034 -0.020179 22 8 0 -1.996244 2.224706 0.050248 23 8 0 -2.229945 0.019633 0.072988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118743 0.000000 3 C 1.515473 2.200907 0.000000 4 H 2.264934 2.485301 1.092832 0.000000 5 C 2.395468 3.358107 1.337415 2.170657 0.000000 6 H 3.449676 4.339474 2.171187 2.630742 1.093042 7 C 2.577489 3.695923 2.398600 3.452196 1.516758 8 H 3.695815 4.814005 3.362674 4.343640 2.205413 9 C 2.503837 3.486220 2.849603 3.856206 2.465469 10 H 3.271245 4.185809 3.869934 4.906979 3.448821 11 H 3.262748 4.168576 3.261602 4.119919 2.747207 12 C 1.534215 2.197846 2.463585 3.292093 2.846500 13 H 2.186710 2.537171 3.447464 4.240929 3.870216 14 H 2.169451 2.509434 2.734409 3.286757 3.245366 15 C 2.542321 3.522170 2.851785 3.866910 2.452721 16 H 3.303698 4.206904 3.257185 4.127058 2.728600 17 C 1.543800 2.196891 2.450527 3.288452 2.841414 18 H 2.193179 2.513768 2.737877 3.304184 3.262223 19 C 3.545183 4.408021 4.221006 5.262246 3.835177 20 C 2.567472 2.886910 3.834434 4.651616 4.209348 21 O 4.688777 5.591732 5.249219 6.312831 4.647085 22 O 3.231891 3.139000 4.640572 5.306818 5.233267 23 O 3.551601 4.119874 4.636585 5.596144 4.630634 6 7 8 9 10 6 H 0.000000 7 C 2.264201 0.000000 8 H 2.488531 1.118585 0.000000 9 C 3.293995 1.534151 2.200597 0.000000 10 H 4.244002 2.186662 2.541820 1.119415 0.000000 11 H 3.299591 2.171023 2.511532 1.120128 1.801251 12 C 3.851444 2.508327 3.491061 1.523501 2.184767 13 H 4.905725 3.280847 4.195995 2.183739 2.308870 14 H 4.099555 3.258774 4.165538 2.182095 2.930149 15 C 3.285331 1.544979 2.186299 2.510274 2.764931 16 H 3.288838 2.194001 2.507855 3.488480 3.786725 17 C 3.858378 2.524504 3.502283 2.931434 3.337619 18 H 4.136866 3.297010 4.198030 3.959867 4.430363 19 C 4.645517 2.565509 2.868499 2.986165 2.628611 20 C 5.251024 3.522487 4.378990 3.501285 3.465180 21 O 5.304154 3.241086 3.130654 3.633781 3.020779 22 O 6.298981 4.661322 5.558890 4.430070 4.351253 23 O 5.586759 3.537195 4.093420 3.551596 3.131536 11 12 13 14 15 11 H 0.000000 12 C 2.179304 0.000000 13 H 2.920343 1.119699 0.000000 14 H 2.297946 1.120055 1.805199 0.000000 15 C 3.481498 2.957682 3.373578 3.971479 0.000000 16 H 4.337720 3.976946 4.461645 4.924347 1.121685 17 C 3.952438 2.504388 2.765913 3.476032 1.564804 18 H 4.918636 3.484176 3.781827 4.334285 2.221786 19 C 4.008626 3.537512 3.519617 4.635773 1.508182 20 C 4.602223 2.979877 2.629280 4.010029 2.418750 21 O 4.495404 4.478516 4.420079 5.527614 2.508234 22 O 5.480338 3.608837 2.992444 4.481949 3.631290 23 O 4.647412 3.569972 3.167258 4.670183 2.396448 16 17 18 19 20 16 H 0.000000 17 C 2.227933 0.000000 18 H 2.359239 1.121906 0.000000 19 C 2.154789 2.422018 3.160972 0.000000 20 C 3.172009 1.508729 2.146424 2.289631 0.000000 21 O 2.892156 3.634751 4.325479 1.220293 3.405828 22 O 4.338396 2.507262 2.886429 3.405859 1.220159 23 O 3.120132 2.398678 3.107322 1.398137 1.398070 21 22 23 21 O 0.000000 22 O 4.415919 0.000000 23 O 2.217402 2.217539 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.151286 -1.279043 -0.044191 2 1 0 -1.194497 -2.396542 -0.074449 3 6 0 -2.356231 -0.634945 -0.699862 4 1 0 -3.150328 -1.264547 -1.108873 5 6 0 -2.337097 0.702213 -0.681956 6 1 0 -3.113209 1.365676 -1.072095 7 6 0 -1.113284 1.297973 -0.012698 8 1 0 -1.119534 2.416534 -0.016753 9 6 0 -1.047559 0.750241 1.418836 10 1 0 -0.121311 1.119177 1.927795 11 1 0 -1.921019 1.147325 1.996832 12 6 0 -1.079081 -0.772845 1.402309 13 1 0 -0.171205 -1.189073 1.908512 14 1 0 -1.975281 -1.149660 1.958509 15 6 0 0.110761 0.791581 -0.807834 16 1 0 0.077173 1.197616 -1.852910 17 6 0 0.087755 -0.773043 -0.813645 18 1 0 0.064322 -1.161552 -1.865874 19 6 0 1.441171 1.134955 -0.185968 20 6 0 1.408853 -1.154437 -0.192757 21 8 0 2.001819 2.189493 0.064506 22 8 0 1.937176 -2.225943 0.055312 23 8 0 2.166114 -0.021156 0.118419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2932553 0.8891156 0.6671994 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.1336525791 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004078 0.000828 0.003688 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159072266702 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9966 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 -0.002008619 -0.003353611 -0.006064301 2 1 0.000020048 -0.000869076 -0.000182776 3 6 -0.006901763 0.009507246 0.005289497 4 1 -0.000528752 0.000516627 -0.000326044 5 6 -0.007585229 -0.010667394 0.005376406 6 1 -0.000591422 -0.000338332 -0.000391608 7 6 -0.001663844 0.002291589 -0.006995351 8 1 0.001406878 0.000581487 0.000610840 9 6 0.002062159 -0.001266718 -0.001376805 10 1 -0.001094870 -0.000179055 -0.001066636 11 1 0.000148371 -0.000046667 -0.000119346 12 6 0.001492588 0.000593032 -0.002079112 13 1 -0.000607520 0.000366015 -0.000901792 14 1 -0.000186155 -0.000204738 0.000246044 15 6 0.008714932 0.009361032 0.004179823 16 1 -0.000103844 0.000088680 0.001282963 17 6 0.004061835 -0.007302906 0.000223655 18 1 0.000660529 0.000261235 0.000827076 19 6 0.000855455 -0.000129148 -0.000646305 20 6 0.001367973 0.000458114 0.000454571 21 8 0.000694893 0.000476807 0.000164011 22 8 0.000140458 -0.000165824 0.000141758 23 8 -0.000354101 0.000021607 0.001353434 ------------------------------------------------------------------- Cartesian Forces: Max 0.010667394 RMS 0.003315560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010587336 RMS 0.001800232 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -3.07D-04 DEPred=-3.37D-04 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.6412D+00 6.3859D-01 Trust test= 9.10D-01 RLast= 2.13D-01 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00828 0.01153 0.01236 0.01654 Eigenvalues --- 0.01831 0.02075 0.02198 0.02666 0.03092 Eigenvalues --- 0.03338 0.03391 0.03620 0.03822 0.03927 Eigenvalues --- 0.04018 0.04173 0.04747 0.04913 0.05083 Eigenvalues --- 0.05405 0.06846 0.07133 0.07705 0.07942 Eigenvalues --- 0.08298 0.08942 0.09631 0.10304 0.10508 Eigenvalues --- 0.10881 0.12112 0.14011 0.15112 0.16243 Eigenvalues --- 0.18660 0.18993 0.22606 0.26823 0.31312 Eigenvalues --- 0.31436 0.31462 0.32546 0.32997 0.34046 Eigenvalues --- 0.35456 0.35605 0.36117 0.36322 0.36440 Eigenvalues --- 0.37433 0.38560 0.39931 0.41529 0.43455 Eigenvalues --- 0.44410 0.49942 0.54850 0.60020 0.72102 Eigenvalues --- 1.17693 1.18644 2.81491 RFO step: Lambda=-3.56169538D-04 EMin= 4.28827547D-03 Quartic linear search produced a step of -0.05368. Iteration 1 RMS(Cart)= 0.00816091 RMS(Int)= 0.00004734 Iteration 2 RMS(Cart)= 0.00005716 RMS(Int)= 0.00001547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11412 -0.00087 0.00005 -0.00087 -0.00081 2.11330 R2 2.86383 -0.00931 0.00038 -0.00404 -0.00367 2.86016 R3 2.89925 -0.00244 0.00006 0.00012 0.00018 2.89942 R4 2.91736 -0.00834 -0.00004 -0.00525 -0.00530 2.91206 R5 2.06515 0.00003 -0.00002 0.00049 0.00046 2.06562 R6 2.52735 0.00678 0.00003 0.00199 0.00201 2.52936 R7 2.06555 -0.00007 -0.00003 0.00024 0.00021 2.06576 R8 2.86626 -0.01059 0.00036 -0.00527 -0.00490 2.86136 R9 2.11382 -0.00059 0.00002 -0.00028 -0.00025 2.11357 R10 2.89913 -0.00313 -0.00006 -0.00066 -0.00072 2.89840 R11 2.91959 -0.00785 0.00051 -0.00701 -0.00648 2.91310 R12 2.11539 0.00049 0.00003 0.00079 0.00081 2.11620 R13 2.11673 0.00007 -0.00002 -0.00039 -0.00041 2.11633 R14 2.87900 0.00037 -0.00003 0.00045 0.00043 2.87943 R15 2.11592 0.00022 0.00006 -0.00009 -0.00003 2.11590 R16 2.11660 -0.00009 -0.00005 -0.00002 -0.00007 2.11653 R17 2.11968 -0.00124 -0.00005 0.00072 0.00067 2.12035 R18 2.95705 -0.00667 0.00012 -0.00822 -0.00811 2.94894 R19 2.85005 -0.00082 0.00007 0.00044 0.00051 2.85056 R20 2.12010 -0.00066 -0.00002 0.00065 0.00062 2.12072 R21 2.85109 -0.00062 0.00001 -0.00166 -0.00166 2.84943 R22 2.30602 -0.00070 0.00002 -0.00035 -0.00033 2.30568 R23 2.64210 -0.00020 0.00011 0.00210 0.00223 2.64432 R24 2.30577 -0.00017 0.00001 -0.00025 -0.00023 2.30553 R25 2.64197 -0.00051 0.00009 0.00168 0.00177 2.64374 A1 1.96290 0.00000 -0.00020 -0.00147 -0.00172 1.96118 A2 1.93573 0.00023 -0.00045 -0.00250 -0.00299 1.93274 A3 1.92295 0.00052 0.00001 0.00395 0.00396 1.92691 A4 1.88085 0.00005 -0.00050 -0.01026 -0.01078 1.87006 A5 1.85792 -0.00007 0.00063 0.00225 0.00290 1.86082 A6 1.90076 -0.00078 0.00056 0.00833 0.00888 1.90964 A7 2.08842 -0.00054 -0.00005 0.00166 0.00162 2.09004 A8 1.99080 -0.00012 -0.00020 0.00077 0.00055 1.99135 A9 2.20361 0.00069 0.00026 -0.00232 -0.00204 2.20157 A10 2.20425 0.00082 0.00029 -0.00153 -0.00124 2.20301 A11 1.99343 -0.00060 -0.00019 -0.00074 -0.00093 1.99249 A12 2.08517 -0.00020 -0.00009 0.00240 0.00230 2.08747 A13 1.96781 -0.00053 0.00009 0.00039 0.00047 1.96828 A14 1.88185 0.00092 -0.00048 -0.00378 -0.00426 1.87759 A15 1.85816 -0.00060 0.00057 -0.00299 -0.00239 1.85577 A16 1.93975 -0.00033 0.00002 -0.00158 -0.00156 1.93819 A17 1.90744 0.00192 -0.00045 0.00408 0.00363 1.91107 A18 1.90633 -0.00147 0.00028 0.00390 0.00415 1.91048 A19 1.91988 -0.00061 0.00017 -0.00357 -0.00339 1.91648 A20 1.89813 0.00022 -0.00012 0.00202 0.00192 1.90005 A21 1.92402 -0.00048 -0.00016 -0.00060 -0.00081 1.92321 A22 1.86897 0.00030 0.00005 0.00118 0.00123 1.87020 A23 1.93001 -0.00003 -0.00013 0.00029 0.00016 1.93017 A24 1.92183 0.00063 0.00020 0.00076 0.00096 1.92279 A25 1.91883 -0.00015 -0.00007 -0.00021 -0.00032 1.91851 A26 1.91958 -0.00097 -0.00017 0.00007 -0.00009 1.91949 A27 1.89603 0.00070 0.00025 0.00003 0.00028 1.89632 A28 1.92832 0.00026 -0.00017 0.00082 0.00065 1.92897 A29 1.92570 0.00003 0.00015 -0.00047 -0.00030 1.92540 A30 1.87466 0.00014 0.00001 -0.00024 -0.00023 1.87443 A31 1.91467 -0.00028 0.00010 -0.00736 -0.00726 1.90741 A32 1.89441 0.00264 -0.00001 0.00622 0.00619 1.90060 A33 1.99550 -0.00239 -0.00057 0.00026 -0.00029 1.99522 A34 1.93697 -0.00083 0.00030 -0.00072 -0.00039 1.93658 A35 1.90516 0.00080 0.00027 0.00300 0.00325 1.90841 A36 1.81538 0.00007 -0.00008 -0.00097 -0.00107 1.81430 A37 1.91524 0.00052 -0.00033 -0.00249 -0.00283 1.91241 A38 1.91473 0.00024 -0.00074 -0.00881 -0.00954 1.90520 A39 1.99853 -0.00254 -0.00095 -0.00245 -0.00337 1.99516 A40 1.92841 -0.00026 0.00087 0.00479 0.00563 1.93405 A41 1.81147 0.00127 0.00012 0.00466 0.00476 1.81623 A42 1.89307 0.00082 0.00112 0.00544 0.00653 1.89960 A43 2.32769 -0.00059 -0.00004 -0.00032 -0.00036 2.32733 A44 1.93788 0.00066 0.00003 -0.00025 -0.00023 1.93765 A45 2.01714 -0.00006 -0.00001 0.00068 0.00067 2.01781 A46 2.32514 0.00012 0.00000 0.00202 0.00204 2.32717 A47 1.94010 -0.00018 -0.00007 -0.00329 -0.00339 1.93671 A48 2.01758 0.00007 0.00008 0.00125 0.00134 2.01892 A49 1.91875 -0.00179 0.00006 -0.00090 -0.00086 1.91789 D1 0.02709 -0.00027 -0.00123 -0.00897 -0.01020 0.01689 D2 -3.14125 0.00056 -0.00011 -0.00481 -0.00491 3.13702 D3 -2.11179 -0.00059 -0.00020 0.00226 0.00203 -2.10976 D4 1.00305 0.00023 0.00092 0.00642 0.00732 1.01037 D5 2.13456 0.00033 -0.00092 -0.00350 -0.00442 2.13015 D6 -1.03379 0.00115 0.00020 0.00066 0.00088 -1.03291 D7 -3.12314 -0.00035 0.00060 -0.00366 -0.00308 -3.12622 D8 1.03294 0.00006 0.00097 -0.00459 -0.00364 1.02931 D9 -1.01430 0.00003 0.00090 -0.00435 -0.00347 -1.01777 D10 -0.96764 -0.00016 -0.00025 -0.01397 -0.01420 -0.98183 D11 -3.09474 0.00024 0.00011 -0.01490 -0.01475 -3.10949 D12 1.14121 0.00022 0.00005 -0.01466 -0.01459 1.12662 D13 1.04107 -0.00062 0.00051 -0.01246 -0.01198 1.02910 D14 -1.08603 -0.00021 0.00087 -0.01339 -0.01253 -1.09856 D15 -3.13327 -0.00024 0.00081 -0.01315 -0.01237 3.13755 D16 3.10698 -0.00013 0.00074 -0.00489 -0.00414 3.10284 D17 0.98522 -0.00030 0.00035 -0.00359 -0.00325 0.98197 D18 -1.14774 0.00024 0.00010 -0.00223 -0.00216 -1.14990 D19 0.97405 -0.00040 0.00059 -0.00679 -0.00618 0.96787 D20 -1.14772 -0.00056 0.00019 -0.00548 -0.00529 -1.15301 D21 3.00251 -0.00002 -0.00006 -0.00413 -0.00420 2.99830 D22 -1.04945 -0.00003 0.00056 -0.00012 0.00048 -1.04897 D23 3.11197 -0.00020 0.00016 0.00119 0.00137 3.11333 D24 0.97901 0.00035 -0.00008 0.00254 0.00246 0.98146 D25 -3.11092 -0.00105 -0.00128 -0.00412 -0.00539 -3.11631 D26 0.00230 -0.00026 -0.00059 0.00134 0.00073 0.00304 D27 0.00184 -0.00019 -0.00007 0.00044 0.00037 0.00221 D28 3.11506 0.00060 0.00061 0.00590 0.00649 3.12156 D29 3.13570 -0.00023 -0.00009 -0.00035 -0.00043 3.13526 D30 -0.99963 -0.00034 -0.00034 -0.00478 -0.00511 -1.00474 D31 1.04429 -0.00190 0.00003 -0.00364 -0.00362 1.04067 D32 -0.03216 0.00051 0.00055 0.00463 0.00519 -0.02697 D33 2.11570 0.00040 0.00029 0.00021 0.00051 2.11620 D34 -2.12357 -0.00115 0.00067 0.00134 0.00200 -2.12156 D35 3.08222 -0.00027 0.00086 -0.00659 -0.00573 3.07650 D36 -1.15919 -0.00013 0.00096 -0.00601 -0.00505 -1.16424 D37 0.94938 0.00050 0.00103 -0.00417 -0.00315 0.94624 D38 -1.03606 -0.00051 0.00066 -0.00971 -0.00904 -1.04510 D39 1.00571 -0.00037 0.00076 -0.00913 -0.00837 0.99735 D40 3.11429 0.00025 0.00083 -0.00729 -0.00646 3.10783 D41 1.06981 0.00071 0.00030 -0.00307 -0.00277 1.06704 D42 3.11158 0.00085 0.00040 -0.00249 -0.00210 3.10949 D43 -1.06303 0.00148 0.00047 -0.00065 -0.00019 -1.06322 D44 1.12580 0.00062 0.00107 -0.00642 -0.00536 1.12044 D45 -0.99330 0.00015 0.00065 -0.00492 -0.00428 -0.99758 D46 -3.01079 -0.00028 0.00109 -0.00798 -0.00688 -3.01767 D47 -1.00432 0.00052 0.00087 -0.00742 -0.00656 -1.01087 D48 -3.12341 0.00005 0.00045 -0.00592 -0.00547 -3.12889 D49 1.14228 -0.00038 0.00089 -0.00898 -0.00808 1.13420 D50 -3.12981 0.00064 0.00095 -0.01048 -0.00955 -3.13937 D51 1.03427 0.00018 0.00054 -0.00898 -0.00847 1.02580 D52 -0.98322 -0.00025 0.00098 -0.01204 -0.01108 -0.99430 D53 0.01074 0.00024 -0.00061 0.01322 0.01261 0.02336 D54 2.13264 -0.00090 -0.00097 0.01370 0.01272 2.14536 D55 -2.08014 -0.00055 -0.00097 0.01362 0.01265 -2.06749 D56 -2.11610 0.00135 -0.00062 0.01793 0.01731 -2.09879 D57 0.00579 0.00021 -0.00098 0.01841 0.01743 0.02321 D58 2.07619 0.00057 -0.00098 0.01833 0.01735 2.09355 D59 2.10507 0.00061 -0.00073 0.01583 0.01510 2.12017 D60 -2.05622 -0.00053 -0.00109 0.01631 0.01521 -2.04101 D61 0.01418 -0.00018 -0.00109 0.01623 0.01514 0.02932 D62 0.01272 -0.00005 -0.00087 0.00811 0.00724 0.01997 D63 2.12627 0.00042 -0.00144 -0.00142 -0.00287 2.12339 D64 -2.13068 0.00195 0.00035 0.00958 0.00994 -2.12073 D65 -2.09263 -0.00089 -0.00117 0.01365 0.01248 -2.08015 D66 0.02091 -0.00042 -0.00174 0.00412 0.00236 0.02328 D67 2.04716 0.00111 0.00005 0.01512 0.01518 2.06233 D68 2.14407 -0.00147 -0.00158 0.01102 0.00945 2.15352 D69 -2.02557 -0.00100 -0.00216 0.00149 -0.00067 -2.02624 D70 0.00067 0.00052 -0.00037 0.01250 0.01215 0.01282 D71 -1.08748 0.00154 -0.00180 0.00849 0.00667 -1.08081 D72 2.08988 0.00123 -0.00144 0.00473 0.00329 2.09317 D73 1.06426 0.00008 -0.00187 0.00134 -0.00053 1.06372 D74 -2.04157 -0.00023 -0.00151 -0.00241 -0.00391 -2.04549 D75 3.13271 -0.00046 -0.00144 0.00141 -0.00002 3.13269 D76 0.02688 -0.00077 -0.00108 -0.00235 -0.00340 0.02348 D77 1.05731 -0.00048 0.00249 -0.01727 -0.01476 1.04255 D78 -2.11556 -0.00024 0.00253 -0.01807 -0.01551 -2.13107 D79 -3.13838 -0.00038 0.00167 -0.01855 -0.01691 3.12790 D80 -0.02807 -0.00013 0.00171 -0.01935 -0.01765 -0.04572 D81 -1.08739 0.00035 0.00326 -0.00825 -0.00499 -1.09238 D82 2.02292 0.00059 0.00330 -0.00905 -0.00573 2.01718 D83 -0.04620 0.00078 0.00223 -0.00994 -0.00774 -0.05394 D84 3.12421 0.00055 0.00252 -0.01295 -0.01044 3.11377 D85 0.04674 -0.00043 -0.00249 0.01876 0.01624 0.06298 D86 -3.12013 -0.00024 -0.00246 0.01814 0.01567 -3.10446 Item Value Threshold Converged? Maximum Force 0.010587 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.034542 0.001800 NO RMS Displacement 0.008163 0.001200 NO Predicted change in Energy=-1.805724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082792 1.272451 -0.060488 2 1 0 1.131311 2.389667 -0.070353 3 6 0 2.289523 0.637715 -0.717513 4 1 0 3.085398 1.271347 -1.117401 5 6 0 2.269658 -0.700615 -0.719899 6 1 0 3.046486 -1.357488 -1.119952 7 6 0 1.042682 -1.303397 -0.068836 8 1 0 1.046867 -2.421651 -0.089362 9 6 0 0.977514 -0.779069 1.371052 10 1 0 0.044423 -1.148875 1.867678 11 1 0 1.844390 -1.192982 1.946731 12 6 0 1.021042 0.744019 1.378626 13 1 0 0.121950 1.159805 1.900590 14 1 0 1.925836 1.104465 1.931680 15 6 0 -0.170674 -0.778805 -0.861894 16 1 0 -0.121310 -1.165940 -1.913877 17 6 0 -0.152565 0.781447 -0.839892 18 1 0 -0.118250 1.194568 -1.882758 19 6 0 -1.507231 -1.135535 -0.260401 20 6 0 -1.471599 1.154337 -0.211625 21 8 0 -2.067860 -2.195399 -0.034428 22 8 0 -1.993836 2.220765 0.068527 23 8 0 -2.236483 0.014907 0.060163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118313 0.000000 3 C 1.513530 2.197637 0.000000 4 H 2.264398 2.483023 1.093077 0.000000 5 C 2.395092 3.356723 1.338480 2.170731 0.000000 6 H 3.448933 4.337133 2.171586 2.629125 1.093154 7 C 2.576174 3.694128 2.396520 3.449853 1.514167 8 H 3.694390 4.812097 3.361323 4.341741 2.203352 9 C 2.503822 3.484564 2.844424 3.852243 2.459242 10 H 3.264790 4.178345 3.862071 4.900582 3.442116 11 H 3.269147 4.172827 3.263096 4.123339 2.744849 12 C 1.534308 2.195416 2.452375 3.281736 2.837220 13 H 2.186718 2.532980 3.438810 4.231163 3.865330 14 H 2.169718 2.508216 2.714470 3.266394 3.226050 15 C 2.533985 3.515810 2.842525 3.856218 2.445710 16 H 3.290997 4.196425 3.239842 4.105815 2.712718 17 C 1.540994 2.197021 2.449373 3.286551 2.842194 18 H 2.183858 2.504891 2.732261 3.294696 3.262830 19 C 3.542115 4.407388 4.215294 5.255451 3.829515 20 C 2.561582 2.884638 3.829994 4.647616 4.206684 21 O 4.685432 5.590959 5.242130 6.304540 4.638784 22 O 3.222047 3.132788 4.633689 5.301550 5.228141 23 O 3.551557 4.122931 4.634371 5.593542 4.628798 6 7 8 9 10 6 H 0.000000 7 C 2.263405 0.000000 8 H 2.488581 1.118451 0.000000 9 C 3.289425 1.533768 2.199022 0.000000 10 H 4.240499 2.184144 2.540641 1.119845 0.000000 11 H 3.297975 2.171966 2.508255 1.119913 1.802242 12 C 3.842089 2.507494 3.489574 1.523729 2.185408 13 H 4.900342 3.285384 4.200263 2.184406 2.310216 14 H 4.077932 3.252664 4.158208 2.182045 2.936214 15 C 3.278961 1.541548 2.185899 2.510853 2.762930 16 H 3.271382 2.185852 2.504057 3.485376 3.785224 17 C 3.858419 2.523829 3.501681 2.932672 3.331049 18 H 4.136474 3.298167 4.201286 3.960205 4.425377 19 C 4.639443 2.562602 2.864745 2.993771 2.633729 20 C 5.248563 3.518871 4.375535 3.498725 3.453493 21 O 5.294997 3.236097 3.123417 3.640834 3.029020 22 O 6.294539 4.653926 5.551831 4.418654 4.329656 23 O 5.584433 3.536592 4.091400 3.560703 3.134331 11 12 13 14 15 11 H 0.000000 12 C 2.180051 0.000000 13 H 2.916254 1.119684 0.000000 14 H 2.298940 1.120019 1.805002 0.000000 15 C 3.481437 2.959580 3.387500 3.968138 0.000000 16 H 4.332320 3.974102 4.474196 4.912622 1.122042 17 C 3.956194 2.510095 2.780065 3.479325 1.560512 18 H 4.921111 3.483906 3.791125 4.328550 2.222412 19 C 4.013489 3.551239 3.548619 4.648523 1.508454 20 C 4.600455 2.985049 2.645918 4.017313 2.419151 21 O 4.498392 4.492018 4.449378 5.541146 2.508137 22 O 5.469306 3.603697 2.993100 4.481216 3.631394 23 O 4.655283 3.589069 3.203150 4.691973 2.397443 16 17 18 19 20 16 H 0.000000 17 C 2.224126 0.000000 18 H 2.360715 1.122237 0.000000 19 C 2.157703 2.417798 3.160805 0.000000 20 C 3.178777 1.507852 2.150780 2.290668 0.000000 21 O 2.895025 3.630253 4.325411 1.220116 3.407002 22 O 4.348109 2.507418 2.894550 3.407305 1.220035 23 O 3.124930 2.395912 3.107000 1.399316 1.399006 21 22 23 21 O 0.000000 22 O 4.417984 0.000000 23 O 2.218746 2.219180 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.148325 -1.275818 -0.058796 2 1 0 -1.197547 -2.392413 -0.096411 3 6 0 -2.350774 -0.624126 -0.707013 4 1 0 -3.144737 -1.247079 -1.126976 5 6 0 -2.329984 0.713841 -0.676374 6 1 0 -3.104020 1.380991 -1.064659 7 6 0 -1.106412 1.299423 -0.003569 8 1 0 -1.109715 2.417847 0.003384 9 6 0 -1.049992 0.739800 1.423344 10 1 0 -0.119559 1.096515 1.934325 11 1 0 -1.919926 1.140149 2.003982 12 6 0 -1.094601 -0.782978 1.393210 13 1 0 -0.198849 -1.212211 1.910007 14 1 0 -2.002847 -1.156166 1.931970 15 6 0 0.111187 0.793488 -0.802226 16 1 0 0.068217 1.206409 -1.844641 17 6 0 0.091887 -0.766818 -0.818703 18 1 0 0.063367 -1.154147 -1.871594 19 6 0 1.444459 1.134219 -0.184391 20 6 0 1.406983 -1.156129 -0.192145 21 8 0 2.004484 2.187746 0.070828 22 8 0 1.926853 -2.229553 0.064728 23 8 0 2.171046 -0.024356 0.112017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2935212 0.8902267 0.6676465 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2357264716 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002246 0.001044 0.001098 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159313311464 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9966 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 0.000483069 -0.002190196 -0.003654471 2 1 -0.000369042 -0.000379131 -0.000381301 3 6 -0.005269402 0.007973656 0.002868213 4 1 -0.000528756 0.000474312 -0.000053690 5 6 -0.005545778 -0.008890008 0.003766131 6 1 -0.000530645 -0.000310079 -0.000157273 7 6 -0.000226216 0.001327228 -0.005107966 8 1 0.001140453 0.000351753 0.000446804 9 6 0.000787118 -0.001109198 -0.000733488 10 1 -0.000824441 -0.000012704 -0.000859712 11 1 0.000153424 -0.000039470 -0.000146359 12 6 -0.000073173 0.000415463 -0.001371271 13 1 -0.000639530 0.000241754 -0.000854920 14 1 -0.000160633 -0.000135650 0.000194731 15 6 0.005771963 0.007400419 0.002719548 16 1 -0.000797262 0.000060494 0.001067257 17 6 0.005526533 -0.004809160 0.000592298 18 1 -0.000350887 -0.000155142 0.000656302 19 6 0.000288708 0.000599089 -0.000485523 20 6 0.000119459 -0.000725757 -0.000220898 21 8 0.000461575 0.000498876 0.000112815 22 8 0.000121409 -0.000359880 0.000098042 23 8 0.000462052 -0.000226669 0.001504730 ------------------------------------------------------------------- Cartesian Forces: Max 0.008890008 RMS 0.002514496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007558315 RMS 0.001394662 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.41D-04 DEPred=-1.81D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 1.6412D+00 2.6776D-01 Trust test= 1.33D+00 RLast= 8.93D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00975 0.01154 0.01236 0.01642 Eigenvalues --- 0.01833 0.02084 0.02193 0.02670 0.03172 Eigenvalues --- 0.03341 0.03608 0.03690 0.03818 0.03990 Eigenvalues --- 0.04113 0.04151 0.04751 0.04926 0.05088 Eigenvalues --- 0.05358 0.06912 0.07450 0.07654 0.07950 Eigenvalues --- 0.08086 0.08982 0.09520 0.10286 0.10536 Eigenvalues --- 0.10939 0.12278 0.13993 0.15469 0.15965 Eigenvalues --- 0.18120 0.18839 0.22739 0.27004 0.31078 Eigenvalues --- 0.31429 0.31441 0.32179 0.32981 0.34063 Eigenvalues --- 0.35477 0.35605 0.36123 0.36395 0.36440 Eigenvalues --- 0.37438 0.38419 0.39959 0.41518 0.43255 Eigenvalues --- 0.43976 0.49398 0.54835 0.61280 0.71878 Eigenvalues --- 1.17684 1.18579 1.61891 RFO step: Lambda=-2.36284883D-04 EMin= 4.57399211D-03 Quartic linear search produced a step of 0.51667. Iteration 1 RMS(Cart)= 0.00622378 RMS(Int)= 0.00002339 Iteration 2 RMS(Cart)= 0.00002461 RMS(Int)= 0.00001253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11330 -0.00039 -0.00042 0.00011 -0.00031 2.11299 R2 2.86016 -0.00673 -0.00190 -0.00284 -0.00475 2.85541 R3 2.89942 -0.00171 0.00009 0.00019 0.00028 2.89971 R4 2.91206 -0.00634 -0.00274 -0.00538 -0.00813 2.90393 R5 2.06562 -0.00009 0.00024 -0.00017 0.00007 2.06568 R6 2.52936 0.00641 0.00104 0.00274 0.00377 2.53313 R7 2.06576 -0.00013 0.00011 -0.00021 -0.00010 2.06566 R8 2.86136 -0.00756 -0.00253 -0.00370 -0.00622 2.85514 R9 2.11357 -0.00036 -0.00013 -0.00009 -0.00022 2.11335 R10 2.89840 -0.00211 -0.00037 -0.00035 -0.00072 2.89768 R11 2.91310 -0.00545 -0.00335 -0.00226 -0.00560 2.90750 R12 2.11620 0.00031 0.00042 0.00050 0.00092 2.11712 R13 2.11633 0.00006 -0.00021 -0.00032 -0.00053 2.11580 R14 2.87943 0.00038 0.00022 0.00070 0.00093 2.88036 R15 2.11590 0.00020 -0.00001 -0.00005 -0.00006 2.11583 R16 2.11653 -0.00008 -0.00004 0.00002 -0.00002 2.11651 R17 2.12035 -0.00106 0.00035 0.00019 0.00053 2.12089 R18 2.94894 -0.00532 -0.00419 -0.00542 -0.00961 2.93933 R19 2.85056 -0.00066 0.00026 0.00037 0.00064 2.85120 R20 2.12072 -0.00068 0.00032 -0.00005 0.00027 2.12099 R21 2.84943 -0.00012 -0.00086 0.00260 0.00174 2.85117 R22 2.30568 -0.00062 -0.00017 -0.00015 -0.00032 2.30536 R23 2.64432 -0.00108 0.00115 -0.00159 -0.00043 2.64389 R24 2.30553 -0.00034 -0.00012 -0.00020 -0.00032 2.30521 R25 2.64374 -0.00092 0.00091 -0.00057 0.00035 2.64409 A1 1.96118 0.00000 -0.00089 0.00339 0.00247 1.96364 A2 1.93274 0.00033 -0.00155 0.00392 0.00235 1.93509 A3 1.92691 0.00049 0.00205 -0.00402 -0.00196 1.92495 A4 1.87006 0.00082 -0.00557 0.00393 -0.00165 1.86841 A5 1.86082 -0.00013 0.00150 -0.00435 -0.00284 1.85799 A6 1.90964 -0.00158 0.00459 -0.00310 0.00147 1.91111 A7 2.09004 -0.00050 0.00084 -0.00075 0.00008 2.09011 A8 1.99135 -0.00032 0.00028 0.00077 0.00104 1.99239 A9 2.20157 0.00082 -0.00106 0.00008 -0.00098 2.20058 A10 2.20301 0.00077 -0.00064 -0.00037 -0.00104 2.20197 A11 1.99249 -0.00051 -0.00048 0.00040 -0.00010 1.99240 A12 2.08747 -0.00025 0.00119 0.00015 0.00131 2.08877 A13 1.96828 -0.00051 0.00024 0.00046 0.00070 1.96898 A14 1.87759 0.00123 -0.00220 0.00283 0.00062 1.87821 A15 1.85577 -0.00033 -0.00123 -0.00405 -0.00526 1.85051 A16 1.93819 -0.00019 -0.00081 0.00062 -0.00018 1.93801 A17 1.91107 0.00165 0.00188 0.00181 0.00369 1.91476 A18 1.91048 -0.00194 0.00215 -0.00195 0.00016 1.91064 A19 1.91648 -0.00058 -0.00175 -0.00256 -0.00431 1.91218 A20 1.90005 0.00021 0.00099 0.00086 0.00186 1.90191 A21 1.92321 -0.00026 -0.00042 0.00027 -0.00018 1.92303 A22 1.87020 0.00029 0.00064 0.00168 0.00232 1.87252 A23 1.93017 0.00003 0.00008 -0.00099 -0.00091 1.92926 A24 1.92279 0.00032 0.00050 0.00078 0.00129 1.92408 A25 1.91851 0.00002 -0.00016 0.00064 0.00045 1.91896 A26 1.91949 -0.00078 -0.00004 -0.00042 -0.00045 1.91904 A27 1.89632 0.00042 0.00015 0.00113 0.00128 1.89760 A28 1.92897 0.00024 0.00034 0.00055 0.00089 1.92986 A29 1.92540 -0.00008 -0.00016 -0.00070 -0.00084 1.92456 A30 1.87443 0.00019 -0.00012 -0.00124 -0.00136 1.87307 A31 1.90741 0.00017 -0.00375 -0.00026 -0.00402 1.90339 A32 1.90060 0.00179 0.00320 0.00151 0.00471 1.90531 A33 1.99522 -0.00204 -0.00015 -0.00110 -0.00126 1.99396 A34 1.93658 -0.00069 -0.00020 0.00182 0.00164 1.93821 A35 1.90841 0.00044 0.00168 -0.00405 -0.00238 1.90603 A36 1.81430 0.00032 -0.00055 0.00233 0.00176 1.81606 A37 1.91241 0.00098 -0.00146 0.00249 0.00101 1.91342 A38 1.90520 0.00047 -0.00493 0.00491 -0.00002 1.90518 A39 1.99516 -0.00188 -0.00174 0.00174 0.00002 1.99518 A40 1.93405 -0.00048 0.00291 -0.00125 0.00165 1.93570 A41 1.81623 0.00031 0.00246 -0.00226 0.00017 1.81641 A42 1.89960 0.00057 0.00337 -0.00610 -0.00276 1.89684 A43 2.32733 -0.00035 -0.00019 -0.00052 -0.00070 2.32663 A44 1.93765 0.00056 -0.00012 0.00020 0.00006 1.93771 A45 2.01781 -0.00020 0.00035 0.00036 0.00071 2.01852 A46 2.32717 0.00000 0.00105 -0.00120 -0.00013 2.32704 A47 1.93671 0.00028 -0.00175 0.00208 0.00029 1.93700 A48 2.01892 -0.00027 0.00069 -0.00084 -0.00013 2.01879 A49 1.91789 -0.00141 -0.00045 -0.00177 -0.00225 1.91564 D1 0.01689 0.00007 -0.00527 -0.00121 -0.00647 0.01042 D2 3.13702 0.00049 -0.00254 0.00342 0.00090 3.13792 D3 -2.10976 -0.00090 0.00105 -0.01084 -0.00981 -2.11957 D4 1.01037 -0.00048 0.00378 -0.00622 -0.00244 1.00793 D5 2.13015 0.00059 -0.00228 -0.00702 -0.00929 2.12085 D6 -1.03291 0.00101 0.00045 -0.00239 -0.00193 -1.03483 D7 -3.12622 -0.00044 -0.00159 -0.00481 -0.00641 -3.13263 D8 1.02931 -0.00024 -0.00188 -0.00564 -0.00752 1.02178 D9 -1.01777 -0.00027 -0.00179 -0.00457 -0.00637 -1.02414 D10 -0.98183 0.00030 -0.00734 0.00431 -0.00301 -0.98484 D11 -3.10949 0.00050 -0.00762 0.00348 -0.00412 -3.11361 D12 1.12662 0.00047 -0.00754 0.00455 -0.00297 1.12365 D13 1.02910 -0.00022 -0.00619 -0.00027 -0.00648 1.02261 D14 -1.09856 -0.00002 -0.00648 -0.00110 -0.00759 -1.10615 D15 3.13755 -0.00005 -0.00639 -0.00003 -0.00644 3.13111 D16 3.10284 0.00007 -0.00214 -0.00157 -0.00369 3.09915 D17 0.98197 -0.00024 -0.00168 -0.00467 -0.00635 0.97562 D18 -1.14990 -0.00004 -0.00112 -0.00164 -0.00277 -1.15267 D19 0.96787 -0.00014 -0.00319 -0.00059 -0.00376 0.96410 D20 -1.15301 -0.00045 -0.00273 -0.00370 -0.00642 -1.15943 D21 2.99830 -0.00025 -0.00217 -0.00067 -0.00284 2.99546 D22 -1.04897 -0.00024 0.00025 -0.00132 -0.00105 -1.05002 D23 3.11333 -0.00055 0.00071 -0.00443 -0.00371 3.10963 D24 0.98146 -0.00035 0.00127 -0.00140 -0.00013 0.98134 D25 -3.11631 -0.00057 -0.00278 -0.00564 -0.00841 -3.12471 D26 0.00304 -0.00003 0.00038 0.00341 0.00379 0.00683 D27 0.00221 -0.00013 0.00019 -0.00067 -0.00047 0.00174 D28 3.12156 0.00040 0.00336 0.00837 0.01172 3.13328 D29 3.13526 -0.00012 -0.00022 -0.00248 -0.00270 3.13256 D30 -1.00474 0.00017 -0.00264 0.00060 -0.00204 -1.00679 D31 1.04067 -0.00164 -0.00187 -0.00233 -0.00421 1.03647 D32 -0.02697 0.00039 0.00268 0.00591 0.00860 -0.01838 D33 2.11620 0.00068 0.00026 0.00898 0.00926 2.12546 D34 -2.12156 -0.00113 0.00104 0.00606 0.00709 -2.11447 D35 3.07650 -0.00039 -0.00296 -0.00491 -0.00786 3.06863 D36 -1.16424 -0.00025 -0.00261 -0.00384 -0.00644 -1.17069 D37 0.94624 0.00012 -0.00163 -0.00216 -0.00378 0.94245 D38 -1.04510 -0.00032 -0.00467 -0.00202 -0.00669 -1.05179 D39 0.99735 -0.00018 -0.00432 -0.00095 -0.00527 0.99208 D40 3.10783 0.00019 -0.00334 0.00072 -0.00261 3.10522 D41 1.06704 0.00033 -0.00143 -0.00065 -0.00208 1.06496 D42 3.10949 0.00047 -0.00108 0.00042 -0.00066 3.10883 D43 -1.06322 0.00084 -0.00010 0.00210 0.00200 -1.06122 D44 1.12044 0.00057 -0.00277 0.00105 -0.00174 1.11870 D45 -0.99758 0.00020 -0.00221 -0.00196 -0.00418 -1.00175 D46 -3.01767 -0.00017 -0.00356 -0.00522 -0.00877 -3.02645 D47 -1.01087 0.00044 -0.00339 0.00190 -0.00149 -1.01237 D48 -3.12889 0.00008 -0.00283 -0.00110 -0.00394 -3.13282 D49 1.13420 -0.00030 -0.00417 -0.00437 -0.00853 1.12567 D50 -3.13937 0.00087 -0.00494 0.00122 -0.00374 3.14008 D51 1.02580 0.00051 -0.00438 -0.00179 -0.00618 1.01962 D52 -0.99430 0.00013 -0.00572 -0.00505 -0.01077 -1.00507 D53 0.02336 0.00001 0.00652 -0.00047 0.00604 0.02940 D54 2.14536 -0.00080 0.00657 -0.00021 0.00636 2.15172 D55 -2.06749 -0.00047 0.00654 -0.00184 0.00470 -2.06279 D56 -2.09879 0.00089 0.00895 0.00322 0.01217 -2.08662 D57 0.02321 0.00008 0.00900 0.00348 0.01248 0.03570 D58 2.09355 0.00041 0.00897 0.00186 0.01083 2.10438 D59 2.12017 0.00032 0.00780 0.00126 0.00906 2.12923 D60 -2.04101 -0.00049 0.00786 0.00152 0.00938 -2.03164 D61 0.02932 -0.00016 0.00782 -0.00010 0.00772 0.03704 D62 0.01997 -0.00013 0.00374 0.00215 0.00590 0.02587 D63 2.12339 0.00079 -0.00148 0.00907 0.00759 2.13098 D64 -2.12073 0.00140 0.00514 0.00010 0.00524 -2.11549 D65 -2.08015 -0.00106 0.00645 0.00036 0.00681 -2.07334 D66 0.02328 -0.00014 0.00122 0.00729 0.00850 0.03178 D67 2.06233 0.00047 0.00784 -0.00169 0.00615 2.06849 D68 2.15352 -0.00143 0.00488 0.00294 0.00784 2.16136 D69 -2.02624 -0.00051 -0.00034 0.00987 0.00953 -2.01671 D70 0.01282 0.00010 0.00628 0.00089 0.00718 0.02000 D71 -1.08081 0.00106 0.00345 -0.00202 0.00141 -1.07939 D72 2.09317 0.00080 0.00170 -0.00337 -0.00169 2.09148 D73 1.06372 0.00016 -0.00028 -0.00624 -0.00652 1.05721 D74 -2.04549 -0.00009 -0.00202 -0.00759 -0.00962 -2.05510 D75 3.13269 -0.00026 -0.00001 -0.00480 -0.00481 3.12788 D76 0.02348 -0.00051 -0.00176 -0.00615 -0.00791 0.01557 D77 1.04255 -0.00042 -0.00763 0.00032 -0.00729 1.03526 D78 -2.13107 -0.00005 -0.00802 0.00207 -0.00593 -2.13700 D79 3.12790 -0.00004 -0.00873 0.00282 -0.00593 3.12197 D80 -0.04572 0.00033 -0.00912 0.00457 -0.00456 -0.05029 D81 -1.09238 -0.00017 -0.00258 -0.00265 -0.00522 -1.09760 D82 2.01718 0.00020 -0.00296 -0.00090 -0.00385 2.01333 D83 -0.05394 0.00080 -0.00400 0.00947 0.00545 -0.04849 D84 3.11377 0.00060 -0.00540 0.00840 0.00298 3.11675 D85 0.06298 -0.00075 0.00839 -0.00877 -0.00039 0.06259 D86 -3.10446 -0.00045 0.00810 -0.00738 0.00071 -3.10375 Item Value Threshold Converged? Maximum Force 0.007558 0.000450 NO RMS Force 0.001395 0.000300 NO Maximum Displacement 0.032224 0.001800 NO RMS Displacement 0.006226 0.001200 NO Predicted change in Energy=-1.504310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081896 1.273263 -0.061105 2 1 0 1.127622 2.390387 -0.075103 3 6 0 2.284531 0.636824 -0.718207 4 1 0 3.076005 1.268862 -1.129290 5 6 0 2.265721 -0.703518 -0.715825 6 1 0 3.039021 -1.360191 -1.122839 7 6 0 1.041386 -1.303523 -0.064873 8 1 0 1.044384 -2.421699 -0.083436 9 6 0 0.975671 -0.776993 1.373781 10 1 0 0.036737 -1.141773 1.864169 11 1 0 1.837694 -1.194203 1.953807 12 6 0 1.024573 0.746436 1.378940 13 1 0 0.129756 1.167029 1.904315 14 1 0 1.932539 1.103634 1.928875 15 6 0 -0.164845 -0.774637 -0.860188 16 1 0 -0.109007 -1.162674 -1.911817 17 6 0 -0.149657 0.780539 -0.836945 18 1 0 -0.119198 1.196412 -1.878989 19 6 0 -1.504437 -1.136819 -0.267933 20 6 0 -1.469742 1.150936 -0.207202 21 8 0 -2.063993 -2.199038 -0.051481 22 8 0 -1.991187 2.216015 0.078768 23 8 0 -2.235408 0.010471 0.058942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118147 0.000000 3 C 1.511016 2.197044 0.000000 4 H 2.262192 2.483007 1.093112 0.000000 5 C 2.395363 3.358280 1.340476 2.172049 0.000000 6 H 3.448579 4.337975 2.172798 2.629321 1.093102 7 C 2.577107 3.694931 2.395245 3.448162 1.510874 8 H 3.695220 4.812813 3.360872 4.340684 2.200847 9 C 2.504742 3.486352 2.844013 3.855165 2.456844 10 H 3.260588 4.174561 3.858063 4.899910 3.437559 11 H 3.274064 4.179708 3.269860 4.135891 2.747893 12 C 1.534458 