Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUT ED\subs TS guess.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=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; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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 -1.15157 -0.03937 0. C 0.26463 -0.20092 0.27438 C -0.68361 2.42267 0.27446 C -1.66931 1.39287 0.00078 H -1.52487 -0.58607 -0.9032 H -2.30702 1.57509 -0.9015 C 0.98319 0.85409 -1.51744 H 0.63269 0.31463 -2.43403 C 0.54255 2.07064 -1.51791 H -0.07275 2.25997 -2.43418 H -1.0647 3.47692 0.2745 H 0.6457 -1.25517 0.27438 C 0.35608 2.12502 1.24265 H 1.21248 2.84643 1.2555 H -0.25788 2.31578 2.15952 C 0.87327 0.69257 1.24298 H 1.99298 0.68462 1.25689 H 0.52195 0.15374 2.15961 C 1.53165 3.11762 -1.26362 C 2.44207 0.99132 -1.13203 O 2.56584 2.30492 -0.58062 O 1.55725 4.35297 -1.98344 O 3.40297 0.01837 -1.55027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4516 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4515 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4515 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4515 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.2939 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.5152 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4626 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1198 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1198 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1198 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1198 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4821 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.43 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.43 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.8648 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.0466 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.3925 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 115.8699 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 117.8219 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.8745 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 96.3926 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.8713 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 96.393 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 115.8712 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 117.8193 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.8752 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 96.396 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.8695 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.8765 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 115.0361 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4757 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.8738 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 98.67 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 110.2461 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 123.5875 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.0536 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.8741 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4711 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 96.9339 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 110.266 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 116.2754 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 113.1304 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 115.0449 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 96.8046 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 115.8656 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.4666 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.2564 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.2576 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 115.8762 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 115.0362 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 96.8038 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.2578 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.2562 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.4643 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 99.1774 calculate D2E/DX2 analytically ! ! A44 A(9,19,22) 122.8874 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 133.8841 