2.197142 2.448986 3.282152 2.833876 13 H 2.186489 2.531884 3.435374 4.230073 3.863474 14 H 2.170803 2.513871 2.710876 3.269127 3.220442 15 C 2.527210 3.507736 2.830517 3.840757 2.435888 16 H 3.282860 4.186527 3.223650 4.082771 2.698250 17 C 1.536694 2.191679 2.441317 3.275489 2.837455 18 H 2.180191 2.496826 2.727355 3.282776 3.263514 19 C 3.541242 4.405236 4.207711 5.244968 3.821315 20 C 2.558743 2.880971 3.823612 4.639825 4.201355 21 O 4.685465 5.590151 5.234147 6.293456 4.628645 22 O 3.217481 3.127467 4.627178 5.294614 5.222673 23 O 3.551557 4.122128 4.628836 5.586283 4.622792 6 7 8 9 10 6 H 0.000000 7 C 2.261205 0.000000 8 H 2.487114 1.118334 0.000000 9 C 3.290995 1.533388 2.198468 0.000000 10 H 4.240712 2.180983 2.539041 1.120331 0.000000 11 H 3.307036 2.172815 2.507279 1.119633 1.803949 12 C 3.841194 2.507431 3.489415 1.524223 2.185544 13 H 4.900441 3.288222 4.203174 2.185466 2.311024 14 H 4.075254 3.250167 4.155260 2.181854 2.939405 15 C 3.267509 1.538584 2.185953 2.508267 2.756365 16 H 3.251396 2.180469 2.501686 3.481441 3.778856 17 C 3.851251 2.521507 3.499692 2.929092 3.320549 18 H 4.133077 3.299644 4.203411 3.958987 4.416181 19 C 4.628582 2.559344 2.860322 2.995936 2.630799 20 C 5.241478 3.514313 4.370340 3.492344 3.437524 21 O 5.281308 3.231951 3.116505 3.645975 3.033247 22 O 6.287773 4.648040 5.545213 4.408786 4.309857 23 O 5.576282 3.532604 4.085677 3.558079 3.122363 11 12 13 14 15 11 H 0.000000 12 C 2.181220 0.000000 13 H 2.914605 1.119650 0.000000 14 H 2.299929 1.120009 1.804064 0.000000 15 C 3.479191 2.956700 3.391067 3.963054 0.000000 16 H 4.328243 3.969733 4.477431 4.904587 1.122325 17 C 3.954424 2.508012 2.782437 3.477023 1.555425 18 H 4.922885 3.482067 3.791600 4.326437 2.219251 19 C 4.013635 3.557349 3.563281 4.653859 1.508790 20 C 4.594429 2.983467 2.648993 4.017534 2.415984 21 O 4.500448 4.501240 4.468566 5.549929 2.507925 22 O 5.459458 3.597904 2.988543 4.478382 3.627831 23 O 4.651012 3.593260 3.215126 4.697173 2.397587 16 17 18 19 20 16 H 0.000000 17 C 2.221054 0.000000 18 H 2.359337 1.122379 0.000000 19 C 2.156443 2.415671 3.155687 0.000000 20 C 3.179639 1.508772 2.149630 2.288824 0.000000 21 O 2.890825 3.627605 4.318692 1.219944 3.405834 22 O 4.349778 2.508057 2.894260 3.405675 1.219867 23 O 3.127577 2.397076 3.104896 1.399086 1.399191 21 22 23 21 O 0.000000 22 O 4.417573 0.000000 23 O 2.218897 2.219112 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.149597 -1.274504 -0.067836 2 1 0 -1.198591 -2.390547 -0.115790 3 6 0 -2.345644 -0.614701 -0.713823 4 1 0 -3.136102 -1.231525 -1.149251 5 6 0 -2.322810 0.724895 -0.670944 6 1 0 -3.091238 1.396011 -1.063366 7 6 0 -1.101293 1.301085 0.006285 8 1 0 -1.100787 2.419317 0.021387 9 6 0 -1.047310 0.731287 1.428852 10 1 0 -0.110762 1.078112 1.936524 11 1 0 -1.912140 1.133631 2.015168 12 6 0 -1.100841 -0.791442 1.387786 13 1 0 -0.211023 -1.230540 1.906469 14 1 0 -2.013735 -1.162097 1.920384 15 6 0 0.108917 0.792485 -0.796186 16 1 0 0.061665 1.212173 -1.836015 17 6 0 0.088877 -0.762630 -0.819897 18 1 0 0.064512 -1.146853 -1.874180 19 6 0 1.445385 1.132356 -0.183987 20 6 0 1.403366 -1.156067 -0.192427 21 8 0 2.006601 2.185768 0.068246 22 8 0 1.919567 -2.230947 0.064957 23 8 0 2.170571 -0.026605 0.113264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2939458 0.8922569 0.6688712 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.4541769494 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001825 0.000252 0.000919 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159526469440 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 0.9966 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 0.001527608 -0.001236718 -0.001821576 2 1 -0.000031249 -0.000138937 -0.000027226 3 6 -0.003041667 0.005352839 0.001661395 4 1 -0.000293713 0.000354893 0.000198743 5 6 -0.003196828 -0.005713233 0.002269847 6 1 -0.000262445 -0.000244860 0.000095523 7 6 0.000474396 0.000549180 -0.003404608 8 1 0.000935758 0.000173678 0.000417649 9 6 -0.000076477 -0.000786453 -0.000325539 10 1 -0.000474765 0.000088999 -0.000570361 11 1 0.000138536 0.000001364 -0.000130087 12 6 -0.000167906 0.000384641 -0.000752753 13 1 -0.000733783 0.000110876 -0.000848540 14 1 -0.000086377 -0.000081495 0.000051813 15 6 0.003035970 0.004168233 0.001119454 16 1 -0.000972125 0.000157497 0.000723507 17 6 0.002449635 -0.002954908 -0.000262590 18 1 -0.000373097 -0.000150017 0.000383909 19 6 0.000218426 0.000466499 -0.000103134 20 6 -0.000047443 -0.000571337 -0.000094410 21 8 0.000230907 0.000165361 0.000128077 22 8 0.000022034 -0.000065040 0.000089600 23 8 0.000724604 -0.000031059 0.001201308 ------------------------------------------------------------------- Cartesian Forces: Max 0.005713233 RMS 0.001522602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004632766 RMS 0.000873965 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.13D-04 DEPred=-1.50D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 1.6412D+00 1.8605D-01 Trust test= 1.42D+00 RLast= 6.20D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00496 0.01022 0.01164 0.01236 0.01577 Eigenvalues --- 0.01828 0.02095 0.02191 0.02690 0.03167 Eigenvalues --- 0.03368 0.03590 0.03620 0.03850 0.03986 Eigenvalues --- 0.04003 0.04154 0.04752 0.04842 0.05071 Eigenvalues --- 0.05265 0.06916 0.07483 0.07775 0.07957 Eigenvalues --- 0.08132 0.08932 0.09352 0.10234 0.10578 Eigenvalues --- 0.10938 0.12264 0.13950 0.15366 0.16365 Eigenvalues --- 0.18813 0.19515 0.23114 0.27610 0.31071 Eigenvalues --- 0.31422 0.31439 0.32149 0.32973 0.34058 Eigenvalues --- 0.35494 0.35619 0.36076 0.36436 0.36619 Eigenvalues --- 0.37449 0.38208 0.39858 0.41018 0.41597 Eigenvalues --- 0.43652 0.50406 0.54841 0.61505 0.70490 Eigenvalues --- 0.97135 1.17714 1.18972 RFO step: Lambda=-1.49191642D-04 EMin= 4.96391463D-03 Quartic linear search produced a step of 0.71060. Iteration 1 RMS(Cart)= 0.00489526 RMS(Int)= 0.00002624 Iteration 2 RMS(Cart)= 0.00002613 RMS(Int)= 0.00001263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11299 -0.00014 -0.00022 -0.00043 -0.00065 2.11234 R2 2.85541 -0.00398 -0.00338 -0.00264 -0.00601 2.84939 R3 2.89971 -0.00141 0.00020 -0.00071 -0.00052 2.89919 R4 2.90393 -0.00279 -0.00578 0.00807 0.00228 2.90621 R5 2.06568 -0.00008 0.00005 0.00001 0.00006 2.06574 R6 2.53313 0.00463 0.00268 -0.00009 0.00259 2.53573 R7 2.06566 -0.00007 -0.00007 -0.00010 -0.00017 2.06550 R8 2.85514 -0.00428 -0.00442 -0.00198 -0.00639 2.84875 R9 2.11335 -0.00018 -0.00016 -0.00013 -0.00029 2.11306 R10 2.89768 -0.00124 -0.00051 -0.00006 -0.00057 2.89712 R11 2.90750 -0.00264 -0.00398 0.00034 -0.00363 2.90387 R12 2.11712 0.00012 0.00065 0.00001 0.00066 2.11778 R13 2.11580 0.00004 -0.00038 -0.00011 -0.00049 2.11531 R14 2.88036 0.00013 0.00066 0.00004 0.00071 2.88107 R15 2.11583 0.00023 -0.00005 0.00033 0.00028 2.11611 R16 2.11651 -0.00007 -0.00001 -0.00021 -0.00023 2.11628 R17 2.12089 -0.00078 0.00038 -0.00041 -0.00003 2.12086 R18 2.93933 -0.00319 -0.00683 -0.00360 -0.01044 2.92889 R19 2.85120 -0.00045 0.00045 0.00134 0.00179 2.85299 R20 2.12099 -0.00042 0.00019 -0.00095 -0.00076 2.12023 R21 2.85117 -0.00009 0.00124 -0.00027 0.00098 2.85214 R22 2.30536 -0.00023 -0.00023 0.00001 -0.00022 2.30514 R23 2.64389 -0.00053 -0.00031 0.00012 -0.00019 2.64370 R24 2.30521 -0.00005 -0.00023 0.00007 -0.00016 2.30506 R25 2.64409 -0.00058 0.00025 -0.00014 0.00011 2.64420 A1 1.96364 -0.00011 0.00175 0.00015 0.00190 1.96554 A2 1.93509 0.00020 0.00167 -0.00046 0.00121 1.93630 A3 1.92495 0.00050 -0.00139 0.00242 0.00104 1.92599 A4 1.86841 0.00064 -0.00117 0.00301 0.00182 1.87023 A5 1.85799 0.00038 -0.00202 -0.00222 -0.00424 1.85375 A6 1.91111 -0.00167 0.00105 -0.00307 -0.00203 1.90909 A7 2.09011 -0.00037 0.00005 -0.00149 -0.00145 2.08866 A8 1.99239 -0.00028 0.00074 0.00090 0.00164 1.99403 A9 2.20058 0.00065 -0.00070 0.00061 -0.00011 2.20047 A10 2.20197 0.00055 -0.00074 -0.00009 -0.00087 2.20111 A11 1.99240 -0.00035 -0.00007 0.00073 0.00065 1.99305 A12 2.08877 -0.00020 0.00093 -0.00064 0.00025 2.08903 A13 1.96898 -0.00038 0.00050 -0.00246 -0.00196 1.96702 A14 1.87821 0.00075 0.00044 0.00041 0.00085 1.87905 A15 1.85051 0.00035 -0.00374 0.00066 -0.00307 1.84744 A16 1.93801 -0.00008 -0.00013 -0.00217 -0.00230 1.93571 A17 1.91476 0.00114 0.00262 0.00623 0.00886 1.92362 A18 1.91064 -0.00185 0.00012 -0.00272 -0.00261 1.90803 A19 1.91218 -0.00044 -0.00306 -0.00059 -0.00365 1.90852 A20 1.90191 0.00017 0.00132 0.00016 0.00148 1.90339 A21 1.92303 -0.00006 -0.00013 -0.00019 -0.00033 1.92271 A22 1.87252 0.00023 0.00165 0.00085 0.00250 1.87502 A23 1.92926 0.00009 -0.00065 -0.00043 -0.00109 1.92817 A24 1.92408 0.00002 0.00092 0.00023 0.00115 1.92523 A25 1.91896 0.00021 0.00032 0.00122 0.00153 1.92050 A26 1.91904 -0.00068 -0.00032 -0.00201 -0.00233 1.91671 A27 1.89760 0.00017 0.00091 0.00069 0.00161 1.89921 A28 1.92986 0.00019 0.00063 -0.00081 -0.00017 1.92969 A29 1.92456 -0.00018 -0.00060 -0.00011 -0.00071 1.92385 A30 1.87307 0.00028 -0.00097 0.00101 0.00004 1.87311 A31 1.90339 0.00043 -0.00285 0.00216 -0.00073 1.90267 A32 1.90531 0.00108 0.00335 0.00297 0.00633 1.91165 A33 1.99396 -0.00157 -0.00089 -0.00226 -0.00317 1.99079 A34 1.93821 -0.00059 0.00116 0.00056 0.00172 1.93993 A35 1.90603 0.00034 -0.00169 -0.00269 -0.00439 1.90164 A36 1.81606 0.00026 0.00125 -0.00082 0.00041 1.81647 A37 1.91342 0.00061 0.00072 -0.00176 -0.00105 1.91237 A38 1.90518 0.00056 -0.00001 -0.00151 -0.00153 1.90365 A39 1.99518 -0.00149 0.00002 -0.00694 -0.00690 1.98828 A40 1.93570 -0.00045 0.00118 0.00484 0.00602 1.94172 A41 1.81641 0.00027 0.00012 0.00196 0.00205 1.81846 A42 1.89684 0.00045 -0.00196 0.00390 0.00191 1.89874 A43 2.32663 -0.00012 -0.00050 -0.00040 -0.00087 2.32576 A44 1.93771 0.00013 0.00004 0.00044 0.00043 1.93814 A45 2.01852 -0.00001 0.00050 -0.00002 0.00051 2.01903 A46 2.32704 0.00007 -0.00009 0.00018 0.00010 2.32714 A47 1.93700 -0.00002 0.00021 -0.00053 -0.00034 1.93666 A48 2.01879 -0.00004 -0.00009 0.00039 0.00031 2.01909 A49 1.91564 -0.00061 -0.00160 -0.00013 -0.00179 1.91385 D1 0.01042 0.00000 -0.00460 -0.00301 -0.00760 0.00283 D2 3.13792 0.00015 0.00064 -0.00114 -0.00050 3.13742 D3 -2.11957 -0.00062 -0.00697 -0.00457 -0.01154 -2.13111 D4 1.00793 -0.00047 -0.00174 -0.00271 -0.00444 1.00348 D5 2.12085 0.00081 -0.00660 -0.00140 -0.00799 2.11286 D6 -1.03483 0.00096 -0.00137 0.00047 -0.00089 -1.03573 D7 -3.13263 -0.00017 -0.00456 0.00586 0.00130 -3.13134 D8 1.02178 -0.00011 -0.00535 0.00738 0.00204 1.02382 D9 -1.02414 -0.00016 -0.00453 0.00690 0.00238 -1.02176 D10 -0.98484 0.00023 -0.00214 0.00773 0.00559 -0.97926 D11 -3.11361 0.00030 -0.00293 0.00925 0.00633 -3.10728 D12 1.12365 0.00025 -0.00211 0.00877 0.00667 1.13032 D13 1.02261 0.00018 -0.00461 0.00518 0.00056 1.02318 D14 -1.10615 0.00025 -0.00539 0.00670 0.00130 -1.10485 D15 3.13111 0.00020 -0.00457 0.00622 0.00164 3.13276 D16 3.09915 0.00014 -0.00262 0.00472 0.00210 3.10126 D17 0.97562 -0.00005 -0.00451 0.00080 -0.00370 0.97192 D18 -1.15267 -0.00003 -0.00197 0.00168 -0.00029 -1.15297 D19 0.96410 -0.00026 -0.00267 0.00451 0.00184 0.96594 D20 -1.15943 -0.00045 -0.00456 0.00059 -0.00396 -1.16340 D21 2.99546 -0.00043 -0.00202 0.00147 -0.00056 2.99490 D22 -1.05002 -0.00039 -0.00075 0.00369 0.00295 -1.04708 D23 3.10963 -0.00058 -0.00263 -0.00022 -0.00285 3.10678 D24 0.98134 -0.00056 -0.00009 0.00065 0.00055 0.98189 D25 -3.12471 -0.00020 -0.00597 -0.00228 -0.00824 -3.13296 D26 0.00683 0.00001 0.00269 -0.00141 0.00129 0.00811 D27 0.00174 -0.00005 -0.00034 -0.00030 -0.00062 0.00112 D28 3.13328 0.00016 0.00833 0.00057 0.00891 -3.14100 D29 3.13256 0.00014 -0.00192 0.00594 0.00402 3.13658 D30 -1.00679 0.00032 -0.00145 0.00189 0.00043 -1.00635 D31 1.03647 -0.00128 -0.00299 -0.00072 -0.00371 1.03275 D32 -0.01838 0.00034 0.00611 0.00675 0.01287 -0.00550 D33 2.12546 0.00053 0.00658 0.00270 0.00929 2.13475 D34 -2.11447 -0.00107 0.00504 0.00009 0.00514 -2.10933 D35 3.06863 -0.00021 -0.00559 0.00193 -0.00365 3.06498 D36 -1.17069 -0.00009 -0.00458 0.00271 -0.00187 -1.17256 D37 0.94245 0.00000 -0.00269 0.00298 0.00029 0.94274 D38 -1.05179 -0.00023 -0.00475 -0.00226 -0.00701 -1.05879 D39 0.99208 -0.00011 -0.00374 -0.00148 -0.00522 0.98686 D40 3.10522 -0.00001 -0.00185 -0.00121 -0.00306 3.10216 D41 1.06496 -0.00008 -0.00148 0.00232 0.00085 1.06581 D42 3.10883 0.00004 -0.00047 0.00310 0.00263 3.11146 D43 -1.06122 0.00014 0.00142 0.00337 0.00480 -1.05643 D44 1.11870 0.00063 -0.00123 0.00987 0.00863 1.12733 D45 -1.00175 0.00041 -0.00297 0.00602 0.00304 -0.99872 D46 -3.02645 0.00031 -0.00623 0.00643 0.00021 -3.02624 D47 -1.01237 0.00022 -0.00106 0.00892 0.00786 -1.00451 D48 -3.13282 0.00001 -0.00280 0.00506 0.00227 -3.13056 D49 1.12567 -0.00009 -0.00606 0.00548 -0.00056 1.12511 D50 3.14008 0.00078 -0.00265 0.00937 0.00672 -3.13638 D51 1.01962 0.00056 -0.00439 0.00551 0.00112 1.02075 D52 -1.00507 0.00046 -0.00766 0.00593 -0.00170 -1.00677 D53 0.02940 -0.00004 0.00429 -0.00742 -0.00313 0.02627 D54 2.15172 -0.00063 0.00452 -0.00966 -0.00515 2.14657 D55 -2.06279 -0.00028 0.00334 -0.00899 -0.00564 -2.06844 D56 -2.08662 0.00049 0.00865 -0.00627 0.00238 -2.08424 D57 0.03570 -0.00010 0.00887 -0.00851 0.00036 0.03606 D58 2.10438 0.00026 0.00769 -0.00783 -0.00014 2.10424 D59 2.12923 0.00014 0.00644 -0.00720 -0.00075 2.12848 D60 -2.03164 -0.00045 0.00666 -0.00944 -0.00277 -2.03441 D61 0.03704 -0.00009 0.00549 -0.00876 -0.00327 0.03377 D62 0.02587 -0.00012 0.00419 -0.00726 -0.00306 0.02281 D63 2.13098 0.00070 0.00539 -0.00719 -0.00180 2.12918 D64 -2.11549 0.00117 0.00372 0.00074 0.00446 -2.11103 D65 -2.07334 -0.00099 0.00484 -0.01222 -0.00738 -2.08072 D66 0.03178 -0.00017 0.00604 -0.01215 -0.00612 0.02566 D67 2.06849 0.00029 0.00437 -0.00422 0.00014 2.06863 D68 2.16136 -0.00126 0.00557 -0.00886 -0.00328 2.15808 D69 -2.01671 -0.00044 0.00677 -0.00879 -0.00202 -2.01873 D70 0.02000 0.00002 0.00510 -0.00086 0.00424 0.02424 D71 -1.07939 0.00053 0.00100 -0.00512 -0.00413 -1.08352 D72 2.09148 0.00028 -0.00120 -0.00599 -0.00721 2.08427 D73 1.05721 0.00026 -0.00463 -0.00592 -0.01055 1.04666 D74 -2.05510 0.00001 -0.00683 -0.00679 -0.01363 -2.06873 D75 3.12788 -0.00012 -0.00342 -0.00699 -0.01042 3.11745 D76 0.01557 -0.00037 -0.00562 -0.00786 -0.01351 0.00206 D77 1.03526 -0.00016 -0.00518 0.01221 0.00703 1.04229 D78 -2.13700 0.00020 -0.00421 0.01399 0.00979 -2.12721 D79 3.12197 -0.00004 -0.00422 0.00758 0.00336 3.12533 D80 -0.05029 0.00032 -0.00324 0.00936 0.00612 -0.04417 D81 -1.09760 -0.00021 -0.00371 0.01599 0.01229 -1.08531 D82 2.01333 0.00015 -0.00274 0.01778 0.01505 2.02838 D83 -0.04849 0.00060 0.00388 0.01423 0.01809 -0.03039 D84 3.11675 0.00041 0.00212 0.01354 0.01563 3.13238 D85 0.06259 -0.00060 -0.00028 -0.01489 -0.01517 0.04742 D86 -3.10375 -0.00031 0.00050 -0.01345 -0.01294 -3.11669 Item Value Threshold Converged? Maximum Force 0.004633 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.030603 0.001800 NO RMS Displacement 0.004896 0.001200 NO Predicted change in Energy=-1.193967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082613 1.273871 -0.061004 2 1 0 1.127644 2.390677 -0.074922 3 6 0 2.281393 0.636965 -0.717391 4 1 0 3.068940 1.269245 -1.135665 5 6 0 2.263350 -0.704760 -0.714431 6 1 0 3.033594 -1.360309 -1.128751 7 6 0 1.042386 -1.304763 -0.064991 8 1 0 1.050583 -2.422802 -0.080803 9 6 0 0.974489 -0.778425 1.373314 10 1 0 0.032505 -1.143644 1.858298 11 1 0 1.834822 -1.194887 1.955883 12 6 0 1.020553 0.745468 1.377975 13 1 0 0.121655 1.164546 1.897886 14 1 0 1.924395 1.103846 1.933661 15 6 0 -0.160274 -0.771300 -0.858942 16 1 0 -0.108431 -1.163972 -1.909038 17 6 0 -0.147282 0.778433 -0.840134 18 1 0 -0.115497 1.197526 -1.880413 19 6 0 -1.499962 -1.134496 -0.265122 20 6 0 -1.464847 1.151808 -0.205651 21 8 0 -2.060542 -2.197234 -0.054612 22 8 0 -1.985909 2.218108 0.076083 23 8 0 -2.226114 0.011838 0.075136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117801 0.000000 3 C 1.507834 2.195315 0.000000 4 H 2.258409 2.480205 1.093143 0.000000 5 C 2.395012 3.358650 1.341849 2.173272 0.000000 6 H 3.447508 4.337407 2.173506 2.629801 1.093015 7 C 2.578951 3.696437 2.393966 3.446561 1.507491 8 H 3.696864 4.814099 3.358915 4.337938 2.196351 9 C 2.506168 3.487700 2.842952 3.856767 2.454642 10 H 3.260495 4.174697 3.855158 4.899570 3.433399 11 H 3.275426 4.180974 3.271315 4.141577 2.748534 12 C 1.534184 2.197519 2.447866 3.284603 2.832996 13 H 2.184638 2.531280 3.432562 4.230824 3.860746 14 H 2.171680 2.514985 2.715420 3.279954 3.224645 15 C 2.522736 3.503072 2.822230 3.829911 2.428840 16 H 3.282817 4.186573 3.220970 4.076069 2.695052 17 C 1.537903 2.193243 2.435886 3.266851 2.833163 18 H 2.179804 2.495757 2.722486 3.271151 3.261460 19 C 3.537173 4.400834 4.200151 5.235522 3.814325 20 C 2.554481 2.876264 3.815921 4.629680 4.195850 21 O 4.682738 5.586938 5.227271 6.284644 4.621568 22 O 3.213442 3.121985 4.619467 5.283954 5.217688 23 O 3.543860 4.114497 4.619146 5.575367 4.614349 6 7 8 9 10 6 H 0.000000 7 C 2.258225 0.000000 8 H 2.481817 1.118181 0.000000 9 C 3.292238 1.533089 2.196411 0.000000 10 H 4.239804 2.178270 2.536305 1.120682 0.000000 11 H 3.313515 2.173467 2.504176 1.119375 1.805684 12 C 3.843215 2.507204 3.488103 1.524596 2.185336 13 H 4.900490 3.286049 4.200855 2.185781 2.310250 14 H 4.084208 3.251761 4.154378 2.181572 2.938731 15 C 3.258914 1.536663 2.190693 2.504137 2.749400 16 H 3.243411 2.178235 2.504078 3.477814 3.770026 17 C 3.843890 2.521084 3.501338 2.929425 3.317867 18 H 4.126050 3.301197 4.207745 3.959696 4.413722 19 C 4.620603 2.555891 2.863387 2.989008 2.618674 20 C 5.234388 3.512940 4.372735 3.488451 3.430897 21 O 5.272992 3.228742 3.119402 3.641896 3.024917 22 O 6.281091 4.647698 5.548238 4.407491 4.307165 23 O 5.567465 3.526495 4.085160 3.543112 3.100994 11 12 13 14 15 11 H 0.000000 12 C 2.182198 0.000000 13 H 2.916372 1.119800 0.000000 14 H 2.300585 1.119889 1.804116 0.000000 15 C 3.476072 2.949362 3.380397 3.957354 0.000000 16 H 4.326061 3.965478 4.468512 4.903235 1.122310 17 C 3.954800 2.506977 2.778158 3.477309 1.549902 18 H 4.923876 3.480238 3.785877 4.326326 2.218487 19 C 4.007156 3.547821 3.548781 4.644464 1.509735 20 C 4.589883 2.974928 2.634771 4.008231 2.413927 21 O 4.496738 4.494992 4.458228 5.543472 2.508238 22 O 5.457121 3.591992 2.978387 4.470196 3.625435 23 O 4.635148 3.574416 3.187973 4.676893 2.398646 16 17 18 19 20 16 H 0.000000 17 C 2.217431 0.000000 18 H 2.361682 1.121975 0.000000 19 C 2.153993 2.412402 3.156618 0.000000 20 C 3.178715 1.509289 2.151200 2.287348 0.000000 21 O 2.883967 3.623839 4.317540 1.219826 3.404960 22 O 4.347884 2.508519 2.892733 3.404780 1.219785 23 O 3.131143 2.397276 3.112031 1.398983 1.399251 21 22 23 21 O 0.000000 22 O 4.417907 0.000000 23 O 2.219064 2.219309 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.146331 -1.276848 -0.065895 2 1 0 -1.192645 -2.392698 -0.112929 3 6 0 -2.340828 -0.619251 -0.709562 4 1 0 -3.126909 -1.237862 -1.150423 5 6 0 -2.321169 0.721779 -0.667000 6 1 0 -3.088401 1.390298 -1.065897 7 6 0 -1.102946 1.300727 0.006262 8 1 0 -1.109699 2.418757 0.023335 9 6 0 -1.043337 0.732183 1.428783 10 1 0 -0.103501 1.081673 1.929277 11 1 0 -1.906248 1.132495 2.018813 12 6 0 -1.091280 -0.791122 1.388327 13 1 0 -0.195669 -1.226558 1.900410 14 1 0 -1.998498 -1.164463 1.928441 15 6 0 0.103268 0.789218 -0.796694 16 1 0 0.057487 1.212704 -1.835030 17 6 0 0.088291 -0.760378 -0.823596 18 1 0 0.061528 -1.148621 -1.875917 19 6 0 1.440222 1.132937 -0.185374 20 6 0 1.402009 -1.154078 -0.193437 21 8 0 2.000967 2.188246 0.059295 22 8 0 1.920268 -2.228924 0.059524 23 8 0 2.163159 -0.023913 0.124811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940385 0.8954165 0.6706531 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7341287127 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000334 -0.000632 -0.000750 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159683488330 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9966 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 0.000374080 -0.001286756 -0.001426725 2 1 -0.000075718 0.000034412 0.000033121 3 6 -0.000897080 0.003499944 0.000591988 4 1 0.000028791 0.000177567 0.000326740 5 6 -0.000935273 -0.003275405 0.000822461 6 1 0.000057486 -0.000198719 0.000251671 7 6 0.000746676 0.000214659 -0.001779262 8 1 0.000238721 0.000044205 0.000071273 9 6 -0.000639835 -0.000374139 0.000083303 10 1 -0.000193927 0.000124872 -0.000257522 11 1 0.000113862 0.000029522 -0.000079116 12 6 -0.000197859 0.000349460 -0.000166456 13 1 -0.000683020 0.000032841 -0.000691665 14 1 -0.000020401 -0.000010956 -0.000029534 15 6 0.000192772 0.000596188 -0.000341443 16 1 -0.000776643 0.000183108 0.000330938 17 6 0.002489776 0.000442468 0.000886922 18 1 -0.000517373 -0.000323711 0.000110549 19 6 0.000249725 0.000295113 0.000478437 20 6 -0.000327281 -0.000600018 -0.000035305 21 8 0.000090138 -0.000040661 0.000175961 22 8 0.000012887 0.000047402 0.000116602 23 8 0.000669494 0.000038602 0.000527061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499944 RMS 0.000815492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003269827 RMS 0.000524865 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.57D-04 DEPred=-1.19D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 1.6412D+00 1.9604D-01 Trust test= 1.32D+00 RLast= 6.53D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 Eigenvalues --- 0.00491 0.00864 0.01159 0.01238 0.01665 Eigenvalues --- 0.01822 0.02114 0.02223 0.02685 0.03179 Eigenvalues --- 0.03333 0.03515 0.03621 0.03862 0.03953 Eigenvalues --- 0.03989 0.04196 0.04753 0.04840 0.05124 Eigenvalues --- 0.05552 0.06917 0.07510 0.07741 0.07940 Eigenvalues --- 0.08333 0.09071 0.09229 0.10297 0.10611 Eigenvalues --- 0.10942 0.12281 0.13992 0.15599 0.16592 Eigenvalues --- 0.18823 0.20694 0.23421 0.26234 0.30413 Eigenvalues --- 0.31438 0.31473 0.32940 0.33284 0.34081 Eigenvalues --- 0.34913 0.35524 0.35653 0.36239 0.36445 Eigenvalues --- 0.37432 0.37795 0.38974 0.40058 0.41841 Eigenvalues --- 0.43586 0.52517 0.54857 0.59577 0.65958 Eigenvalues --- 0.76432 1.17713 1.18960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-6.72269037D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46772 -0.46772 Iteration 1 RMS(Cart)= 0.00722267 RMS(Int)= 0.00004361 Iteration 2 RMS(Cart)= 0.00004852 RMS(Int)= 0.00001382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11234 0.00003 -0.00031 0.00067 0.00036 2.11270 R2 2.84939 -0.00131 -0.00281 0.00009 -0.00272 2.84668 R3 2.89919 -0.00090 -0.00024 0.00054 0.00030 2.89949 R4 2.90621 -0.00196 0.00107 -0.00605 -0.00498 2.90123 R5 2.06574 0.00000 0.00003 -0.00013 -0.00010 2.06564 R6 2.53573 0.00327 0.00121 0.00208 0.00330 2.53903 R7 2.06550 0.00006 -0.00008 -0.00001 -0.00008 2.06542 R8 2.84875 -0.00121 -0.00299 0.00030 -0.00268 2.84606 R9 2.11306 -0.00004 -0.00014 0.00004 -0.00010 2.11296 R10 2.89712 -0.00034 -0.00026 0.00083 0.00056 2.89768 R11 2.90387 -0.00090 -0.00170 0.00079 -0.00091 2.90296 R12 2.11778 0.00001 0.00031 -0.00006 0.00025 2.11803 R13 2.11531 0.00004 -0.00023 -0.00003 -0.00025 2.11506 R14 2.88107 -0.00006 0.00033 0.00037 0.00069 2.88176 R15 2.11611 0.00024 0.00013 0.00041 0.00054 2.11665 R16 2.11628 -0.00003 -0.00011 -0.00036 -0.00047 2.11581 R17 2.12086 -0.00041 -0.00001 -0.00049 -0.00050 2.12036 R18 2.92889 -0.00071 -0.00488 0.00028 -0.00461 2.92428 R19 2.85299 -0.00032 0.00083 -0.00027 0.00057 2.85356 R20 2.12023 -0.00024 -0.00036 -0.00010 -0.00045 2.11977 R21 2.85214 0.00006 0.00046 0.00207 0.00252 2.85467 R22 2.30514 0.00002 -0.00010 0.00012 0.00002 2.30516 R23 2.64370 -0.00021 -0.00009 -0.00090 -0.00099 2.64271 R24 2.30506 0.00006 -0.00007 0.00009 0.00002 2.30508 R25 2.64420 -0.00021 0.00005 -0.00044 -0.00039 2.64381 A1 1.96554 -0.00019 0.00089 0.00095 0.00184 1.96738 A2 1.93630 0.00012 0.00056 0.00083 0.00138 1.93768 A3 1.92599 0.00026 0.00049 -0.00299 -0.00250 1.92350 A4 1.87023 0.00041 0.00085 0.00159 0.00244 1.87267 A5 1.85375 0.00086 -0.00198 0.00207 0.00009 1.85384 A6 1.90909 -0.00150 -0.00095 -0.00240 -0.00335 1.90573 A7 2.08866 -0.00007 -0.00068 0.00035 -0.00033 2.08833 A8 1.99403 -0.00033 0.00076 -0.00120 -0.00044 1.99358 A9 2.20047 0.00039 -0.00005 0.00086 0.00080 2.20127 A10 2.20111 0.00037 -0.00040 0.00043 0.00001 2.20112 A11 1.99305 -0.00033 0.00031 -0.00017 0.00013 1.99318 A12 2.08903 -0.00004 0.00012 -0.00025 -0.00014 2.08888 A13 1.96702 -0.00023 -0.00092 0.00018 -0.00074 1.96628 A14 1.87905 0.00035 0.00040 -0.00195 -0.00156 1.87749 A15 1.84744 0.00083 -0.00144 0.00378 0.00233 1.84977 A16 1.93571 0.00013 -0.00108 0.00079 -0.00029 1.93542 A17 1.92362 0.00050 0.00414 -0.00194 0.00220 1.92582 A18 1.90803 -0.00162 -0.00122 -0.00077 -0.00199 1.90605 A19 1.90852 -0.00024 -0.00171 0.00079 -0.00091 1.90761 A20 1.90339 0.00011 0.00069 -0.00070 0.00000 1.90339 A21 1.92271 0.00004 -0.00015 -0.00032 -0.00049 1.92222 A22 1.87502 0.00014 0.00117 0.00055 0.00172 1.87674 A23 1.92817 0.00004 -0.00051 -0.00061 -0.00113 1.92704 A24 1.92523 -0.00009 0.00054 0.00031 0.00086 1.92609 A25 1.92050 0.00033 0.00072 -0.00037 0.00034 1.92083 A26 1.91671 -0.00054 -0.00109 -0.00186 -0.00294 1.91376 A27 1.89921 -0.00001 0.00075 0.00170 0.00245 1.90166 A28 1.92969 0.00007 -0.00008 -0.00072 -0.00080 1.92889 A29 1.92385 -0.00015 -0.00033 0.00087 0.00054 1.92439 A30 1.87311 0.00029 0.00002 0.00042 0.00044 1.87355 A31 1.90267 0.00056 -0.00034 0.00033 -0.00003 1.90263 A32 1.91165 0.00017 0.00296 -0.00251 0.00045 1.91210 A33 1.99079 -0.00105 -0.00148 -0.00376 -0.00522 1.98557 A34 1.93993 -0.00034 0.00080 0.00304 0.00385 1.94378 A35 1.90164 0.00027 -0.00205 0.00100 -0.00107 1.90057 A36 1.81647 0.00035 0.00019 0.00210 0.00227 1.81874 A37 1.91237 0.00063 -0.00049 0.00262 0.00212 1.91449 A38 1.90365 0.00049 -0.00071 0.00475 0.00403 1.90768 A39 1.98828 -0.00088 -0.00323 -0.00139 -0.00460 1.98368 A40 1.94172 -0.00049 0.00282 -0.00235 0.00045 1.94217 A41 1.81846 -0.00015 0.00096 -0.00265 -0.00173 1.81674 A42 1.89874 0.00033 0.00089 -0.00146 -0.00057 1.89818 A43 2.32576 0.00008 -0.00041 0.00010 -0.00029 2.32548 A44 1.93814 -0.00021 0.00020 -0.00051 -0.00037 1.93777 A45 2.01903 0.00013 0.00024 0.00040 0.00066 2.01969 A46 2.32714 0.00003 0.00005 -0.00134 -0.00126 2.32587 A47 1.93666 -0.00004 -0.00016 0.00175 0.00152 1.93818 A48 2.01909 0.00001 0.00014 -0.00038 -0.00021 2.01889 A49 1.91385 0.00007 -0.00084 -0.00002 -0.00095 1.91290 D1 0.00283 0.00002 -0.00355 0.00231 -0.00124 0.00159 D2 3.13742 0.00003 -0.00023 0.00396 0.00373 3.14115 D3 -2.13111 -0.00030 -0.00540 -0.00042 -0.00582 -2.13693 D4 1.00348 -0.00028 -0.00208 0.00123 -0.00085 1.00263 D5 2.11286 0.00080 -0.00374 0.00056 -0.00317 2.10968 D6 -1.03573 0.00082 -0.00042 0.00221 0.00179 -1.03394 D7 -3.13134 -0.00014 0.00061 0.00182 0.00242 -3.12892 D8 1.02382 -0.00010 0.00095 0.00416 0.00511 1.02894 D9 -1.02176 -0.00013 0.00111 0.00373 0.00484 -1.01692 D10 -0.97926 -0.00003 0.00261 0.00456 0.00718 -0.97208 D11 -3.10728 0.00002 0.00296 0.00691 0.00987 -3.09741 D12 1.13032 -0.00002 0.00312 0.00647 0.00960 1.13992 D13 1.02318 0.00045 0.00026 0.00663 0.00689 1.03006 D14 -1.10485 0.00050 0.00061 0.00898 0.00958 -1.09527 D15 3.13276 0.00046 0.00077 0.00854 0.00931 -3.14112 D16 3.10126 0.00021 0.00098 0.00369 0.00467 3.10593 D17 0.97192 0.00010 -0.00173 0.00192 0.00019 0.97211 D18 -1.15297 -0.00009 -0.00014 0.00126 0.00110 -1.15186 D19 0.96594 -0.00025 0.00086 0.00297 0.00383 0.96977 D20 -1.16340 -0.00036 -0.00185 0.00121 -0.00065 -1.16405 D21 2.99490 -0.00055 -0.00026 0.00054 0.00026 2.99516 D22 -1.04708 -0.00046 0.00138 0.00119 0.00258 -1.04450 D23 3.10678 -0.00057 -0.00133 -0.00057 -0.00191 3.10487 D24 0.98189 -0.00076 0.00026 -0.00124 -0.00099 0.98089 D25 -3.13296 -0.00003 -0.00386 -0.00226 -0.00611 -3.13907 D26 0.00811 0.00000 0.00060 -0.00186 -0.00126 0.00685 D27 0.00112 -0.00002 -0.00029 -0.00049 -0.00078 0.00034 D28 -3.14100 0.00001 0.00417 -0.00009 0.00408 -3.13693 D29 3.13658 0.00005 0.00188 -0.00084 0.00104 3.13762 D30 -1.00635 0.00032 0.00020 -0.00109 -0.00088 -1.00724 D31 1.03275 -0.00097 -0.00174 -0.00102 -0.00276 1.02999 D32 -0.00550 0.00008 0.00602 -0.00046 0.00556 0.00005 D33 2.13475 0.00035 0.00434 -0.00072 0.00363 2.13838 D34 -2.10933 -0.00094 0.00240 -0.00065 0.00175 -2.10758 D35 3.06498 -0.00004 -0.00171 0.00667 0.00495 3.06993 D36 -1.17256 0.00006 -0.00088 0.00738 0.00650 -1.16606 D37 0.94274 0.00005 0.00014 0.00712 0.00725 0.95000 D38 -1.05879 0.00000 -0.00328 0.00608 0.00280 -1.05599 D39 0.98686 0.00009 -0.00244 0.00679 0.00435 0.99121 D40 3.10216 0.00008 -0.00143 0.00653 0.00510 3.10726 D41 1.06581 -0.00037 0.00040 0.00365 0.00405 1.06986 D42 3.11146 -0.00027 0.00123 0.00436 0.00560 3.11706 D43 -1.05643 -0.00028 0.00224 0.00410 0.00635 -1.05008 D44 1.12733 0.00052 0.00404 0.00736 0.01139 1.13872 D45 -0.99872 0.00047 0.00142 0.00496 0.00638 -0.99234 D46 -3.02624 0.00057 0.00010 0.00632 0.00643 -3.01981 D47 -1.00451 0.00000 0.00368 0.00592 0.00959 -0.99491 D48 -3.13056 -0.00004 0.00106 0.00353 0.00458 -3.12597 D49 1.12511 0.00005 -0.00026 0.00488 0.00463 1.12974 D50 -3.13638 0.00058 0.00314 0.00670 0.00983 -3.12655 D51 1.02075 0.00053 0.00053 0.00430 0.00482 1.02557 D52 -1.00677 0.00062 -0.00080 0.00566 0.00487 -1.00190 D53 0.02627 -0.00004 -0.00146 -0.00855 -0.01001 0.01626 D54 2.14657 -0.00045 -0.00241 -0.01159 -0.01400 2.13257 D55 -2.06844 -0.00014 -0.00264 -0.01097 -0.01361 -2.08205 D56 -2.08424 0.00021 0.00111 -0.00893 -0.00782 -2.09206 D57 0.03606 -0.00020 0.00017 -0.01197 -0.01181 0.02425 D58 2.10424 0.00011 -0.00006 -0.01136 -0.01142 2.09282 D59 2.12848 0.00007 -0.00035 -0.00942 -0.00977 2.11871 D60 -2.03441 -0.00034 -0.00130 -0.01246 -0.01376 -2.04817 D61 0.03377 -0.00003 -0.00153 -0.01185 -0.01338 0.02039 D62 0.02281 -0.00010 -0.00143 -0.00537 -0.00681 0.01600 D63 2.12918 0.00062 -0.00084 0.00080 -0.00005 2.12913 D64 -2.11103 0.00069 0.00209 -0.00355 -0.00147 -2.11250 D65 -2.08072 -0.00070 -0.00345 -0.00608 -0.00954 -2.09026 D66 0.02566 0.00002 -0.00286 0.00008 -0.00278 0.02288 D67 2.06863 0.00009 0.00007 -0.00427 -0.00421 2.06442 D68 2.15808 -0.00105 -0.00153 -0.00990 -0.01143 2.14665 D69 -2.01873 -0.00033 -0.00094 -0.00373 -0.00467 -2.02340 D70 0.02424 -0.00026 0.00198 -0.00808 -0.00609 0.01815 D71 -1.08352 0.00003 -0.00193 -0.00359 -0.00554 -1.08907 D72 2.08427 -0.00010 -0.00337 -0.00273 -0.00612 2.07815 D73 1.04666 0.00024 -0.00493 -0.00500 -0.00992 1.03673 D74 -2.06873 0.00011 -0.00638 -0.00413 -0.01050 -2.07924 D75 3.11745 0.00016 -0.00488 0.00011 -0.00477 3.11269 D76 0.00206 0.00003 -0.00632 0.00098 -0.00535 -0.00328 D77 1.04229 -0.00008 0.00329 0.01084 0.01414 1.05643 D78 -2.12721 0.00021 0.00458 0.01230 0.01690 -2.11031 D79 3.12533 0.00012 0.00157 0.01156 0.01314 3.13846 D80 -0.04417 0.00042 0.00286 0.01302 0.01589 -0.02828 D81 -1.08531 -0.00036 0.00575 0.00675 0.01249 -1.07282 D82 2.02838 -0.00007 0.00704 0.00821 0.01524 2.04362 D83 -0.03039 0.00023 0.00846 0.00729 0.01574 -0.01465 D84 3.13238 0.00012 0.00731 0.00799 0.01528 -3.13553 D85 0.04742 -0.00041 -0.00709 -0.01291 -0.02000 0.02742 D86 -3.11669 -0.00017 -0.00605 -0.01175 -0.01780 -3.13449 Item Value Threshold Converged? Maximum Force 0.003270 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.039773 0.001800 NO RMS Displacement 0.007221 0.001200 NO Predicted change in Energy=-7.166499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083566 1.273219 -0.061630 2 1 0 1.125230 2.390348 -0.075509 3 6 0 2.283264 0.638038 -0.714697 4 1 0 3.069864 1.271338 -1.133065 5 6 0 2.264410 -0.705426 -0.714276 6 1 0 3.033075 -1.360608 -1.131978 7 6 0 1.042968 -1.305531 -0.069138 8 1 0 1.051909 -2.423488 -0.086523 9 6 0 0.975024 -0.781571 1.370348 10 1 0 0.034468 -1.151200 1.855068 11 1 0 1.838227 -1.194748 1.950750 12 6 0 1.012816 0.742912 1.376415 13 1 0 0.104967 1.156090 1.886006 14 1 0 1.907831 1.106296 1.942538 15 6 0 -0.159871 -0.768783 -0.859666 16 1 0 -0.115469 -1.166805 -1.907802 17 6 0 -0.142001 0.778483 -0.842821 18 1 0 -0.112054 1.196594 -1.883292 19 6 0 -1.495607 -1.130562 -0.255395 20 6 0 -1.459136 1.154596 -0.205889 21 8 0 -2.057144 -2.192693 -0.044311 22 8 0 -1.981848 2.222897 0.065050 23 8 0 -2.214423 0.016341 0.096183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117991 0.000000 3 C 1.506396 2.195493 0.000000 4 H 2.256847 2.480365 1.093088 0.000000 5 C 2.394864 3.359995 1.343596 2.175256 0.000000 6 H 3.447213 4.338855 2.175070 2.632204 1.092971 7 C 2.579080 3.696799 2.394273 3.446810 1.506071 8 H 3.696926 4.814406 3.359133 4.338102 2.194531 9 C 2.506892 3.489145 2.841513 3.856147 2.452339 10 H 3.263763 4.178451 3.855146 4.900129 3.431164 11 H 3.272621 4.179354 3.265237 4.136233 2.742887 12 C 1.534342 2.198810 2.449038 3.287579 2.834635 13 H 2.182811 2.532167 3.431766 4.233048 3.858744 14 H 2.173469 2.516698 2.724173 3.291944 3.235452 15 C 2.520470 3.499499 2.822954 3.829887 2.429463 16 H 3.286298 4.189268 3.230306 4.085475 2.702073 17 C 1.535265 2.189236 2.432705 3.262396 2.830075 18 H 2.180328 2.494794 2.723076 3.270020 3.260653 19 C 3.530983 4.392943 4.197472 5.232873 3.811698 20 C 2.549552 2.867583 3.811991 4.624406 4.193201 21 O 4.677276 5.579673 5.225093 6.282604 4.619161 22 O 3.211650 3.114760 4.616380 5.278327 5.216620 23 O 3.532899 4.101057 4.612290 5.568641 4.608441 6 7 8 9 10 6 H 0.000000 7 C 2.256809 0.000000 8 H 2.479457 1.118128 0.000000 9 C 3.291275 1.533385 2.196423 0.000000 10 H 4.237681 2.177948 2.534497 1.120815 0.000000 11 H 3.310345 2.173628 2.505709 1.119241 1.806820 12 C 3.846853 2.507319 3.488237 1.524963 2.184933 13 H 4.900594 3.280551 4.195349 2.185735 2.308575 14 H 4.099323 3.257566 4.160417 2.182103 2.934865 15 C 3.258729 1.536181 2.191850 2.502221 2.748416 16 H 3.248506 2.177592 2.501816 3.476183 3.765888 17 C 3.839327 2.519097 3.500003 2.929101 3.321660 18 H 4.122571 3.299372 4.205731 3.959930 4.416892 19 C 4.618471 2.551405 2.861820 2.978062 2.606839 20 C 5.231047 3.511616 4.372903 3.486890 3.434399 21 O 5.271215 3.224650 3.117894 3.631332 3.011177 22 O 6.278840 4.649443 5.551175 4.412904 4.319054 23 O 5.562427 3.519271 4.081062 3.526008 3.084532 11 12 13 14 15 11 H 0.000000 12 C 2.183046 0.000000 13 H 2.921442 1.120085 0.000000 14 H 2.302111 1.119641 1.804437 0.000000 15 C 3.474518 2.942868 3.363628 3.955207 0.000000 16 H 4.325059 3.963095 4.453921 4.907734 1.122044 17 C 3.952086 2.501975 2.765878 3.473831 1.547461 18 H 4.921584 3.478052 3.775758 4.327247 2.216484 19 C 3.998205 3.530565 3.517985 4.627941 1.510039 20 C 4.587277 2.963734 2.611982 3.994314 2.411411 21 O 4.488884 4.478939 4.428905 5.527380 2.508380 22 O 5.461605 3.588599 2.967954 4.461094 3.622823 23 O 4.618454 3.547107 3.143575 4.646504 2.398176 16 17 18 19 20 16 H 0.000000 17 C 2.217889 0.000000 18 H 2.363528 1.121736 0.000000 19 C 2.153263 2.412834 3.159101 0.000000 20 C 3.176610 1.510625 2.151760 2.285985 0.000000 21 O 2.880130 3.623986 4.318853 1.219838 3.404125 22 O 4.343454 2.509103 2.888851 3.403645 1.219796 23 O 3.133911 2.399483 3.119498 1.398460 1.399046 21 22 23 21 O 0.000000 22 O 4.417586 0.000000 23 O 2.219078 2.218997 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.140305 -1.279803 -0.057875 2 1 0 -1.178983 -2.396362 -0.099151 3 6 0 -2.340386 -0.631960 -0.697665 4 1 0 -3.124477 -1.256880 -1.132999 5 6 0 -2.325091 0.711137 -0.664355 6 1 0 -3.094661 1.374339 -1.067481 7 6 0 -1.106522 1.298456 -0.002242 8 1 0 -1.118390 2.416477 0.007696 9 6 0 -1.040039 0.739626 1.424137 10 1 0 -0.101426 1.099733 1.919671 11 1 0 -1.905480 1.136239 2.012704 12 6 0 -1.073805 -0.784642 1.392848 13 1 0 -0.165875 -1.207799 1.894038 14 1 0 -1.968973 -1.164089 1.948088 15 6 0 0.099296 0.784332 -0.803199 16 1 0 0.055914 1.207752 -1.841378 17 6 0 0.085491 -0.762924 -0.824230 18 1 0 0.058710 -1.155539 -1.874672 19 6 0 1.432871 1.134695 -0.187536 20 6 0 1.402355 -1.151078 -0.193996 21 8 0 1.991174 2.192802 0.050603 22 8 0 1.927357 -2.224323 0.051807 23 8 0 2.154025 -0.018592 0.137361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2945758 0.8981628 0.6721211 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9821629270 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001805 -0.001117 -0.001605 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159779416585 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9966 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 0.001023996 -0.000540173 -0.000490557 2 1 0.000256992 0.000024605 0.000251735 3 6 -0.000229075 0.001080751 0.000193981 4 1 0.000192292 0.000020894 0.000423842 5 6 -0.000333506 -0.000746344 -0.000086662 6 1 0.000224140 -0.000092429 0.000379286 7 6 0.001050680 0.000037303 -0.000837189 8 1 0.000048564 -0.000009040 0.000017762 9 6 -0.000871780 -0.000152709 0.000156996 10 1 -0.000040990 0.000084189 -0.000128966 11 1 0.000070942 0.000058900 -0.000017493 12 6 -0.000077487 0.000296229 0.000117378 13 1 -0.000529274 -0.000006715 -0.000507822 14 1 0.000058186 -0.000002806 -0.000127052 15 6 0.000187976 -0.001422759 -0.000489429 16 1 -0.000688820 0.000391159 0.000065342 17 6 -0.000571954 0.000896467 0.000069803 18 1 -0.000328955 -0.000187410 -0.000005484 19 6 0.000226041 0.000052498 0.000467064 20 6 -0.000137300 -0.000096932 0.000186737 21 8 0.000113529 -0.000059863 0.000252269 22 8 0.000038651 0.000092572 0.000142426 23 8 0.000317151 0.000281614 -0.000033968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422759 RMS 0.000420789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189764 RMS 0.000316995 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -9.59D-05 DEPred=-7.17D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 1.6412D+00 2.3633D-01 Trust test= 1.34D+00 RLast= 7.88D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 Eigenvalues --- 0.00415 0.00881 0.01171 0.01241 0.01715 Eigenvalues --- 0.01891 0.02166 0.02248 0.02669 0.03147 Eigenvalues --- 0.03233 0.03536 0.03658 0.03841 0.03984 Eigenvalues --- 0.04069 0.04254 0.04760 0.04814 0.05162 Eigenvalues --- 0.05512 0.06917 0.07503 0.07760 0.07949 Eigenvalues --- 0.08422 0.08959 0.09097 0.10257 0.10628 Eigenvalues --- 0.10979 0.12268 0.13963 0.15582 0.16442 Eigenvalues --- 0.18811 0.19453 0.23392 0.25372 0.31182 Eigenvalues --- 0.31439 0.31477 0.32734 0.33070 0.34092 Eigenvalues --- 0.34313 0.35494 0.35627 0.36186 0.36444 Eigenvalues --- 0.37444 0.38667 0.39124 0.40235 0.41982 Eigenvalues --- 0.43916 0.51114 0.54826 0.58445 0.63878 Eigenvalues --- 0.72757 1.17713 1.18996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.36213042D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39287 -0.24707 -0.14580 Iteration 1 RMS(Cart)= 0.00901782 RMS(Int)= 0.00005057 Iteration 2 RMS(Cart)= 0.00005801 RMS(Int)= 0.00001398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11270 0.00003 0.00005 -0.00001 0.00004 2.11274 R2 2.84668 -0.00025 -0.00194 -0.00049 -0.00243 2.84424 R3 2.89949 -0.00063 0.00004 0.00012 0.00015 2.89964 R4 2.90123 0.00027 -0.00163 0.00403 0.00241 2.90364 R5 2.06564 -0.00001 -0.00003 -0.00001 -0.00004 2.06560 R6 2.53903 0.00119 0.00168 -0.00038 0.00131 2.54034 R7 2.06542 0.00007 -0.00006 0.00002 -0.00003 2.06538 R8 2.84606 -0.00008 -0.00199 -0.00021 -0.00219 2.84387 R9 2.11296 0.00001 -0.00008 0.00007 -0.00001 2.11294 R10 2.89768 0.00000 0.00014 0.00070 0.00084 2.89852 R11 2.90296 -0.00005 -0.00089 0.00098 0.00009 2.90305 R12 2.11803 -0.00005 0.00020 -0.00029 -0.00009 2.11794 R13 2.11506 0.00002 -0.00017 0.00008 -0.00009 2.11497 R14 2.88176 -0.00017 0.00038 0.00015 0.00052 2.88228 R15 2.11665 0.00020 0.00025 0.00035 0.00061 2.11726 R16 2.11581 -0.00002 -0.00022 -0.00025 -0.00047 2.11534 R17 2.12036 -0.00023 -0.00020 -0.00053 -0.00073 2.11963 R18 2.92428 0.00038 -0.00333 0.00145 -0.00189 2.92238 R19 2.85356 -0.00015 0.00049 0.00100 0.00149 2.85506 R20 2.11977 -0.00007 -0.00029 -0.00059 -0.00088 2.11889 R21 2.85467 -0.00008 0.00113 -0.00040 0.00073 2.85539 R22 2.30516 0.00004 -0.00002 0.00006 0.00004 2.30519 R23 2.64271 0.00036 -0.00042 0.00012 -0.00029 2.64241 R24 2.30508 0.00010 -0.00001 0.00010 0.00008 2.30516 R25 2.64381 -0.00002 -0.00014 -0.00065 -0.00078 2.64303 A1 1.96738 -0.00015 0.00100 -0.00096 0.00004 1.96742 A2 1.93768 -0.00003 0.00072 -0.00111 -0.00039 1.93729 A3 1.92350 0.00026 -0.00083 0.00164 0.00081 1.92431 A4 1.87267 0.00016 0.00122 0.00218 0.00340 1.87607 A5 1.85384 0.00082 -0.00058 0.00150 0.00092 1.85476 A6 1.90573 -0.00107 -0.00161 -0.00326 -0.00488 1.90085 A7 2.08833 0.00000 -0.00034 -0.00048 -0.00082 2.08751 A8 1.99358 -0.00008 0.00006 0.00051 0.00056 1.99414 A9 2.20127 0.00008 0.00030 -0.00003 0.00026 2.20153 A10 2.20112 0.00011 -0.00012 0.00051 0.00039 2.20150 A11 1.99318 -0.00010 0.00014 0.00007 0.00020 1.99337 A12 2.08888 -0.00001 -0.00002 -0.00056 -0.00058 2.08831 A13 1.96628 -0.00006 -0.00058 0.00035 -0.00022 1.96605 A14 1.87749 0.00008 -0.00049 0.00080 0.00031 1.87780 A15 1.84977 0.00080 0.00047 0.00210 0.00255 1.85232 A16 1.93542 0.00013 -0.00045 0.00068 0.00024 1.93566 A17 1.92582 0.00013 0.00216 -0.00065 0.00151 1.92732 A18 1.90605 -0.00110 -0.00116 -0.00334 -0.00450 1.90155 A19 1.90761 -0.00013 -0.00089 0.00110 0.00022 1.90783 A20 1.90339 0.00007 0.00022 -0.00049 -0.00027 1.90312 A21 1.92222 0.00007 -0.00024 -0.00030 -0.00056 1.92165 A22 1.87674 0.00008 0.00104 -0.00015 0.00089 1.87763 A23 1.92704 0.00014 -0.00060 0.00006 -0.00054 1.92650 A24 1.92609 -0.00023 0.00050 -0.00021 0.00030 1.92639 A25 1.92083 0.00028 0.00036 0.00049 0.00081 1.92164 A26 1.91376 -0.00040 -0.00150 -0.00206 -0.00355 1.91021 A27 1.90166 -0.00008 0.00120 0.00053 0.00174 1.90340 A28 1.92889 0.00012 -0.00034 -0.00072 -0.00105 1.92784 A29 1.92439 -0.00020 0.00011 0.00025 0.00036 1.92476 A30 1.87355 0.00026 0.00018 0.00154 0.00171 1.87526 A31 1.90263 0.00050 -0.00012 0.00625 0.00612 1.90875 A32 1.91210 0.00008 0.00110 0.00159 0.00268 1.91478 A33 1.98557 -0.00054 -0.00251 -0.00157 -0.00406 1.98151 A34 1.94378 -0.00030 0.00176 -0.00241 -0.00066 1.94312 A35 1.90057 0.00023 -0.00106 -0.00267 -0.00374 1.89683 A36 1.81874 0.00000 0.00095 -0.00174 -0.00080 1.81794 A37 1.91449 -0.00003 0.00068 -0.00240 -0.00174 1.91275 A38 1.90768 0.00045 0.00136 -0.00015 0.00121 1.90888 A39 1.98368 -0.00049 -0.00281 -0.00307 -0.00586 1.97782 A40 1.94217 -0.00029 0.00106 0.00236 0.00342 1.94559 A41 1.81674 0.00019 -0.00038 0.00123 0.00081 1.81755 A42 1.89818 0.00015 0.00006 0.00221 0.00226 1.90044 A43 2.32548 0.00010 -0.00024 -0.00028 -0.00049 2.32499 A44 1.93777 -0.00025 -0.00008 0.00073 0.00059 1.93836 A45 2.01969 0.00015 0.00033 -0.00043 -0.00007 2.01962 A46 2.32587 0.00013 -0.00048 0.00006 -0.00039 2.32548 A47 1.93818 -0.00031 0.00055 -0.00040 0.00009 1.93827 A48 2.01889 0.00018 -0.00004 0.00036 0.00035 2.01924 A49 1.91290 0.00037 -0.00063 0.00034 -0.00038 1.91252 D1 0.00159 -0.00005 -0.00159 0.00193 0.00034 0.00193 D2 3.14115 -0.00019 0.00139 -0.00043 0.00096 -3.14107 D3 -2.13693 -0.00002 -0.00397 0.00242 -0.00156 -2.13849 D4 1.00263 -0.00017 -0.00098 0.00006 -0.00094 1.00169 D5 2.10968 0.00073 -0.00241 0.00438 0.00197 2.11166 D6 -1.03394 0.00058 0.00057 0.00202 0.00260 -1.03134 D7 -3.12892 0.00013 0.00114 0.00633 0.00746 -3.12146 D8 1.02894 0.00005 0.00231 0.00825 0.01056 1.03949 D9 -1.01692 0.00001 0.00225 0.00727 0.00952 -1.00741 D10 -0.97208 0.00002 0.00363 0.00590 0.00954 -0.96254 D11 -3.09741 -0.00005 0.00480 0.00782 0.01263 -3.08478 D12 1.13992 -0.00009 0.00474 0.00684 0.01159 1.15151 D13 1.03006 0.00053 0.00279 0.00717 0.00994 1.04001 D14 -1.09527 0.00045 0.00395 0.00909 0.01304 -1.08223 D15 -3.14112 0.00041 0.00390 0.00811 0.01200 -3.12913 D16 3.10593 0.00007 0.00214 0.00337 0.00551 3.11144 D17 0.97211 0.00017 -0.00046 0.00208 0.00161 0.97373 D18 -1.15186 -0.00001 0.00039 0.00144 0.00182 -1.15005 D19 0.96977 -0.00041 0.00177 0.00265 0.00442 0.97419 D20 -1.16405 -0.00031 -0.00083 0.00136 0.00052 -1.16352 D21 2.99516 -0.00049 0.00002 0.00072 0.00073 2.99589 D22 -1.04450 -0.00050 0.00144 0.00091 0.00236 -1.04214 D23 3.10487 -0.00040 -0.00116 -0.00038 -0.00154 3.10333 D24 0.98089 -0.00058 -0.00031 -0.00102 -0.00133 0.97956 D25 -3.13907 0.00018 -0.00360 0.00242 -0.00118 -3.14025 D26 0.00685 -0.00003 -0.00031 -0.00357 -0.00388 0.00298 D27 0.00034 0.00002 -0.00040 -0.00012 -0.00051 -0.00017 D28 -3.13693 -0.00019 0.00290 -0.00610 -0.00321 -3.14013 D29 3.13762 0.00016 0.00100 0.00108 0.00207 3.13970 D30 -1.00724 0.00034 -0.00028 0.00272 0.00244 -1.00480 D31 1.02999 -0.00049 -0.00163 0.00030 -0.00133 1.02866 D32 0.00005 -0.00003 0.00406 -0.00450 -0.00044 -0.00038 D33 2.13838 0.00014 0.00278 -0.00285 -0.00007 2.13831 D34 -2.10758 -0.00069 0.00144 -0.00528 -0.00384 -2.11142 D35 3.06993 0.00001 0.00141 0.00378 0.00519 3.07512 D36 -1.16606 0.00007 0.00228 0.00395 0.00623 -1.15983 D37 0.95000 -0.00013 0.00289 0.00319 0.00608 0.95607 D38 -1.05599 0.00006 0.00008 0.00519 0.00527 -1.05072 D39 0.99121 0.00012 0.00095 0.00536 0.00631 0.99751 D40 3.10726 -0.00007 0.00156 0.00459 0.00616 3.11341 D41 1.06986 -0.00042 0.00172 0.00260 0.00432 1.07418 D42 3.11706 -0.00036 0.00258 0.00276 0.00536 3.12241 D43 -1.05008 -0.00055 0.00319 0.00200 0.00520 -1.04487 D44 1.13872 0.00040 0.00573 0.00702 0.01277 1.15149 D45 -0.99234 0.00040 0.00295 0.00501 0.00796 -0.98438 D46 -3.01981 0.00069 0.00256 0.00709 0.00967 -3.01014 D47 -0.99491 -0.00010 0.00492 0.00566 0.01058 -0.98433 D48 -3.12597 -0.00009 0.00213 0.00365 0.00577 -3.12020 D49 1.12974 0.00019 0.00174 0.00573 0.00748 1.13722 D50 -3.12655 0.00038 0.00484 0.00742 0.01227 -3.11428 D51 1.02557 0.00038 0.00206 0.00541 0.00746 1.03303 D52 -1.00190 0.00067 0.00167 0.00749 0.00917 -0.99273 D53 0.01626 0.00001 -0.00439 -0.00662 -0.01100 0.00526 D54 2.13257 -0.00021 -0.00625 -0.00935 -0.01560 2.11697 D55 -2.08205 0.00005 -0.00617 -0.00774 -0.01391 -2.09596 D56 -2.09206 0.00004 -0.00272 -0.00784 -0.01056 -2.10262 D57 0.02425 -0.00019 -0.00459 -0.01057 -0.01516 0.00909 D58 2.09282 0.00008 -0.00451 -0.00896 -0.01347 2.07935 D59 2.11871 0.00000 -0.00395 -0.00756 -0.01151 2.10719 D60 -2.04817 -0.00023 -0.00581 -0.01029 -0.01611 -2.06428 D61 0.02039 0.00004 -0.00573 -0.00869 -0.01442 0.00597 D62 0.01600 0.00002 -0.00312 -0.00567 -0.00879 0.00721 D63 2.12913 0.00037 -0.00028 -0.00592 -0.00621 2.12293 D64 -2.11250 0.00050 0.00007 -0.00150 -0.00143 -2.11394 D65 -2.09026 -0.00046 -0.00482 -0.01301 -0.01783 -2.10809 D66 0.02288 -0.00011 -0.00199 -0.01327 -0.01525 0.00763 D67 2.06442 0.00002 -0.00163 -0.00884 -0.01048 2.05395 D68 2.14665 -0.00058 -0.00497 -0.00770 -0.01266 2.13399 D69 -2.02340 -0.00023 -0.00213 -0.00795 -0.01008 -2.03348 D70 0.01815 -0.00010 -0.00178 -0.00353 -0.00530 0.01284 D71 -1.08907 -0.00007 -0.00278 0.00179 -0.00101 -1.09007 D72 2.07815 -0.00014 -0.00346 0.00096 -0.00252 2.07563 D73 1.03673 0.00037 -0.00544 0.00681 0.00139 1.03812 D74 -2.07924 0.00030 -0.00611 0.00599 -0.00012 -2.07936 D75 3.11269 0.00013 -0.00339 0.00182 -0.00158 3.11111 D76 -0.00328 0.00006 -0.00407 0.00099 -0.00308 -0.00637 D77 1.05643 0.00011 0.00658 0.00755 0.01414 1.07057 D78 -2.11031 0.00030 0.00807 0.00891 0.01700 -2.09332 D79 3.13846 -0.00006 0.00565 0.00378 0.00944 -3.13528 D80 -0.02828 0.00012 0.00714 0.00515 0.01229 -0.01598 D81 -1.07282 -0.00024 0.00670 0.00820 0.01490 -1.05793 D82 2.04362 -0.00005 0.00818 0.00957 0.01775 2.06138 D83 -0.01465 0.00001 0.00882 0.00226 0.01108 -0.00357 D84 -3.13553 -0.00004 0.00828 0.00160 0.00987 -3.12566 D85 0.02742 -0.00009 -0.01007 -0.00476 -0.01482 0.01260 D86 -3.13449 0.00006 -0.00888 -0.00366 -0.01252 3.13618 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.039607 0.001800 NO RMS Displacement 0.009019 0.001200 NO Predicted change in Energy=-5.242115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084966 1.272297 -0.062764 2 1 0 1.126974 2.389464 -0.073746 3 6 0 2.285892 0.638884 -0.712314 4 1 0 3.073925 1.273677 -1.125640 5 6 0 2.266738 -0.705262 -0.716630 6 1 0 3.036267 -1.359489 -1.134193 7 6 0 1.046025 -1.307176 -0.074512 8 1 0 1.056148 -2.425080 -0.094162 9 6 0 0.975325 -0.785732 1.366227 10 1 0 0.037224 -1.161596 1.850798 11 1 0 1.841798 -1.193913 1.945198 12 6 0 1.002802 0.739241 1.373744 13 1 0 0.084007 1.145005 1.870212 14 1 0 1.887426 1.108518 1.951768 15 6 0 -0.159136 -0.768002 -0.859925 16 1 0 -0.129772 -1.168418 -1.907267 17 6 0 -0.139864 0.778291 -0.848066 18 1 0 -0.108299 1.196393 -1.887989 19 6 0 -1.490694 -1.125787 -0.242227 20 6 0 -1.454427 1.158874 -0.207574 21 8 0 -2.052112 -2.186555 -0.023985 22 8 0 -1.977737 2.229325 0.053754 23 8 0 -2.203415 0.022781 0.115657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118011 0.000000 3 C 1.505108 2.194401 0.000000 4 H 2.255142 2.478322 1.093067 0.000000 5 C 2.394758 3.360014 1.344289 2.176015 0.000000 6 H 3.447003 4.338733 2.175899 2.633449 1.092953 7 C 2.579794 3.697527 2.393995 3.446455 1.504911 8 H 3.697622 4.815108 3.358907 4.337761 2.193346 9 C 2.507892 3.489756 2.840326 3.854178 2.452043 10 H 3.268534 4.183474 3.855875 4.900131 3.430839 11 H 3.269082 4.174650 3.258640 4.127612 2.739467 12 C 1.534424 2.198610 2.451128 3.289695 2.837919 13 H 2.180486 2.532870 3.431311 4.234536 3.857402 14 H 2.174651 2.514323 2.734349 3.302347 3.248696 15 C 2.519141 3.498821 2.824762 3.832981 2.430913 16 H 3.291636 4.195204 3.244948 4.103467 2.715767 17 C 1.536538 2.190965 2.433548 3.263571 2.830183 18 H 2.181991 2.498157 2.724918 3.273178 3.260242 19 C 3.523781 4.386064 4.194955 5.231978 3.810538 20 C 2.546046 2.862846 3.809874 4.621904 4.192996 21 O 4.669735 5.572165 5.222565 6.281967 4.618058 22 O 3.210861 3.111451 4.614639 5.274800 5.217361 23 O 3.522296 4.090055 4.606408 5.563800 4.604890 6 7 8 9 10 6 H 0.000000 7 C 2.255377 0.000000 8 H 2.477503 1.118122 0.000000 9 C 3.290711 1.533829 2.196981 0.000000 10 H 4.235987 2.178460 2.533272 1.120765 0.000000 11 H 3.307086 2.173778 2.508387 1.119194 1.807330 12 C 3.850895 2.507416 3.488627 1.525239 2.184742 13 H 4.900487 3.274236 4.189192 2.185451 2.307157 14 H 4.115100 3.263334 4.166913 2.182423 2.930334 15 C 3.261239 1.536228 2.192993 2.498614 2.746178 16 H 3.264653 2.181913 2.504587 3.476126 3.761779 17 C 3.839242 2.520693 3.501485 2.931366 3.328421 18 H 4.121776 3.299852 4.205808 3.961437 4.422648 19 C 4.619913 2.548720 2.862952 2.963783 2.591635 20 C 5.231358 3.514452 4.377280 3.487412 3.441875 21 O 5.273349 3.220918 3.118189 3.613913 2.988425 22 O 6.279414 4.654721 5.557861 4.419698 4.334487 23 O 5.561210 3.516221 4.081764 3.510271 3.071469 11 12 13 14 15 11 H 0.000000 12 C 2.183474 0.000000 13 H 2.926771 1.120406 0.000000 14 H 2.302892 1.119391 1.805631 0.000000 15 C 3.471866 2.934478 3.342509 3.951628 0.000000 16 H 4.327728 3.960672 4.434746 4.913825 1.121659 17 C 3.952075 2.498730 2.752023 3.472467 1.546458 18 H 4.920342 3.475980 3.763468 4.328322 2.217735 19 C 3.986850 3.508164 3.478301 4.606238 1.510830 20 C 4.586408 2.952056 2.585376 3.979105 2.411678 21 O 4.474993 4.454934 4.387515 5.502824 2.508874 22 O 5.466714 3.584179 2.953990 4.449511 3.622994 23 O 4.603402 3.517944 3.093566 4.613579 2.399203 16 17 18 19 20 16 H 0.000000 17 C 2.216232 0.000000 18 H 2.364987 1.121270 0.000000 19 C 2.150880 2.411907 3.164186 0.000000 20 C 3.171743 1.511009 2.153430 2.285212 0.000000 21 O 2.877281 3.622998 4.324033 1.219857 3.403356 22 O 4.336500 2.509294 2.886539 3.403173 1.219840 23 O 3.132278 2.399542 3.127535 1.398306 1.398632 21 22 23 21 O 0.000000 22 O 4.417191 0.000000 23 O 2.218909 2.218919 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.131896 -1.284776 -0.046174 2 1 0 -1.164189 -2.401920 -0.076105 3 6 0 -2.339951 -0.650938 -0.681943 4 1 0 -3.123470 -1.285479 -1.104142 5 6 0 -2.332528 0.693203 -0.663382 6 1 0 -3.108793 1.347680 -1.067879 7 6 0 -1.115476 1.294765 -0.014024 8 1 0 -1.135396 2.412709 -0.014583 9 6 0 -1.036560 0.749498 1.417439 10 1 0 -0.100541 1.125257 1.906096 11 1 0 -1.905081 1.140151 2.005365 12 6 0 -1.050722 -0.775565 1.399015 13 1 0 -0.127161 -1.181661 1.886284 14 1 0 -1.930616 -1.162369 1.972779 15 6 0 0.092334 0.779625 -0.811408 16 1 0 0.056811 1.197548 -1.851696 17 6 0 0.086575 -0.766755 -0.825874 18 1 0 0.056006 -1.167346 -1.872697 19 6 0 1.422292 1.138489 -0.190896 20 6 0 1.406034 -1.146661 -0.195122 21 8 0 1.974995 2.200265 0.044056 22 8 0 1.939322 -2.216781 0.046656 23 8 0 2.145910 -0.009719 0.145638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950262 0.9006776 0.6734178 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.1894639838 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002612 -0.001431 -0.002668 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159843028825 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9966 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 0.000272248 -0.000512979 -0.000451925 2 1 0.000189746 0.000001412 0.000186280 3 6 0.000099167 0.000033730 -0.000021043 4 1 0.000260027 -0.000059469 0.000327860 5 6 0.000114978 0.000323484 -0.000173915 6 1 0.000290257 -0.000009895 0.000314620 7 6 0.000365836 0.000243475 -0.000609060 8 1 -0.000075364 0.000023110 -0.000018813 9 6 -0.000518590 0.000002117 0.000124466 10 1 -0.000009049 0.000022276 -0.000069538 11 1 0.000036509 0.000071868 0.000028418 12 6 0.000050488 0.000167377 0.000179850 13 1 -0.000292883 -0.000018760 -0.000229157 14 1 0.000076951 0.000019348 -0.000129628 15 6 -0.000881225 -0.001994172 -0.000754754 16 1 -0.000098080 0.000202479 -0.000041029 17 6 0.000003829 0.001713008 0.000670319 18 1 -0.000324171 -0.000285892 -0.000104257 19 6 0.000321611 -0.000227493 0.000634865 20 6 0.000005259 0.000110085 0.000164683 21 8 0.000115653 -0.000065236 0.000251987 22 8 0.000071453 0.000063066 0.000133129 23 8 -0.000074649 0.000177062 -0.000413358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994172 RMS 0.000418694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983291 RMS 0.000227214 Search for a local minimum. Step number 16 out of a maximum of 138 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 8 9 10 11 12 13 14 15 16 DE= -6.36D-05 DEPred=-5.24D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 1.6412D+00 2.5399D-01 Trust test= 1.21D+00 RLast= 8.47D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 Eigenvalues --- 0.00373 0.00989 0.01171 0.01243 0.01679 Eigenvalues --- 0.01885 0.02080 0.02310 0.02756 0.03147 Eigenvalues --- 0.03319 0.03597 0.03666 0.03821 0.03984 Eigenvalues --- 0.04045 0.04158 0.04757 0.04804 0.05178 Eigenvalues --- 0.05662 0.06973 0.07647 0.07693 0.07949 Eigenvalues --- 0.08102 0.08979 0.09075 0.10374 0.10622 Eigenvalues --- 0.11053 0.12234 0.13815 0.14250 0.16063 Eigenvalues --- 0.17224 0.19000 0.24521 0.24930 0.30638 Eigenvalues --- 0.31432 0.31472 0.31845 0.32960 0.33868 Eigenvalues --- 0.34141 0.35484 0.35615 0.36252 0.36443 Eigenvalues --- 0.37453 0.38464 0.38509 0.40104 0.41852 Eigenvalues --- 0.44165 0.48300 0.54864 0.58225 0.63158 Eigenvalues --- 0.73012 1.17713 1.18896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.96383585D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61571 -0.35009 -0.72808 0.46245 Iteration 1 RMS(Cart)= 0.00860003 RMS(Int)= 0.00003765 Iteration 2 RMS(Cart)= 0.00004917 RMS(Int)= 0.00001311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11274 0.00001 0.00042 -0.00022 0.00020 2.11294 R2 2.84424 0.00020 0.00056 -0.00213 -0.00158 2.84266 R3 2.89964 -0.00035 0.00041 0.00001 0.00043 2.90007 R4 2.90364 0.00015 -0.00090 0.00115 0.00026 2.90389 R5 2.06560 0.00003 -0.00008 0.00013 0.00005 2.06565 R6 2.54034 0.00009 0.00048 -0.00028 0.00019 2.54053 R7 2.06538 0.00009 0.00003 0.00016 0.00019 2.06557 R8 2.84387 0.00044 0.00089 -0.00159 -0.00070 2.84317 R9 2.11294 -0.00002 0.00010 -0.00019 -0.00009 2.11285 R10 2.89852 0.00010 0.00093 0.00076 0.00168 2.90020 R11 2.90305 0.00000 0.00149 -0.00120 0.00029 2.90334 R12 2.11794 -0.00003 -0.00030 -0.00007 -0.00036 2.11757 R13 2.11497 0.00002 0.00010 -0.00005 0.00005 2.11502 R14 2.88228 -0.00023 0.00018 0.00002 0.00021 2.88249 R15 2.11726 0.00013 0.00039 0.00015 0.00053 2.11779 R16 2.11534 0.00000 -0.00031 -0.00011 -0.00042 2.11492 R17 2.11963 -0.00004 -0.00057 -0.00038 -0.00095 2.11868 R18 2.92238 0.00098 0.00243 -0.00033 0.00210 2.92448 R19 2.85506 -0.00011 0.00025 -0.00025 0.00000 2.85506 R20 2.11889 -0.00002 -0.00031 -0.00022 -0.00053 2.11836 R21 2.85539 -0.00008 0.00067 -0.00020 0.00045 2.85584 R22 2.30519 0.00005 0.00013 -0.00002 0.00011 2.30530 R23 2.64241 0.00046 -0.00035 0.00047 0.00013 2.64254 R24 2.30516 0.00005 0.00013 -0.00002 0.00010 2.30527 R25 2.64303 0.00028 -0.00064 0.00058 -0.00006 2.64297 A1 1.96742 -0.00010 -0.00037 -0.00009 -0.00045 1.96696 A2 1.93729 -0.00006 -0.00043 -0.00045 -0.00088 1.93641 A3 1.92431 0.00012 -0.00064 0.00146 0.00081 1.92512 A4 1.87607 -0.00004 0.00189 -0.00073 0.00118 1.87725 A5 1.85476 0.00064 0.00255 0.00097 0.00353 1.85829 A6 1.90085 -0.00056 -0.00296 -0.00120 -0.00418 1.89667 A7 2.08751 0.00010 0.00008 0.00007 0.00015 2.08766 A8 1.99414 -0.00003 -0.00053 0.00009 -0.00046 1.99369 A9 2.20153 -0.00008 0.00042 -0.00016 0.00027 2.20181 A10 2.20150 -0.00006 0.00064 -0.00088 -0.00024 2.20127 A11 1.99337 0.00000 -0.00015 0.00052 0.00036 1.99373 A12 2.08831 0.00006 -0.00051 0.00037 -0.00014 2.08816 A13 1.96605 0.00002 0.00057 -0.00203 -0.00147 1.96458 A14 1.87780 -0.00019 -0.00062 -0.00287 -0.00347 1.87432 A15 1.85232 0.00070 0.00361 0.00303 0.00666 1.85898 A16 1.93566 0.00009 0.00113 -0.00248 -0.00134 1.93432 A17 1.92732 -0.00010 -0.00258 0.00413 0.00154 1.92887 A18 1.90155 -0.00052 -0.00209 0.00034 -0.00177 1.89978 A19 1.90783 -0.00009 0.00158 -0.00062 0.00098 1.90881 A20 1.90312 0.00006 -0.00085 0.00024 -0.00060 1.90252 A21 1.92165 0.00009 -0.00032 0.00005 -0.00032 1.92134 A22 1.87763 0.00004 -0.00015 0.00056 0.00039 1.87802 A23 1.92650 0.00012 -0.00012 0.00018 0.00007 1.92657 A24 1.92639 -0.00022 -0.00012 -0.00039 -0.00050 1.92589 A25 1.92164 0.00014 -0.00012 -0.00023 -0.00040 1.92124 A26 1.91021 -0.00017 -0.00189 -0.00055 -0.00243 1.90779 A27 1.90340 -0.00009 0.00098 -0.00028 0.00071 1.90410 A28 1.92784 0.00006 -0.00078 -0.00014 -0.00091 1.92693 A29 1.92476 -0.00008 0.00069 0.00021 0.00092 1.92568 A30 1.87526 0.00015 0.00115 0.00100 0.00215 1.87741 A31 1.90875 0.00026 0.00409 -0.00191 0.00223 1.91098 A32 1.91478 -0.00026 -0.00116 -0.00107 -0.00226 1.91251 A33 1.98151 -0.00026 -0.00242 -0.00196 -0.00437 1.97714 A34 1.94312 -0.00007 -0.00018 0.00116 0.00101 1.94413 A35 1.89683 0.00023 -0.00055 0.00340 0.00285 1.89968 A36 1.81794 0.00009 -0.00008 0.00059 0.00048 1.81842 A37 1.91275 -0.00002 -0.00002 0.00111 0.00107 1.91382 A38 1.90888 0.00031 0.00252 0.00204 0.00457 1.91345 A39 1.97782 -0.00014 -0.00164 -0.00125 -0.00288 1.97494 A40 1.94559 -0.00026 -0.00056 -0.00214 -0.00268 1.94291 A41 1.81755 0.00003 -0.00091 0.00006 -0.00085 1.81670 A42 1.90044 0.00005 0.00036 -0.00005 0.00033 1.90077 A43 2.32499 0.00012 0.00002 0.00038 0.00038 2.32537 A44 1.93836 -0.00031 0.00007 -0.00061 -0.00050 1.93786 A45 2.01962 0.00018 -0.00010 0.00027 0.00015 2.01976 A46 2.32548 0.00007 -0.00062 0.00025 -0.00036 2.32512 A47 1.93827 -0.00023 0.00062 -0.00033 0.00028 1.93855 A48 2.01924 0.00016 0.00002 0.00010 0.00012 2.01937 A49 1.91252 0.00042 0.00034 0.00028 0.00066 1.91318 D1 0.00193 -0.00001 0.00339 0.00443 0.00782 0.00975 D2 -3.14107 -0.00016 0.00181 -0.00081 0.00101 -3.14006 D3 -2.13849 0.00015 0.00283 0.00557 0.00840 -2.13010 D4 1.00169 0.00001 0.00125 0.00033 0.00158 1.00328 D5 2.11166 0.00050 0.00407 0.00683 0.01089 2.12255 D6 -1.03134 0.00035 0.00249 0.00159 0.00408 -1.02726 D7 -3.12146 0.00011 0.00464 0.00195 0.00660 -3.11486 D8 1.03949 0.00006 0.00692 0.00262 0.00954 1.04903 D9 -1.00741 0.00003 0.00604 0.00189 0.00793 -0.99947 D10 -0.96254 -0.00007 0.00520 0.00107 0.00627 -0.95628 D11 -3.08478 -0.00013 0.00747 0.00174 0.00921 -3.07557 D12 1.15151 -0.00015 0.00660 0.00100 0.00760 1.15911 D13 1.04001 0.00037 0.00769 0.00121 0.00890 1.04891 D14 -1.08223 0.00032 0.00997 0.00188 0.01185 -1.07038 D15 -3.12913 0.00029 0.00910 0.00115 0.01024 -3.11889 D16 3.11144 0.00003 0.00367 0.00080 0.00448 3.11593 D17 0.97373 0.00017 0.00275 0.00141 0.00416 0.97789 D18 -1.15005 -0.00003 0.00155 0.00084 0.00239 -1.14766 D19 0.97419 -0.00031 0.00289 -0.00055 0.00236 0.97655 D20 -1.16352 -0.00018 0.00198 0.00007 0.00203 -1.16149 D21 2.99589 -0.00037 0.00077 -0.00050 0.00026 2.99615 D22 -1.04214 -0.00033 0.00078 0.00038 0.00120 -1.04094 D23 3.10333 -0.00019 -0.00013 0.00100 0.00087 3.10420 D24 0.97956 -0.00039 -0.00134 0.00043 -0.00090 0.97866 D25 -3.14025 0.00020 0.00146 0.00560 0.00705 -3.13319 D26 0.00298 0.00002 -0.00331 0.00096 -0.00236 0.00061 D27 -0.00017 0.00004 -0.00023 -0.00004 -0.00028 -0.00045 D28 -3.14013 -0.00013 -0.00501 -0.00468 -0.00970 3.13336 D29 3.13970 0.00011 -0.00031 0.00427 0.00396 -3.13953 D30 -1.00480 0.00011 0.00107 -0.00216 -0.00107 -1.00587 D31 1.02866 -0.00023 0.00017 -0.00163 -0.00148 1.02718 D32 -0.00038 -0.00005 -0.00474 -0.00004 -0.00479 -0.00517 D33 2.13831 -0.00005 -0.00337 -0.00647 -0.00983 2.12849 D34 -2.11142 -0.00039 -0.00427 -0.00594 -0.01024 -2.12165 D35 3.07512 0.00010 0.00620 0.00269 0.00889 3.08401 D36 -1.15983 0.00013 0.00643 0.00314 0.00958 -1.15025 D37 0.95607 -0.00004 0.00553 0.00284 0.00838 0.96445 D38 -1.05072 0.00006 0.00723 -0.00332 0.00390 -1.04682 D39 0.99751 0.00009 0.00745 -0.00287 0.00459 1.00210 D40 3.11341 -0.00009 0.00656 -0.00318 0.00339 3.11680 D41 1.07418 -0.00035 0.00334 0.00046 0.00380 1.07798 D42 3.12241 -0.00032 0.00357 0.00091 0.00448 3.12690 D43 -1.04487 -0.00050 0.00267 0.00061 0.00329 -1.04159 D44 1.15149 0.00025 0.00689 0.00225 0.00915 1.16064 D45 -0.98438 0.00033 0.00519 0.00272 0.00791 -0.97647 D46 -3.01014 0.00056 0.00756 0.00389 0.01145 -2.99869 D47 -0.98433 -0.00014 0.00543 0.00043 0.00585 -0.97848 D48 -3.12020 -0.00006 0.00372 0.00090 0.00462 -3.11558 D49 1.13722 0.00016 0.00610 0.00207 0.00815 1.14538 D50 -3.11428 0.00015 0.00706 0.00065 0.00770 -3.10659 D51 1.03303 0.00023 0.00535 0.00113 0.00646 1.03950 D52 -0.99273 0.00045 0.00773 0.00230 0.01000 -0.98273 D53 0.00526 -0.00001 -0.00799 -0.00278 -0.01077 -0.00551 D54 2.11697 -0.00009 -0.01095 -0.00370 -0.01465 2.10232 D55 -2.09596 0.00008 -0.00957 -0.00241 -0.01198 -2.10794 D56 -2.10262 -0.00002 -0.00968 -0.00215 -0.01183 -2.11444 D57 0.00909 -0.00011 -0.01264 -0.00307 -0.01571 -0.00661 D58 2.07935 0.00006 -0.01126 -0.00178 -0.01304 2.06631 D59 2.10719 -0.00002 -0.00934 -0.00270 -0.01204 2.09515 D60 -2.06428 -0.00010 -0.01229 -0.00362 -0.01592 -2.08020 D61 0.00597 0.00006 -0.01092 -0.00234 -0.01326 -0.00728 D62 0.00721 0.00002 -0.00580 -0.00140 -0.00720 0.00001 D63 2.12293 0.00022 -0.00300 0.00052 -0.00248 2.12045 D64 -2.11394 0.00018 -0.00334 -0.00053 -0.00387 -2.11780 D65 -2.10809 -0.00009 -0.01010 0.00095 -0.00914 -2.11722 D66 0.00763 0.00012 -0.00730 0.00288 -0.00441 0.00321 D67 2.05395 0.00007 -0.00763 0.00182 -0.00580 2.04814 D68 2.13399 -0.00037 -0.00931 -0.00394 -0.01325 2.12074 D69 -2.03348 -0.00017 -0.00651 -0.00201 -0.00853 -2.04201 D70 0.01284 -0.00022 -0.00685 -0.00307 -0.00992 0.00293 D71 -1.09007 -0.00014 -0.00018 0.00665 0.00647 -1.08360 D72 2.07563 -0.00012 0.00016 0.00493 0.00509 2.08073 D73 1.03812 0.00018 0.00310 0.00536 0.00845 1.04657 D74 -2.07936 0.00020 0.00344 0.00363 0.00707 -2.07228 D75 3.11111 0.00026 0.00258 0.00862 0.01122 3.12233 D76 -0.00637 0.00028 0.00293 0.00689 0.00985 0.00348 D77 1.07057 0.00009 0.00921 -0.00343 0.00578 1.07635 D78 -2.09332 0.00018 0.01042 -0.00227 0.00816 -2.08516 D79 -3.13528 0.00002 0.00775 -0.00270 0.00503 -3.13025 D80 -0.01598 0.00011 0.00896 -0.00154 0.00741 -0.00857 D81 -1.05793 -0.00025 0.00681 -0.00517 0.00163 -1.05629 D82 2.06138 -0.00016 0.00802 -0.00401 0.00401 2.06539 D83 -0.00357 -0.00022 0.00264 -0.00817 -0.00554 -0.00911 D84 -3.12566 -0.00021 0.00291 -0.00958 -0.00666 -3.13231 D85 0.01260 0.00007 -0.00742 0.00601 -0.00143 0.01117 D86 3.13618 0.00014 -0.00645 0.00695 0.00049 3.13666 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.053045 0.001800 NO RMS Displacement 0.008598 0.001200 NO Predicted change in Energy=-3.185171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085775 1.271424 -0.064817 2 1 0 1.128534 2.388697 -0.072723 3 6 0 2.289291 0.639885 -0.709446 4 1 0 3.083179 1.275393 -1.110347 5 6 0 2.268748 -0.704318 -0.718392 6 1 0 3.043037 -1.357894 -1.128372 7 6 0 1.045776 -1.307467 -0.082625 8 1 0 1.058517 -2.425277 -0.103377 9 6 0 0.975960 -0.789226 1.360260 10 1 0 0.041978 -1.171244 1.847521 11 1 0 1.847175 -1.193097 1.935173 12 6 0 0.994928 0.735972 1.370522 13 1 0 0.067467 1.135002 1.856870 14 1 0 1.871618 1.110049 1.957052 15 6 0 -0.162946 -0.768181 -0.862775 16 1 0 -0.142386 -1.170150 -1.909196 17 6 0 -0.138750 0.779162 -0.851950 18 1 0 -0.108768 1.193611 -1.893079 19 6 0 -1.488395 -1.122249 -0.229975 20 6 0 -1.451726 1.163142 -0.209674 21 8 0 -2.046136 -2.181650 0.004085 22 8 0 -1.973741 2.235201 0.047880 23 8 0 -2.199070 0.028954 0.123751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118119 0.000000 3 C 1.504273 2.193425 0.000000 4 H 2.254500 2.477246 1.093093 0.000000 5 C 2.393771 3.359124 1.344390 2.176277 0.000000 6 H 3.446061 4.337817 2.175949 2.633655 1.093055 7 C 2.579262 3.697103 2.394037 3.446504 1.504542 8 H 3.697002 4.814580 3.358175 4.336843 2.191940 9 C 2.507823 3.489399 2.837407 3.847977 2.449348 10 H 3.273098 4.188211 3.855992 4.897338 3.429348 11 H 3.263977 4.168613 3.247968 4.110516 2.730940 12 C 1.534653 2.198251 2.451708 3.287321 2.839122 13 H 2.179092 2.533957 3.430396 4.233038 3.854959 14 H 2.175211 2.511394 2.739655 3.302144 3.256937 15 C 2.521117 3.501140 2.831894 3.843802 2.436813 16 H 3.297180 4.201578 3.260165 4.125907 2.729208 17 C 1.536673 2.191759 2.436204 3.270144 2.831006 18 H 2.185299 2.504564 2.730987 3.287535 3.261075 19 C 3.518991 4.381756 4.195940 5.236700 3.811737 20 C 2.543938 2.859804 3.810351 4.624843 4.193819 21 O 4.662331 5.565294 5.221696 6.285140 4.617651 22 O 3.209704 3.108410 4.614327 5.275903 5.217916 23 O 3.517030 4.084108 4.605740 5.565857 4.605246 6 7 8 9 10 6 H 0.000000 7 C 2.255034 0.000000 8 H 2.475528 1.118075 0.000000 9 C 3.284735 1.534720 2.196750 0.000000 10 H 4.230500 2.179823 2.532183 1.120572 0.000000 11 H 3.292803 2.174127 2.509169 1.119219 1.807455 12 C 3.850129 2.507960 3.488540 1.525350 2.184745 13 H 4.896960 3.268698 4.183339 2.185093 2.306405 14 H 4.121019 3.269048 4.171933 2.183027 2.926409 15 C 3.270570 1.536383 2.194225 2.497886 2.747755 16 H 3.285095 2.183333 2.505692 3.476369 3.761238 17 C 3.842810 2.519719 3.501748 2.931943 3.335249 18 H 4.126601 3.296378 4.202611 3.961375 4.428018 19 C 4.625637 2.545199 2.863680 2.951744 2.580781 20 C 5.234741 3.515333 4.380566 3.488565 3.451457 21 O 5.278325 3.214286 3.116050 3.593204 2.963004 22 O 6.281875 4.656716 5.562150 4.423825 4.348067 23 O 5.565146 