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 105.3447 calculate D2E/DX2 analytically ! ! A47 A(7,20,23) 120.7285 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 132.8144 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 105.4039 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.2777 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.9677 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 36.4303 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 66.3577 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -49.3969 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 167.0658 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0591 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 132.931 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -132.8169 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -61.7407 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 59.4664 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 167.9065 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 58.7478 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.9548 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -71.605 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 179.2379 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.555 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 48.8851 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -36.4894 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -167.1288 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 79.9596 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 64.2186 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -66.4208 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -179.3324 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 179.9737 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 49.3344 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -63.5772 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.2136 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -66.4234 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.9697 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 49.3327 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -36.4982 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) -167.1351 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -59.5551 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 61.6739 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 179.2366 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.9544 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -58.8166 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 58.7461 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.4643 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -179.3067 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -61.744 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 167.0747 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -80.0078 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 36.4393 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 66.3647 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 179.2823 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -64.2706 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -49.3926 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 63.525 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 179.972 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0608 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -120.6898 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 108.822 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 120.8043 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0536 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -130.4345 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -104.7555 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 134.4938 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 4.0057 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -96.9183 calculate D2E/DX2 analytically ! ! D63 D(2,7,20,23) 93.6692 calculate D2E/DX2 analytically ! ! D64 D(8,7,20,21) 142.6761 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,23) -26.7364 calculate D2E/DX2 analytically ! ! D66 D(9,7,20,21) 16.2019 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,23) -153.2106 calculate D2E/DX2 analytically ! ! D68 D(3,9,19,21) 94.7967 calculate D2E/DX2 analytically ! ! D69 D(3,9,19,22) -105.0392 calculate D2E/DX2 analytically ! ! D70 D(7,9,19,21) -21.4323 calculate D2E/DX2 analytically ! ! D71 D(7,9,19,22) 138.7318 calculate D2E/DX2 analytically ! ! D72 D(10,9,19,21) -150.5524 calculate D2E/DX2 analytically ! ! D73 D(10,9,19,22) 9.6117 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.05 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 132.9235 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -108.5743 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -132.8249 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0487 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.5509 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 108.6701 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.4563 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0458 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) 29.8455 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) -126.8667 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,19) -29.4308 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) 138.1357 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151575 -0.039370 0.000000 2 6 0 0.264626 -0.200922 0.274379 3 6 0 -0.683609 2.422666 0.274465 4 6 0 -1.669313 1.392872 0.000781 5 1 0 -1.524867 -0.586067 -0.903203 6 1 0 -2.307020 1.575094 -0.901503 7 6 0 0.983187 0.854087 -1.517443 8 1 0 0.632690 0.314634 -2.434030 9 6 0 0.542552 2.070643 -1.517911 10 1 0 -0.072752 2.259969 -2.434183 11 1 0 -1.064697 3.476921 0.274497 12 1 0 0.645702 -1.255173 0.274381 13 6 0 0.356083 2.125017 1.242648 14 1 0 1.212476 2.846430 1.255504 15 1 0 -0.257879 2.315777 2.159518 16 6 0 0.873274 0.692575 1.242975 17 1 0 1.992984 0.684624 1.256890 18 1 0 0.521951 0.153737 2.159612 19 6 0 1.531654 3.117618 -1.263618 20 6 0 2.442071 0.991323 -1.132026 21 8 0 2.565839 2.304917 -0.580616 22 8 0 1.557253 4.352972 -1.983441 23 8 0 3.402968 0.018366 -1.550274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451553 0.000000 3 C 2.521100 2.789688 0.000000 4 C 1.522948 2.520943 1.451548 0.000000 5 H 1.119821 2.176539 3.338726 2.180425 0.000000 6 H 2.180425 3.339205 2.176406 1.119818 2.298344 7 C 2.767329 2.200000 2.906817 3.103393 2.956632 8 H 3.038655 2.781501 3.675920 3.519960 2.794592 9 C 3.102624 2.906811 2.200000 2.767335 3.422016 10 H 3.517963 3.675067 2.781436 3.038077 3.542945 11 H 3.528059 3.910707 1.121018 2.187176 4.255186 12 H 2.187159 1.121010 3.910699 3.527930 2.558471 13 C 2.915781 2.521091 1.451528 2.486061 3.936067 14 H 3.936098 3.338769 2.176500 3.462928 4.892351 15 H 3.317970 3.187559 1.935484 2.739351 4.405249 16 C 2.486110 1.451540 2.520935 2.915169 3.462959 17 H 3.462974 2.176406 3.339176 3.935968 4.319251 18 H 2.738960 1.935485 3.186721 3.316270 3.757341 19 C 4.331630 3.870853 2.784967 3.849628 4.815548 20 C 3.906162 2.853189 3.714408 4.283453 4.275174 21 O 4.433053 3.507966 3.362133 4.371082 5.019534 22 O 5.528513 5.244672 3.720979 4.807292 5.921189 23 O 4.811501 3.636844 5.080397 5.479331 5.006755 6 7 8 9 10 6 H 0.000000 7 C 3.424134 0.000000 8 H 3.546730 1.119817 0.000000 9 C 2.957294 1.293897 1.982667 0.000000 10 H 2.794658 1.982908 2.069294 1.119820 0.000000 11 H 2.557985 3.779436 4.496365 2.788116 3.130794 12 H 4.255782 2.788101 3.130488 3.779418 4.495411 13 C 3.462935 3.102680 4.107549 2.767384 3.704213 14 H 4.319239 3.422169 4.512073 2.956767 3.950891 15 H 3.757318 4.146906 5.089044 3.771507 4.597768 16 C 3.935975 2.767323 3.704198 3.103375 4.107698 17 H 4.893019 2.957251 3.950972 3.424080 4.513646 18 H 4.403834 3.771467 4.597793 4.147183 5.088500 19 C 4.152821 2.342822 3.167763 1.462581 2.163308 20 C 4.790385 1.515164 2.329588 2.218560 3.103129 21 O 4.937647 2.342507 3.336680 2.242119 3.224887 22 O 4.880554 3.576158 4.167256 2.540741 2.690864 23 O 5.953844 2.560243 2.922882 3.520634 4.229268 11 12 13 14 15 11 H 0.000000 12 H 5.031717 0.000000 13 C 2.187139 3.528045 0.000000 14 H 2.558400 4.255230 1.119826 0.000000 15 H 2.356378 4.137860 1.119817 1.805762 0.000000 16 C 3.527926 2.187164 1.522950 2.180437 2.180446 17 H 4.255753 2.557989 2.180454 2.298391 2.922633 18 H 4.136987 2.356785 2.180431 2.923154 2.298380 19 C 3.039067 4.719285 2.940849 2.553702 3.945027 20 C 4.522601 3.201822 3.357928 3.263989 4.458494 21 O 3.909680 4.134270 2.870483 2.344390 