3.515344 4.084937 3.504167 3.071506 11 12 13 14 15 11 H 0.000000 12 C 2.183222 0.000000 13 H 2.931473 1.120689 0.000000 14 H 2.303379 1.119167 1.807102 0.000000 15 C 3.471261 2.931001 3.327411 3.952040 0.000000 16 H 4.328746 3.960219 4.420522 4.919693 1.121159 17 C 3.949906 2.495290 2.739864 3.470094 1.547570 18 H 4.917072 3.475438 3.754545 4.330406 2.216549 19 C 3.977299 3.490196 3.445404 4.588673 1.510832 20 C 4.586390 2.943741 2.565023 3.967636 2.411949 21 O 4.456927 4.430320 4.347449 5.477057 2.509133 22 O 5.469414 3.579115 2.940988 4.438207 3.623337 23 O 4.598560 3.500848 3.060104 4.593502 2.398846 16 17 18 19 20 16 H 0.000000 17 C 2.217566 0.000000 18 H 2.364056 1.120989 0.000000 19 C 2.152630 2.413246 3.167411 0.000000 20 C 3.169700 1.511245 2.153674 2.285775 0.000000 21 O 2.882367 3.624545 4.329551 1.219914 3.403917 22 O 4.333638 2.509369 2.886235 3.403709 1.219895 23 O 3.130603 2.399942 3.129440 1.398374 1.398599 21 22 23 21 O 0.000000 22 O 4.417661 0.000000 23 O 2.219117 2.219021 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.125582 -1.288200 -0.035835 2 1 0 -1.153317 -2.405819 -0.054486 3 6 0 -2.341749 -0.666758 -0.666379 4 1 0 -3.129629 -1.309018 -1.068372 5 6 0 -2.339400 0.677623 -0.662196 6 1 0 -3.125132 1.324622 -1.060675 7 6 0 -1.120493 1.291047 -0.028458 8 1 0 -1.148448 2.408731 -0.038096 9 6 0 -1.034140 0.759716 1.408761 10 1 0 -0.102191 1.149576 1.893697 11 1 0 -1.906898 1.146102 1.993271 12 6 0 -1.032465 -0.765625 1.404097 13 1 0 -0.096506 -1.156785 1.880457 14 1 0 -1.900126 -1.157267 1.992583 15 6 0 0.090202 0.775847 -0.821716 16 1 0 0.057293 1.187713 -1.863965 17 6 0 0.086954 -0.771713 -0.826001 18 1 0 0.055672 -1.176332 -1.870952 19 6 0 1.414915 1.141644 -0.194067 20 6 0 1.409213 -1.144124 -0.196078 21 8 0 1.959852 2.206168 0.046811 22 8 0 1.947335 -2.211476 0.047495 23 8 0 2.143381 -0.003225 0.143666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957410 0.9024178 0.6740931 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3199778491 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002498 -0.001140 -0.002043 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159892367839 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9966 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 -0.000277606 -0.000232580 -0.000414056 2 1 0.000093227 -0.000029893 0.000072985 3 6 0.000176783 -0.000337876 0.000047416 4 1 0.000134129 -0.000087047 0.000084955 5 6 0.000078424 0.000484628 -0.000346561 6 1 0.000126192 0.000022932 0.000106061 7 6 0.000413432 0.000121869 0.000028773 8 1 -0.000269560 -0.000023398 -0.000141731 9 6 -0.000364841 0.000052592 0.000083130 10 1 -0.000063051 -0.000035704 -0.000063698 11 1 -0.000007724 0.000023513 0.000041802 12 6 0.000044317 0.000041007 0.000134329 13 1 -0.000035164 0.000005331 0.000003672 14 1 0.000043893 0.000002750 -0.000047488 15 6 0.000382537 -0.001397301 0.000068780 16 1 -0.000125543 0.000174929 -0.000099861 17 6 -0.000440797 0.000982946 0.000218623 18 1 -0.000055543 -0.000005141 -0.000038073 19 6 0.000073203 -0.000036831 0.000205592 20 6 0.000039851 0.000094377 0.000168034 21 8 0.000140575 0.000104375 0.000158518 22 8 0.000057653 -0.000056866 0.000062930 23 8 -0.000164388 0.000131386 -0.000334134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397301 RMS 0.000270022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627565 RMS 0.000112284 Search for a local minimum. Step number 17 out of a maximum of 138 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 8 9 10 11 12 13 14 15 16 17 DE= -4.93D-05 DEPred=-3.19D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 1.6412D+00 2.2069D-01 Trust test= 1.55D+00 RLast= 7.36D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 Eigenvalues --- 0.00390 0.00993 0.01103 0.01248 0.01482 Eigenvalues --- 0.01832 0.02066 0.02479 0.02833 0.03147 Eigenvalues --- 0.03303 0.03573 0.03649 0.03824 0.03965 Eigenvalues --- 0.04004 0.04229 0.04758 0.04831 0.05214 Eigenvalues --- 0.05578 0.06938 0.07313 0.07654 0.07864 Eigenvalues --- 0.07964 0.08964 0.09097 0.10315 0.10588 Eigenvalues --- 0.10967 0.11986 0.12373 0.14001 0.16011 Eigenvalues --- 0.17189 0.19002 0.24452 0.25429 0.31005 Eigenvalues --- 0.31341 0.31457 0.31543 0.33056 0.33814 Eigenvalues --- 0.34114 0.35498 0.35629 0.36363 0.36437 Eigenvalues --- 0.37472 0.38109 0.38662 0.40031 0.41705 Eigenvalues --- 0.43726 0.47296 0.54832 0.58248 0.64035 Eigenvalues --- 0.73688 1.17716 1.18997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.76999906D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10982 0.28540 -0.60593 0.02792 0.18279 Iteration 1 RMS(Cart)= 0.00344570 RMS(Int)= 0.00001228 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11294 -0.00003 0.00008 0.00004 0.00012 2.11306 R2 2.84266 0.00031 0.00054 -0.00070 -0.00016 2.84250 R3 2.90007 0.00004 0.00014 0.00057 0.00071 2.90079 R4 2.90389 -0.00007 0.00161 -0.00293 -0.00132 2.90257 R5 2.06565 0.00002 0.00000 0.00004 0.00004 2.06569 R6 2.54053 -0.00027 -0.00063 0.00065 0.00001 2.54054 R7 2.06557 0.00004 0.00006 0.00004 0.00010 2.06567 R8 2.84317 0.00031 0.00079 -0.00111 -0.00032 2.84285 R9 2.11285 0.00002 0.00006 0.00006 0.00012 2.11297 R10 2.90020 0.00006 0.00050 0.00034 0.00085 2.90105 R11 2.90334 -0.00026 0.00092 -0.00139 -0.00047 2.90288 R12 2.11757 0.00004 -0.00025 0.00006 -0.00019 2.11739 R13 2.11502 0.00001 0.00011 -0.00003 0.00009 2.11510 R14 2.88249 -0.00009 -0.00005 0.00027 0.00022 2.88272 R15 2.11779 0.00003 0.00013 0.00003 0.00017 2.11796 R16 2.11492 0.00001 -0.00009 -0.00004 -0.00013 2.11479 R17 2.11868 0.00003 -0.00028 -0.00002 -0.00030 2.11839 R18 2.92448 0.00063 0.00236 0.00009 0.00245 2.92694 R19 2.85506 -0.00003 0.00014 0.00021 0.00035 2.85541 R20 2.11836 0.00003 -0.00017 0.00013 -0.00004 2.11832 R21 2.85584 -0.00008 -0.00037 0.00004 -0.00033 2.85551 R22 2.30530 -0.00012 0.00006 -0.00005 0.00001 2.30531 R23 2.64254 0.00023 0.00014 -0.00002 0.00012 2.64267 R24 2.30527 -0.00006 0.00007 -0.00006 0.00001 2.30528 R25 2.64297 0.00004 -0.00026 -0.00015 -0.00040 2.64256 A1 1.96696 -0.00003 -0.00077 -0.00042 -0.00120 1.96577 A2 1.93641 -0.00004 -0.00076 -0.00024 -0.00099 1.93542 A3 1.92512 0.00001 0.00075 0.00033 0.00107 1.92618 A4 1.87725 -0.00005 0.00063 -0.00082 -0.00019 1.87706 A5 1.85829 0.00025 0.00151 0.00118 0.00268 1.86097 A6 1.89667 -0.00015 -0.00131 0.00002 -0.00130 1.89538 A7 2.08766 0.00009 0.00003 0.00057 0.00059 2.08825 A8 1.99369 0.00005 -0.00003 0.00014 0.00011 1.99379 A9 2.20181 -0.00014 -0.00001 -0.00072 -0.00074 2.20107 A10 2.20127 -0.00005 0.00028 -0.00030 -0.00003 2.20124 A11 1.99373 -0.00001 -0.00003 -0.00009 -0.00013 1.99360 A12 2.08816 0.00006 -0.00026 0.00038 0.00010 2.08826 A13 1.96458 0.00006 0.00027 0.00132 0.00158 1.96616 A14 1.87432 0.00004 -0.00009 0.00094 0.00087 1.87519 A15 1.85898 0.00017 0.00181 -0.00013 0.00169 1.86067 A16 1.93432 0.00006 0.00043 0.00135 0.00177 1.93608 A17 1.92887 -0.00013 -0.00132 -0.00195 -0.00327 1.92560 A18 1.89978 -0.00021 -0.00108 -0.00161 -0.00270 1.89708 A19 1.90881 -0.00002 0.00105 -0.00042 0.00064 1.90945 A20 1.90252 -0.00001 -0.00044 0.00037 -0.00007 1.90245 A21 1.92134 0.00002 -0.00009 -0.00021 -0.00031 1.92102 A22 1.87802 0.00001 -0.00042 0.00003 -0.00039 1.87763 A23 1.92657 0.00007 0.00023 0.00039 0.00062 1.92720 A24 1.92589 -0.00007 -0.00033 -0.00016 -0.00048 1.92541 A25 1.92124 0.00003 -0.00008 0.00002 -0.00006 1.92118 A26 1.90779 -0.00007 -0.00062 -0.00024 -0.00086 1.90693 A27 1.90410 0.00002 -0.00005 -0.00004 -0.00008 1.90402 A28 1.92693 0.00005 -0.00032 0.00014 -0.00017 1.92676 A29 1.92568 -0.00006 0.00026 -0.00010 0.00016 1.92584 A30 1.87741 0.00002 0.00081 0.00021 0.00102 1.87844 A31 1.91098 0.00008 0.00280 0.00149 0.00433 1.91531 A32 1.91251 0.00005 -0.00044 0.00104 0.00059 1.91310 A33 1.97714 -0.00001 -0.00041 0.00018 -0.00024 1.97691 A34 1.94413 -0.00006 -0.00128 -0.00136 -0.00263 1.94150 A35 1.89968 0.00010 -0.00014 -0.00099 -0.00113 1.89855 A36 1.81842 -0.00016 -0.00082 -0.00053 -0.00135 1.81707 A37 1.91382 -0.00020 -0.00082 -0.00053 -0.00136 1.91246 A38 1.91345 0.00010 0.00041 0.00083 0.00124 1.91469 A39 1.97494 0.00002 -0.00040 0.00063 0.00023 1.97517 A40 1.94291 -0.00001 -0.00014 -0.00046 -0.00059 1.94232 A41 1.81670 0.00011 0.00022 0.00033 0.00055 1.81726 A42 1.90077 -0.00001 0.00070 -0.00085 -0.00015 1.90062 A43 2.32537 0.00001 0.00007 -0.00024 -0.00018 2.32519 A44 1.93786 0.00000 0.00018 0.00040 0.00060 1.93846 A45 2.01976 0.00000 -0.00025 -0.00014 -0.00039 2.01937 A46 2.32512 0.00006 0.00005 0.00008 0.00012 2.32524 A47 1.93855 -0.00011 -0.00019 -0.00008 -0.00024 1.93831 A48 2.01937 0.00005 0.00014 0.00001 0.00013 2.01950 A49 1.91318 0.00016 0.00045 -0.00018 0.00031 1.91349 D1 0.00975 -0.00004 0.00264 0.00076 0.00340 0.01315 D2 -3.14006 -0.00007 -0.00020 -0.00015 -0.00035 -3.14041 D3 -2.13010 0.00005 0.00364 0.00190 0.00555 -2.12455 D4 1.00328 0.00002 0.00080 0.00100 0.00180 1.00508 D5 2.12255 0.00012 0.00411 0.00169 0.00580 2.12835 D6 -1.02726 0.00009 0.00126 0.00079 0.00205 -1.02521 D7 -3.11486 0.00006 0.00293 -0.00061 0.00233 -3.11253 D8 1.04903 0.00002 0.00377 -0.00064 0.00313 1.05217 D9 -0.99947 0.00002 0.00318 -0.00075 0.00244 -0.99703 D10 -0.95628 -0.00003 0.00192 -0.00184 0.00009 -0.95619 D11 -3.07557 -0.00006 0.00277 -0.00187 0.00089 -3.07467 D12 1.15911 -0.00006 0.00218 -0.00198 0.00020 1.15931 D13 1.04891 0.00016 0.00335 -0.00088 0.00248 1.05138 D14 -1.07038 0.00013 0.00420 -0.00092 0.00328 -1.06710 D15 -3.11889 0.00013 0.00360 -0.00102 0.00258 -3.11631 D16 3.11593 -0.00003 0.00130 -0.00051 0.00080 3.11673 D17 0.97789 0.00005 0.00173 -0.00012 0.00162 0.97950 D18 -1.14766 -0.00002 0.00080 -0.00006 0.00075 -1.14691 D19 0.97655 -0.00016 0.00086 -0.00092 -0.00006 0.97649 D20 -1.16149 -0.00008 0.00129 -0.00054 0.00075 -1.16074 D21 2.99615 -0.00015 0.00036 -0.00048 -0.00011 2.99604 D22 -1.04094 -0.00016 -0.00002 -0.00058 -0.00059 -1.04153 D23 3.10420 -0.00008 0.00041 -0.00020 0.00022 3.10443 D24 0.97866 -0.00015 -0.00052 -0.00014 -0.00064 0.97802 D25 -3.13319 0.00003 0.00310 0.00107 0.00417 -3.12902 D26 0.00061 -0.00007 -0.00176 -0.00088 -0.00264 -0.00202 D27 -0.00045 0.00000 0.00005 0.00010 0.00015 -0.00030 D28 3.13336 -0.00010 -0.00482 -0.00184 -0.00666 3.12670 D29 -3.13953 -0.00004 0.00030 -0.00232 -0.00202 -3.14155 D30 -1.00587 0.00011 0.00095 0.00085 0.00180 -1.00407 D31 1.02718 -0.00003 0.00057 -0.00062 -0.00005 1.02713 D32 -0.00517 -0.00014 -0.00422 -0.00413 -0.00835 -0.01352 D33 2.12849 0.00001 -0.00357 -0.00096 -0.00452 2.12396 D34 -2.12165 -0.00012 -0.00395 -0.00242 -0.00638 -2.12803 D35 3.08401 -0.00002 0.00265 -0.00176 0.00090 3.08491 D36 -1.15025 -0.00002 0.00249 -0.00174 0.00074 -1.14951 D37 0.96445 -0.00010 0.00174 -0.00184 -0.00009 0.96436 D38 -1.04682 0.00013 0.00320 0.00134 0.00454 -1.04227 D39 1.00210 0.00013 0.00303 0.00135 0.00439 1.00649 D40 3.11680 0.00004 0.00229 0.00126 0.00355 3.12036 D41 1.07798 -0.00013 0.00111 -0.00128 -0.00017 1.07781 D42 3.12690 -0.00013 0.00095 -0.00127 -0.00032 3.12657 D43 -1.04159 -0.00022 0.00020 -0.00137 -0.00116 -1.04275 D44 1.16064 0.00005 0.00207 0.00005 0.00212 1.16276 D45 -0.97647 0.00005 0.00211 0.00010 0.00221 -0.97426 D46 -2.99869 0.00023 0.00368 -0.00002 0.00365 -2.99504 D47 -0.97848 -0.00005 0.00137 -0.00033 0.00105 -0.97743 D48 -3.11558 -0.00005 0.00141 -0.00028 0.00114 -3.11444 D49 1.14538 0.00012 0.00298 -0.00040 0.00258 1.14796 D50 -3.10659 0.00009 0.00239 0.00029 0.00268 -3.10391 D51 1.03950 0.00009 0.00244 0.00034 0.00277 1.04226 D52 -0.98273 0.00026 0.00401 0.00022 0.00421 -0.97852 D53 -0.00551 0.00009 -0.00285 0.00251 -0.00034 -0.00585 D54 2.10232 0.00006 -0.00388 0.00232 -0.00157 2.10075 D55 -2.10794 0.00008 -0.00291 0.00261 -0.00030 -2.10825 D56 -2.11444 0.00006 -0.00426 0.00291 -0.00135 -2.11579 D57 -0.00661 0.00003 -0.00529 0.00272 -0.00257 -0.00918 D58 2.06631 0.00005 -0.00432 0.00301 -0.00131 2.06500 D59 2.09515 0.00004 -0.00367 0.00273 -0.00094 2.09421 D60 -2.08020 0.00001 -0.00471 0.00254 -0.00217 -2.08237 D61 -0.00728 0.00003 -0.00374 0.00283 -0.00091 -0.00819 D62 0.00001 0.00005 -0.00227 0.00050 -0.00176 -0.00175 D63 2.12045 0.00003 -0.00239 0.00087 -0.00151 2.11894 D64 -2.11780 0.00008 -0.00150 -0.00016 -0.00165 -2.11946 D65 -2.11722 -0.00003 -0.00469 -0.00120 -0.00588 -2.12310 D66 0.00321 -0.00005 -0.00481 -0.00082 -0.00562 -0.00241 D67 2.04814 -0.00001 -0.00392 -0.00186 -0.00577 2.04238 D68 2.12074 -0.00003 -0.00345 0.00094 -0.00251 2.11823 D69 -2.04201 -0.00005 -0.00357 0.00131 -0.00226 -2.04426 D70 0.00293 -0.00001 -0.00268 0.00027 -0.00240 0.00052 D71 -1.08360 0.00001 0.00224 0.00592 0.00816 -1.07544 D72 2.08073 0.00003 0.00217 0.00443 0.00661 2.08733 D73 1.04657 0.00017 0.00550 0.00724 0.01273 1.05930 D74 -2.07228 0.00019 0.00543 0.00574 0.01117 -2.06111 D75 3.12233 0.00006 0.00352 0.00491 0.00843 3.13076 D76 0.00348 0.00008 0.00346 0.00341 0.00687 0.01035 D77 1.07635 0.00009 0.00196 -0.00426 -0.00231 1.07404 D78 -2.08516 0.00010 0.00226 -0.00378 -0.00152 -2.08667 D79 -3.13025 -0.00008 0.00090 -0.00437 -0.00348 -3.13373 D80 -0.00857 -0.00007 0.00121 -0.00389 -0.00269 -0.01126 D81 -1.05629 -0.00004 0.00119 -0.00514 -0.00394 -1.06023 D82 2.06539 -0.00003 0.00149 -0.00465 -0.00315 2.06224 D83 -0.00911 -0.00013 -0.00285 -0.00604 -0.00890 -0.01801 D84 -3.13231 -0.00011 -0.00291 -0.00725 -0.01016 3.14071 D85 0.01117 0.00012 0.00097 0.00623 0.00720 0.01838 D86 3.13666 0.00013 0.00122 0.00663 0.00784 -3.13868 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.026237 0.001800 NO RMS Displacement 0.003445 0.001200 NO Predicted change in Energy=-1.321248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085453 1.270806 -0.066539 2 1 0 1.129557 2.388102 -0.072998 3 6 0 2.290599 0.640276 -0.708904 4 1 0 3.087506 1.275790 -1.103826 5 6 0 2.270237 -0.703919 -0.719944 6 1 0 3.047406 -1.356840 -1.125633 7 6 0 1.047424 -1.307973 -0.085130 8 1 0 1.057648 -2.425817 -0.108575 9 6 0 0.975049 -0.790377 1.358337 10 1 0 0.041523 -1.174003 1.844976 11 1 0 1.846378 -1.193052 1.934003 12 6 0 0.992569 0.734954 1.368924 13 1 0 0.063159 1.132888 1.852645 14 1 0 1.867795 1.109888 1.956957 15 6 0 -0.162725 -0.768930 -0.862745 16 1 0 -0.148450 -1.168657 -1.909959 17 6 0 -0.139156 0.779727 -0.852916 18 1 0 -0.109999 1.192902 -1.894551 19 6 0 -1.486775 -1.121251 -0.225611 20 6 0 -1.451642 1.164333 -0.210422 21 8 0 -2.041200 -2.180251 0.017969 22 8 0 -1.972207 2.236586 0.049273 23 8 0 -2.200086 0.030556 0.121033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118184 0.000000 3 C 1.504187 2.192553 0.000000 4 H 2.254818 2.476572 1.093116 0.000000 5 C 2.393782 3.358613 1.344395 2.175900 0.000000 6 H 3.446080 4.337139 2.175981 2.633026 1.093106 7 C 2.579127 3.697007 2.393794 3.446085 1.504374 8 H 3.696967 4.814587 3.358793 4.337365 2.192961 9 C 2.508174 3.489316 2.837415 3.846266 2.450355 10 H 3.274259 4.189396 3.856456 4.896420 3.430301 11 H 3.263706 4.167320 3.247058 4.106578 2.731729 12 C 1.535031 2.197909 2.451778 3.285690 2.840099 13 H 2.178847 2.533943 3.430115 4.231762 3.855291 14 H 2.175428 2.509890 2.739728 3.299031 3.258474 15 C 2.520400 3.501506 2.833430 3.847467 2.438017 16 H 3.297226 4.202174 3.265538 4.134802 2.735355 17 C 1.535974 2.191979 2.438010 3.274199 2.832678 18 H 2.185590 2.506602 2.733866 3.294868 3.262385 19 C 3.516191 4.379959 4.195843 5.238426 3.812305 20 C 2.543401 2.859909 3.811494 4.627576 4.195517 21 O 4.657564 5.561638 5.219981 6.285401 4.616553 22 O 3.208649 3.107868 4.614602 5.277638 5.218870 23 O 3.516841 4.084384 4.607255 5.568619 4.607655 6 7 8 9 10 6 H 0.000000 7 C 2.254985 0.000000 8 H 2.477146 1.118136 0.000000 9 C 3.284151 1.535169 2.198480 0.000000 10 H 4.230045 2.180619 2.532964 1.120472 0.000000 11 H 3.290998 2.174497 2.512753 1.119264 1.807150 12 C 3.849776 2.508153 3.489657 1.525468 2.185230 13 H 4.896388 3.268264 4.183272 2.185139 2.307005 14 H 4.120508 3.269431 4.174202 2.183196 2.926425 15 C 3.274094 1.536136 2.191657 2.495636 2.745461 16 H 3.296070 2.186213 2.506015 3.476652 3.759742 17 C 3.846228 2.521103 3.501699 2.931949 3.335915 18 H 4.130572 3.296665 4.200980 3.961313 4.428234 19 C 4.628643 2.544949 2.861761 2.946006 2.574065 20 C 5.237877 3.517574 4.381333 3.488657 3.452827 21 O 5.280127 3.211090 3.111137 3.581354 2.947579 22 O 6.284078 4.658340 5.562638 4.422949 4.348767 23 O 5.569130 3.518591 4.086480 3.505187 3.073720 11 12 13 14 15 11 H 0.000000 12 C 2.183006 0.000000 13 H 2.931977 1.120776 0.000000 14 H 2.303154 1.119097 1.807794 0.000000 15 C 3.469608 2.928603 3.322842 3.950150 0.000000 16 H 4.330818 3.959386 4.415776 4.920371 1.121001 17 C 3.949826 2.493868 2.736003 3.468752 1.548868 18 H 4.917114 3.475002 3.751674 4.330435 2.217247 19 C 3.972279 3.483559 3.435489 4.581999 1.511018 20 C 4.586149 2.941575 2.559659 3.964739 2.413366 21 O 4.445111 4.418965 4.332580 5.464881 2.509213 22 O 5.467744 3.575790 2.934794 4.433319 3.624793 23 O 4.599777 3.499493 3.055469 4.591647 2.399549 16 17 18 19 20 16 H 0.000000 17 C 2.216671 0.000000 18 H 2.361922 1.120967 0.000000 19 C 2.151834 2.413152 3.167992 0.000000 20 C 3.166951 1.511072 2.153395 2.285904 0.000000 21 O 2.884914 3.624594 4.331908 1.219918 3.403819 22 O 4.331324 2.509275 2.887135 3.403862 1.219900 23 O 3.126060 2.399430 3.127633 1.398440 1.398385 21 22 23 21 O 0.000000 22 O 4.417487 0.000000 23 O 2.218904 2.218929 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.122021 -1.289784 -0.032614 2 1 0 -1.148693 -2.407562 -0.046643 3 6 0 -2.342224 -0.673792 -0.660497 4 1 0 -3.132373 -1.318972 -1.053319 5 6 0 -2.342987 0.670601 -0.662159 6 1 0 -3.133647 1.314051 -1.056760 7 6 0 -1.124496 1.289342 -0.033206 8 1 0 -1.152403 2.407023 -0.048625 9 6 0 -1.031940 0.762896 1.405902 10 1 0 -0.100484 1.157732 1.887517 11 1 0 -1.904607 1.147817 1.991599 12 6 0 -1.025505 -0.762559 1.405801 13 1 0 -0.085964 -1.149212 1.878981 14 1 0 -1.889801 -1.155280 1.998374 15 6 0 0.087379 0.774801 -0.824609 16 1 0 0.058078 1.181546 -1.868805 17 6 0 0.088123 -0.774066 -0.825584 18 1 0 0.056705 -1.180375 -1.869850 19 6 0 1.411047 1.143420 -0.195961 20 6 0 1.411803 -1.142484 -0.196713 21 8 0 1.950860 2.209271 0.050541 22 8 0 1.951236 -2.208215 0.051047 23 8 0 2.145170 0.000567 0.136584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961506 0.9029656 0.6742733 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3615119222 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000946 -0.000520 -0.001075 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159905728553 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9966 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 0.000003277 0.000082189 0.000031148 2 1 -0.000005080 -0.000015042 0.000011175 3 6 0.000082244 -0.000474512 0.000031236 4 1 0.000004707 -0.000028843 -0.000049861 5 6 0.000132870 0.000405984 0.000156309 6 1 0.000010640 0.000035328 -0.000036057 7 6 -0.000257001 0.000126251 -0.000116208 8 1 0.000032747 0.000020230 0.000064099 9 6 0.000150857 -0.000002911 -0.000039181 10 1 -0.000111493 -0.000030672 -0.000103542 11 1 -0.000018166 0.000004224 0.000020601 12 6 0.000017143 -0.000055526 0.000010375 13 1 0.000072451 0.000001330 0.000081704 14 1 0.000008060 0.000001790 -0.000005637 15 6 -0.000249343 -0.000227846 -0.000093240 16 1 0.000155384 -0.000065642 -0.000039904 17 6 -0.000153861 0.000268455 -0.000065918 18 1 -0.000007885 0.000009599 -0.000016790 19 6 0.000076380 -0.000121447 0.000159715 20 6 0.000086109 0.000049829 0.000058313 21 8 0.000070937 0.000069466 0.000054731 22 8 0.000017736 -0.000034339 -0.000003328 23 8 -0.000118713 -0.000017896 -0.000109738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474512 RMS 0.000118764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386873 RMS 0.000056078 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -1.34D-05 DEPred=-1.32D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 1.6412D+00 1.1835D-01 Trust test= 1.01D+00 RLast= 3.94D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 Eigenvalues --- 0.00417 0.00814 0.01102 0.01248 0.01518 Eigenvalues --- 0.01804 0.02053 0.02483 0.03071 0.03131 Eigenvalues --- 0.03281 0.03636 0.03713 0.03819 0.04003 Eigenvalues --- 0.04027 0.04392 0.04752 0.04817 0.05261 Eigenvalues --- 0.05520 0.06753 0.07333 0.07722 0.07881 Eigenvalues --- 0.07957 0.08965 0.09079 0.10345 0.10555 Eigenvalues --- 0.10879 0.11759 0.12536 0.14074 0.16363 Eigenvalues --- 0.17125 0.19016 0.24130 0.25158 0.31131 Eigenvalues --- 0.31438 0.31518 0.31857 0.33035 0.34016 Eigenvalues --- 0.34125 0.35504 0.35646 0.36259 0.36435 Eigenvalues --- 0.37446 0.38331 0.38790 0.40163 0.41863 Eigenvalues --- 0.43200 0.47049 0.54889 0.58230 0.64459 Eigenvalues --- 0.73682 1.17719 1.19134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.12346801D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93331 0.21260 -0.26846 0.04955 0.07299 Iteration 1 RMS(Cart)= 0.00125427 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11306 -0.00002 -0.00001 -0.00005 -0.00006 2.11300 R2 2.84250 0.00012 0.00028 -0.00016 0.00011 2.84261 R3 2.90079 0.00005 -0.00003 0.00005 0.00003 2.90082 R4 2.90257 0.00016 0.00019 0.00024 0.00043 2.90300 R5 2.06569 0.00000 0.00002 0.00003 0.00005 2.06573 R6 2.54054 -0.00039 -0.00037 -0.00006 -0.00044 2.54010 R7 2.06567 0.00000 0.00003 0.00002 0.00006 2.06573 R8 2.84285 0.00009 0.00038 -0.00026 0.00013 2.84298 R9 2.11297 -0.00002 -0.00001 -0.00001 -0.00002 2.11295 R10 2.90105 -0.00013 0.00005 0.00001 0.00006 2.90110 R11 2.90288 -0.00009 0.00013 -0.00012 0.00001 2.90288 R12 2.11739 0.00006 -0.00005 0.00016 0.00011 2.11749 R13 2.11510 -0.00001 0.00003 -0.00008 -0.00005 2.11505 R14 2.88272 -0.00006 -0.00010 -0.00001 -0.00010 2.88261 R15 2.11796 -0.00002 -0.00005 -0.00001 -0.00006 2.11790 R16 2.11479 0.00000 0.00004 0.00002 0.00006 2.11485 R17 2.11839 0.00006 0.00001 -0.00001 0.00000 2.11839 R18 2.92694 0.00016 0.00071 0.00003 0.00074 2.92768 R19 2.85541 -0.00003 -0.00025 0.00004 -0.00022 2.85519 R20 2.11832 0.00002 0.00007 -0.00006 0.00001 2.11833 R21 2.85551 -0.00005 -0.00019 -0.00005 -0.00023 2.85528 R22 2.30531 -0.00008 0.00001 -0.00003 -0.00003 2.30529 R23 2.64267 0.00007 0.00012 -0.00001 0.00011 2.64278 R24 2.30528 -0.00004 0.00000 -0.00001 -0.00001 2.30527 R25 2.64256 0.00010 0.00014 -0.00002 0.00012 2.64269 A1 1.96577 0.00004 -0.00013 0.00028 0.00016 1.96593 A2 1.93542 0.00000 -0.00012 0.00013 0.00002 1.93543 A3 1.92618 -0.00002 0.00013 -0.00038 -0.00025 1.92593 A4 1.87706 -0.00007 -0.00041 -0.00031 -0.00072 1.87635 A5 1.86097 0.00002 0.00022 0.00016 0.00038 1.86135 A6 1.89538 0.00004 0.00032 0.00012 0.00044 1.89582 A7 2.08825 0.00002 0.00011 0.00010 0.00020 2.08845 A8 1.99379 0.00003 -0.00011 0.00008 -0.00002 1.99377 A9 2.20107 -0.00006 0.00000 -0.00018 -0.00018 2.20089 A10 2.20124 -0.00007 -0.00008 -0.00017 -0.00026 2.20097 A11 1.99360 0.00004 0.00003 0.00000 0.00003 1.99363 A12 2.08826 0.00002 0.00005 0.00019 0.00023 2.08849 A13 1.96616 0.00002 -0.00024 -0.00008 -0.00032 1.96584 A14 1.87519 -0.00008 -0.00049 0.00014 -0.00035 1.87484 A15 1.86067 0.00007 0.00038 0.00022 0.00060 1.86127 A16 1.93608 -0.00004 -0.00032 -0.00035 -0.00067 1.93541 A17 1.92560 -0.00004 0.00010 0.00044 0.00054 1.92614 A18 1.89708 0.00007 0.00062 -0.00036 0.00025 1.89733 A19 1.90945 -0.00008 0.00014 -0.00061 -0.00048 1.90897 A20 1.90245 0.00000 -0.00005 0.00039 0.00034 1.90279 A21 1.92102 0.00005 0.00008 -0.00003 0.00006 1.92108 A22 1.87763 0.00003 -0.00015 0.00017 0.00002 1.87765 A23 1.92720 0.00003 0.00012 -0.00008 0.00003 1.92723 A24 1.92541 -0.00004 -0.00014 0.00016 0.00002 1.92543 A25 1.92118 -0.00006 -0.00018 0.00002 -0.00014 1.92104 A26 1.90693 0.00004 0.00035 0.00008 0.00043 1.90736 A27 1.90402 0.00003 -0.00028 -0.00005 -0.00034 1.90368 A28 1.92676 0.00001 0.00007 0.00011 0.00017 1.92693 A29 1.92584 0.00001 0.00004 -0.00004 0.00000 1.92584 A30 1.87844 -0.00003 0.00000 -0.00013 -0.00012 1.87831 A31 1.91531 -0.00006 -0.00071 -0.00001 -0.00072 1.91459 A32 1.91310 -0.00003 -0.00073 0.00017 -0.00055 1.91255 A33 1.97691 -0.00004 0.00026 -0.00079 -0.00054 1.97637 A34 1.94150 0.00004 0.00012 0.00024 0.00037 1.94186 A35 1.89855 0.00008 0.00103 0.00044 0.00147 1.90002 A36 1.81707 0.00001 0.00009 -0.00005 0.00004 1.81712 A37 1.91246 -0.00008 0.00031 -0.00020 0.00011 1.91257 A38 1.91469 0.00003 0.00014 -0.00035 -0.00021 1.91449 A39 1.97517 0.00004 0.00062 -0.00026 0.00036 1.97553 A40 1.94232 0.00001 -0.00080 0.00054 -0.00027 1.94205 A41 1.81726 0.00000 -0.00013 -0.00002 -0.00014 1.81711 A42 1.90062 0.00000 -0.00018 0.00033 0.00015 1.90077 A43 2.32519 0.00001 0.00015 -0.00002 0.00013 2.32532 A44 1.93846 -0.00002 -0.00016 0.00005 -0.00011 1.93835 A45 2.01937 0.00001 0.00001 -0.00002 -0.00001 2.01936 A46 2.32524 0.00001 0.00008 -0.00001 0.00006 2.32530 A47 1.93831 -0.00001 -0.00007 0.00007 0.00002 1.93833 A48 2.01950 0.00001 -0.00002 -0.00006 -0.00008 2.01941 A49 1.91349 0.00003 0.00019 -0.00009 0.00011 1.91360 D1 0.01315 -0.00002 0.00096 -0.00071 0.00025 0.01340 D2 -3.14041 -0.00002 -0.00022 -0.00010 -0.00032 -3.14073 D3 -2.12455 0.00001 0.00147 -0.00084 0.00063 -2.12392 D4 1.00508 0.00001 0.00029 -0.00024 0.00005 1.00513 D5 2.12835 -0.00001 0.00119 -0.00091 0.00029 2.12863 D6 -1.02521 -0.00001 0.00001 -0.00030 -0.00029 -1.02550 D7 -3.11253 0.00000 -0.00028 -0.00118 -0.00146 -3.11399 D8 1.05217 0.00000 -0.00048 -0.00138 -0.00186 1.05031 D9 -0.99703 0.00000 -0.00052 -0.00124 -0.00176 -0.99880 D10 -0.95619 0.00000 -0.00078 -0.00095 -0.00173 -0.95792 D11 -3.07467 -0.00001 -0.00098 -0.00115 -0.00213 -3.07681 D12 1.15931 -0.00001 -0.00102 -0.00101 -0.00204 1.15727 D13 1.05138 0.00000 -0.00059 -0.00086 -0.00144 1.04994 D14 -1.06710 -0.00001 -0.00079 -0.00106 -0.00184 -1.06895 D15 -3.11631 -0.00001 -0.00083 -0.00092 -0.00175 -3.11805 D16 3.11673 -0.00001 -0.00042 -0.00022 -0.00063 3.11610 D17 0.97950 0.00001 0.00029 -0.00053 -0.00024 0.97926 D18 -1.14691 -0.00004 0.00000 -0.00052 -0.00052 -1.14743 D19 0.97649 -0.00005 -0.00047 -0.00044 -0.00091 0.97558 D20 -1.16074 -0.00003 0.00023 -0.00075 -0.00052 -1.16125 D21 2.99604 -0.00008 -0.00006 -0.00074 -0.00080 2.99524 D22 -1.04153 0.00000 -0.00026 -0.00022 -0.00048 -1.04202 D23 3.10443 0.00002 0.00044 -0.00053 -0.00009 3.10433 D24 0.97802 -0.00002 0.00015 -0.00052 -0.00038 0.97764 D25 -3.12902 0.00001 0.00134 -0.00053 0.00081 -3.12821 D26 -0.00202 0.00004 0.00040 0.00067 0.00107 -0.00095 D27 -0.00030 0.00001 0.00007 0.00012 0.00019 -0.00011 D28 3.12670 0.00004 -0.00088 0.00133 0.00046 3.12715 D29 -3.14155 0.00003 0.00038 0.00006 0.00044 -3.14110 D30 -1.00407 -0.00006 -0.00051 -0.00033 -0.00085 -1.00491 D31 1.02713 0.00001 0.00015 -0.00058 -0.00043 1.02670 D32 -0.01352 0.00006 -0.00049 0.00118 0.00069 -0.01283 D33 2.12396 -0.00004 -0.00139 0.00078 -0.00061 2.12336 D34 -2.12803 0.00004 -0.00073 0.00054 -0.00019 -2.12822 D35 3.08491 0.00003 0.00024 -0.00144 -0.00119 3.08371 D36 -1.14951 0.00003 0.00011 -0.00135 -0.00124 -1.15075 D37 0.96436 0.00001 -0.00005 -0.00092 -0.00097 0.96339 D38 -1.04227 -0.00002 -0.00058 -0.00167 -0.00225 -1.04452 D39 1.00649 -0.00003 -0.00071 -0.00158 -0.00230 1.00419 D40 3.12036 -0.00004 -0.00087 -0.00115 -0.00202 3.11834 D41 1.07781 -0.00005 -0.00026 -0.00158 -0.00184 1.07597 D42 3.12657 -0.00005 -0.00039 -0.00149 -0.00189 3.12469 D43 -1.04275 -0.00007 -0.00054 -0.00106 -0.00161 -1.04436 D44 1.16276 0.00003 -0.00120 0.00029 -0.00092 1.16184 D45 -0.97426 0.00003 -0.00043 -0.00012 -0.00055 -0.97481 D46 -2.99504 0.00006 -0.00023 0.00031 0.00008 -2.99496 D47 -0.97743 -0.00002 -0.00121 0.00000 -0.00122 -0.97864 D48 -3.11444 -0.00002 -0.00044 -0.00041 -0.00086 -3.11530 D49 1.14796 0.00001 -0.00024 0.00001 -0.00022 1.14774 D50 -3.10391 0.00001 -0.00128 0.00039 -0.00089 -3.10480 D51 1.04226 0.00001 -0.00051 -0.00002 -0.00053 1.04173 D52 -0.97852 0.00004 -0.00030 0.00040 0.00010 -0.97842 D53 -0.00585 0.00001 0.00053 0.00142 0.00195 -0.00390 D54 2.10075 0.00003 0.00090 0.00161 0.00251 2.10327 D55 -2.10825 0.00000 0.00097 0.00150 0.00247 -2.10578 D56 -2.11579 0.00005 0.00023 0.00226 0.00249 -2.11330 D57 -0.00918 0.00007 0.00060 0.00245 0.00305 -0.00614 D58 2.06500 0.00005 0.00067 0.00233 0.00300 2.06800 D59 2.09421 0.00001 0.00043 0.00200 0.00243 2.09664 D60 -2.08237 0.00004 0.00080 0.00218 0.00298 -2.07939 D61 -0.00819 0.00001 0.00087 0.00207 0.00294 -0.00525 D62 -0.00175 0.00001 0.00064 0.00046 0.00110 -0.00065 D63 2.11894 0.00000 0.00050 0.00023 0.00074 2.11968 D64 -2.11946 0.00000 -0.00017 0.00087 0.00070 -2.11876 D65 -2.12310 0.00007 0.00194 0.00019 0.00213 -2.12097 D66 -0.00241 0.00006 0.00180 -0.00003 0.00177 -0.00064 D67 2.04238 0.00007 0.00113 0.00060 0.00173 2.04410 D68 2.11823 -0.00005 0.00062 -0.00042 0.00020 2.11843 D69 -2.04426 -0.00006 0.00048 -0.00064 -0.00016 -2.04442 D70 0.00052 -0.00005 -0.00019 0.00000 -0.00020 0.00033 D71 -1.07544 0.00002 0.00093 0.00134 0.00227 -1.07317 D72 2.08733 0.00004 0.00106 0.00047 0.00153 2.08887 D73 1.05930 -0.00002 0.00094 0.00112 0.00205 1.06135 D74 -2.06111 -0.00001 0.00107 0.00025 0.00131 -2.05980 D75 3.13076 0.00007 0.00162 0.00158 0.00320 3.13396 D76 0.01035 0.00008 0.00175 0.00071 0.00246 0.01281 D77 1.07404 0.00006 -0.00177 -0.00037 -0.00214 1.07190 D78 -2.08667 0.00008 -0.00202 -0.00032 -0.00234 -2.08902 D79 -3.13373 -0.00001 -0.00115 -0.00076 -0.00191 -3.13564 D80 -0.01126 0.00000 -0.00141 -0.00071 -0.00211 -0.01338 D81 -1.06023 0.00000 -0.00224 0.00001 -0.00223 -1.06246 D82 2.06224 0.00002 -0.00249 0.00006 -0.00243 2.05981 D83 -0.01801 -0.00009 -0.00272 -0.00119 -0.00392 -0.02193 D84 3.14071 -0.00007 -0.00262 -0.00190 -0.00452 3.13619 D85 0.01838 0.00005 0.00259 0.00119 0.00378 0.02216 D86 -3.13868 0.00006 0.00238 0.00124 0.00362 -3.13506 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005098 0.001800 NO RMS Displacement 0.001254 0.001200 NO Predicted change in Energy=-2.090638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085377 1.270974 -0.066797 2 1 0 1.129375 2.388241 -0.073422 3 6 0 2.290582 0.640221 -0.708971 4 1 0 3.087783 1.275439 -1.103843 5 6 0 2.270319 -0.703750 -0.719345 6 1 0 3.048002 -1.356615 -1.124217 7 6 0 1.046872 -1.307629 -0.085427 8 1 0 1.057753 -2.425474 -0.108068 9 6 0 0.974135 -0.789998 1.358042 10 1 0 0.039476 -1.172528 1.843499 11 1 0 1.844237 -1.193858 1.934680 12 6 0 0.993597 0.735253 1.368802 13 1 0 0.065652 1.134464 1.854205 14 1 0 1.870354 1.109011 1.955365 15 6 0 -0.163151 -0.769072 -0.863581 16 1 0 -0.147184 -1.168625 -1.910838 17 6 0 -0.139739 0.779974 -0.852883 18 1 0 -0.110812 1.193461 -1.894406 19 6 0 -1.486835 -1.121930 -0.226256 20 6 0 -1.452120 1.163839 -0.210020 21 8 0 -2.039895 -2.181125 0.019506 22 8 0 -1.972212 2.235756 0.051971 23 8 0 -2.201503 0.029710 0.118371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118153 0.000000 3 C 1.504246 2.192692 0.000000 4 H 2.255019 2.476985 1.093140 0.000000 5 C 2.393625 3.358478 1.344164 2.175609 0.000000 6 H 3.445904 4.336963 2.175654 2.632434 1.093136 7 C 2.578957 3.696810 2.393688 3.445973 1.504441 8 H 3.696781 4.814372 3.358487 4.336974 2.192785 9 C 2.508017 3.489182 2.837447 3.846351 2.450115 10 H 3.273201 4.188262 3.855988 4.896074 3.429954 11 H 3.264533 4.168325 3.248379 4.108097 2.732325 12 C 1.535046 2.197912 2.451192 3.285025 2.839208 13 H 2.179156 2.533616 3.429936 4.231217 3.855223 14 H 2.175214 2.510270 2.737707 3.296753 3.255786 15 C 2.521007 3.501942 2.833870 3.847899 2.438616 16 H 3.297171 4.202023 3.264829 4.133969 2.734974 17 C 1.536204 2.191970 2.438586 3.274960 2.833310 18 H 2.185643 2.506302 2.734597 3.295864 3.263428 19 C 3.516773 4.380550 4.196078 5.238766 3.812377 20 C 2.543793 2.860409 3.811948 4.628400 4.195694 21 O 4.657441 5.561656 5.219550 6.285127 4.615894 22 O 3.208389 3.107864 4.614778 5.278415 5.218687 23 O 3.518324 4.085854 4.608258 5.569756 4.608353 6 7 8 9 10 6 H 0.000000 7 C 2.255217 0.000000 8 H 2.477117 1.118127 0.000000 9 C 3.283837 1.535198 2.198011 0.000000 10 H 4.229948 2.180334 2.532860 1.120529 0.000000 11 H 3.291260 2.174757 2.511624 1.119237 1.807189 12 C 3.848589 2.508184 3.489334 1.525413 2.185249 13 H 4.896007 3.269370 4.184248 2.185194 2.307165 14 H 4.117036 3.268501 4.172607 2.183171 2.927464 15 C 3.274850 1.536139 2.192048 2.495890 2.744470 16 H 3.295956 2.185685 2.506296 3.476535 3.758977 17 C 3.847119 2.520936 3.501946 2.931504 3.333895 18 H 4.132092 3.296678 4.201575 3.961015 4.426333 19 C 4.628840 2.544404 2.861490 2.945600 2.572173 20 C 5.238276 3.516907 4.380984 3.487551 3.449696 21 O 5.279641 3.209694 3.109888 3.579286 2.944147 22 O 6.284194 4.657180 5.561777 4.420631 4.344291 23 O 5.569849 3.518799 4.086802 3.506192 3.073016 11 12 13 14 15 11 H 0.000000 12 C 2.182951 0.000000 13 H 2.931028 1.120744 0.000000 14 H 2.303110 1.119130 1.807713 0.000000 15 C 3.469916 2.929947 3.325982 3.950796 0.000000 16 H 4.330636 3.960072 4.418718 4.919919 1.121002 17 C 3.950023 2.494461 2.737914 3.469149 1.549259 18 H 4.917663 3.475371 3.753226 4.330460 2.217403 19 C 3.971255 3.485095 3.439455 4.583370 1.510904 20 C 4.585242 2.942430 2.562327 3.966198 2.413446 21 O 4.441742 4.419042 4.335040 5.464667 2.509164 22 O 5.465540 3.575133 2.934925 4.433709 3.624903 23 O 4.600446 3.502860 3.061632 4.595590 2.399408 16 17 18 19 20 16 H 0.000000 17 C 2.217287 0.000000 18 H 2.362423 1.120972 0.000000 19 C 2.152826 2.413414 3.168154 0.000000 20 C 3.167969 1.510950 2.153403 2.286090 0.000000 21 O 2.886822 3.624881 4.332695 1.219905 3.403960 22 O 4.332800 2.509187 2.887832 3.403977 1.219894 23 O 3.126327 2.399396 3.126752 1.398496 1.398450 21 22 23 21 O 0.000000 22 O 4.417519 0.000000 23 O 2.218937 2.218924 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.122785 -1.289484 -0.033321 2 1 0 -1.149983 -2.407210 -0.047916 3 6 0 -2.342732 -0.672360 -0.660730 4 1 0 -3.133561 -1.316664 -1.053689 5 6 0 -2.342828 0.671803 -0.661243 6 1 0 -3.133652 1.315769 -1.054754 7 6 0 -1.123330 1.289473 -0.033029 8 1 0 -1.151258 2.407161 -0.047238 9 6 0 -1.030637 0.762430 1.405883 10 1 0 -0.097796 1.155498 1.886394 11 1 0 -1.901841 1.148827 1.992731 12 6 0 -1.027003 -0.762979 1.405423 13 1 0 -0.089086 -1.151642 1.880103 14 1 0 -1.893050 -1.154263 1.996449 15 6 0 0.088079 0.775024 -0.825212 16 1 0 0.057265 1.181960 -1.869290 17 6 0 0.088121 -0.774235 -0.825879 18 1 0 0.056660 -1.180463 -1.870182 19 6 0 1.411613 1.143202 -0.196299 20 6 0 1.411511 -1.142888 -0.196829 21 8 0 1.950687 2.208819 0.052754 22 8 0 1.949899 -2.208700 0.052823 23 8 0 2.146445 0.000019 0.133773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961816 0.9029439 0.6742460 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3547762453 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000129 0.000007 0.000200 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159908325986 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9966 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 -0.000123650 0.000023047 -0.000035911 2 1 0.000002999 -0.000004030 0.000005688 3 6 0.000052455 -0.000149727 0.000015068 4 1 -0.000016924 -0.000007304 -0.000035497 5 6 0.000038572 0.000107586 0.000045725 6 1 -0.000020983 0.000011264 -0.000027649 7 6 -0.000048888 0.000062912 0.000004687 8 1 -0.000020260 0.000002422 0.000003289 9 6 0.000033463 -0.000010580 -0.000021823 10 1 -0.000084149 -0.000016501 -0.000075030 11 1 -0.000008131 -0.000005045 0.000004060 12 6 -0.000018566 -0.000017612 0.000000174 13 1 0.000052458 -0.000001093 0.000047797 14 1 -0.000000912 -0.000002715 0.000004633 15 6 0.000059253 -0.000020729 0.000036121 16 1 0.000031155 -0.000023152 -0.000006528 17 6 0.000039623 0.000050825 -0.000028904 18 1 -0.000019367 0.000012972 -0.000001566 19 6 0.000008101 -0.000020862 0.000052778 20 6 0.000029457 -0.000001227 0.000013406 21 8 0.000039954 0.000053618 0.000018199 22 8 0.000002977 -0.000021355 -0.000012344 23 8 -0.000028634 -0.000022715 -0.000006373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149727 RMS 0.000040186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138014 RMS 0.000024919 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -2.60D-06 DEPred=-2.09D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 1.6412D+00 4.9841D-02 Trust test= 1.24D+00 RLast= 1.66D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 Eigenvalues --- 0.00352 0.00823 0.01092 0.01245 0.01580 Eigenvalues --- 0.01734 0.02075 0.02484 0.03069 0.03217 Eigenvalues --- 0.03335 0.03652 0.03742 0.03942 0.04031 Eigenvalues --- 0.04054 0.04426 0.04749 0.04868 0.05276 Eigenvalues --- 0.05426 0.06646 0.07303 0.07718 0.07827 Eigenvalues --- 0.08005 0.09007 0.09226 0.10411 0.10568 Eigenvalues --- 0.10928 0.11852 0.12529 0.14031 0.16325 Eigenvalues --- 0.17175 0.18908 0.24519 0.25095 0.31080 Eigenvalues --- 0.31428 0.31526 0.31835 0.32520 0.34055 Eigenvalues --- 0.34532 0.35497 0.35633 0.36183 0.36438 Eigenvalues --- 0.37455 0.38418 0.39169 0.40130 0.41881 Eigenvalues --- 0.42669 0.46955 0.54783 0.58995 0.64540 Eigenvalues --- 0.72269 1.17698 1.18970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.47732559D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55962 -0.50054 -0.14732 0.14208 -0.05384 Iteration 1 RMS(Cart)= 0.00104801 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11300 0.00000 -0.00004 0.00004 0.00000 2.11300 R2 2.84261 0.00006 0.00006 0.00005 0.00011 2.84272 R3 2.90082 0.00005 0.00003 0.00007 0.00010 2.90092 R4 2.90300 -0.00005 0.00027 -0.00053 -0.00026 2.90275 R5 2.06573 0.00000 0.00002 -0.00002 0.00000 2.06574 R6 2.54010 -0.00010 -0.00019 0.00004 -0.00015 2.53995 R7 2.06573 -0.00001 0.00002 -0.00002 0.00000 2.06573 R8 2.84298 0.00001 0.00000 -0.00005 -0.00005 2.84293 R9 2.11295 0.00000 0.00000 0.00002 0.00002 2.11298 R10 2.90110 -0.00010 -0.00002 -0.00007 -0.00009 2.90101 R11 2.90288 -0.00014 -0.00005 -0.00003 -0.00007 2.90281 R12 2.11749 0.00004 0.00008 0.00008 0.00016 2.11765 R13 2.11505 0.00000 -0.00003 -0.00004 -0.00007 2.11498 R14 2.88261 -0.00001 -0.00004 0.00002 -0.00002 2.88259 R15 2.11790 -0.00002 -0.00004 -0.00004 -0.00008 2.11782 R16 2.11485 0.00000 0.00004 0.00001 0.00005 2.11490 R17 2.11839 0.00001 0.00003 -0.00003 -0.00001 2.11838 R18 2.92768 -0.00001 0.00027 0.00004 0.00031 2.92798 R19 2.85519 -0.00001 -0.00002 0.00001 -0.00001 2.85519 R20 2.11833 0.00001 0.00000 0.00003 0.00003 2.11836 R21 2.85528 -0.00002 -0.00015 0.00007 -0.00008 2.85521 R22 2.30529 -0.00006 -0.00002 -0.00001 -0.00003 2.30526 R23 2.64278 -0.00001 0.00004 -0.00004 0.00000 2.64278 R24 2.30527 -0.00002 -0.00001 0.00000 -0.00001 2.30525 R25 2.64269 0.00001 0.00001 0.00003 0.00004 2.64272 A1 1.96593 0.00001 0.00006 -0.00004 0.00002 1.96594 A2 1.93543 0.00000 0.00001 -0.00011 -0.00010 1.93533 A3 1.92593 0.00001 -0.00011 0.00011 0.00001 1.92594 A4 1.87635 0.00000 -0.00033 -0.00002 -0.00035 1.87599 A5 1.86135 -0.00001 0.00011 -0.00003 0.00008 1.86143 A6 1.89582 -0.00001 0.00028 0.00009 0.00037 1.89619 A7 2.08845 0.00001 0.00009 0.00000 0.00009 2.08855 A8 1.99377 0.00000 0.00006 -0.00010 -0.00004 1.99372 A9 2.20089 -0.00001 -0.00016 0.00011 -0.00004 2.20084 A10 2.20097 -0.00001 -0.00011 0.00003 -0.00007 2.20090 A11 1.99363 0.00000 -0.00001 0.00004 0.00003 1.99366 A12 2.08849 0.00000 0.00012 -0.00006 0.00006 2.08855 A13 1.96584 0.00001 0.00003 0.00003 0.00006 1.96591 A14 1.87484 0.00003 0.00018 0.00038 0.00055 1.87539 A15 1.86127 0.00000 -0.00002 0.00006 0.00004 1.86131 A16 1.93541 -0.00001 -0.00014 0.00006 -0.00008 1.93533 A17 1.92614 -0.00001 0.00005 -0.00016 -0.00011 1.92603 A18 1.89733 -0.00001 -0.00010 -0.00037 -0.00047 1.89686 A19 1.90897 -0.00005 -0.00030 -0.00030 -0.00060 1.90837 A20 1.90279 -0.00001 0.00022 0.00013 0.00035 1.90314 A21 1.92108 0.00003 0.00001 -0.00004 -0.00003 1.92105 A22 1.87765 0.00003 0.00000 0.00014 0.00014 1.87779 A23 1.92723 0.00001 0.00002 -0.00002 0.00000 1.92722 A24 1.92543 -0.00001 0.00004 0.00011 0.00015 1.92558 A25 1.92104 -0.00004 -0.00001 -0.00001 -0.00002 1.92102 A26 1.90736 0.00002 0.00021 0.00014 0.00036 1.90771 A27 1.90368 0.00003 -0.00016 -0.00002 -0.00019 1.90350 A28 1.92693 0.00001 0.00011 0.00002 0.00013 1.92706 A29 1.92584 0.00000 -0.00005 -0.00001 -0.00006 1.92578 A30 1.87831 -0.00002 -0.00011 -0.00012 -0.00023 1.87808 A31 1.91459 -0.00002 -0.00001 -0.00016 -0.00017 1.91442 A32 1.91255 0.00004 0.00007 -0.00016 -0.00009 1.91246 A33 1.97637 -0.00004 -0.00015 -0.00021 -0.00036 1.97601 A34 1.94186 0.00000 -0.00007 0.00030 0.00023 1.94209 A35 1.90002 0.00003 0.00030 0.00019 0.00049 1.90051 A36 1.81712 -0.00001 -0.00014 0.00006 -0.00007 1.81704 A37 1.91257 -0.00003 -0.00021 0.00017 -0.00004 1.91253 A38 1.91449 0.00003 -0.00038 0.00043 0.00005 1.91454 A39 1.97553 -0.00001 0.00015 -0.00014 0.00001 1.97554 A40 1.94205 0.00000 0.00024 -0.00021 0.00003 1.94208 A41 1.81711 0.00001 0.00007 -0.00011 -0.00004 1.81707 A42 1.90077 0.00000 0.00017 -0.00018 -0.00001 1.90075 A43 2.32532 0.00000 0.00000 -0.00003 -0.00003 2.32529 A44 1.93835 0.00001 0.00005 0.00000 0.00006 1.93840 A45 2.01936 -0.00001 -0.00004 0.00003 -0.00002 2.01934 A46 2.32530 0.00000 0.00005 -0.00006 -0.00001 2.32529 A47 1.93833 0.00000 -0.00002 0.00008 0.00005 1.93839 A48 2.01941 -0.00001 -0.00003 -0.00002 -0.00005 2.01937 A49 1.91360 -0.00002 0.00000 -0.00004 -0.00004 1.91356 D1 0.01340 -0.00002 -0.00033 -0.00060 -0.00092 0.01248 D2 -3.14073 -0.00001 -0.00024 -0.00020 -0.00044 -3.14117 D3 -2.12392 -0.00003 -0.00014 -0.00042 -0.00056 -2.12448 D4 1.00513 -0.00001 -0.00005 -0.00002 -0.00007 1.00506 D5 2.12863 -0.00001 -0.00035 -0.00050 -0.00085 2.12778 D6 -1.02550 0.00000 -0.00026 -0.00010 -0.00037 -1.02587 D7 -3.11399 -0.00001 -0.00086 -0.00047 -0.00133 -3.11531 D8 1.05031 0.00000 -0.00113 -0.00058 -0.00171 1.04860 D9 -0.99880 0.00000 -0.00103 -0.00050 -0.00153 -1.00033 D10 -0.95792 0.00001 -0.00100 -0.00060 -0.00161 -0.95952 D11 -3.07681 0.00001 -0.00127 -0.00071 -0.00199 -3.07879 D12 1.15727 0.00001 -0.00118 -0.00063 -0.00181 1.15546 D13 1.04994 -0.00001 -0.00091 -0.00060 -0.00151 1.04843 D14 -1.06895 -0.00001 -0.00118 -0.00071 -0.00189 -1.07084 D15 -3.11805 -0.00001 -0.00108 -0.00063 -0.00172 -3.11977 D16 3.11610 0.00000 -0.00040 0.00016 -0.00024 3.11586 D17 0.97926 0.00000 -0.00032 0.00003 -0.00028 0.97898 D18 -1.14743 -0.00002 -0.00036 0.00005 -0.00031 -1.14774 D19 0.97558 -0.00001 -0.00048 0.00017 -0.00031 0.97527 D20 -1.16125 -0.00001 -0.00040 0.00004 -0.00035 -1.16161 D21 2.99524 -0.00003 -0.00044 0.00006 -0.00038 2.99486 D22 -1.04202 0.00000 -0.00028 0.00016 -0.00013 -1.04214 D23 3.10433 0.00000 -0.00020 0.00003 -0.00017 3.10417 D24 0.97764 -0.00002 -0.00024 0.00005 -0.00019 0.97745 D25 -3.12821 -0.00002 0.00001 -0.00046 -0.00044 -3.12866 D26 -0.00095 0.00000 0.00044 0.00009 0.00054 -0.00041 D27 -0.00011 0.00000 0.00011 -0.00003 0.00008 -0.00003 D28 3.12715 0.00002 0.00054 0.00052 0.00106 3.12822 D29 -3.14110 -0.00001 -0.00011 -0.00023 -0.00034 -3.14144 D30 -1.00491 0.00000 -0.00014 0.00013 -0.00001 -1.00493 D31 1.02670 -0.00001 -0.00018 -0.00009 -0.00027 1.02643 D32 -0.01283 0.00001 0.00029 0.00028 0.00057 -0.01226 D33 2.12336 0.00002 0.00026 0.00064 0.00090 2.12425 D34 -2.12822 0.00001 0.00022 0.00043 0.00064 -2.12757 D35 3.08371 -0.00001 -0.00112 -0.00097 -0.00209 3.08162 D36 -1.15075 -0.00001 -0.00116 -0.00091 -0.00207 -1.15282 D37 0.96339 -0.00001 -0.00096 -0.00072 -0.00168 0.96171 D38 -1.04452 0.00001 -0.00105 -0.00064 -0.00170 -1.04622 D39 1.00419 0.00001 -0.00109 -0.00058 -0.00167 1.00252 D40 3.11834 0.00001 -0.00089 -0.00039 -0.00128 3.11706 D41 1.07597 -0.00002 -0.00114 -0.00105 -0.00219 1.07378 D42 3.12469 -0.00002 -0.00118 -0.00098 -0.00217 3.12252 D43 -1.04436 -0.00002 -0.00098 -0.00080 -0.00178 -1.04613 D44 1.16184 0.00001 -0.00051 0.00028 -0.00023 1.16161 D45 -0.97481 0.00000 -0.00045 0.00011 -0.00034 -0.97515 D46 -2.99496 0.00001 -0.00023 0.00026 0.00003 -2.99493 D47 -0.97864 0.00000 -0.00057 0.00030 -0.00027 -0.97891 D48 -3.11530 -0.00001 -0.00051 0.00013 -0.00038 -3.11568 D49 1.14774 0.00000 -0.00029 0.00028 -0.00001 1.14772 D50 -3.10480 0.00003 -0.00036 0.00056 0.00020 -3.10459 D51 1.04173 0.00002 -0.00030 0.00039 0.00009 1.04182 D52 -0.97842 0.00003 -0.00008 0.00054 0.00046 -0.97796 D53 -0.00390 0.00002 0.00143 0.00089 0.00233 -0.00157 D54 2.10327 0.00002 0.00176 0.00108 0.00284 2.10611 D55 -2.10578 0.00000 0.00167 0.00094 0.00261 -2.10317 D56 -2.11330 0.00005 0.00179 0.00132 0.00310 -2.11019 D57 -0.00614 0.00006 0.00212 0.00150 0.00362 -0.00251 D58 2.06800 0.00003 0.00203 0.00136 0.00339 2.07139 D59 2.09664 0.00002 0.00175 0.00109 0.00284 2.09948 D60 -2.07939 0.00002 0.00208 0.00128 0.00336 -2.07603 D61 -0.00525 0.00000 0.00199 0.00114 0.00312 -0.00212 D62 -0.00065 0.00000 0.00067 -0.00015 0.00053 -0.00013 D63 2.11968 0.00002 0.00021 0.00037 0.00058 2.12026 D64 -2.11876 0.00002 0.00056 0.00000 0.00056 -2.11820 D65 -2.12097 0.00000 0.00069 -0.00004 0.00065 -2.12032 D66 -0.00064 0.00002 0.00022 0.00048 0.00071 0.00006 D67 2.04410 0.00002 0.00057 0.00011 0.00068 2.04479 D68 2.11843 -0.00003 0.00045 -0.00044 0.00001 2.11844 D69 -2.04442 -0.00002 -0.00001 0.00008 0.00007 -2.04435 D70 0.00033 -0.00001 0.00034 -0.00030 0.00004 0.00037 D71 -1.07317 0.00003 0.00113 0.00000 0.00113 -1.07204 D72 2.08887 0.00003 0.00066 -0.00007 0.00059 2.08945 D73 1.06135 0.00000 0.00123 -0.00021 0.00102 1.06237 D74 -2.05980 0.00000 0.00076 -0.00028 0.00048 -2.05932 D75 3.13396 0.00001 0.00121 0.00026 0.00148 3.13544 D76 0.01281 0.00002 0.00074 0.00019 0.00094 0.01375 D77 1.07190 0.00003 -0.00108 0.00035 -0.00073 1.07117 D78 -2.08902 0.00004 -0.00121 0.00027 -0.00094 -2.08996 D79 -3.13564 0.00000 -0.00121 0.00041 -0.00080 -3.13644 D80 -0.01338 0.00001 -0.00133 0.00032 -0.00101 -0.01439 D81 -1.06246 0.00000 -0.00082 0.00003 -0.00079 -1.06325 D82 2.05981 0.00001 -0.00094 -0.00006 -0.00101 2.05880 D83 -0.02193 -0.00001 -0.00163 0.00001 -0.00162 -0.02355 D84 3.13619 -0.00001 -0.00201 -0.00005 -0.00206 3.13413 D85 0.02216 0.00000 0.00187 -0.00022 0.00165 0.02381 D86 -3.13506 0.00001 0.00177 -0.00029 0.00148 -3.13358 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005315 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-6.072332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085252 1.271079 -0.066954 2 1 0 1.129170 2.388348 -0.073550 3 6 0 2.290546 0.640383 -0.709153 4 1 0 3.087362 1.275595 -1.104814 5 6 0 2.270559 -0.703516 -0.719050 6 1 0 3.048172 -1.356293 -1.124199 7 6 0 1.047040 -1.307438 -0.085378 8 1 0 1.057953 -2.425298 -0.107905 9 6 0 0.972966 -0.789803 1.357967 10 1 0 0.036743 -1.171237 1.841465 11 1 0 1.841424 -1.194850 1.936177 12 6 0 0.994231 0.735414 1.368772 13 1 0 0.067561 1.135811 1.855534 14 1 0 1.872198 1.108059 1.954280 15 6 0 -0.162852 -0.769162 -0.863855 16 1 0 -0.146305 -1.168753 -1.911086 17 6 0 -0.139798 0.780050 -0.852856 18 1 0 -0.111215 1.193783 -1.894308 19 6 0 -1.486364 -1.122346 -0.226364 20 6 0 -1.452112 1.163413 -0.209651 21 8 0 -2.038595 -2.181703 0.020481 22 8 0 -1.972116 2.235127 0.053311 23 8 0 -2.201755 0.029074 0.117501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118151 0.000000 3 C 1.504304 2.192753 0.000000 4 H 2.255131 2.477143 1.093141 0.000000 5 C 2.393577 3.358431 1.344084 2.175514 0.000000 6 H 3.445853 4.336907 2.175540 2.632251 1.093135 7 C 2.578867 3.696718 2.393619 3.445899 1.504414 8 H 3.696705 4.814295 3.358450 4.336927 2.192817 9 C 2.508036 3.489167 2.838034 3.847315 2.450550 10 H 3.272054 4.187042 3.855807 4.896306 3.430004 11 H 3.265752 4.169606 3.250779 4.111336 2.734190 12 C 1.535100 2.197884 2.450966 3.285060 2.838755 13 H 2.179438 2.533225 3.429975 4.231122 3.855490 14 H 2.175142 2.510642 2.736350 3.295868 3.253796 15 C 2.520992 3.501967 2.833709 3.847464 2.438599 16 H 3.297020 4.201945 3.264331 4.132979 2.734708 17 C 1.536067 2.191854 2.438592 3.274692 2.833495 18 H 2.185574 2.506133 2.734831 3.295586 3.264019 19 C 3.516690 4.380565 4.195873 5.238393 3.812168 20 C 2.543653 2.860421 3.811896 4.628253 4.195616 21 O 4.657013 5.561380 5.219003 6.284475 4.615273 22 O 3.208013 3.107659 4.614634 5.278283 5.218472 23 O 3.518667 4.086286 4.608451 5.569796 4.608481 6 7 8 9 10 6 H 0.000000 7 C 2.255230 0.000000 8 H 2.477215 1.118140 0.000000 9 C 3.284591 1.535148 2.197919 0.000000 10 H 4.230615 2.179902 2.532899 1.120613 0.000000 11 H 3.293661 2.174950 2.511195 1.119200 1.807319 12 C 3.848222 2.508104 3.489231 1.525403 2.185300 13 H 4.896266 3.270472 4.185387 2.185250 2.307296 14 H 4.114970 3.267372 4.171356 2.183137 2.928620 15 C 3.274625 1.536101 2.191942 2.495397 2.742309 16 H 3.295306 2.185524 2.506114 3.476073 3.757014 17 C 3.847173 2.520955 3.501973 2.930942 3.331374 18 H 4.132515 3.296951 4.201897 3.960727 4.423936 19 C 4.628483 2.544066 2.860990 2.944316 2.568689 20 C 5.238117 3.516577 4.380597 3.486185 3.445919 21 O 5.278900 3.208845 3.108766 3.577115 2.940077 22 O 6.283957 4.656641 5.561193 4.418805 4.340084 23 O 5.569811 3.518820 4.086618 3.505449 3.069800 11 12 13 14 15 11 H 0.000000 12 C 2.183026 0.000000 13 H 2.930030 1.120702 0.000000 14 H 2.303186 1.119156 1.807549 0.000000 15 C 3.469656 2.930395 3.328226 3.950604 0.000000 16 H 4.330494 3.960321 4.420880 4.919277 1.120999 17 C 3.950212 2.494724 2.739514 3.469255 1.549422 18 H 4.918433 3.475601 3.754548 4.330462 2.217578 19 C 3.969385 3.485554 3.442130 4.583651 1.510900 20 C 4.584034 2.942652 2.564207 3.966951 2.413509 21 O 4.438279 4.418766 4.336958 5.464102 2.509130 22 O 5.463791 3.574744 2.935436 4.434266 3.624967 23 O 4.599225 3.504129 3.065195 4.597288 2.399452 16 17 18 19 20 16 H 0.000000 17 C 2.217594 0.000000 18 H 2.362856 1.120988 0.000000 19 C 2.153183 2.413471 3.168205 0.000000 20 C 3.168440 1.510910 2.153368 2.286077 0.000000 21 O 2.887521 3.624931 4.333026 1.219889 3.403928 22 O 4.333456 2.509139 2.888004 3.403939 1.219887 23 O 3.126472 2.399421 3.126384 1.398498 1.398470 21 22 23 21 O 0.000000 22 O 4.417453 0.000000 23 O 2.218912 2.218901 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.123003 -1.289320 -0.033472 2 1 0 -1.150510 -2.407036 -0.048132 3 6 0 -2.342951 -0.671777 -0.660607 4 1 0 -3.133704 -1.315754 -1.054256 5 6 0 -2.342853 0.672307 -0.660523 6 1 0 -3.133464 1.316497 -1.054096 7 6 0 -1.122946 1.289547 -0.032747 8 1 0 -1.150522 2.407259 -0.046736 9 6 0 -1.028810 0.762361 1.405966 10 1 0 -0.094175 1.154006 1.884343 11 1 0 -1.898124 1.150207 1.994590 12 6 0 -1.027507 -0.763042 1.405431 13 1 0 -0.090876 -1.153286 1.881249 14 1 0 -1.894807 -1.152977 1.995560 15 6 0 0.087987 0.775029 -0.825538 16 1 0 0.056525 1.182097 -1.869542 17 6 0 0.087857 -0.774393 -0.826043 18 1 0 0.056394 -1.180759 -1.870309 19 6 0 1.411600 1.143016 -0.196687 20 6 0 1.411175 -1.143061 -0.196946 21 8 0 1.950270 2.208567 0.053442 22 8 0 1.949160 -2.208886 0.053478 23 8 0 2.146816 -0.000214 0.132370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962007 0.9030912 0.6743328 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3657005936 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000076 0.000100 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159909172658 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9966 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 -0.000028523 0.000038657 0.000030059 2 1 0.000006484 0.000000223 0.000002194 3 6 0.000028166 -0.000034525 -0.000011251 4 1 -0.000010848 0.000001725 -0.000007247 5 6 0.000006620 0.000008116 0.000017135 6 1 -0.000011820 -0.000000548 -0.000005356 7 6 -0.000014683 0.000009991 0.000020873 8 1 -0.000004235 0.000001615 0.000000041 9 6 0.000016403 -0.000007907 -0.000009617 10 1 -0.000036515 0.000000465 -0.000033878 11 1 -0.000001002 -0.000001286 -0.000001178 12 6 -0.000006929 -0.000005148 0.000000521 13 1 0.000021601 -0.000003361 0.000018255 14 1 0.000000569 -0.000003978 -0.000000154 15 6 0.000047517 0.000073625 0.000008636 16 1 -0.000009725 0.000002177 0.000003146 17 6 0.000016230 -0.000070171 -0.000042848 18 1 -0.000020567 0.000001021 0.000006618 19 6 -0.000003698 0.000007028 0.000006035 20 6 -0.000018547 -0.000012866 -0.000025048 21 8 0.000007169 0.000013424 0.000001615 22 8 -0.000005819 -0.000000864 -0.000009088 23 8 0.000022152 -0.000017414 0.000030539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073625 RMS 0.000020630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063034 RMS 0.000011707 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.47D-07 DEPred=-6.07D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.32D-02 DXMaxT set to 9.76D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 Eigenvalues --- 0.00297 0.00961 0.01086 0.01227 0.01544 Eigenvalues --- 0.01600 0.02066 0.02429 0.03069 0.03225 Eigenvalues --- 0.03361 0.03611 0.03752 0.03862 0.03967 Eigenvalues --- 0.04060 0.04481 0.04756 0.04885 0.05229 Eigenvalues --- 0.05374 0.06600 0.07327 0.07673 0.07861 Eigenvalues --- 0.08068 0.08910 0.09256 0.10362 0.10580 Eigenvalues --- 0.10978 0.11839 0.12571 0.13913 0.16402 Eigenvalues --- 0.17175 0.18866 0.24876 0.25094 0.31054 Eigenvalues --- 0.31361 0.31522 0.31846 0.32113 0.33837 Eigenvalues --- 0.34042 0.35509 0.35632 0.36258 0.36437 Eigenvalues --- 0.37462 0.38214 0.38905 0.39971 0.41251 Eigenvalues --- 0.42970 0.46843 0.54610 0.58511 0.65216 Eigenvalues --- 0.72201 1.17646 1.18793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.95434567D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55211 -0.69357 0.10171 0.05157 -0.01182 Iteration 1 RMS(Cart)= 0.00061802 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11300 0.00000 0.00000 -0.00002 -0.00002 2.11298 R2 2.84272 0.00003 0.00003 0.00001 0.00004 2.84277 R3 2.90092 0.00002 0.00003 -0.00002 0.00001 2.90092 R4 2.90275 0.00003 -0.00015 0.00030 0.00015 2.90290 R5 2.06574 0.00000 -0.00001 -0.00001 -0.00001 2.06573 R6 2.53995 -0.00001 -0.00002 0.00001 -0.00001 2.53994 R7 2.06573 -0.00001 -0.00001 0.00000 -0.00001 2.06572 R8 2.84293 -0.00001 -0.00004 -0.00005 -0.00010 2.84283 R9 2.11298 0.00000 0.00001 0.00000 0.00001 2.11298 R10 2.90101 -0.00004 -0.00007 0.00001 -0.00007 2.90094 R11 2.90281 -0.00004 -0.00002 0.00000 -0.00002 2.90279 R12 2.11765 0.00002 0.00008 0.00002 0.00010 2.11775 R13 2.11498 0.00000 -0.00003 -0.00002 -0.00005 2.11493 R14 2.88259 -0.00001 0.00000 0.00001 0.00001 2.88260 R15 2.11782 -0.00001 -0.00004 -0.00001 -0.00004 2.11777 R16 2.11490 0.00000 0.00002 0.00000 0.00002 2.11492 R17 2.11838 0.00000 0.00000 -0.00002 -0.00003 2.11835 R18 2.92798 -0.00006 -0.00001 -0.00011 -0.00012 2.92786 R19 2.85519 0.00000 0.00001 0.00004 0.00005 2.85524 R20 2.11836 -0.00001 0.00001 -0.00004 -0.00003 2.11833 R21 2.85521 0.00000 0.00001 0.00002 0.00003 2.85524 R22 2.30526 -0.00001 -0.00001 0.00000 -0.00001 2.30524 R23 2.64278 -0.00003 -0.00002 -0.00003 -0.00004 2.64274 R24 2.30525 0.00000 -0.00001 0.00000 0.00000 2.30525 R25 2.64272 -0.00001 0.00002 -0.00002 0.00000 2.64272 A1 1.96594 0.00000 0.00003 0.00003 0.00006 1.96600 A2 1.93533 0.00000 -0.00003 0.00008 0.00005 1.93538 A3 1.92594 0.00001 0.00001 -0.00007 -0.00006 1.92587 A4 1.87599 0.00000 -0.00007 -0.00012 -0.00020 1.87580 A5 1.86143 -0.00001 -0.00008 0.00004 -0.00004 1.86139 A6 1.89619 -0.00001 0.00014 0.00005 0.00019 1.89638 A7 2.08855 0.00000 0.00000 -0.00005 -0.00005 2.08850 A8 1.99372 -0.00001 -0.00003 0.00003 0.00000 1.99372 A9 2.20084 0.00001 0.00003 0.00002 0.00006 2.20090 A10 2.20090 0.00001 -0.00001 0.00003 0.00003 2.20093 A11 1.99366 0.00000 0.00002 -0.00001 0.00001 1.99367 A12 2.08855 -0.00001 -0.00001 -0.00003 -0.00003 2.08852 A13 1.96591 0.00000 0.00000 0.00002 0.00002 1.96593 A14 1.87539 0.00001 0.00028 0.00000 0.00028 1.87567 A15 1.86131 0.00000 -0.00005 0.00003 -0.00002 1.86129 A16 1.93533 0.00000 -0.00003 0.00000 -0.00003 1.93530 A17 1.92603 0.00000 0.00001 -0.00001 0.00001 1.92603 A18 1.89686 -0.00001 -0.00021 -0.00005 -0.00026 1.89660 A19 1.90837 -0.00002 -0.00028 -0.00009 -0.00037 1.90800 A20 1.90314 -0.00001 0.00014 0.00005 0.00019 1.90333 A21 1.92105 0.00001 -0.00002 0.00002 0.00000 1.92105 A22 1.87779 0.00001 0.00009 0.00009 0.00018 1.87797 A23 1.92722 0.00000 -0.00003 -0.00008 -0.00011 1.92711 A24 1.92558 0.00000 0.00009 0.00001 0.00011 1.92569 A25 1.92102 -0.00002 0.00001 -0.00001 0.00000 1.92102 A26 1.90771 0.00001 0.00014 0.00002 0.00016 1.90787 A27 1.90350 0.00001 -0.00004 -0.00004 -0.00008 1.90342 A28 1.92706 0.00000 0.00004 0.00002 0.00006 1.92713 A29 1.92578 0.00000 -0.00003 -0.00004 -0.00007 1.92571 A30 1.87808 -0.00001 -0.00012 0.00005 -0.00007 1.87801 A31 1.91442 0.00000 -0.00014 0.00034 0.00020 1.91463 A32 1.91246 0.00003 -0.00002 0.00010 0.00008 1.91254 A33 1.97601 -0.00003 -0.00016 -0.00026 -0.00043 1.97558 A34 1.94209 -0.00001 0.00019 -0.00015 0.00004 1.94213 A35 1.90051 0.00001 0.00014 -0.00005 0.00009 1.90059 A36 1.81704 0.00000 0.00001 0.00000 0.00001 1.81705 A37 1.91253 -0.00001 0.00003 -0.00008 -0.00005 1.91248 A38 1.91454 0.00002 0.00006 -0.00002 0.00004 1.91458 A39 1.97554 -0.00001 -0.00009 0.00008 -0.00001 1.97553 A40 1.94208 0.00000 0.00004 0.00009 0.00014 1.94222 A41 1.81707 0.00000 -0.00003 0.00002 -0.00002 1.81706 A42 1.90075 -0.00001 -0.00002 -0.00007 -0.00009 1.90066 A43 2.32529 0.00000 -0.00002 -0.00001 -0.00003 2.32526 A44 1.93840 0.00001 0.00002 0.00001 0.00002 1.93843 A45 2.01934 -0.00001 0.00001 0.00000 0.00001 2.01935 A46 2.32529 0.00000 -0.00002 0.00000 -0.00002 2.32527 A47 1.93839 0.00000 0.00004 0.00000 0.00004 1.93843 A48 2.01937 0.00000 -0.00002 0.00000 -0.00002 2.01935 A49 1.91356 -0.00001 -0.00004 -0.00001 -0.00005 1.91351 D1 0.01248 -0.00001 -0.00059 0.00021 -0.00038 0.01210 D2 -3.14117 0.00000 -0.00017 -0.00001 -0.00018 -3.14135 D3 -2.12448 -0.00001 -0.00052 0.00018 -0.00034 -2.12482 D4 1.00506 -0.00001 -0.00010 -0.00004 -0.00014 1.00492 D5 2.12778 0.00000 -0.00061 0.00016 -0.00045 2.12733 D6 -1.02587 0.00001 -0.00019 -0.00005 -0.00025 -1.02612 D7 -3.11531 0.00000 -0.00054 -0.00031 -0.00085 -3.11617 D8 1.04860 0.00000 -0.00069 -0.00034 -0.00103 1.04757 D9 -1.00033 0.00000 -0.00060 -0.00039 -0.00099 -1.00132 D10 -0.95952 0.00000 -0.00057 -0.00031 -0.00088 -0.96041 D11 -3.07879 0.00001 -0.00072 -0.00034 -0.00106 -3.07986 D12 1.15546 0.00000 -0.00063 -0.00039 -0.00102 1.15444 D13 1.04843 -0.00001 -0.00062 -0.00030 -0.00093 1.04750 D14 -1.07084 -0.00001 -0.00077 -0.00033 -0.00111 -1.07195 D15 -3.11977 -0.00001 -0.00068 -0.00038 -0.00107 -3.12083 D16 3.11586 0.00000 -0.00002 -0.00020 -0.00022 3.11563 D17 0.97898 0.00000 -0.00014 -0.00025 -0.00038 0.97860 D18 -1.14774 -0.00001 -0.00010 -0.00019 -0.00029 -1.14803 D19 0.97527 0.00000 -0.00001 -0.00022 -0.00023 0.97504 D20 -1.16161 -0.00001 -0.00013 -0.00026 -0.00039 -1.16200 D21 2.99486 -0.00001 -0.00009 -0.00020 -0.00029 2.99456 D22 -1.04214 0.00000 0.00004 -0.00012 -0.00008 -1.04222 D23 3.10417 0.00000 -0.00008 -0.00016 -0.00024 3.10393 D24 0.97745 0.00000 -0.00004 -0.00010 -0.00014 0.97731 D25 -3.12866 -0.00001 -0.00044 0.00025 -0.00019 -3.12884 D26 -0.00041 0.00000 0.00022 0.00020 0.00043 0.00002 D27 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 D28 3.12822 0.00001 0.00067 -0.00003 0.00064 3.12886 D29 -3.14144 -0.00001 -0.00012 -0.00011 -0.00024 3.14150 D30 -1.00493 0.00000 0.00003 -0.00010 -0.00007 -1.00500 D31 1.02643 -0.00001 -0.00010 -0.00014 -0.00025 1.02618 D32 -0.01226 0.00000 0.00049 -0.00016 0.00033 -0.01193 D33 2.12425 0.00001 0.00064 -0.00015 0.00050 2.12475 D34 -2.12757 0.00000 0.00051 -0.00019 0.00032 -2.12725 D35 3.08162 -0.00001 -0.00092 -0.00041 -0.00132 3.08030 D36 -1.15282 0.00000 -0.00088 -0.00032 -0.00121 -1.15403 D37 0.96171 0.00000 -0.00069 -0.00026 -0.00095 0.96076 D38 -1.04622 0.00000 -0.00075 -0.00038 -0.00113 -1.04735 D39 1.00252 0.00000 -0.00072 -0.00029 -0.00101 1.00151 D40 3.11706 0.00000 -0.00052 -0.00023 -0.00076 3.11630 D41 1.07378 -0.00001 -0.00090 -0.00042 -0.00132 1.07246 D42 3.12252 -0.00001 -0.00086 -0.00033 -0.00120 3.12132 D43 -1.04613 0.00000 -0.00067 -0.00027 -0.00094 -1.04708 D44 1.16161 0.00000 0.00003 -0.00004 -0.00001 1.16160 D45 -0.97515 -0.00001 -0.00011 -0.00013 -0.00024 -0.97539 D46 -2.99493 -0.00001 -0.00001 -0.00004 -0.00005 -2.99498 D47 -0.97891 0.00000 0.00005 -0.00008 -0.00003 -0.97895 D48 -3.11568 0.00000 -0.00008 -0.00018 -0.00026 -3.11594 D49 1.14772 -0.00001 0.00002 -0.00009 -0.00007 1.14766 D50 -3.10459 0.00001 0.00022 -0.00005 0.00018 -3.10442 D51 1.04182 0.00001 0.00009 -0.00014 -0.00005 1.04177 D52 -0.97796 0.00000 0.00019 -0.00005 0.00014 -0.97782 D53 -0.00157 0.00001 0.00089 0.00044 0.00133 -0.00024 D54 2.10611 0.00001 0.00110 0.00047 0.00158 2.10768 D55 -2.10317 0.00000 0.00096 0.00052 0.00148 -2.10169 D56 -2.11019 0.00002 0.00128 0.00059 0.00186 -2.10833 D57 -0.00251 0.00002 0.00149 0.00062 0.00211 -0.00041 D58 2.07139 0.00001 0.00134 0.00067 0.00201 2.07340 D59 2.09948 0.00001 0.00112 0.00052 0.00164 2.10112 D60 -2.07603 0.00001 0.00133 0.00056 0.00189 -2.07414 D61 -0.00212 0.00000 0.00119 0.00060 0.00179 -0.00033 D62 -0.00013 0.00000 0.00012 0.00024 0.00036 0.00024 D63 2.12026 0.00002 0.00025 0.00022 0.00047 2.12073 D64 -2.11820 0.00001 0.00023 0.00019 0.00042 -2.11779 D65 -2.12032 -0.00001 0.00018 -0.00015 0.00003 -2.12029 D66 0.00006 0.00000 0.00031 -0.00018 0.00013 0.00020 D67 2.04479 0.00000 0.00029 -0.00021 0.00008 2.04487 D68 2.11844 -0.00002 -0.00008 -0.00002 -0.00009 2.11835 D69 -2.04435 0.00000 0.00005 -0.00004 0.00001 -2.04435 D70 0.00037 -0.00001 0.00003 -0.00007 -0.00004 0.00033 D71 -1.07204 0.00002 0.00005 -0.00007 -0.00002 -1.07206 D72 2.08945 0.00002 -0.00009 -0.00022 -0.00032 2.08914 D73 1.06237 0.00000 -0.00013 0.00015 0.00002 1.06239 D74 -2.05932 0.00000 -0.00028 0.00000 -0.00028 -2.05960 D75 3.13544 0.00000 0.00016 -0.00006 0.00010 3.13554 D76 0.01375 0.00000 0.00001 -0.00021 -0.00019 0.01355 D77 1.07117 0.00001 0.00006 0.00034 0.00040 1.07157 D78 -2.08996 0.00003 -0.00003 0.00038 0.00035 -2.08961 D79 -3.13644 0.00000 0.00003 0.00029 0.00031 -3.13613 D80 -0.01439 0.00002 -0.00006 0.00033 0.00027 -0.01412 D81 -1.06325 0.00000 0.00005 0.00037 0.00042 -1.06283 D82 2.05880 0.00001 -0.00004 0.00041 0.00037 2.05917 D83 -0.02355 0.00001 -0.00005 0.00043 0.00037 -0.02318 D84 3.13413 0.00001 -0.00017 0.00031 0.00013 3.13427 D85 0.02381 -0.00002 0.00007 -0.00048 -0.00040 0.02341 D86 -3.13358 -0.00001 0.00000 -0.00044 -0.00044 -3.13402 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003144 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-1.530302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085273 1.271181 -0.066993 2 1 0 1.129104 2.388442 -0.073670 3 6 0 2.290554 0.640449 -0.709238 4 1 0 3.087122 1.275695 -1.105325 5 6 0 2.270703 -0.703449 -0.718809 6 1 0 3.048227 -1.356262 -1.124060 7 6 0 1.047120 -1.307333 -0.085347 8 1 0 1.058025 -2.425197 -0.107807 9 6 0 0.972294 -0.789680 1.357915 10 1 0 0.035080 -1.170336 1.840221 11 1 0 1.839768 -1.195469 1.937031 12 6 0 0.994659 0.735525 1.368764 13 1 0 0.068703 1.136620 1.856256 14 1 0 1.873330 1.107451 1.953695 15 6 0 -0.162614 -0.769084 -0.864064 16 1 0 -0.146061 -1.168585 -1.911313 17 6 0 -0.139846 0.780066 -0.852890 18 1 0 -0.111544 1.194061 -1.894229 19 6 0 -1.485961 -1.122610 -0.226353 20 6 0 -1.452156 1.163094 -0.209440 21 8 0 -2.037867 -2.182119 0.020537 22 8 0 -1.972435 2.234685 0.053466 23 8 0 -2.201415 0.028593 0.118018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118140 0.000000 3 C 1.504328 2.192805 0.000000 4 H 2.255117 2.477167 1.093135 0.000000 5 C 2.393589 3.358458 1.344078 2.175533 0.000000 6 H 3.445871 4.336953 2.175545 2.632311 1.093132 7 C 2.578861 3.696702 2.393579 3.445867 1.504363 8 H 3.696703 4.814284 3.358427 4.336921 2.192790 9 C 2.508042 3.489195 2.838345 3.847834 2.450732 10 H 3.271296 4.186259 3.855626 4.896353 3.429961 11 H 3.266456 4.170417 3.252159 4.113207 2.735192 12 C 1.535102 2.197914 2.450812 3.285012 2.838467 13 H 2.179544 2.533006 3.429951 4.230976 3.855595 14 H 2.175091 2.510979 2.735576 3.295330 3.252620 15 C 2.520957 3.501889 2.833512 3.847092 2.438532 16 H 3.296992 4.201835 3.264151 4.132505 2.734806 17 C 1.536146 2.191869 2.438641 3.274552 2.833644 18 H 2.185660 2.506030 2.735099 3.295527 3.264545 19 C 3.516657 4.380566 4.195667 5.238087 3.811920 20 C 2.543722 2.860562 3.811934 4.628211 4.195607 21 O 4.656925 5.561349 5.218687 6.284072 4.614854 22 O 3.208182 3.107949 4.614801 5.278407 5.218550 23 O 3.518604 4.086317 4.608308 5.569601 4.608254 6 7 8 9 10 6 H 0.000000 7 C 2.255161 0.000000 8 H 2.477155 1.118143 0.000000 9 C 3.284922 1.535112 2.197864 0.000000 10 H 4.230909 2.179635 2.532964 1.120664 0.000000 11 H 3.294921 2.175044 2.510919 1.119174 1.807458 12 C 3.847972 2.508079 3.489189 1.525407 2.185261 13 H 4.896356 3.271089 4.186029 2.185281 2.307256 14 H 4.113737 3.266725 4.170625 2.183100 2.929224 15 C 3.274427 1.536088 2.191938 2.495121 2.741029 16 H 3.295218 2.185654 2.506298 3.475937 3.755906 17 C 3.847238 2.520961 3.501965 2.930635 3.329793 18 H 4.132972 3.297200 4.202169 3.960603 4.422442 19 C 4.628102 2.543719 2.860533 2.943428 2.566432 20 C 5.238047 3.516360 4.380316 3.485382 3.443527 21 O 5.278305 3.208366 3.108072 3.576107 2.938038 22 O 6.283989 4.656487 5.560953 4.418122 4.337831 23 O 5.569499 3.518385 4.086077 3.504190 3.066810 11 12 13 14 15 11 H 0.000000 12 C 2.183088 0.000000 13 H 2.929477 1.120678 0.000000 14 H 2.303225 1.119167 1.807491 0.000000 15 C 3.469505 2.930640 3.329468 3.950470 0.000000 16 H 4.330588 3.960528 4.422067 4.919000 1.120985 17 C 3.950351 2.494962 2.740456 3.469434 1.549358 18 H 4.918945 3.475783 3.755253 4.330559 2.217609 19 C 3.968124 3.485762 3.443597 4.583734 1.510928 20 C 4.583331 2.942864 2.565310 3.967506 2.413455 21 O 4.436494 4.418889 4.338379 5.464049 2.509136 22 O 5.463210 3.575072 2.936332 4.435249 3.624906 23 O 4.597640 3.504141 3.066371 4.597520 2.399476 16 17 18 19 20 16 H 0.000000 17 C 2.217553 0.000000 18 H 2.362960 1.120972 0.000000 19 C 2.153262 2.413453 3.168249 0.000000 20 C 3.168436 1.510926 2.153303 2.286017 0.000000 21 O 2.887599 3.624901 4.333087 1.219883 3.403880 22 O 4.333388 2.509140 2.887790 3.403878 1.219884 23 O 3.126644 2.399467 3.126502 1.398476 1.398467 21 22 23 21 O 0.000000 22 O 4.417412 0.000000 23 O 2.218896 2.218883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.123167 -1.289316 -0.033489 2 1 0 -1.150785 -2.407018 -0.048253 3 6 0 -2.343058 -0.671507 -0.660531 4 1 0 -3.133719 -1.315364 -1.054544 5 6 0 -2.342856 0.672571 -0.660089 6 1 0 -3.133306 1.316946 -1.053669 7 6 0 -1.122714 1.289545 -0.032631 8 1 0 -1.150087 2.407266 -0.046525 9 6 0 -1.027775 0.762302 1.405969 10 1 0 -0.092030 1.153017 1.883056 11 1 0 -1.895979 1.151037 1.995593 12 6 0 -1.027840 -0.763105 1.405453 13 1 0 -0.091926 -1.154239 1.881898 14 1 0 -1.895868 -1.152188 1.995094 15 6 0 0.087888 0.774860 -0.825794 16 1 0 0.056387 1.181868 -1.869805 17 6 0 0.087771 -0.774498 -0.826165 18 1 0 0.056416 -1.181092 -1.870328 19 