3.934696 22 O 3.569365 6.113916 4.100517 3.588775 4.960743 23 O 5.937290 3.543132 4.639170 4.546272 5.695827 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 C 3.549268 3.533447 4.639245 0.000000 20 C 2.861993 2.450033 3.901703 2.316744 0.000000 21 O 2.964777 2.515937 4.039047 1.482064 1.430000 22 O 4.927078 4.913897 5.989183 1.430000 3.578895 23 O 3.828334 3.211249 4.699131 3.631714 1.430000 21 22 23 21 O 0.000000 22 O 2.679495 0.000000 23 O 2.620942 4.731078 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 2.415802 0.497476 -0.860137 2 6 0 1.516734 1.308449 -0.059508 3 6 0 1.253728 -1.453080 0.235700 4 6 0 2.272662 -1.010077 -0.698384 5 1 0 2.458934 0.768549 -1.945798 6 1 0 2.243921 -1.506654 -1.701667 7 6 0 -0.344069 0.627933 -1.015705 8 1 0 -0.328114 0.902557 -2.101208 9 6 0 -0.465551 -0.653043 -0.879658 10 1 0 -0.521416 -1.146154 -1.883510 11 1 0 1.148081 -2.562789 0.354301 12 1 0 1.622405 2.418151 -0.178084 13 6 0 1.047722 -0.665256 1.437294 14 1 0 0.115221 -0.906710 2.008392 15 1 0 1.912840 -1.077822 2.016388 16 6 0 1.191921 0.842270 1.276209 17 1 0 0.333309 1.368440 1.766046 18 1 0 2.130893 1.197164 1.772574 19 6 0 -1.503420 -1.110540 0.043742 20 6 0 -1.334100 1.199100 -0.021056 21 8 0 -1.652624 0.118032 0.859134 22 8 0 -2.355782 -2.224115 -0.236133 23 8 0 -1.919676 2.486817 -0.230303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1424936 0.8419519 0.6366553 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.3502940108 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.57D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.312899716 A.U. after 18 cycles NFock= 18 Conv=0.68D-08 -V/T= 2.0050 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.20D-02 8.42D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 5.44D-03 1.81D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-06 1.33D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-08 1.29D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 8.95D-11 1.03D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.92D-13 6.60D-08. 21 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 482 with 72 vectors. 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) (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) (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) (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 -- -20.57106 -20.49661 -20.48011 -11.40136 -11.39435 Alpha occ. eigenvalues -- -11.25380 -11.25291 -11.23666 -11.22836 -11.22715 Alpha occ. eigenvalues -- -11.22591 -11.20699 -11.20597 -1.48036 -1.30524 Alpha occ. eigenvalues -- -1.28639 -1.19251 -1.15029 -1.06373 -1.03657 Alpha occ. eigenvalues -- -0.96304 -0.87365 -0.84215 -0.82841 -0.79547 Alpha occ. eigenvalues -- -0.72100 -0.71840 -0.68026 -0.67902 -0.62949 Alpha occ. eigenvalues -- -0.61764 -0.60735 -0.60372 -0.59783 -0.57645 Alpha occ. eigenvalues -- -0.56404 -0.55491 -0.54241 -0.51193 -0.50155 Alpha occ. eigenvalues -- -0.49077 -0.47620 -0.46834 -0.45197 -0.43612 Alpha occ. eigenvalues -- -0.34827 -0.33274 Alpha virt. eigenvalues -- 0.01658 0.06661 0.11392 0.13559 0.20726 Alpha virt. eigenvalues -- 0.22097 0.24775 0.25033 0.25372 0.28403 Alpha virt. eigenvalues -- 0.30021 0.31381 0.31926 0.33545 0.35327 Alpha virt. eigenvalues -- 0.36760 0.38632 0.39427 0.39595 0.41039 Alpha virt. eigenvalues -- 0.42920 0.44015 0.45755 0.50890 0.55747 Alpha virt. eigenvalues -- 0.60631 0.63818 0.67233 0.82266 0.85401 Alpha virt. eigenvalues -- 0.88079 0.91144 0.92619 0.93449 0.96046 Alpha virt. eigenvalues -- 0.96344 0.98713 0.99810 1.00565 1.00900 Alpha virt. eigenvalues -- 1.02243 1.03549 1.04958 1.06763 1.07141 Alpha virt. eigenvalues -- 1.08235 1.13691 1.18558 1.19594 1.21657 Alpha virt. eigenvalues -- 1.24197 1.25067 1.25836 1.27012 1.27412 Alpha virt. eigenvalues -- 1.28915 1.29456 1.30870 1.31793 1.34054 Alpha virt. eigenvalues -- 1.34661 1.37321 1.38123 1.44556 1.47791 Alpha virt. eigenvalues -- 1.55795 1.59378 1.61344 1.66765 1.75178 Alpha virt. eigenvalues -- 1.83302 1.89444 1.91638 1.92851 1.96783 Alpha virt. eigenvalues -- 1.97480 1.98503 1.99955 2.00655 2.04880 Alpha virt. eigenvalues -- 2.10045 2.19291 2.34042 2.38153 2.43276 Alpha virt. eigenvalues -- 2.67740 3.15826 3.29260 3.45885 3.58704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297184 0.403481 -0.079085 0.431029 0.392287 -0.048154 2 C 