6 0 1.411461 1.142937 -0.196845 20 6 0 1.411081 -1.143080 -0.196962 21 8 0 1.950018 2.208534 0.053304 22 8 0 1.949177 -2.208878 0.053326 23 8 0 2.146573 -0.000216 0.132618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962122 0.9031814 0.6743899 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3736159859 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000037 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159909378352 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 0.9966 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 -0.000048688 0.000012769 0.000003284 2 1 0.000010610 0.000001701 0.000004794 3 6 0.000016841 -0.000011989 -0.000019617 4 1 0.000000841 -0.000000360 0.000003152 5 6 0.000008155 0.000012354 -0.000015979 6 1 0.000000231 0.000000365 0.000003370 7 6 0.000005669 -0.000010991 0.000014160 8 1 -0.000002212 -0.000000527 -0.000003647 9 6 -0.000012607 0.000002538 0.000001600 10 1 -0.000003094 0.000002082 -0.000004456 11 1 0.000000428 0.000000088 -0.000000563 12 6 -0.000003841 -0.000000824 0.000000663 13 1 0.000005967 -0.000005015 0.000006917 14 1 0.000000672 -0.000000198 -0.000001183 15 6 -0.000003234 0.000038604 -0.000003547 16 1 -0.000002550 -0.000002640 0.000004611 17 6 0.000043452 -0.000036876 0.000015834 18 1 -0.000008924 -0.000002598 -0.000000390 19 6 -0.000005312 0.000002395 -0.000001898 20 6 -0.000009523 0.000002568 -0.000016300 21 8 -0.000004119 -0.000003979 -0.000001875 22 8 -0.000005221 0.000007349 -0.000004448 23 8 0.000016459 -0.000006817 0.000015517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048688 RMS 0.000012581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022984 RMS 0.000004544 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.06D-07 DEPred=-1.53D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.31D-03 DXMaxT set to 9.76D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 ITU= 0 Eigenvalues --- 0.00286 0.00834 0.00979 0.01209 0.01584 Eigenvalues --- 0.01594 0.02080 0.02385 0.03078 0.03244 Eigenvalues --- 0.03326 0.03583 0.03738 0.03911 0.03966 Eigenvalues --- 0.04066 0.04544 0.04719 0.04922 0.05212 Eigenvalues --- 0.05417 0.06650 0.07358 0.07674 0.07848 Eigenvalues --- 0.08015 0.08952 0.09277 0.10348 0.10572 Eigenvalues --- 0.10886 0.11895 0.12518 0.13893 0.16460 Eigenvalues --- 0.17181 0.18858 0.24642 0.25340 0.31064 Eigenvalues --- 0.31343 0.31527 0.31766 0.32178 0.33904 Eigenvalues --- 0.34102 0.35515 0.35637 0.36215 0.36438 Eigenvalues --- 0.37443 0.38248 0.38905 0.39908 0.41200 Eigenvalues --- 0.42790 0.46741 0.54486 0.58467 0.65926 Eigenvalues --- 0.71807 1.17632 1.19031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11789 -0.03300 -0.15665 0.06349 0.00826 Iteration 1 RMS(Cart)= 0.00015131 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 R2 2.84277 0.00002 0.00001 0.00005 0.00006 2.84282 R3 2.90092 0.00001 0.00000 0.00001 0.00001 2.90094 R4 2.90290 -0.00001 -0.00002 -0.00007 -0.00009 2.90280 R5 2.06573 0.00000 0.00000 0.00000 -0.00001 2.06572 R6 2.53994 -0.00001 0.00002 -0.00003 -0.00002 2.53992 R7 2.06572 0.00000 -0.00001 0.00000 0.00000 2.06571 R8 2.84283 0.00001 -0.00002 0.00003 0.00001 2.84284 R9 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 R10 2.90094 0.00000 -0.00003 0.00000 -0.00003 2.90092 R11 2.90279 0.00000 -0.00001 0.00003 0.00003 2.90281 R12 2.11775 0.00000 0.00002 0.00000 0.00001 2.11776 R13 2.11493 0.00000 -0.00001 0.00000 -0.00001 2.11493 R14 2.88260 0.00000 0.00000 -0.00001 -0.00001 2.88260 R15 2.11777 0.00000 -0.00001 -0.00001 -0.00001 2.11776 R16 2.11492 0.00000 0.00000 0.00000 0.00001 2.11493 R17 2.11835 0.00000 0.00000 -0.00001 -0.00001 2.11834 R18 2.92786 -0.00002 -0.00006 0.00001 -0.00006 2.92781 R19 2.85524 0.00000 0.00002 0.00000 0.00002 2.85526 R20 2.11833 0.00000 0.00000 0.00001 0.00001 2.11834 R21 2.85524 0.00000 0.00002 0.00001 0.00003 2.85527 R22 2.30524 0.00000 0.00000 0.00000 0.00000 2.30525 R23 2.64274 -0.00001 -0.00001 0.00000 -0.00001 2.64272 R24 2.30525 0.00001 0.00000 0.00000 0.00000 2.30525 R25 2.64272 0.00000 0.00000 0.00001 0.00000 2.64272 A1 1.96600 0.00000 0.00001 -0.00007 -0.00006 1.96593 A2 1.93538 0.00000 0.00000 -0.00006 -0.00005 1.93533 A3 1.92587 0.00001 0.00000 0.00014 0.00014 1.92601 A4 1.87580 0.00000 0.00000 -0.00003 -0.00003 1.87577 A5 1.86139 0.00000 -0.00005 -0.00001 -0.00006 1.86133 A6 1.89638 0.00000 0.00003 0.00003 0.00006 1.89644 A7 2.08850 0.00000 -0.00002 0.00001 -0.00001 2.08849 A8 1.99372 0.00000 0.00000 -0.00002 -0.00002 1.99370 A9 2.20090 0.00000 0.00002 0.00001 0.00003 2.20093 A10 2.20093 0.00000 0.00002 -0.00001 0.00000 2.20093 A11 1.99367 0.00000 0.00000 0.00002 0.00002 1.99369 A12 2.08852 0.00000 -0.00002 -0.00001 -0.00002 2.08850 A13 1.96593 0.00000 0.00002 -0.00003 -0.00002 1.96591 A14 1.87567 0.00001 0.00010 0.00001 0.00011 1.87578 A15 1.86129 0.00000 -0.00006 0.00005 -0.00001 1.86128 A16 1.93530 0.00000 0.00002 0.00000 0.00003 1.93533 A17 1.92603 0.00000 -0.00002 0.00003 0.00000 1.92604 A18 1.89660 -0.00001 -0.00007 -0.00005 -0.00012 1.89648 A19 1.90800 0.00000 -0.00007 0.00001 -0.00006 1.90794 A20 1.90333 0.00000 0.00003 0.00001 0.00004 1.90337 A21 1.92105 0.00000 0.00000 -0.00001 -0.00001 1.92104 A22 1.87797 0.00000 0.00003 -0.00001 0.00003 1.87800 A23 1.92711 0.00000 -0.00002 0.00001 -0.00001 1.92710 A24 1.92569 0.00000 0.00003 -0.00001 0.00002 1.92570 A25 1.92102 0.00000 0.00001 0.00001 0.00002 1.92103 A26 1.90787 0.00001 0.00003 0.00005 0.00008 1.90795 A27 1.90342 0.00000 0.00000 -0.00004 -0.00004 1.90337 A28 1.92713 0.00000 0.00001 -0.00003 -0.00002 1.92711 A29 1.92571 0.00000 -0.00001 0.00000 -0.00001 1.92570 A30 1.87801 0.00000 -0.00003 0.00001 -0.00002 1.87799 A31 1.91463 0.00000 0.00003 -0.00006 -0.00004 1.91459 A32 1.91254 0.00000 0.00004 -0.00005 -0.00001 1.91252 A33 1.97558 0.00000 -0.00004 0.00000 -0.00004 1.97554 A34 1.94213 0.00000 0.00002 0.00007 0.00009 1.94221 A35 1.90059 0.00000 -0.00004 0.00004 0.00000 1.90059 A36 1.81705 0.00000 0.00000 0.00001 0.00001 1.81706 A37 1.91248 0.00001 -0.00001 0.00005 0.00004 1.91252 A38 1.91458 0.00001 0.00001 0.00006 0.00007 1.91465 A39 1.97553 0.00000 -0.00003 -0.00002 -0.00005 1.97547 A40 1.94222 -0.00001 0.00004 -0.00005 0.00000 1.94221 A41 1.81706 0.00000 0.00000 0.00000 0.00000 1.81706 A42 1.90066 0.00000 -0.00002 -0.00005 -0.00007 1.90059 A43 2.32526 0.00000 -0.00001 0.00001 0.00000 2.32526 A44 1.93843 0.00000 0.00001 -0.00001 0.00000 1.93843 A45 2.01935 0.00000 0.00000 0.00000 0.00000 2.01936 A46 2.32527 0.00000 -0.00001 0.00000 -0.00001 2.32526 A47 1.93843 0.00000 0.00001 -0.00001 0.00000 1.93842 A48 2.01935 0.00000 0.00000 0.00001 0.00001 2.01935 A49 1.91351 0.00000 -0.00002 0.00002 0.00000 1.91351 D1 0.01210 0.00000 -0.00017 0.00002 -0.00015 0.01194 D2 -3.14135 0.00000 -0.00003 -0.00010 -0.00013 -3.14148 D3 -2.12482 0.00000 -0.00018 0.00015 -0.00003 -2.12485 D4 1.00492 0.00000 -0.00004 0.00003 -0.00001 1.00491 D5 2.12733 0.00000 -0.00019 0.00014 -0.00006 2.12727 D6 -1.02612 0.00000 -0.00006 0.00002 -0.00004 -1.02616 D7 -3.11617 0.00000 -0.00013 0.00008 -0.00005 -3.11621 D8 1.04757 0.00000 -0.00016 0.00007 -0.00008 1.04749 D9 -1.00132 0.00000 -0.00014 0.00006 -0.00008 -1.00140 D10 -0.96041 0.00000 -0.00012 -0.00006 -0.00018 -0.96059 D11 -3.07986 0.00000 -0.00015 -0.00007 -0.00022 -3.08007 D12 1.15444 0.00000 -0.00013 -0.00008 -0.00021 1.15423 D13 1.04750 0.00000 -0.00015 -0.00007 -0.00023 1.04727 D14 -1.07195 0.00000 -0.00019 -0.00008 -0.00027 -1.07221 D15 -3.12083 0.00000 -0.00017 -0.00009 -0.00026 -3.12110 D16 3.11563 0.00000 -0.00001 0.00007 0.00007 3.11570 D17 0.97860 0.00000 -0.00007 0.00006 0.00000 0.97859 D18 -1.14803 0.00000 -0.00003 0.00009 0.00007 -1.14796 D19 0.97504 0.00000 0.00001 0.00009 0.00010 0.97514 D20 -1.16200 0.00000 -0.00005 0.00007 0.00003 -1.16197 D21 2.99456 0.00001 -0.00001 0.00011 0.00010 2.99466 D22 -1.04222 0.00000 0.00002 0.00011 0.00013 -1.04209 D23 3.10393 0.00000 -0.00004 0.00010 0.00006 3.10399 D24 0.97731 0.00001 0.00000 0.00013 0.00013 0.97744 D25 -3.12884 0.00000 -0.00015 0.00013 -0.00002 -3.12887 D26 0.00002 0.00000 0.00004 -0.00003 0.00001 0.00003 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.12886 0.00000 0.00019 -0.00015 0.00004 3.12889 D29 3.14150 0.00000 -0.00007 0.00003 -0.00004 3.14146 D30 -1.00500 0.00000 0.00004 0.00002 0.00006 -1.00494 D31 1.02618 0.00000 -0.00002 -0.00001 -0.00003 1.02615 D32 -0.01193 0.00000 0.00011 -0.00011 0.00000 -0.01193 D33 2.12475 0.00000 0.00022 -0.00012 0.00009 2.12485 D34 -2.12725 0.00000 0.00016 -0.00015 0.00000 -2.12725 D35 3.08030 0.00000 -0.00026 -0.00004 -0.00030 3.08000 D36 -1.15403 0.00000 -0.00023 -0.00004 -0.00027 -1.15430 D37 0.96076 0.00000 -0.00018 -0.00005 -0.00023 0.96053 D38 -1.04735 0.00000 -0.00015 -0.00008 -0.00023 -1.04758 D39 1.00151 0.00000 -0.00013 -0.00007 -0.00021 1.00130 D40 3.11630 0.00000 -0.00008 -0.00008 -0.00017 3.11613 D41 1.07246 0.00000 -0.00021 -0.00008 -0.00028 1.07218 D42 3.12132 0.00000 -0.00019 -0.00008 -0.00026 3.12106 D43 -1.04708 0.00000 -0.00014 -0.00008 -0.00022 -1.04730 D44 1.16160 0.00000 0.00003 0.00012 0.00015 1.16175 D45 -0.97539 0.00000 -0.00004 0.00011 0.00008 -0.97532 D46 -2.99498 0.00000 -0.00004 0.00013 0.00009 -2.99489 D47 -0.97895 0.00000 0.00005 0.00012 0.00017 -0.97877 D48 -3.11594 0.00000 -0.00001 0.00011 0.00010 -3.11584 D49 1.14766 0.00000 -0.00001 0.00013 0.00011 1.14777 D50 -3.10442 0.00000 0.00008 0.00013 0.00021 -3.10420 D51 1.04177 0.00000 0.00002 0.00012 0.00014 1.04191 D52 -0.97782 0.00000 0.00001 0.00014 0.00016 -0.97766 D53 -0.00024 0.00000 0.00022 0.00007 0.00028 0.00004 D54 2.10768 0.00001 0.00026 0.00012 0.00038 2.10806 D55 -2.10169 0.00000 0.00022 0.00011 0.00033 -2.10136 D56 -2.10833 0.00000 0.00032 0.00006 0.00037 -2.10796 D57 -0.00041 0.00000 0.00036 0.00011 0.00047 0.00006 D58 2.07340 0.00000 0.00032 0.00010 0.00042 2.07382 D59 2.10112 0.00000 0.00027 0.00007 0.00034 2.10146 D60 -2.07414 0.00000 0.00031 0.00012 0.00043 -2.07371 D61 -0.00033 0.00000 0.00027 0.00011 0.00038 0.00005 D62 0.00024 0.00000 0.00002 -0.00013 -0.00011 0.00013 D63 2.12073 0.00000 0.00006 -0.00005 0.00001 2.12074 D64 -2.11779 0.00000 0.00006 -0.00013 -0.00007 -2.11786 D65 -2.12029 0.00000 -0.00004 -0.00007 -0.00011 -2.12040 D66 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D67 2.04487 0.00000 -0.00001 -0.00006 -0.00007 2.04480 D68 2.11835 -0.00001 0.00000 -0.00015 -0.00016 2.11819 D69 -2.04435 0.00000 0.00004 -0.00007 -0.00004 -2.04438 D70 0.00033 -0.00001 0.00003 -0.00015 -0.00012 0.00021 D71 -1.07206 0.00000 -0.00014 -0.00007 -0.00021 -1.07227 D72 2.08914 0.00000 -0.00015 -0.00005 -0.00020 2.08894 D73 1.06239 0.00000 -0.00016 -0.00012 -0.00028 1.06210 D74 -2.05960 0.00000 -0.00018 -0.00009 -0.00027 -2.05988 D75 3.13554 0.00000 -0.00016 -0.00002 -0.00018 3.13536 D76 0.01355 0.00000 -0.00018 0.00001 -0.00017 0.01338 D77 1.07157 0.00000 0.00016 0.00021 0.00037 1.07193 D78 -2.08961 0.00000 0.00014 0.00021 0.00035 -2.08926 D79 -3.13613 0.00001 0.00014 0.00026 0.00039 -3.13573 D80 -0.01412 0.00001 0.00012 0.00025 0.00037 -0.01375 D81 -1.06283 0.00000 0.00017 0.00018 0.00036 -1.06248 D82 2.05917 0.00000 0.00016 0.00018 0.00034 2.05951 D83 -0.02318 0.00001 0.00026 0.00016 0.00042 -0.02276 D84 3.13427 0.00001 0.00025 0.00017 0.00042 3.13469 D85 0.02341 -0.00001 -0.00024 -0.00026 -0.00050 0.02291 D86 -3.13402 -0.00001 -0.00025 -0.00026 -0.00052 -3.13454 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.444011D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1181 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5043 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5351 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5361 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0931 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3441 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5044 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1181 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5351 -DE/DX = 0.0 ! ! R11 R(7,15) 1.5361 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1207 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1192 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5254 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1207 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1192 -DE/DX = 0.0 ! ! R17 R(15,16) 1.121 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5494 -DE/DX = 0.0 ! ! R19 R(15,19) 1.5109 -DE/DX = 0.0 ! ! R20 R(17,18) 1.121 -DE/DX = 0.0 ! ! R21 R(17,20) 1.5109 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2199 -DE/DX = 0.0 ! ! R23 R(19,23) 1.3985 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2199 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3985 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.6433 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.8892 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3444 -DE/DX = 0.0 ! ! A4 A(3,1,12) 107.4753 -DE/DX = 0.0 ! ! A5 A(3,1,17) 106.6498 -DE/DX = 0.0 ! ! A6 A(12,1,17) 108.6545 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.6621 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.2318 -DE/DX = 0.0 ! ! A9 A(4,3,5) 126.1022 -DE/DX = 0.0 ! ! A10 A(3,5,6) 126.1038 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.2289 -DE/DX = 0.0 ! ! A12 A(6,5,7) 119.6634 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.6395 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.4679 -DE/DX = 0.0 ! ! A15 A(5,7,15) 106.6441 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.8845 -DE/DX = 0.0 ! ! A17 A(8,7,15) 110.3536 -DE/DX = 0.0 ! ! A18 A(9,7,15) 108.6672 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.3203 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.053 -DE/DX = 0.0 ! ! A21 A(7,9,12) 110.068 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.5997 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4154 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3336 -DE/DX = 0.0 ! ! A25 A(1,12,9) 110.0662 -DE/DX = 0.0 ! ! A26 A(1,12,13) 109.3132 -DE/DX = 0.0 ! ! A27 A(1,12,14) 109.0577 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.4162 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.335 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.6021 -DE/DX = 0.0 ! ! A31 A(7,15,16) 109.7 -DE/DX = 0.0 ! ! A32 A(7,15,17) 109.5802 -DE/DX = 0.0 ! ! A33 A(7,15,19) 113.1922 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.2757 -DE/DX = 0.0 ! ! A35 A(16,15,19) 108.8959 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.1095 -DE/DX = 0.0 ! ! A37 A(1,17,15) 109.5769 -DE/DX = 0.0 ! ! A38 A(1,17,18) 109.6973 -DE/DX = 0.0 ! ! A39 A(1,17,20) 113.1893 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.2809 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.1097 -DE/DX = 0.0 ! ! A42 A(18,17,20) 108.8999 -DE/DX = 0.0 ! ! A43 A(15,19,21) 133.2275 -DE/DX = 0.0 ! ! A44 A(15,19,23) 111.0637 -DE/DX = 0.0 ! ! A45 A(21,19,23) 115.7005 -DE/DX = 0.0 ! ! A46 A(17,20,22) 133.228 -DE/DX = 0.0 ! ! A47 A(17,20,23) 111.0637 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.7 -DE/DX = 0.0 ! ! A49 A(19,23,20) 109.6362 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.6932 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.986 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -121.7432 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 57.5776 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 121.887 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -58.7922 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) -178.5431 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 60.0213 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -57.3712 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -55.0272 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -176.4628 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 66.1447 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 60.0174 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -61.4181 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -178.8107 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) 178.5127 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) 56.0695 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) -65.777 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 55.8656 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) -66.5776 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) 171.5759 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -59.7147 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 177.8421 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) 55.9956 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -179.2695 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0009 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 179.2704 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 179.9949 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -57.5822 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 58.7959 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -0.6835 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 121.7394 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -121.8825 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 176.488 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -66.1209 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 55.0476 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -60.0087 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 57.3824 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 178.5508 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 61.4475 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 178.8386 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -59.993 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) 66.5549 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -55.8858 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) -171.5997 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) -56.0894 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -178.5301 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) 65.756 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -177.8701 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 59.6892 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) -56.0247 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) -0.0137 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 120.7614 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.4181 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -120.7984 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0233 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.7971 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 120.3854 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.8396 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0191 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0136 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) 121.5087 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) -121.3402 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) -121.4837 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0113 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 117.1624 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) 121.3725 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -117.1325 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0186 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) -61.4245 -DE/DX = 0.0 ! ! D72 D(7,15,19,23) 119.6988 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 60.8703 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) -118.0065 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 179.6533 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 0.7766 -DE/DX = 0.0 ! ! D77 D(1,17,20,22) 61.3962 -DE/DX = 0.0 ! ! D78 D(1,17,20,23) -119.7258 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) -179.6869 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) -0.809 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) -60.8959 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) 117.982 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) -1.3279 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 179.5804 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) 1.3411 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -179.5662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085273 1.271181 -0.066993 2 1 0 1.129104 2.388442 -0.073670 3 6 0 2.290554 0.640449 -0.709238 4 1 0 3.087122 1.275695 -1.105325 5 6 0 2.270703 -0.703449 -0.718809 6 1 0 3.048227 -1.356262 -1.124060 7 6 0 1.047120 -1.307333 -0.085347 8 1 0 1.058025 -2.425197 -0.107807 9 6 0 0.972294 -0.789680 1.357915 10 1 0 0.035080 -1.170336 1.840221 11 1 0 1.839768 -1.195469 1.937031 12 6 0 0.994659 0.735525 1.368764 13 1 0 0.068703 1.136620 1.856256 14 1 0 1.873330 1.107451 1.953695 15 6 0 -0.162614 -0.769084 -0.864064 16 1 0 -0.146061 -1.168585 -1.911313 17 6 0 -0.139846 0.780066 -0.852890 18 1 0 -0.111544 1.194061 -1.894229 19 6 0 -1.485961 -1.122610 -0.226353 20 6 0 -1.452156 1.163094 -0.209440 21 8 0 -2.037867 -2.182119 0.020537 22 8 0 -1.972435 2.234685 0.053466 23 8 0 -2.201415 0.028593 0.118018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118140 0.000000 3 C 1.504328 2.192805 0.000000 4 H 2.255117 2.477167 1.093135 0.000000 5 C 2.393589 3.358458 1.344078 2.175533 0.000000 6 H 3.445871 4.336953 2.175545 2.632311 1.093132 7 C 2.578861 3.696702 2.393579 3.445867 1.504363 8 H 3.696703 4.814284 3.358427 4.336921 2.192790 9 C 2.508042 3.489195 2.838345 3.847834 2.450732 10 H 3.271296 4.186259 3.855626 4.896353 3.429961 11 H 3.266456 4.170417 3.252159 4.113207 2.735192 12 C 1.535102 2.197914 2.450812 3.285012 2.838467 13 H 2.179544 2.533006 3.429951 4.230976 3.855595 14 H 2.175091 2.510979 2.735576 3.295330 3.252620 15 C 2.520957 3.501889 2.833512 3.847092 2.438532 16 H 3.296992 4.201835 3.264151 4.132505 2.734806 17 C 1.536146 2.191869 2.438641 3.274552 2.833644 18 H 2.185660 2.506030 2.735099 3.295527 3.264545 19 C 3.516657 4.380566 4.195667 5.238087 3.811920 20 C 2.543722 2.860562 3.811934 4.628211 4.195607 21 O 4.656925 5.561349 5.218687 6.284072 4.614854 22 O 3.208182 3.107949 4.614801 5.278407 5.218550 23 O 3.518604 4.086317 4.608308 5.569601 4.608254 6 7 8 9 10 6 H 0.000000 7 C 2.255161 0.000000 8 H 2.477155 1.118143 0.000000 9 C 3.284922 1.535112 2.197864 0.000000 10 H 4.230909 2.179635 2.532964 1.120664 0.000000 11 H 3.294921 2.175044 2.510919 1.119174 1.807458 12 C 3.847972 2.508079 3.489189 1.525407 2.185261 13 H 4.896356 3.271089 4.186029 2.185281 2.307256 14 H 4.113737 3.266725 4.170625 2.183100 2.929224 15 C 3.274427 1.536088 2.191938 2.495121 2.741029 16 H 3.295218 2.185654 2.506298 3.475937 3.755906 17 C 3.847238 2.520961 3.501965 2.930635 3.329793 18 H 4.132972 3.297200 4.202169 3.960603 4.422442 19 C 4.628102 2.543719 2.860533 2.943428 2.566432 20 C 5.238047 3.516360 4.380316 3.485382 3.443527 21 O 5.278305 3.208366 3.108072 3.576107 2.938038 22 O 6.283989 4.656487 5.560953 4.418122 4.337831 23 O 5.569499 3.518385 4.086077 3.504190 3.066810 11 12 13 14 15 11 H 0.000000 12 C 2.183088 0.000000 13 H 2.929477 1.120678 0.000000 14 H 2.303225 1.119167 1.807491 0.000000 15 C 3.469505 2.930640 3.329468 3.950470 0.000000 16 H 4.330588 3.960528 4.422067 4.919000 1.120985 17 C 3.950351 2.494962 2.740456 3.469434 1.549358 18 H 4.918945 3.475783 3.755253 4.330559 2.217609 19 C 3.968124 3.485762 3.443597 4.583734 1.510928 20 C 4.583331 2.942864 2.565310 3.967506 2.413455 21 O 4.436494 4.418889 4.338379 5.464049 2.509136 22 O 5.463210 3.575072 2.936332 4.435249 3.624906 23 O 4.597640 3.504141 3.066371 4.597520 2.399476 16 17 18 19 20 16 H 0.000000 17 C 2.217553 0.000000 18 H 2.362960 1.120972 0.000000 19 C 2.153262 2.413453 3.168249 0.000000 20 C 3.168436 1.510926 2.153303 2.286017 0.000000 21 O 2.887599 3.624901 4.333087 1.219883 3.403880 22 O 4.333388 2.509140 2.887790 3.403878 1.219884 23 O 3.126644 2.399467 3.126502 1.398476 1.398467 21 22 23 21 O 0.000000 22 O 4.417412 0.000000 23 O 2.218896 2.218883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.123167 -1.289316 -0.033489 2 1 0 -1.150785 -2.407018 -0.048253 3 6 0 -2.343058 -0.671507 -0.660531 4 1 0 -3.133719 -1.315364 -1.054544 5 6 0 -2.342856 0.672571 -0.660089 6 1 0 -3.133306 1.316946 -1.053669 7 6 0 -1.122714 1.289545 -0.032631 8 1 0 -1.150087 2.407266 -0.046525 9 6 0 -1.027775 0.762302 1.405969 10 1 0 -0.092030 1.153017 1.883056 11 1 0 -1.895979 1.151037 1.995593 12 6 0 -1.027840 -0.763105 1.405453 13 1 0 -0.091926 -1.154239 1.881898 14 1 0 -1.895868 -1.152188 1.995094 15 6 0 0.087888 0.774860 -0.825794 16 1 0 0.056387 1.181868 -1.869805 17 6 0 0.087771 -0.774498 -0.826165 18 1 0 0.056416 -1.181092 -1.870328 19 6 0 1.411461 1.142937 -0.196845 20 6 0 1.411081 -1.143080 -0.196962 21 8 0 1.950018 2.208534 0.053304 22 8 0 1.949177 -2.208878 0.053326 23 8 0 2.146573 -0.000216 0.132618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962122 0.9031814 0.6743899 ********************************************************************** 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59341 -1.48292 -1.45386 -1.37369 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97502 -0.90160 -0.87237 Alpha occ. eigenvalues -- -0.84118 -0.79482 -0.69155 -0.68123 -0.66653 Alpha occ. eigenvalues -- -0.66008 -0.63043 -0.59978 -0.58573 -0.56732 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53139 -0.51674 -0.51226 Alpha occ. eigenvalues -- -0.50696 -0.48909 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00602 0.01997 0.03490 0.05510 0.07887 Alpha virt. eigenvalues -- 0.08987 0.09106 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066975 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163540 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854445 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163547 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854440 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.066979 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877490 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902766 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.901352 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164496 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.902766 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901344 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136886 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857636 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136916 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857634 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694777 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694770 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254953 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254962 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249341 Mulliken charges: 1 1 C -0.066975 2 H 0.122506 3 C -0.163540 4 H 0.145555 5 C -0.163547 6 H 0.145560 7 C -0.066979 8 H 0.122510 9 C -0.164491 10 H 0.097234 11 H 0.098648 12 C -0.164496 13 H 0.097234 14 H 0.098656 15 C -0.136886 16 H 0.142364 17 C -0.136916 18 H 0.142366 19 C 0.305223 20 C 0.305230 21 O -0.254953 22 O -0.254962 23 O -0.249341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055531 3 C -0.017985 5 C -0.017987 7 C 0.055532 9 C 0.031391 12 C 0.031394 15 C 0.005478 17 C 0.005450 19 C 0.305223 20 C 0.305230 21 O -0.254953 22 O -0.254962 23 O -0.249341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9901 Y= 0.0009 Z= -1.6554 Tot= 5.2575 N-N= 4.753736159859D+02 E-N=-8.523577880532D+02 KE=-4.740242370058D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RAM1|ZDO|C10H10O3|HW2413|30-Nov-20 15|0||# opt=calcfc freq ram1 geom=connectivity genchk||Title Card Requ ired||0,1|C,1.0852734022,1.2711808103,-0.0669932986|H,1.1291035054,2.3 884417093,-0.0736696428|C,2.2905541628,0.6404488588,-0.7092378366|H,3. 087122454,1.2756952528,-1.1053245305|C,2.2707029737,-0.7034485125,-0.7 188091906|H,3.0482270792,-1.3562615663,-1.1240598282|C,1.0471198239,-1 .3073328193,-0.0853468285|H,1.0580249997,-2.4251968186,-0.1078069413|C ,0.9722940604,-0.7896801675,1.3579150991|H,0.0350796318,-1.1703355947, 1.8402214234|H,1.839767873,-1.1954691333,1.9370305968|C,0.9946588018,0 .7355245392,1.3687644539|H,0.0687031196,1.1366198908,1.8562560764|H,1. 8733296791,1.1074510074,1.953694559|C,-0.1626137299,-0.7690844358,-0.8 640635088|H,-0.1460606208,-1.1685851849,-1.9113133139|C,-0.1398456184, 0.7800663692,-0.8528904686|H,-0.1115435462,1.1940611133,-1.8942290824| C,-1.48596107,-1.122610313,-0.2263529462|C,-1.4521563321,1.1630941887, -0.2094400911|O,-2.0378674446,-2.1821193195,0.0205369423|O,-1.97243515 33,2.234685166,0.0534663122|O,-2.2014149513,0.0285928096,0.1180177947| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.1599094|RMSD=2.537e-009|RMSF =1.258e-005|Dipole=1.957346,-0.0239807,-0.6683818|PG=C01 [X(C10H10O3)] ||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 15:43:26 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=1,25=1,41=700000,70=2,71=2,116=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=2,8=2,9=2,10=2,18=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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0852734022,1.2711808103,-0.0669932986 H,0,1.1291035054,2.3884417093,-0.0736696428 C,0,2.2905541628,0.6404488588,-0.7092378366 H,0,3.087122454,1.2756952528,-1.1053245305 C,0,2.2707029737,-0.7034485125,-0.7188091906 H,0,3.0482270792,-1.3562615663,-1.1240598282 C,0,1.0471198239,-1.3073328193,-0.0853468285 H,0,1.0580249997,-2.4251968186,-0.1078069413 C,0,0.9722940604,-0.7896801675,1.3579150991 H,0,0.0350796318,-1.1703355947,1.8402214234 H,0,1.839767873,-1.1954691333,1.9370305968 C,0,0.9946588018,0.7355245392,1.3687644539 H,0,0.0687031196,1.1366198908,1.8562560764 H,0,1.8733296791,1.1074510074,1.953694559 C,0,-0.1626137299,-0.7690844358,-0.8640635088 H,0,-0.1460606208,-1.1685851849,-1.9113133139 C,0,-0.1398456184,0.7800663692,-0.8528904686 H,0,-0.1115435462,1.1940611133,-1.8942290824 C,0,-1.48596107,-1.122610313,-0.2263529462 C,0,-1.4521563321,1.1630941887,-0.2094400911 O,0,-2.0378674446,-2.1821193195,0.0205369423 O,0,-1.9724351533,2.234685166,0.0534663122 O,0,-2.2014149513,0.0285928096,0.1180177947 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1181 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5043 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5351 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5361 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0931 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3441 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0931 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5044 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1181 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5351 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.5361 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1207 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1192 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5254 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1207 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1192 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.121 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5494 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.5109 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.121 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.5109 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2199 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3985 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2199 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3985 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.6433 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 110.8892 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.3444 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 107.4753 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 106.6498 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 108.6545 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.6621 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 114.2318 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 126.1022 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 126.1038 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 114.2289 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 119.6634 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 112.6395 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.4679 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 106.6441 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.8845 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 110.3536 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 108.6672 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.3203 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.053 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 110.068 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.5997 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4154 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3336 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 110.0662 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 109.3132 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 109.0577 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.4162 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.335 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.6021 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 109.7 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 109.5802 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 113.1922 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.2757 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.8959 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.1095 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 109.5769 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 109.6973 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 113.1893 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.2809 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.1097 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 108.8999 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 133.2275 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 111.0637 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 115.7005 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 133.228 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 111.0637 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 115.7 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 109.6362 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.6932 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.986 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -121.7432 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 57.5776 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 121.887 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -58.7922 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) -178.5431 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 60.0213 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -57.3712 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -55.0272 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -176.4628 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 66.1447 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 60.0174 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -61.4181 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -178.8107 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) 178.5127 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) 56.0695 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) -65.777 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 55.8656 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) -66.5776 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) 171.5759 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -59.7147 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 177.8421 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) 55.9956 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -179.2695 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0009 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 179.2704 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 179.9949 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -57.5822 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 58.7959 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.6835 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 121.7394 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -121.8825 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 176.488 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -66.1209 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 55.0476 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -60.0087 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 57.3824 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 178.5508 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 61.4475 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) 178.8386 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -59.993 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) 66.5549 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -55.8858 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) -171.5997 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) -56.0894 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -178.5301 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) 65.756 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -177.8701 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 59.6892 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) -56.0247 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) -0.0137 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 120.7614 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -120.4181 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -120.7984 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0233 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 118.7971 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 120.3854 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -118.8396 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0191 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) 0.0136 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) 121.5087 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) -121.3402 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) -121.4837 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0113 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 117.1624 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) 121.3725 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -117.1325 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0186 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) -61.4245 calculate D2E/DX2 analytically ! ! D72 D(7,15,19,23) 119.6988 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 60.8703 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) -118.0065 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 179.6533 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) 0.7766 calculate D2E/DX2 analytically ! ! D77 D(1,17,20,22) 61.3962 calculate D2E/DX2 analytically ! ! D78 D(1,17,20,23) -119.7258 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) -179.6869 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) -0.809 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) -60.8959 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 117.982 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) -1.3279 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 179.5804 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) 1.3411 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -179.5662 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 1.085273 1.271181 -0.066993 2 1 0 1.129104 2.388442 -0.073670 3 6 0 2.290554 0.640449 -0.709238 4 1 0 3.087122 1.275695 -1.105325 5 6 0 2.270703 -0.703449 -0.718809 6 1 0 3.048227 -1.356262 -1.124060 7 6 0 1.047120 -1.307333 -0.085347 8 1 0 1.058025 -2.425197 -0.107807 9 6 0 0.972294 -0.789680 1.357915 10 1 0 0.035080 -1.170336 1.840221 11 1 0 1.839768 -1.195469 1.937031 12 6 0 0.994659 0.735525 1.368764 13 1 0 0.068703 1.136620 1.856256 14 1 0 1.873330 1.107451 1.953695 15 6 0 -0.162614 -0.769084 -0.864064 16 1 0 -0.146061 -1.168585 -1.911313 17 6 0 -0.139846 0.780066 -0.852890 18 1 0 -0.111544 1.194061 -1.894229 19 6 0 -1.485961 -1.122610 -0.226353 20 6 0 -1.452156 1.163094 -0.209440 21 8 0 -2.037867 -2.182119 0.020537 22 8 0 -1.972435 2.234685 0.053466 23 8 0 -2.201415 0.028593 0.118018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118140 0.000000 3 C 1.504328 2.192805 0.000000 4 H 2.255117 2.477167 1.093135 0.000000 5 C 2.393589 3.358458 1.344078 2.175533 0.000000 6 H 3.445871 4.336953 2.175545 2.632311 1.093132 7 C 2.578861 3.696702 2.393579 3.445867 1.504363 8 H 3.696703 4.814284 3.358427 4.336921 2.192790 9 C 2.508042 3.489195 2.838345 3.847834 2.450732 10 H 3.271296 4.186259 3.855626 4.896353 3.429961 11 H 3.266456 4.170417 3.252159 4.113207 2.735192 12 C 1.535102 2.197914 2.450812 3.285012 2.838467 13 H 2.179544 2.533006 3.429951 4.230976 3.855595 14 H 2.175091 2.510979 2.735576 3.295330 3.252620 15 C 2.520957 3.501889 2.833512 3.847092 2.438532 16 H 3.296992 4.201835 3.264151 4.132505 2.734806 17 C 1.536146 2.191869 2.438641 3.274552 2.833644 18 H 2.185660 2.506030 2.735099 3.295527 3.264545 19 C 3.516657 4.380566 4.195667 5.238087 3.811920 20 C 2.543722 2.860562 3.811934 4.628211 4.195607 21 O 4.656925 5.561349 5.218687 6.284072 4.614854 22 O 3.208182 3.107949 4.614801 5.278407 5.218550 23 O 3.518604 4.086317 4.608308 5.569601 4.608254 6 7 8 9 10 6 H 0.000000 7 C 2.255161 0.000000 8 H 2.477155 1.118143 0.000000 9 C 3.284922 1.535112 2.197864 0.000000 10 H 4.230909 2.179635 2.532964 1.120664 0.000000 11 H 3.294921 2.175044 2.510919 1.119174 1.807458 12 C 3.847972 2.508079 3.489189 1.525407 2.185261 13 H 4.896356 3.271089 4.186029 2.185281 2.307256 14 H 4.113737 3.266725 4.170625 2.183100 2.929224 15 C 3.274427 1.536088 2.191938 2.495121 2.741029 16 H 3.295218 2.185654 2.506298 3.475937 3.755906 17 C 3.847238 2.520961 3.501965 2.930635 3.329793 18 H 4.132972 3.297200 4.202169 3.960603 4.422442 19 C 4.628102 2.543719 2.860533 2.943428 2.566432 20 C 5.238047 3.516360 4.380316 3.485382 3.443527 21 O 5.278305 3.208366 3.108072 3.576107 2.938038 22 O 6.283989 4.656487 5.560953 4.418122 4.337831 23 O 5.569499 3.518385 4.086077 3.504190 3.066810 11 12 13 14 15 11 H 0.000000 12 C 2.183088 0.000000 13 H 2.929477 1.120678 0.000000 14 H 2.303225 1.119167 1.807491 0.000000 15 C 3.469505 2.930640 3.329468 3.950470 0.000000 16 H 4.330588 3.960528 4.422067 4.919000 1.120985 17 C 3.950351 2.494962 2.740456 3.469434 1.549358 18 H 4.918945 3.475783 3.755253 4.330559 2.217609 19 C 3.968124 3.485762 3.443597 4.583734 1.510928 20 C 4.583331 2.942864 2.565310 3.967506 2.413455 21 O 4.436494 4.418889 4.338379 5.464049 2.509136 22 O 5.463210 3.575072 2.936332 4.435249 3.624906 23 O 4.597640 3.504141 3.066371 4.597520 2.399476 16 17 18 19 20 16 H 0.000000 17 C 2.217553 0.000000 18 H 2.362960 1.120972 0.000000 19 C 2.153262 2.413453 3.168249 0.000000 20 C 3.168436 1.510926 2.153303 2.286017 0.000000 21 O 2.887599 3.624901 4.333087 1.219883 3.403880 22 O 4.333388 2.509140 2.887790 3.403878 1.219884 23 O 3.126644 2.399467 3.126502 1.398476 1.398467 21 22 23 21 O 0.000000 22 O 4.417412 0.000000 23 O 2.218896 2.218883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.123167 -1.289316 -0.033489 2 1 0 -1.150785 -2.407018 -0.048253 3 6 0 -2.343058 -0.671507 -0.660531 4 1 0 -3.133719 -1.315364 -1.054544 5 6 0 -2.342856 0.672571 -0.660089 6 1 0 -3.133306 1.316946 -1.053669 7 6 0 -1.122714 1.289545 -0.032631 8 1 0 -1.150087 2.407266 -0.046525 9 6 0 -1.027775 0.762302 1.405969 10 1 0 -0.092030 1.153017 1.883056 11 1 0 -1.895979 1.151037 1.995593 12 6 0 -1.027840 -0.763105 1.405453 13 1 0 -0.091926 -1.154239 1.881898 14 1 0 -1.895868 -1.152188 1.995094 15 6 0 0.087888 0.774860 -0.825794 16 1 0 0.056387 1.181868 -1.869805 17 6 0 0.087771 -0.774498 -0.826165 18 1 0 0.056416 -1.181092 -1.870328 19 6 0 1.411461 1.142937 -0.196845 20 6 0 1.411081 -1.143080 -0.196962 21 8 0 1.950018 2.208534 0.053304 22 8 0 1.949177 -2.208878 0.053326 23 8 0 2.146573 -0.000216 0.132618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962122 0.9031814 0.6743899 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3736159859 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.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=915788. 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(RAM1) = -0.159909378352 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.02D-04 Max=4.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=3.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=8.10D-07 Max=6.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.12D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.34D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59341 -1.48292 -1.45386 -1.37369 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97502 -0.90160 -0.87237 Alpha occ. eigenvalues -- -0.84118 -0.79482 -0.69155 -0.68123 -0.66653 Alpha occ. eigenvalues -- -0.66008 -0.63043 -0.59978 -0.58573 -0.56732 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53139 -0.51674 -0.51226 Alpha occ. eigenvalues -- -0.50696 -0.48909 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00602 0.01997 0.03490 0.05510 0.07887 Alpha virt. eigenvalues -- 0.08987 0.09106 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066975 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163540 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854445 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163547 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854440 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.066979 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877490 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902766 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.901352 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164496 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.902766 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901344 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136886 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857636 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136916 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857634 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694777 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694770 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254953 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254962 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249341 Mulliken charges: 1 1 C -0.066975 2 H 0.122506 3 C -0.163540 4 H 0.145555 5 C -0.163547 6 H 0.145560 7 C -0.066979 8 H 0.122510 9 C -0.164491 10 H 0.097234 11 H 0.098648 12 C -0.164496 13 H 0.097234 14 H 0.098656 15 C -0.136886 16 H 0.142364 17 C -0.136916 18 H 0.142366 19 C 0.305223 20 C 0.305230 21 O -0.254953 22 O -0.254962 23 O -0.249341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055531 3 C -0.017985 5 C -0.017987 7 C 0.055532 9 C 0.031391 12 C 0.031394 15 C 0.005478 17 C 0.005450 19 C 0.305223 20 C 0.305230 21 O -0.254953 22 O -0.254962 23 O -0.249341 APT charges: 1 1 C 0.035760 2 H 0.064848 3 C -0.149181 4 H 0.129788 5 C -0.149173 6 H 0.129791 7 C 0.035733 8 H 0.064856 9 C -0.061414 10 H 0.041464 11 H 0.046325 12 C -0.061425 13 H 0.041457 14 H 0.046336 15 C -0.163159 16 H 0.091414 17 C -0.163204 18 H 0.091417 19 C 1.132277 20 C 1.132274 21 O -0.714162 22 O -0.714149 23 O -0.907854 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100608 3 C -0.019393 5 C -0.019383 7 C 0.100589 9 C 0.026375 12 C 0.026368 15 C -0.071745 17 C -0.071787 19 C 1.132277 20 C 1.132274 21 O -0.714162 22 O -0.714149 23 O -0.907854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9901 Y= 0.0009 Z= -1.6554 Tot= 5.2575 N-N= 4.753736159859D+02 E-N=-8.523577880506D+02 KE=-4.740242370102D+01 Exact polarizability: 81.395 0.005 110.532 10.206 0.005 56.694 Approx polarizability: 55.285 0.006 94.382 8.916 0.004 39.337 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 --- -0.6800 -0.5329 -0.0027 0.3359 0.6732 1.3842 Low frequencies --- 70.7031 148.6473 168.8121 Diagonal vibrational polarizability: 9.6898158 15.3381164 8.7646769 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 -- 70.7031 148.6473 168.8121 Red. masses -- 5.1778 10.9953 6.0695 Frc consts -- 0.0153 0.1431 0.1019 IR Inten -- 0.1460 4.1148 1.9433 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 2 1 0.06 0.03 0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 3 6 0.01 -0.06 0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 4 1 0.01 -0.12 0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 5 6 -0.01 -0.06 -0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 6 1 -0.01 -0.12 -0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 7 6 -0.03 0.03 -0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 8 1 -0.06 0.03 -0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 9 6 -0.07 0.19 -0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 10 1 -0.13 0.32 -0.05 -0.21 -0.01 0.14 0.30 0.00 -0.20 11 1 -0.14 0.17 -0.16 -0.23 0.00 -0.02 0.32 0.00 0.04 12 6 0.07 0.19 0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 13 1 0.13 0.32 0.05 -0.21 0.01 0.14 0.30 0.00 -0.20 14 1 0.14 0.17 0.16 -0.23 0.00 -0.02 0.32 0.00 0.04 15 6 0.02 -0.03 -0.02 0.00 0.00 0.12 0.00 0.00 -0.15 16 1 0.12 -0.06 -0.03 0.00 -0.01 0.11 0.03 0.03 -0.13 17 6 -0.02 -0.03 0.02 0.00 0.00 0.12 0.00 0.00 -0.15 18 1 -0.12 -0.06 0.03 0.00 0.02 0.11 0.03 -0.03 -0.13 19 6 -0.03 -0.05 0.09 0.02 0.00 0.06 -0.07 0.00 0.02 20 6 0.03 -0.05 -0.09 0.02 0.00 0.06 -0.07 0.00 0.02 21 8 -0.08 -0.06 0.25 0.23 0.00 -0.39 -0.08 0.01 -0.01 22 8 0.08 -0.06 -0.25 0.23 0.00 -0.39 -0.08 -0.01 -0.01 23 8 0.00 -0.06 0.00 -0.13 0.00 0.39 -0.22 0.00 0.35 4 5 6 A A A Frequencies -- 195.8715 267.2376 343.3388 Red. masses -- 3.1536 2.4055 5.6546 Frc consts -- 0.0713 0.1012 0.3927 IR Inten -- 1.4262 0.6757 11.1301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.01 -0.05 0.02 -0.03 -0.07 0.00 -0.11 2 1 -0.16 0.00 0.01 -0.17 0.02 -0.05 -0.09 0.00 -0.15 3 6 -0.02 0.08 -0.03 -0.02 0.12 0.01 -0.20 0.00 0.12 4 1 -0.05 0.13 -0.06 -0.06 0.17 0.01 -0.33 0.00 0.39 5 6 0.02 0.08 0.03 0.02 0.12 -0.01 -0.20 0.00 0.12 6 1 0.05 0.13 0.06 0.06 0.17 -0.01 -0.33 0.00 0.39 7 6 0.07 0.00 -0.01 0.05 0.02 0.03 -0.07 0.00 -0.11 8 1 0.16 0.00 -0.01 0.17 0.02 0.05 -0.09 0.00 -0.15 9 6 0.16 -0.01 -0.01 -0.13 -0.02 0.02 -0.03 0.00 -0.11 10 1 0.32 -0.20 -0.15 -0.32 0.14 0.24 -0.02 0.00 -0.13 11 1 0.34 0.19 0.11 -0.35 -0.21 -0.16 -0.02 0.00 -0.08 12 6 -0.16 -0.01 0.01 0.13 -0.02 -0.02 -0.03 0.00 -0.11 13 1 -0.32 -0.20 0.16 0.32 0.14 -0.24 -0.02 0.00 -0.13 14 1 -0.34 0.19 -0.11 0.35 -0.21 0.16 -0.02 0.00 -0.08 15 6 0.00 -0.09 -0.06 0.00 -0.07 0.00 -0.01 0.01 -0.03 16 1 -0.02 -0.16 -0.08 -0.03 -0.09 -0.01 0.06 -0.01 -0.04 17 6 0.00 -0.09 0.06 0.00 -0.07 0.00 -0.01 -0.01 -0.03 18 1 0.02 -0.16 0.08 0.03 -0.09 0.01 0.06 0.01 -0.04 19 6 -0.03 -0.02 -0.04 -0.02 -0.04 -0.02 0.01 0.01 0.01 20 6 0.03 -0.02 0.04 0.02 -0.04 0.02 0.01 -0.01 0.01 21 8 -0.17 0.03 0.05 -0.11 0.00 -0.03 0.26 -0.13 0.10 22 8 0.17 0.02 -0.05 0.11 0.00 0.03 0.26 0.13 0.10 23 8 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 7 8 9 A A A Frequencies -- 386.4767 404.8530 451.1260 Red. masses -- 3.5936 2.8598 4.6304 Frc consts -- 0.3162 0.2762 0.5552 IR Inten -- 0.1003 5.9672 9.2157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.07 0.08 0.00 -0.06 0.12 0.00 0.07 2 1 -0.07 -0.04 -0.05 0.13 0.00 -0.10 0.16 0.00 0.11 3 6 -0.12 0.01 0.19 -0.02 0.00 0.14 0.13 0.00 0.04 4 1 -0.29 0.04 0.47 -0.16 0.00 0.42 0.16 0.00 0.00 5 6 0.12 0.01 -0.19 -0.02 0.00 0.14 0.13 0.00 0.04 6 1 0.29 0.04 -0.47 -0.16 0.00 0.42 0.16 0.00 0.00 7 6 0.08 -0.05 -0.07 0.08 0.00 -0.06 0.12 0.00 0.07 8 1 0.07 -0.04 0.05 0.13 0.00 -0.10 0.16 0.00 0.11 9 6 0.00 -0.14 -0.06 -0.11 0.00 -0.04 -0.10 0.00 0.09 10 1 -0.02 -0.13 -0.02 -0.22 0.02 0.14 -0.23 0.02 0.30 11 1 -0.04 -0.12 -0.14 -0.25 -0.01 -0.22 -0.26 -0.02 -0.13 12 6 0.00 -0.14 0.06 -0.11 0.00 -0.04 -0.10 0.00 0.09 13 1 0.02 -0.13 0.02 -0.22 -0.02 0.14 -0.23 -0.02 0.30 14 1 0.04 -0.12 0.14 -0.25 0.01 -0.22 -0.26 0.02 -0.13 15 6 0.07 0.02 -0.06 0.08 -0.02 -0.04 -0.02 0.01 -0.16 16 1 0.09 -0.04 -0.08 0.11 0.00 -0.04 -0.20 0.03 -0.14 17 6 -0.07 0.02 0.06 0.08 0.02 -0.04 -0.02 -0.01 -0.16 18 1 -0.09 -0.04 0.08 0.11 0.00 -0.04 -0.20 -0.03 -0.14 19 6 0.05 0.07 -0.04 0.07 -0.01 0.00 -0.04 0.01 -0.17 20 6 -0.05 0.07 0.04 0.07 0.01 0.00 -0.04 -0.01 -0.17 21 8 0.05 0.06 0.05 -0.09 0.07 -0.03 0.06 -0.10 0.08 22 8 -0.05 0.06 -0.05 -0.09 -0.07 -0.03 0.06 0.10 0.08 23 8 0.00 0.05 0.00 0.09 0.00 0.05 -0.19 0.00 0.02 10 11 12 A A A Frequencies -- 504.3455 585.6714 629.4367 Red. masses -- 3.7725 4.3088 4.7734 Frc consts -- 0.5654 0.8708 1.1142 IR Inten -- 6.0311 7.6476 0.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.03 0.16 0.09 -0.01 0.02 0.00 0.14 2 1 0.09 0.03 -0.05 0.15 0.08 -0.14 -0.13 0.00 0.08 3 6 -0.05 0.01 0.13 0.08 0.10 0.12 0.13 0.13 -0.01 4 1 -0.17 -0.02 0.40 0.07 -0.02 0.34 0.28 0.06 -0.23 5 6 0.05 0.01 -0.13 -0.08 0.10 -0.12 -0.13 0.13 0.01 6 1 0.17 -0.02 -0.40 -0.07 -0.02 -0.34 -0.28 0.06 0.23 7 6 -0.05 0.03 0.03 -0.16 0.09 0.01 -0.03 0.00 -0.14 8 1 -0.09 0.03 0.05 -0.15 0.08 0.14 0.13 0.00 -0.08 9 6 0.03 0.01 0.02 -0.02 -0.07 -0.03 -0.01 -0.12 -0.15 10 1 0.11 -0.05 -0.09 0.08 -0.09 -0.20 0.01 -0.08 -0.21 11 1 0.14 0.05 0.15 0.10 -0.09 0.15 0.00 -0.06 -0.18 12 6 -0.03 0.01 -0.02 0.02 -0.07 0.03 0.00 -0.12 0.15 13 1 -0.11 -0.05 0.09 -0.08 -0.09 0.20 -0.01 -0.08 0.21 14 1 -0.14 0.05 -0.15 -0.10 -0.09 -0.15 0.00 -0.06 0.18 15 6 0.01 0.05 0.13 -0.13 0.06 -0.06 0.00 -0.08 -0.01 16 1 0.14 0.23 0.19 -0.29 0.01 -0.07 0.26 -0.14 -0.03 17 6 -0.01 0.05 -0.13 0.13 0.06 0.06 0.00 -0.08 0.01 18 1 -0.14 0.23 -0.19 0.29 0.01 0.07 -0.26 -0.14 0.03 19 6 -0.02 -0.09 0.19 -0.11 -0.02 -0.14 -0.12 0.04 0.22 20 6 0.02 -0.09 -0.19 0.11 -0.02 0.14 0.12 0.04 -0.22 21 8 -0.10 0.02 -0.11 -0.01 -0.13 0.02 0.07 0.01 -0.04 22 8 0.10 0.02 0.11 0.01 -0.13 -0.02 -0.07 0.01 0.04 23 8 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 0.05 0.00 13 14 15 A A A Frequencies -- 651.6291 652.6980 692.3010 Red. masses -- 4.8598 7.2655 12.0562 Frc consts -- 1.2158 1.8236 3.4045 IR Inten -- 5.6295 10.3138 1.7091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.09 0.08 -0.22 -0.05 -0.03 0.09 0.00 2 1 0.13 0.05 -0.04 0.08 -0.21 -0.06 -0.09 0.09 0.01 3 6 0.07 0.00 -0.04 0.19 0.00 0.08 -0.08 0.00 -0.03 4 1 0.25 -0.07 -0.29 0.02 0.13 0.20 -0.07 -0.06 0.05 5 6 -0.07 0.00 0.05 0.19 0.00 0.08 -0.08 0.00 -0.03 6 1 -0.25 -0.07 0.29 0.03 -0.13 0.18 -0.07 0.06 0.05 7 6 -0.01 0.06 -0.10 0.08 0.21 -0.05 -0.03 -0.09 0.00 8 1 -0.13 0.06 0.04 0.09 0.21 -0.07 -0.09 -0.09 0.01 9 6 -0.01 -0.10 -0.12 0.02 0.02 -0.13 -0.01 -0.01 0.04 10 1 -0.03 -0.06 -0.12 -0.08 0.01 0.07 0.06 -0.02 -0.07 11 1 -0.06 -0.10 -0.19 -0.10 -0.09 -0.22 0.07 0.06 0.10 12 6 0.01 -0.10 0.12 0.02 -0.02 -0.14 -0.01 0.01 0.04 13 1 0.03 -0.06 0.12 -0.08 0.00 0.06 0.06 0.02 -0.07 14 1 0.05 -0.10 0.18 -0.11 0.10 -0.23 0.07 -0.06 0.10 15 6 0.09 0.20 -0.07 -0.04 0.03 0.09 0.10 0.06 0.05 16 1 0.19 0.25 -0.04 0.17 -0.09 0.03 -0.10 -0.12 -0.01 17 6 -0.09 0.20 0.07 -0.04 -0.04 0.08 0.10 -0.06 0.05 18 1 -0.18 0.25 0.05 0.18 0.08 0.02 -0.10 0.12 -0.01 19 6 0.17 -0.09 -0.06 -0.20 0.09 0.23 0.11 0.36 -0.13 20 6 -0.17 -0.10 0.07 -0.19 -0.09 0.22 0.11 -0.36 -0.13 21 8 -0.11 0.03 -0.02 0.04 0.04 -0.05 0.10 0.39 0.09 22 8 0.11 0.03 0.02 0.04 -0.04 -0.05 0.10 -0.39 0.09 23 8 0.00 -0.16 0.00 -0.18 0.00 -0.21 -0.33 0.00 -0.08 16 17 18 A A A Frequencies -- 733.5351 805.1287 826.3234 Red. masses -- 5.1032 5.1753 1.3176 Frc consts -- 1.6178 1.9766 0.5301 IR Inten -- 7.1680 6.6397 26.1344 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.25 -0.01 -0.11 0.04 0.01 0.02 0.02 -0.01 2 1 0.11 0.24 0.01 0.08 0.04 -0.07 0.05 0.02 0.02 3 6 -0.08 0.01 -0.05 -0.14 -0.09 -0.07 0.05 0.00 -0.06 4 1 0.04 -0.16 -0.01 -0.20 0.05 -0.14 -0.20 0.00 0.45 5 6 -0.08 -0.01 -0.05 0.14 -0.09 0.07 0.05 0.00 -0.06 6 1 0.04 0.16 -0.01 0.20 0.05 0.14 -0.20 0.00 0.45 7 6 0.06 -0.25 -0.02 0.11 0.04 -0.01 0.02 -0.02 -0.01 8 1 0.11 -0.24 0.01 -0.08 0.04 0.07 0.05 -0.02 0.02 9 6 0.05 -0.02 0.12 0.06 -0.01 -0.02 -0.06 0.00 0.04 10 1 -0.11 0.16 0.25 -0.09 -0.03 0.27 0.16 -0.20 -0.19 11 1 -0.12 -0.02 -0.11 -0.13 0.01 -0.29 0.19 0.23 0.22 12 6 0.05 0.02 0.12 -0.06 -0.01 0.02 -0.06 0.00 0.04 13 1 -0.11 -0.16 0.25 0.09 -0.03 -0.27 0.16 0.20 -0.19 14 1 -0.12 0.02 -0.11 0.13 0.01 0.29 0.19 -0.23 0.22 15 6 0.06 -0.02 -0.13 -0.03 0.18 -0.16 0.01 0.00 0.00 16 1 0.24 0.17 -0.05 0.06 0.18 -0.15 0.01 0.01 0.00 17 6 0.06 0.02 -0.13 0.03 0.18 0.16 0.01 0.00 0.00 18 1 0.24 -0.17 -0.05 -0.06 0.18 0.15 0.01 -0.01 0.00 19 6 -0.12 0.02 0.20 -0.22 -0.02 0.08 -0.02 -0.01 0.01 20 6 -0.12 -0.02 0.20 0.22 -0.02 -0.08 -0.02 0.01 0.01 21 8 0.03 0.00 -0.04 -0.02 -0.12 -0.05 -0.01 -0.02 -0.01 22 8 0.03 0.00 -0.04 0.02 -0.12 0.05 -0.01 0.02 -0.01 23 8 -0.03 0.00 -0.12 0.00 0.06 0.00 -0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 853.6167 960.9649 971.6879 Red. masses -- 1.5192 2.8239 1.6978 Frc consts -- 0.6522 1.5365 0.9445 IR Inten -- 21.0551 15.3891 0.4718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.08 0.10 -0.04 -0.01 -0.02 0.00 2 1 0.07 -0.01 -0.03 0.30 0.09 -0.27 0.00 -0.02 -0.01 3 6 -0.01 0.00 0.09 -0.03 0.00 0.03 -0.10 0.00 0.11 4 1 0.22 0.02 -0.40 0.18 -0.15 -0.13 0.18 0.09 -0.59 5 6 -0.01 0.00 0.09 -0.03 0.00 0.03 0.10 0.00 -0.11 6 1 0.22 -0.02 -0.40 0.18 0.15 -0.13 -0.18 0.09 0.59 7 6 0.00 0.01 0.00 0.08 -0.10 -0.04 0.01 -0.02 0.00 8 1 0.07 0.01 -0.03 0.30 -0.09 -0.27 0.00 -0.02 0.01 9 6 -0.08 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 -0.03 10 1 0.15 -0.26 -0.20 0.05 -0.09 -0.06 0.03 0.04 -0.16 11 1 0.17 0.25 0.18 0.04 0.16 -0.10 0.04 0.05 0.04 12 6 -0.08 0.00 -0.01 0.00 -0.01 -0.04 0.03 0.00 0.03 13 1 0.15 0.26 -0.20 0.05 0.09 -0.06 -0.03 0.04 0.16 14 1 0.17 -0.25 0.18 0.04 -0.16 -0.10 -0.04 0.05 -0.04 15 6 0.02 0.00 -0.07 0.03 -0.10 0.18 -0.01 0.00 0.07 16 1 0.07 0.07 -0.04 -0.02 -0.35 0.06 -0.09 0.14 0.11 17 6 0.02 0.00 -0.07 0.03 0.10 0.18 0.01 0.00 -0.07 18 1 0.07 -0.07 -0.04 -0.02 0.35 0.06 0.09 0.14 -0.11 19 6 -0.01 0.01 0.04 -0.02 -0.02 -0.06 -0.02 0.00 -0.03 20 6 -0.01 -0.01 0.04 -0.02 0.02 -0.06 0.02 0.00 0.03 21 8 0.01 0.02 0.00 -0.03 -0.06 0.00 -0.01 -0.02 0.00 22 8 0.01 -0.02 0.00 -0.03 0.06 0.00 0.01 -0.02 0.00 23 8 0.01 0.00 -0.01 -0.10 0.00 -0.02 0.00 0.04 0.00 22 23 24 A A A Frequencies -- 993.8330 1020.8567 1028.9816 Red. masses -- 1.9626 5.0607 1.5984 Frc consts -- 1.1421 3.1074 0.9971 IR Inten -- 0.6954 0.0747 0.1560 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.01 -0.01 0.30 0.01 -0.02 0.02 0.00 2 1 0.02 0.08 0.02 0.02 0.28 0.17 0.00 0.01 -0.01 3 6 -0.02 -0.02 0.08 -0.12 -0.11 -0.11 0.05 0.00 0.07 4 1 0.25 -0.19 -0.21 -0.16 -0.16 0.08 0.25 -0.18 -0.02 5 6 0.02 -0.02 -0.08 0.12 -0.11 0.11 -0.05 0.00 -0.07 6 1 -0.25 -0.19 0.21 0.16 -0.16 -0.08 -0.25 -0.18 0.02 7 6 -0.01 0.10 -0.01 0.01 0.30 -0.01 0.02 0.02 0.00 8 1 -0.02 0.08 -0.02 -0.02 0.28 -0.17 0.00 0.01 0.01 9 6 -0.02 -0.01 0.11 0.00 -0.08 -0.12 0.12 0.00 0.01 10 1 0.02 -0.12 0.12 0.03 -0.19 -0.09 -0.08 -0.12 0.44 11 1 0.04 -0.17 0.29 -0.04 -0.17 -0.11 -0.13 0.06 -0.36 12 6 0.02 -0.01 -0.11 0.00 -0.08 0.12 -0.12 0.00 -0.01 13 1 -0.02 -0.12 -0.12 -0.03 -0.19 0.09 0.08 -0.12 -0.44 14 1 -0.04 -0.17 -0.29 0.04 -0.17 0.11 0.13 0.06 0.36 15 6 0.03 -0.02 -0.09 -0.02 -0.10 0.16 -0.02 -0.01 0.05 16 1 0.17 -0.31 -0.20 -0.06 -0.23 0.10 -0.05 0.04 0.07 17 6 -0.03 -0.02 0.09 0.02 -0.10 -0.16 0.02 -0.01 -0.05 18 1 -0.17 -0.31 0.20 0.06 -0.23 -0.10 0.05 0.04 -0.07 19 6 0.01 0.00 0.04 0.01 0.01 -0.04 0.00 0.00 -0.02 20 6 -0.01 0.00 -0.04 -0.01 0.01 0.04 0.00 0.00 0.02 21 8 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1036.9066 1083.3474 1087.0666 Red. masses -- 1.9609 1.8080 1.7815 Frc consts -- 1.2422 1.2502 1.2404 IR Inten -- 1.1354 4.9920 6.8142 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.07 -0.02 0.00 0.04 0.01 -0.03 0.01 2 1 0.07 0.05 0.51 -0.15 0.00 0.21 0.46 -0.04 -0.07 3 6 0.00 -0.01 0.00 0.04 0.01 -0.01 -0.02 -0.02 -0.03 4 1 0.10 -0.17 0.08 0.05 -0.09 0.11 -0.06 -0.01 0.01 5 6 0.00 0.01 0.00 -0.04 0.01 0.01 -0.02 0.02 -0.03 6 1 0.10 0.17 0.08 -0.06 -0.09 -0.11 -0.06 0.01 0.01 7 6 0.03 -0.06 0.07 0.03 0.00 -0.04 0.01 0.03 0.01 8 1 0.07 -0.05 0.51 0.15 0.00 -0.21 0.46 0.04 -0.07 9 6 -0.01 -0.11 -0.14 -0.03 -0.01 0.06 0.01 0.02 0.01 10 1 0.02 -0.21 -0.08 0.03 -0.10 0.03 0.00 -0.03 0.06 11 1 -0.01 -0.09 -0.13 0.04 -0.06 0.17 0.00 0.03 -0.01 12 6 -0.01 0.11 -0.14 0.03 -0.01 -0.06 0.01 -0.02 0.01 13 1 0.02 0.21 -0.08 -0.03 -0.10 -0.03 0.00 0.03 0.06 14 1 -0.01 0.09 -0.13 -0.04 -0.06 -0.17 0.00 -0.02 -0.01 15 6 -0.02 0.02 0.02 0.07 0.01 0.05 -0.09 -0.09 -0.05 16 1 -0.21 0.14 0.07 0.49 0.27 0.12 -0.42 -0.24 -0.10 17 6 -0.02 -0.02 0.02 -0.07 0.01 -0.05 -0.09 0.09 -0.05 18 1 -0.21 -0.14 0.07 -0.49 0.28 -0.12 -0.42 0.24 -0.10 19 6 0.00 0.00 0.01 -0.03 -0.01 -0.07 -0.01 0.03 0.04 20 6 0.00 0.00 0.01 0.03 -0.01 0.07 -0.01 -0.03 0.04 21 8 0.00 0.00 0.00 -0.02 -0.06 0.00 0.03 0.05 0.01 22 8 0.00 0.00 0.00 0.02 -0.06 0.00 0.03 -0.05 0.01 23 8 0.01 0.00 0.00 0.00 0.12 0.00 0.08 0.00 0.03 28 29 30 A A A Frequencies -- 1121.7673 1124.7424 1131.9040 Red. masses -- 1.3917 1.1542 1.1917 Frc consts -- 1.0318 0.8602 0.8995 IR Inten -- 4.0206 2.3653 0.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.01 0.03 -0.01 0.00 0.05 -0.02 0.01 2 1 0.28 -0.07 0.34 -0.27 -0.01 -0.08 0.52 -0.03 0.13 3 6 -0.07 -0.02 -0.03 -0.02 0.01 -0.02 -0.02 0.03 0.00 4 1 -0.17 0.12 -0.09 0.08 -0.16 0.04 -0.15 0.25 -0.09 5 6 -0.07 0.02 -0.03 -0.02 -0.01 -0.02 0.02 0.03 0.00 6 1 -0.17 -0.12 -0.09 0.08 0.16 0.04 0.15 0.25 0.09 7 6 0.01 0.07 -0.01 0.03 0.01 0.00 -0.05 -0.02 -0.01 8 1 0.28 0.07 0.34 -0.28 0.01 -0.08 -0.52 -0.03 -0.13 9 6 0.02 -0.04 0.04 0.03 0.03 0.01 0.05 0.00 0.01 10 1 0.01 -0.19 0.19 0.03 -0.31 0.27 -0.04 0.10 0.08 11 1 0.01 0.06 -0.04 0.00 0.36 -0.26 -0.05 -0.15 -0.03 12 6 0.02 0.04 0.04 0.03 -0.03 0.01 -0.05 0.00 -0.01 13 1 0.01 0.19 0.19 0.03 0.31 0.27 0.04 0.10 -0.08 14 1 0.01 -0.06 -0.04 0.00 -0.36 -0.26 0.05 -0.15 0.03 15 6 0.02 0.01 0.00 -0.03 0.04 0.00 0.01 -0.02 0.02 16 1 0.36 -0.13 -0.06 -0.09 -0.01 -0.01 0.22 -0.12 -0.03 17 6 0.02 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.02 -0.02 18 1 0.36 0.13 -0.06 -0.09 0.01 -0.01 -0.22 -0.12 0.03 19 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 20 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 21 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.03 0.00 -0.01 0.02 0.00 0.01 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1148.8158 1154.8229 1167.2649 Red. masses -- 1.1679 1.1614 1.1189 Frc consts -- 0.9081 0.9126 0.8982 IR Inten -- 0.5514 2.3669 1.2509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 -0.01 -0.01 0.05 -0.01 0.05 -0.01 2 1 0.31 -0.04 -0.17 -0.01 -0.01 0.56 0.00 0.05 -0.03 3 6 -0.04 -0.01 -0.03 0.00 0.01 0.00 0.03 0.01 0.02 4 1 0.02 -0.12 0.03 -0.07 0.11 -0.03 -0.30 0.52 -0.15 5 6 -0.04 0.01 -0.03 0.00 0.01 0.00 0.03 -0.01 0.02 6 1 0.02 0.12 0.03 0.07 0.11 0.03 -0.30 -0.52 -0.15 7 6 0.01 0.03 0.02 0.01 -0.01 -0.05 -0.01 -0.05 -0.01 8 1 0.31 0.04 -0.17 0.01 -0.01 -0.56 0.00 -0.05 -0.03 9 6 0.01 0.04 -0.01 -0.02 -0.02 0.03 0.01 -0.01 -0.01 10 1 0.00 -0.01 0.04 0.03 -0.23 0.10 0.01 -0.08 0.05 11 1 0.01 0.02 0.00 0.01 -0.01 0.05 -0.02 0.14 -0.16 12 6 0.01 -0.04 -0.01 0.02 -0.02 -0.03 0.01 0.01 -0.01 13 1 0.00 0.01 0.04 -0.03 -0.23 -0.10 0.01 0.08 0.05 14 1 0.01 -0.02 0.00 -0.01 -0.01 -0.05 -0.02 -0.14 -0.16 15 6 0.00 0.01 0.02 -0.03 0.02 0.00 0.00 -0.02 0.02 16 1 0.01 0.55 0.23 -0.29 0.10 0.03 -0.15 0.17 0.09 17 6 0.00 -0.01 0.02 0.03 0.02 0.00 0.00 0.02 0.02 18 1 0.01 -0.55 0.23 0.29 0.10 -0.03 -0.15 -0.17 0.09 19 6 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 20 6 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.03 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1171.5803 1218.7943 1241.5481 Red. masses -- 1.1812 1.1805 2.2738 Frc consts -- 0.9553 1.0332 2.0651 IR Inten -- 0.1815 1.2629 0.3942 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.01 -0.04 0.06 -0.04 -0.01 2 1 0.19 -0.01 -0.12 0.09 -0.01 0.33 0.03 -0.04 0.07 3 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.07 -0.01 -0.02 4 1 -0.04 0.07 -0.02 0.04 -0.03 -0.01 -0.10 0.06 -0.09 5 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.07 0.01 -0.02 6 1 0.04 0.06 0.02 0.04 0.03 -0.01 -0.10 -0.06 -0.09 7 6 -0.01 0.00 0.01 0.00 -0.01 -0.04 0.06 0.04 -0.01 8 1 -0.19 -0.01 0.12 0.09 0.01 0.33 0.03 0.04 0.07 9 6 -0.09 0.00 0.00 0.00 0.06 0.02 -0.01 0.04 0.01 10 1 0.05 -0.41 0.09 0.00 0.38 -0.25 -0.02 0.09 -0.02 11 1 0.03 0.46 -0.13 -0.02 0.35 -0.21 0.04 -0.04 0.13 12 6 0.09 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.04 0.01 13 1 -0.05 -0.41 -0.09 0.00 -0.38 -0.25 -0.02 -0.09 -0.02 14 1 -0.03 0.46 0.13 -0.02 -0.35 -0.21 0.04 0.04 0.13 15 6 0.00 0.00 0.01 -0.04 0.03 0.01 0.14 0.13 0.01 16 1 0.13 -0.11 -0.04 0.02 0.02 0.01 -0.60 -0.12 -0.06 17 6 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.15 -0.13 0.01 18 1 -0.13 -0.11 0.04 0.02 -0.02 0.01 -0.61 0.12 -0.06 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.04 20 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 23 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.02 37 38 39 A A A Frequencies -- 1256.3742 1285.3089 1302.4945 Red. masses -- 1.9827 1.5839 2.7870 Frc consts -- 1.8440 1.5417 2.7858 IR Inten -- 131.1329 63.9511 178.4803 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 -0.04 0.02 -0.01 -0.09 -0.04 -0.01 2 1 -0.39 0.02 -0.05 0.36 0.01 -0.05 0.10 -0.04 0.16 3 6 -0.01 -0.04 0.01 -0.03 0.03 -0.02 -0.01 0.04 -0.02 4 1 -0.17 0.22 -0.10 0.14 -0.22 0.07 0.20 -0.30 0.12 5 6 0.02 -0.04 -0.01 0.03 0.03 0.02 0.01 0.04 0.01 6 1 0.17 0.22 0.10 -0.14 -0.22 -0.07 -0.20 -0.30 -0.12 7 6 -0.08 0.01 -0.01 0.04 0.02 0.01 0.09 -0.04 0.02 8 1 0.39 0.02 0.05 -0.36 0.01 0.05 -0.10 -0.04 -0.16 9 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.01 10 1 -0.01 -0.02 0.07 0.01 -0.02 -0.03 0.00 0.17 -0.15 11 1 -0.03 0.01 -0.06 0.01 -0.01 0.04 0.03 0.07 0.01 12 6 -0.02 0.00 -0.01 0.02 0.00 0.01 0.01 -0.02 -0.01 13 1 0.01 -0.02 -0.07 -0.01 -0.02 0.03 0.00 0.17 0.16 14 1 0.03 0.01 0.06 -0.01 -0.01 -0.04 -0.03 0.07 -0.01 15 6 -0.09 -0.02 -0.01 0.00 -0.10 -0.07 0.02 0.08 0.11 16 1 0.43 0.16 0.04 -0.01 0.49 0.17 0.10 -0.41 -0.11 17 6 0.09 -0.02 0.01 0.00 -0.10 0.07 -0.02 0.09 -0.11 18 1 -0.42 0.16 -0.04 0.01 0.49 -0.16 -0.09 -0.40 0.11 19 6 -0.04 0.07 -0.05 -0.03 0.04 -0.01 -0.11 0.10 -0.06 20 6 0.04 0.07 0.05 0.03 0.04 0.01 0.11 0.10 0.06 21 8 0.01 0.03 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 22 8 -0.01 0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 23 8 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1304.3384 1316.0487 1339.6235 Red. masses -- 6.6351 2.2251 2.6885 Frc consts -- 6.6509 2.2706 2.8426 IR Inten -- 5.8208 10.6710 2.6445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.30 -0.07 0.01 0.19 0.00 0.08 0.10 2 1 -0.12 -0.01 0.14 0.10 0.01 -0.50 0.34 0.06 -0.32 3 6 -0.02 0.00 -0.04 0.04 -0.03 -0.01 0.01 0.01 -0.01 4 1 -0.13 0.05 0.10 -0.11 0.16 -0.02 -0.08 0.12 0.00 5 6 -0.02 0.00 -0.04 -0.04 -0.03 0.01 0.01 -0.01 -0.01 6 1 -0.12 -0.04 0.11 0.11 0.16 0.02 -0.08 -0.12 0.00 7 6 -0.10 0.01 0.29 0.07 0.01 -0.19 0.00 -0.08 0.10 8 1 -0.12 0.01 0.15 -0.10 0.01 0.50 0.34 -0.06 -0.32 9 6 0.01 0.25 -0.16 -0.01 0.03 0.06 0.00 0.05 -0.06 10 1 -0.02 0.07 0.03 0.02 -0.11 0.09 0.03 -0.03 -0.06 11 1 -0.02 0.25 -0.18 0.02 -0.17 0.20 -0.03 -0.05 -0.03 12 6 0.01 -0.25 -0.16 0.01 0.03 -0.06 0.00 -0.05 -0.06 13 1 -0.02 -0.07 0.03 -0.02 -0.11 -0.09 0.03 0.03 -0.06 14 1 -0.02 -0.25 -0.18 -0.02 -0.17 -0.20 -0.03 0.05 -0.03 15 6 0.17 -0.18 -0.09 -0.02 0.00 0.07 -0.07 0.21 0.01 16 1 0.17 -0.20 -0.08 -0.22 0.01 0.05 0.31 -0.24 -0.16 17 6 0.17 0.17 -0.08 0.02 0.00 -0.07 -0.07 -0.21 0.01 18 1 0.17 0.21 -0.08 0.22 0.01 -0.05 0.31 0.24 -0.16 19 6 0.01 -0.01 0.02 -0.02 0.02 -0.01 -0.03 0.01 -0.02 20 6 0.01 0.01 0.02 0.02 0.02 0.01 -0.03 -0.01 -0.02 21 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.07 0.00 -0.04 0.00 -0.03 0.00 0.06 0.00 0.03 43 44 45 A A A Frequencies -- 1354.6683 1362.6428 1390.3545 Red. masses -- 2.7586 3.3034 1.9365 Frc consts -- 2.9827 3.6139 2.2056 IR Inten -- 3.0948 64.0771 23.6255 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.03 -0.01 0.02 0.02 -0.10 0.07 0.05 0.04 2 1 -0.31 0.03 0.23 -0.06 0.01 -0.03 -0.07 0.04 0.00 3 6 -0.06 0.01 -0.02 0.10 -0.05 0.05 0.00 -0.01 -0.01 4 1 -0.14 0.17 -0.11 -0.13 0.29 -0.07 -0.06 0.09 -0.03 5 6 -0.06 -0.01 -0.02 -0.10 -0.05 -0.05 0.00 -0.01 0.01 6 1 -0.14 -0.17 -0.11 0.14 0.29 0.07 0.07 0.09 0.03 7 6 0.20 -0.03 -0.01 -0.02 0.02 0.10 -0.08 0.04 -0.04 8 1 -0.31 -0.03 0.23 0.06 0.01 0.03 0.07 0.04 0.01 9 6 -0.03 0.13 -0.05 0.00 0.07 -0.13 0.02 -0.09 0.07 10 1 -0.03 0.00 0.06 -0.01 -0.29 0.21 -0.18 0.38 0.06 11 1 0.10 -0.22 0.36 0.02 -0.29 0.18 0.15 0.42 -0.05 12 6 -0.03 -0.13 -0.05 0.00 0.08 0.13 -0.02 -0.10 -0.07 13 1 -0.03 0.00 0.06 0.01 -0.29 -0.21 0.17 0.38 -0.05 14 1 0.10 0.22 0.36 -0.02 -0.30 -0.18 -0.15 0.43 0.06 15 6 -0.11 -0.03 0.02 0.21 -0.01 -0.01 0.12 -0.02 -0.01 16 1 0.12 0.06 0.04 -0.19 -0.01 0.01 -0.22 0.08 0.04 17 6 -0.11 0.03 0.02 -0.21 -0.01 0.01 -0.12 -0.02 0.01 18 1 0.12 -0.06 0.04 0.18 0.00 -0.01 0.22 0.08 -0.04 19 6 0.01 0.00 0.00 -0.09 0.06 -0.02 -0.03 0.02 -0.01 20 6 0.01 0.00 0.00 0.09 0.06 0.02 0.03 0.02 0.00 21 8 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 22 8 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 23 8 0.01 0.00 0.01 0.00 -0.06 0.00 0.00 -0.02 0.00 46 47 48 A A A Frequencies -- 1391.5173 1404.2652 1417.5366 Red. masses -- 2.2343 1.5576 1.2124 Frc consts -- 2.5490 1.8097 1.4354 IR Inten -- 5.3133 0.0601 12.4293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 -0.11 -0.08 0.02 -0.03 0.00 0.00 -0.02 2 1 0.18 0.04 0.31 0.08 0.02 0.06 -0.01 0.00 0.08 3 6 0.07 0.01 0.04 0.05 -0.03 0.03 0.00 0.00 0.00 4 1 0.11 -0.05 0.04 -0.03 0.09 -0.02 0.00 0.00 0.00 5 6 0.07 -0.01 0.04 -0.05 -0.03 -0.03 -0.01 0.00 0.00 6 1 0.11 0.04 0.04 0.03 0.09 0.02 0.00 0.01 0.00 7 6 -0.11 -0.06 -0.10 0.08 0.02 0.03 0.00 0.00 -0.01 8 1 0.18 -0.04 0.31 -0.08 0.02 -0.06 -0.01 0.00 0.08 9 6 0.01 0.12 -0.03 -0.02 -0.04 -0.07 0.00 0.06 0.05 10 1 -0.09 -0.20 0.41 -0.27 0.21 0.29 0.30 -0.28 -0.29 11 1 0.10 -0.10 0.25 0.33 0.17 0.33 -0.32 -0.29 -0.23 12 6 0.01 -0.12 -0.03 0.02 -0.04 0.07 0.00 -0.07 0.05 13 1 -0.10 0.18 0.41 0.27 0.20 -0.29 0.29 0.29 -0.28 14 1 0.11 0.08 0.24 -0.33 0.17 -0.33 -0.31 0.29 -0.23 15 6 0.03 0.02 0.02 -0.07 0.00 0.00 0.02 -0.01 0.00 16 1 -0.05 0.03 0.02 0.11 0.00 -0.01 -0.01 0.03 0.01 17 6 0.03 -0.02 0.02 0.07 0.00 0.00 0.02 0.01 0.00 18 1 -0.06 -0.03 0.03 -0.11 0.00 0.01 -0.01 -0.02 0.01 19 6 -0.05 0.03 -0.03 0.02 -0.01 0.00 -0.03 0.02 -0.01 20 6 -0.05 -0.03 -0.03 -0.02 -0.01 0.00 -0.03 -0.02 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 0.00 0.02 0.00 0.01 0.00 0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1418.8528 1419.4538 1812.2603 Red. masses -- 2.1979 6.9851 8.4139 Frc consts -- 2.6069 8.2921 16.2812 IR Inten -- 2.2783 136.8101 0.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.06 0.06 -0.08 0.06 -0.06 0.01 -0.05 0.01 2 1 -0.11 -0.05 -0.07 0.18 0.04 0.07 0.19 -0.01 0.10 3 6 -0.13 0.07 -0.07 0.06 0.01 0.02 -0.05 0.58 -0.03 4 1 0.12 -0.28 0.06 0.06 0.00 0.04 0.28 0.13 0.14 5 6 0.13 0.07 0.07 0.05 -0.01 0.02 -0.05 -0.57 -0.03 6 1 -0.11 -0.28 -0.06 0.07 0.02 0.04 0.28 -0.13 0.14 7 6 -0.12 -0.06 -0.06 -0.07 -0.06 -0.05 0.01 0.05 0.01 8 1 0.11 -0.05 0.08 0.17 -0.04 0.07 0.19 0.01 0.10 9 6 0.01 0.03 -0.08 0.01 0.07 0.02 0.00 -0.01 0.01 10 1 -0.17 -0.13 0.41 0.11 -0.24 0.03 0.01 0.01 -0.02 11 1 0.17 -0.06 0.25 -0.13 -0.18 -0.04 0.00 0.01 -0.01 12 6 -0.01 0.03 0.08 0.01 -0.08 0.01 0.00 0.01 0.01 13 1 0.19 -0.11 -0.43 0.10 0.25 0.06 0.01 -0.01 -0.02 14 1 -0.19 -0.04 -0.27 -0.12 0.19 -0.02 0.00 -0.01 -0.01 15 6 0.02 0.02 0.01 -0.12 0.05 -0.04 0.01 -0.01 0.00 16 1 -0.05 -0.05 -0.01 -0.14 -0.21 -0.11 0.00 0.01 0.00 17 6 -0.02 0.01 -0.01 -0.12 -0.05 -0.04 0.01 0.01 0.00 18 1 0.04 -0.04 0.01 -0.14 0.21 -0.11 0.00 -0.01 0.00 19 6 0.01 0.00 0.00 0.33 -0.21 0.15 0.00 0.00 0.00 20 6 0.00 0.00 0.01 0.33 0.21 0.15 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.26 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2096.2624 2172.9041 3022.2952 Red. masses -- 13.1952 13.0431 1.0901 Frc consts -- 34.1632 36.2838 5.8664 IR Inten -- 552.7823 100.6765 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.44 0.19 0.24 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.16 -0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.44 0.19 -0.24 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.16 0.25 15 6 -0.04 -0.04 -0.02 -0.06 0.00 -0.03 0.00 0.00 0.00 16 1 -0.01 0.01 0.04 0.00 0.02 0.01 0.00 0.00 -0.01 17 6 0.04 -0.04 0.02 -0.06 0.00 -0.03 0.00 0.00 0.00 18 1 0.01 0.01 -0.04 0.00 -0.02 0.01 0.00 0.00 0.01 19 6 0.30 0.48 0.14 0.26 0.53 0.12 0.00 0.00 0.00 20 6 -0.30 0.48 -0.14 0.26 -0.53 0.12 0.00 0.00 0.00 21 8 -0.17 -0.34 -0.08 -0.16 -0.32 -0.07 0.00 0.00 0.00 22 8 0.17 -0.34 0.08 -0.16 0.32 -0.07 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3044.5470 3056.5921 3064.4516 Red. masses -- 1.0968 1.0724 1.0727 Frc consts -- 5.9900 5.9030 5.9351 IR Inten -- 9.4195 9.6486 55.2329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 9 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.45 0.20 0.25 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.32 -0.16 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 12 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.45 -0.20 0.25 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 0.32 0.16 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 16 1 0.00 0.01 -0.02 0.02 -0.25 0.66 0.02 -0.25 0.65 17 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 18 1 0.00 -0.01 -0.02 -0.02 -0.25 -0.65 0.02 0.26 0.66 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3085.2110 3086.3955 3102.6425 Red. masses -- 1.0737 1.0745 1.0483 Frc consts -- 6.0216 6.0303 5.9457 IR Inten -- 34.6632 1.3075 5.7765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 2 1 0.02 0.70 0.01 0.02 0.70 0.01 0.00 0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 7 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.01 0.00 8 1 -0.02 0.71 -0.01 0.02 -0.69 0.01 0.00 -0.08 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 10 1 -0.02 -0.01 -0.01 0.04 0.02 0.02 -0.37 -0.14 -0.17 11 1 0.02 -0.01 -0.01 -0.05 0.02 0.03 0.43 -0.18 -0.28 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 13 1 0.02 -0.01 0.01 0.04 -0.02 0.02 -0.37 0.14 -0.17 14 1 -0.02 -0.01 0.01 -0.05 -0.02 0.03 0.44 0.19 -0.28 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.02 0.00 -0.02 0.05 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.02 0.00 0.02 0.05 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3105.0618 3223.1712 3235.3895 Red. masses -- 1.0514 1.0778 1.0914 Frc consts -- 5.9724 6.5972 6.7310 IR Inten -- 3.4635 45.5316 37.4962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.02 -0.04 -0.04 -0.02 4 1 0.00 0.00 0.00 -0.51 -0.42 -0.25 0.51 0.42 0.25 5 6 0.00 0.00 0.00 -0.04 0.04 -0.02 -0.04 0.04 -0.02 6 1 0.00 0.00 0.00 0.51 -0.42 0.25 0.51 -0.42 0.25 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 9 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.39 0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.43 0.18 0.28 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.39 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.43 0.18 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.319211998.204482676.10934 X 0.99999 -0.00001 -0.00423 Y 0.00001 1.00000 0.00000 Z 0.00423 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06221 0.04335 0.03237 Rotational constants (GHZ): 1.29621 0.90318 0.67439 Zero-point vibrational energy 503073.4 (Joules/Mol) 120.23742 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.73 213.87 242.88 281.82 384.49 (Kelvin) 493.99 556.05 582.49 649.07 725.64 842.65 905.62 937.55 939.09 996.07 1055.39 1158.40 1188.89 1228.16 1382.61 1398.04 1429.90 1468.78 1480.47 1491.88 1558.69 1564.04 1613.97 1618.25 1628.56 1652.89 1661.53 1679.43 1685.64 1753.57 1786.31 1807.64 1849.27 1874.00 1876.65 1893.50 1927.42 1949.06 1960.54 2000.41 2002.08 2020.42 2039.52 2041.41 2042.27 2607.44 3016.05 3126.32 4348.40 4380.42 4397.75 4409.06 4438.93 4440.63 4464.01 4467.49 4637.42 4655.00 Zero-point correction= 0.191611 (Hartree/Particle) Thermal correction to Energy= 0.200589 Thermal correction to Enthalpy= 0.201533 Thermal correction to Gibbs Free Energy= 0.157023 Sum of electronic and zero-point Energies= 0.031701 Sum of electronic and thermal Energies= 0.040680 Sum of electronic and thermal Enthalpies= 0.041624 Sum of electronic and thermal Free Energies= -0.002886 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.871 36.457 93.678 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.388 Vibrational 124.094 30.495 21.852 Vibration 1 0.598 1.968 4.134 Vibration 2 0.618 1.904 2.689 Vibration 3 0.625 1.881 2.449 Vibration 4 0.636 1.846 2.172 Vibration 5 0.672 1.733 1.614 Vibration 6 0.722 1.589 1.197 Vibration 7 0.755 1.499 1.014 Vibration 8 0.770 1.460 0.945 Vibration 9 0.810 1.358 0.792 Vibration 10 0.860 1.240 0.647 Vibration 11 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.594804D-72 -72.225626 -166.305649 Total V=0 0.810794D+16 15.908911 36.631621 Vib (Bot) 0.652035D-86 -86.185729 -198.449975 Vib (Bot) 1 0.291675D+01 0.464899 1.070470 Vib (Bot) 2 0.136463D+01 0.135013 0.310880 Vib (Bot) 3 0.119425D+01 0.077095 0.177518 Vib (Bot) 4 0.101958D+01 0.008422 0.019393 Vib (Bot) 5 0.724196D+00 -0.140144 -0.322693 Vib (Bot) 6 0.539677D+00 -0.267866 -0.616785 Vib (Bot) 7 0.465701D+00 -0.331893 -0.764212 Vib (Bot) 8 0.438680D+00 -0.357852 -0.823985 Vib (Bot) 9 0.379784D+00 -0.420463 -0.968152 Vib (Bot) 10 0.324615D+00 -0.488631 -1.125115 Vib (Bot) 11 0.258704D+00 -0.587196 -1.352069 Vib (V=0) 0.888807D+02 1.948807 4.487295 Vib (V=0) 1 0.345930D+01 0.538988 1.241065 Vib (V=0) 2 0.195334D+01 0.290778 0.669542 Vib (V=0) 3 0.179469D+01 0.253990 0.584835 Vib (V=0) 4 0.163558D+01 0.213672 0.491999 Vib (V=0) 5 0.138003D+01 0.139890 0.322108 Vib (V=0) 6 0.123570D+01 0.091912 0.211636 Vib (V=0) 7 0.118328D+01 0.073089 0.168294 Vib (V=0) 8 0.116516D+01 0.066386 0.152860 Vib (V=0) 9 0.112788D+01 0.052264 0.120342 Vib (V=0) 10 0.109613D+01 0.039863 0.091789 Vib (V=0) 11 0.106296D+01 0.026518 0.061061 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.976760D+06 5.989788 13.791996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048689 0.000012769 0.000003284 2 1 0.000010610 0.000001701 0.000004794 3 6 0.000016841 -0.000011989 -0.000019617 4 1 0.000000841 -0.000000360 0.000003152 5 6 0.000008155 0.000012354 -0.000015978 6 1 0.000000232 0.000000366 0.000003371 7 6 0.000005669 -0.000010991 0.000014160 8 1 -0.000002212 -0.000000527 -0.000003647 9 6 -0.000012606 0.000002537 0.000001600 10 1 -0.000003094 0.000002082 -0.000004457 11 1 0.000000428 0.000000089 -0.000000563 12 6 -0.000003842 -0.000000824 0.000000663 13 1 0.000005967 -0.000005015 0.000006918 14 1 0.000000672 -0.000000198 -0.000001183 15 6 -0.000003234 0.000038604 -0.000003546 16 1 -0.000002550 -0.000002640 0.000004611 17 6 0.000043452 -0.000036876 0.000015833 18 1 -0.000008924 -0.000002598 -0.000000390 19 6 -0.000005311 0.000002395 -0.000001898 20 6 -0.000009523 0.000002568 -0.000016300 21 8 -0.000004119 -0.000003979 -0.000001874 22 8 -0.000005221 0.000007349 -0.000004448 23 8 0.000016458 -0.000006817 0.000015515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048689 RMS 0.000012581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022983 RMS 0.000004544 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 --- 0.00244 0.00530 0.00692 0.01100 0.01458 Eigenvalues --- 0.01500 0.02008 0.02525 0.02532 0.02891 Eigenvalues --- 0.03143 0.03669 0.03762 0.03903 0.04056 Eigenvalues --- 0.04177 0.04290 0.04446 0.04686 0.04782 Eigenvalues --- 0.05091 0.05431 0.06865 0.07222 0.07348 Eigenvalues --- 0.07955 0.08335 0.08605 0.09090 0.10255 Eigenvalues --- 0.10473 0.10829 0.11612 0.14191 0.16822 Eigenvalues --- 0.17293 0.19692 0.21970 0.27938 0.29770 Eigenvalues --- 0.29985 0.31494 0.31727 0.32138 0.32298 Eigenvalues --- 0.32395 0.33303 0.33682 0.35093 0.35807 Eigenvalues --- 0.36030 0.36478 0.37454 0.37507 0.39255 Eigenvalues --- 0.40587 0.42230 0.42618 0.52020 0.58076 Eigenvalues --- 0.70473 1.18750 1.19675 Angle between quadratic step and forces= 64.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022260 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 R2 2.84277 0.00002 0.00000 0.00009 0.00009 2.84286 R3 2.90092 0.00001 0.00000 0.00001 0.00001 2.90093 R4 2.90290 -0.00001 0.00000 -0.00008 -0.00008 2.90282 R5 2.06573 0.00000 0.00000 -0.00001 -0.00001 2.06572 R6 2.53994 -0.00001 0.00000 -0.00001 -0.00001 2.53992 R7 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R8 2.84283 0.00001 0.00000 0.00003 0.00003 2.84286 R9 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 R10 2.90094 0.00000 0.00000 -0.00001 -0.00001 2.90093 R11 2.90279 0.00000 0.00000 0.00003 0.00003 2.90282 R12 2.11775 0.00000 0.00000 0.00001 0.00001 2.11776 R13 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 R14 2.88260 0.00000 0.00000 -0.00001 -0.00001 2.88260 R15 2.11777 0.00000 0.00000 -0.00002 -0.00002 2.11776 R16 2.11492 0.00000 0.00000 0.00001 0.00001 2.11493 R17 2.11835 0.00000 0.00000 -0.00001 -0.00001 2.11834 R18 2.92786 -0.00002 0.00000 -0.00010 -0.00010 2.92776 R19 2.85524 0.00000 0.00000 0.00003 0.00003 2.85527 R20 2.11833 0.00000 0.00000 0.00001 0.00001 2.11834 R21 2.85524 0.00000 0.00000 0.00003 0.00003 2.85527 R22 2.30524 0.00000 0.00000 0.00000 0.00000 2.30525 R23 2.64274 -0.00001 0.00000 -0.00001 -0.00001 2.64272 R24 2.30525 0.00001 0.00000 0.00000 0.00000 2.30525 R25 2.64272 0.00000 0.00000 0.00000 0.00000 2.64272 A1 1.96600 0.00000 0.00000 -0.00007 -0.00007 1.96592 A2 1.93538 0.00000 0.00000 -0.00003 -0.00003 1.93535 A3 1.92587 0.00001 0.00000 0.00014 0.00014 1.92602 A4 1.87580 0.00000 0.00000 -0.00005 -0.00005 1.87575 A5 1.86139 0.00000 0.00000 -0.00009 -0.00009 1.86130 A6 1.89638 0.00000 0.00000 0.00009 0.00009 1.89647 A7 2.08850 0.00000 0.00000 -0.00001 -0.00001 2.08849 A8 1.99372 0.00000 0.00000 -0.00002 -0.00002 1.99370 A9 2.20090 0.00000 0.00000 0.00003 0.00003 2.20093 A10 2.20093 0.00000 0.00000 0.00000 0.00000 2.20093 A11 1.99367 0.00000 0.00000 0.00003 0.00003 1.99370 A12 2.08852 0.00000 0.00000 -0.00003 -0.00003 2.08849 A13 1.96593 0.00000 0.00000 0.00000 0.00000 1.96592 A14 1.87567 0.00001 0.00000 0.00008 0.00008 1.87575 A15 1.86129 0.00000 0.00000 0.00001 0.00001 1.86130 A16 1.93530 0.00000 0.00000 0.00005 0.00005 1.93535 A17 1.92603 0.00000 0.00000 -0.00002 -0.00002 1.92602 A18 1.89660 -0.00001 0.00000 -0.00013 -0.00013 1.89647 A19 1.90800 0.00000 0.00000 -0.00003 -0.00003 1.90797 A20 1.90333 0.00000 0.00000 0.00003 0.00003 1.90336 A21 1.92105 0.00000 0.00000 -0.00001 -0.00001 1.92104 A22 1.87797 0.00000 0.00000 0.00003 0.00003 1.87800 A23 1.92711 0.00000 0.00000 -0.00002 -0.00002 1.92709 A24 1.92569 0.00000 0.00000 0.00001 0.00001 1.92569 A25 1.92102 0.00000 0.00000 0.00002 0.00002 1.92104 A26 1.90787 0.00001 0.00000 0.00009 0.00009 1.90797 A27 1.90342 0.00000 0.00000 -0.00005 -0.00005 1.90336 A28 1.92713 0.00000 0.00000 -0.00003 -0.00003 1.92709 A29 1.92571 0.00000 0.00000 -0.00001 -0.00001 1.92569 A30 1.87801 0.00000 0.00000 -0.00001 -0.00001 1.87800 A31 1.91463 0.00000 0.00000 0.00001 0.00001 1.91463 A32 1.91254 0.00000 0.00000 0.00000 0.00000 1.91254 A33 1.97558 0.00000 0.00000 -0.00005 -0.00005 1.97553 A34 1.94213 0.00000 0.00000 0.00006 0.00006 1.94219 A35 1.90059 0.00000 0.00000 -0.00003 -0.00003 1.90056 A36 1.81705 0.00000 0.00000 0.00002 0.00002 1.81707 A37 1.91248 0.00001 0.00000 0.00006 0.00006 1.91254 A38 1.91458 0.00001 0.00000 0.00005 0.00005 1.91463 A39 1.97553 0.00000 0.00000 0.00000 0.00000 1.97553 A40 1.94222 -0.00001 0.00000 -0.00003 -0.00003 1.94219 A41 1.81706 0.00000 0.00000 0.00001 0.00001 1.81707 A42 1.90066 0.00000 0.00000 -0.00010 -0.00010 1.90056 A43 2.32526 0.00000 0.00000 0.00001 0.00001 2.32526 A44 1.93843 0.00000 0.00000 -0.00001 -0.00001 1.93841 A45 2.01935 0.00000 0.00000 0.00001 0.00001 2.01936 A46 2.32527 0.00000 0.00000 0.00000 0.00000 2.32526 A47 1.93843 0.00000 0.00000 -0.00001 -0.00001 1.93841 A48 2.01935 0.00000 0.00000 0.00002 0.00002 2.01936 A49 1.91351 0.00000 0.00000 0.00001 0.00001 1.91352 D1 0.01210 0.00000 0.00000 -0.00003 -0.00003 0.01207 D2 -3.14135 0.00000 0.00000 -0.00010 -0.00010 -3.14145 D3 -2.12482 0.00000 0.00000 0.00009 0.00009 -2.12473 D4 1.00492 0.00000 0.00000 0.00002 0.00002 1.00494 D5 2.12733 0.00000 0.00000 0.00005 0.00005 2.12738 D6 -1.02612 0.00000 0.00000 -0.00002 -0.00002 -1.02614 D7 -3.11617 0.00000 0.00000 -0.00002 -0.00002 -3.11619 D8 1.04757 0.00000 0.00000 -0.00005 -0.00005 1.04752 D9 -1.00132 0.00000 0.00000 -0.00006 -0.00006 -1.00138 D10 -0.96041 0.00000 0.00000 -0.00016 -0.00016 -0.96057 D11 -3.07986 0.00000 0.00000 -0.00019 -0.00019 -3.08005 D12 1.15444 0.00000 0.00000 -0.00020 -0.00020 1.15424 D13 1.04750 0.00000 0.00000 -0.00024 -0.00024 1.04726 D14 -1.07195 0.00000 0.00000 -0.00027 -0.00027 -1.07222 D15 -3.12083 0.00000 0.00000 -0.00028 -0.00028 -3.12111 D16 3.11563 0.00000 0.00000 0.00012 0.00012 3.11576 D17 0.97860 0.00000 0.00000 0.00009 0.00009 0.97869 D18 -1.14803 0.00000 0.00000 0.00018 0.00018 -1.14784 D19 0.97504 0.00000 0.00000 0.00018 0.00018 0.97522 D20 -1.16200 0.00000 0.00000 0.00015 0.00015 -1.16185 D21 2.99456 0.00001 0.00000 0.00024 0.00024 2.99480 D22 -1.04222 0.00000 0.00000 0.00024 0.00024 -1.04198 D23 3.10393 0.00000 0.00000 0.00020 0.00020 3.10413 D24 0.97731 0.00001 0.00000 0.00029 0.00029 0.97760 D25 -3.12884 0.00000 0.00000 0.00008 0.00008 -3.12877 D26 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.12886 0.00000 0.00000 -0.00009 -0.00009 3.12877 D29 3.14150 0.00000 0.00000 -0.00006 -0.00006 3.14145 D30 -1.00500 0.00000 0.00000 0.00006 0.00006 -1.00494 D31 1.02618 0.00000 0.00000 -0.00004 -0.00004 1.02614 D32 -0.01193 0.00000 0.00000 -0.00014 -0.00014 -0.01207 D33 2.12475 0.00000 0.00000 -0.00002 -0.00002 2.12473 D34 -2.12725 0.00000 0.00000 -0.00013 -0.00013 -2.12738 D35 3.08030 0.00000 0.00000 -0.00025 -0.00025 3.08005 D36 -1.15403 0.00000 0.00000 -0.00022 -0.00022 -1.15424 D37 0.96076 0.00000 0.00000 -0.00019 -0.00019 0.96057 D38 -1.04735 0.00000 0.00000 -0.00017 -0.00017 -1.04752 D39 1.00151 0.00000 0.00000 -0.00014 -0.00014 1.00138 D40 3.11630 0.00000 0.00000 -0.00011 -0.00011 3.11619 D41 1.07246 0.00000 0.00000 -0.00024 -0.00024 1.07222 D42 3.12132 0.00000 0.00000 -0.00021 -0.00021 3.12111 D43 -1.04708 0.00000 0.00000 -0.00019 -0.00019 -1.04726 D44 1.16160 0.00000 0.00000 0.00025 0.00025 1.16185 D45 -0.97539 0.00000 0.00000 0.00017 0.00017 -0.97522 D46 -2.99498 0.00000 0.00000 0.00018 0.00018 -2.99480 D47 -0.97895 0.00000 0.00000 0.00026 0.00026 -0.97869 D48 -3.11594 0.00000 0.00000 0.00018 0.00018 -3.11576 D49 1.14766 0.00000 0.00000 0.00019 0.00019 1.14784 D50 -3.10442 0.00000 0.00000 0.00029 0.00029 -3.10413 D51 1.04177 0.00000 0.00000 0.00021 0.00021 1.04198 D52 -0.97782 0.00000 0.00000 0.00021 0.00021 -0.97760 D53 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D54 2.10768 0.00001 0.00000 0.00035 0.00035 2.10803 D55 -2.10169 0.00000 0.00000 0.00030 0.00030 -2.10139 D56 -2.10833 0.00000 0.00000 0.00030 0.00030 -2.10803 D57 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D58 2.07340 0.00000 0.00000 0.00036 0.00036 2.07376 D59 2.10112 0.00000 0.00000 0.00027 0.00027 2.10139 D60 -2.07414 0.00000 0.00000 0.00038 0.00038 -2.07376 D61 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D62 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D63 2.12073 0.00000 0.00000 -0.00015 -0.00015 2.12058 D64 -2.11779 0.00000 0.00000 -0.00028 -0.00028 -2.11806 D65 -2.12029 0.00000 0.00000 -0.00029 -0.00029 -2.12058 D66 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D67 2.04487 0.00000 0.00000 -0.00033 -0.00033 2.04454 D68 2.11835 -0.00001 0.00000 -0.00028 -0.00028 2.11806 D69 -2.04435 0.00000 0.00000 -0.00020 -0.00020 -2.04454 D70 0.00033 -0.00001 0.00000 -0.00033 -0.00033 0.00000 D71 -1.07206 0.00000 0.00000 -0.00013 -0.00013 -1.07219 D72 2.08914 0.00000 0.00000 -0.00011 -0.00011 2.08903 D73 1.06239 0.00000 0.00000 -0.00018 -0.00018 1.06221 D74 -2.05960 0.00000 0.00000 -0.00015 -0.00015 -2.05976 D75 3.13554 0.00000 0.00000 -0.00011 -0.00011 3.13543 D76 0.01355 0.00000 0.00000 -0.00009 -0.00009 0.01346 D77 1.07157 0.00000 0.00000 0.00062 0.00062 1.07219 D78 -2.08961 0.00000 0.00000 0.00058 0.00058 -2.08903 D79 -3.13613 0.00001 0.00000 0.00070 0.00070 -3.13543 D80 -0.01412 0.00001 0.00000 0.00066 0.00066 -0.01346 D81 -1.06283 0.00000 0.00000 0.00063 0.00063 -1.06221 D82 2.05917 0.00000 0.00000 0.00058 0.00058 2.05976 D83 -0.02318 0.00001 0.00000 0.00051 0.00051 -0.02266 D84 3.13427 0.00001 0.00000 0.00053 0.00053 3.13480 D85 0.02341 -0.00001 0.00000 -0.00074 -0.00074 0.02266 D86 -3.13402 -0.00001 0.00000 -0.00078 -0.00078 -3.13480 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001746 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-3.396818D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1181 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5043 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5351 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5361 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0931 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3441 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5044 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1181 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5351 -DE/DX = 0.0 ! ! R11 R(7,15) 1.5361 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1207 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1192 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5254 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1207 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1192 -DE/DX = 0.0 ! ! R17 R(15,16) 1.121 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5494 -DE/DX = 0.0 ! ! R19 R(15,19) 1.5109 -DE/DX = 0.0 ! ! R20 R(17,18) 1.121 -DE/DX = 0.0 ! ! R21 R(17,20) 1.5109 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2199 -DE/DX = 0.0 ! ! R23 R(19,23) 1.3985 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2199 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3985 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.6433 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.8892 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3444 -DE/DX = 0.0 ! ! A4 A(3,1,12) 107.4753 -DE/DX = 0.0 ! ! A5 A(3,1,17) 106.6498 -DE/DX = 0.0 ! ! A6 A(12,1,17) 108.6545 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.6621 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.2318 -DE/DX = 0.0 ! ! A9 A(4,3,5) 126.1022 -DE/DX = 0.0 ! ! A10 A(3,5,6) 126.1038 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.2289 -DE/DX = 0.0 ! ! A12 A(6,5,7) 119.6634 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.6395 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.4679 -DE/DX = 0.0 ! ! A15 A(5,7,15) 106.6441 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.8845 -DE/DX = 0.0 ! ! A17 A(8,7,15) 110.3536 -DE/DX = 0.0 ! ! A18 A(9,7,15) 108.6672 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.3203 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.053 -DE/DX = 0.0 ! ! A21 A(7,9,12) 110.068 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.5997 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4154 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3336 -DE/DX = 0.0 ! ! A25 A(1,12,9) 110.0662 -DE/DX = 0.0 ! ! A26 A(1,12,13) 109.3132 -DE/DX = 0.0 ! ! A27 A(1,12,14) 109.0577 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.4162 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.335 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.6021 -DE/DX = 0.0 ! ! A31 A(7,15,16) 109.7 -DE/DX = 0.0 ! ! A32 A(7,15,17) 109.5802 -DE/DX = 0.0 ! ! A33 A(7,15,19) 113.1922 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.2757 -DE/DX = 0.0 ! ! A35 A(16,15,19) 108.8959 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.1095 -DE/DX = 0.0 ! ! A37 A(1,17,15) 109.5769 -DE/DX = 0.0 ! ! A38 A(1,17,18) 109.6973 -DE/DX = 0.0 ! ! A39 A(1,17,20) 113.1893 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.2809 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.1097 -DE/DX = 0.0 ! ! A42 A(18,17,20) 108.8999 -DE/DX = 0.0 ! ! A43 A(15,19,21) 133.2275 -DE/DX = 0.0 ! ! A44 A(15,19,23) 111.0637 -DE/DX = 0.0 ! ! A45 A(21,19,23) 115.7005 -DE/DX = 0.0 ! ! A46 A(17,20,22) 133.228 -DE/DX = 0.0 ! ! A47 A(17,20,23) 111.0637 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.7 -DE/DX = 0.0 ! ! A49 A(19,23,20) 109.6362 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.6932 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.986 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -121.7432 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 57.5776 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 121.887 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -58.7922 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) -178.5431 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 60.0213 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -57.3712 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -55.0272 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -176.4628 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 66.1447 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 60.0174 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -61.4181 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -178.8107 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) 178.5127 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) 56.0695 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) -65.777 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 55.8656 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) -66.5776 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) 171.5759 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -59.7147 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 177.8421 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) 55.9956 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -179.2695 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0009 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 179.2704 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 179.9949 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -57.5822 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 58.7959 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -0.6835 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 121.7394 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -121.8825 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 176.488 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -66.1209 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 55.0476 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -60.0087 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 57.3824 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 178.5508 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 61.4475 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 178.8386 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -59.993 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) 66.5549 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -55.8858 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) -171.5997 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) -56.0894 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -178.5301 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) 65.756 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -177.8701 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 59.6892 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) -56.0247 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) -0.0137 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 120.7614 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.4181 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -120.7984 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0233 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.7971 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 120.3854 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.8396 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0191 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0136 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) 121.5087 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) -121.3402 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) -121.4837 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0113 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 117.1624 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) 121.3725 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -117.1325 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0186 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) -61.4245 -DE/DX = 0.0 ! ! D72 D(7,15,19,23) 119.6988 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 60.8703 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) -118.0065 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 179.6533 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 0.7766 -DE/DX = 0.0 ! ! D77 D(1,17,20,22) 61.3962 -DE/DX = 0.0 ! ! D78 D(1,17,20,23) -119.7258 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) -179.6869 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) -0.809 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) -60.8959 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) 117.982 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) -1.3279 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 179.5804 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) 1.3411 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -179.5662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RAM1|ZDO|C10H10O3|HW2413|30-Nov-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,1.0852734022,1.2711808103,-0.0669932986|H,1. 1291035054,2.3884417093,-0.0736696428|C,2.2905541628,0.6404488588,-0.7 092378366|H,3.087122454,1.2756952528,-1.1053245305|C,2.2707029737,-0.7 034485125,-0.7188091906|H,3.0482270792,-1.3562615663,-1.1240598282|C,1 .0471198239,-1.3073328193,-0.0853468285|H,1.0580249997,-2.4251968186,- 0.1078069413|C,0.9722940604,-0.7896801675,1.3579150991|H,0.0350796318, -1.1703355947,1.8402214234|H,1.839767873,-1.1954691333,1.9370305968|C, 0.9946588018,0.7355245392,1.3687644539|H,0.0687031196,1.1366198908,1.8 562560764|H,1.8733296791,1.1074510074,1.953694559|C,-0.1626137299,-0.7 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 15:43:30 2015.