0.403481 5.521298 -0.036056 -0.078749 -0.049216 0.003827 3 C -0.079085 -0.036056 5.542604 0.409942 0.003915 -0.049198 4 C 0.431029 -0.078749 0.409942 5.287392 -0.048263 0.392539 5 H 0.392287 -0.049216 0.003915 -0.048263 0.472305 -0.001222 6 H -0.048154 0.003827 -0.049198 0.392539 -0.001222 0.470741 7 C -0.031236 0.069304 -0.012328 -0.025785 0.001644 0.000074 8 H -0.003530 -0.005951 0.000903 -0.000226 0.000706 -0.000007 9 C -0.023371 -0.011720 0.057298 -0.029820 0.000027 0.001688 10 H -0.000434 0.000602 -0.004002 -0.003307 -0.000013 0.000703 11 H 0.002616 -0.000076 0.392938 -0.033510 -0.000048 -0.002738 12 H -0.034723 0.393688 -0.000098 0.002631 -0.002763 -0.000047 13 C 0.004227 -0.062010 0.183827 -0.107127 -0.000164 0.003307 14 H -0.000081 0.002254 -0.036233 0.002667 0.000001 -0.000033 15 H 0.000409 0.004831 -0.080616 -0.003761 -0.000005 -0.000019 16 C -0.107264 0.184666 -0.062448 0.003812 0.003352 -0.000156 17 H 0.002767 -0.036907 0.002279 -0.000076 -0.000033 0.000001 18 H -0.003765 -0.081466 0.004826 0.000448 -0.000019 -0.000005 19 C -0.000019 0.001070 -0.012584 -0.001081 0.000009 -0.000059 20 C -0.000306 -0.009472 0.002209 0.000247 -0.000041 0.000008 21 O 0.000003 -0.000292 -0.001418 0.000010 0.000000 0.000000 22 O 0.000000 -0.000002 -0.000272 0.000000 0.000000 0.000000 23 O 0.000005 -0.000045 -0.000003 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.031236 -0.003530 -0.023371 -0.000434 0.002616 -0.034723 2 C 0.069304 -0.005951 -0.011720 0.000602 -0.000076 0.393688 3 C -0.012328 0.000903 0.057298 -0.004002 0.392938 -0.000098 4 C -0.025785 -0.000226 -0.029820 -0.003307 -0.033510 0.002631 5 H 0.001644 0.000706 0.000027 -0.000013 -0.000048 -0.002763 6 H 0.000074 -0.000007 0.001688 0.000703 -0.002738 -0.000047 7 C 5.960596 0.419551 0.059662 -0.064612 -0.000006 -0.007713 8 H 0.419551 0.405230 -0.076368 -0.004695 -0.000008 -0.000171 9 C 0.059662 -0.076368 6.080354 0.399687 -0.008014 0.000163 10 H -0.064612 -0.004695 0.399687 0.428348 -0.000113 -0.000008 11 H -0.000006 -0.000008 -0.008014 -0.000113 0.426922 0.000003 12 H -0.007713 -0.000171 0.000163 -0.000008 0.000003 0.426886 13 C -0.000503 -0.000036 -0.036391 0.000383 -0.041944 0.002659 14 H 0.000879 -0.000010 -0.003106 0.000002 -0.001575 -0.000036 15 H -0.000086 0.000002 0.002209 0.000005 -0.001580 -0.000031 16 C -0.031903 0.000337 0.001507 -0.000043 0.002636 -0.041625 17 H -0.004001 0.000013 0.000690 -0.000010 -0.000036 -0.001665 18 H 0.002354 0.000001 -0.000083 0.000002 -0.000031 -0.001525 19 C -0.079418 0.004830 0.173986 -0.034925 0.000285 -0.000011 20 C 0.202904 -0.019618 -0.120455 0.005794 -0.000010 0.000195 21 O -0.097242 0.000892 -0.091190 0.002065 0.000017 0.000011 22 O 0.002147 0.000009 -0.058259 0.000581 0.000199 0.000000 23 O -0.054607 -0.001110 0.002862 -0.000008 0.000000 0.000261 13 14 15 16 17 18 1 C 0.004227 -0.000081 0.000409 -0.107264 0.002767 -0.003765 2 C -0.062010 0.002254 0.004831 0.184666 -0.036907 -0.081466 3 C 0.183827 -0.036233 -0.080616 -0.062448 0.002279 0.004826 4 C -0.107127 0.002667 -0.003761 0.003812 -0.000076 0.000448 5 H -0.000164 0.000001 -0.000005 0.003352 -0.000033 -0.000019 6 H 0.003307 -0.000033 -0.000019 -0.000156 0.000001 -0.000005 7 C -0.000503 0.000879 -0.000086 -0.031903 -0.004001 0.002354 8 H -0.000036 -0.000010 0.000002 0.000337 0.000013 0.000001 9 C -0.036391 -0.003106 0.002209 0.001507 0.000690 -0.000083 10 H 0.000383 0.000002 0.000005 -0.000043 -0.000010 0.000002 11 H -0.041944 -0.001575 -0.001580 0.002636 -0.000036 -0.000031 12 H 0.002659 -0.000036 -0.000031 -0.041625 -0.001665 -0.001525 13 C 5.615377 0.390444 0.393256 0.202050 -0.038726 -0.042338 14 H 0.390444 0.438207 -0.016019 -0.037879 -0.003891 0.001566 15 H 0.393256 -0.016019 0.490907 -0.042535 0.001567 -0.007612 16 C 0.202050 -0.037879 -0.042535 5.613387 0.393375 0.396132 17 H -0.038726 -0.003891 0.001567 0.393375 0.442757 -0.016766 18 H -0.042338 0.001566 -0.007612 0.396132 -0.016766 0.488093 19 C -0.009773 -0.004240 0.000017 0.001463 0.000115 0.000014 20 C 0.001480 -0.000296 0.000020 -0.018637 -0.001330 -0.000047 21 O -0.001715 0.005749 0.000118 0.000299 0.001695 0.000061 22 O -0.000062 -0.000102 -0.000001 0.000003 0.000000 0.000000 23 O 0.000013 0.000000 0.000000 -0.000530 -0.000071 -0.000003 19 20 21 22 23 1 C -0.000019 -0.000306 0.000003 0.000000 0.000005 2 C 0.001070 -0.009472 -0.000292 -0.000002 -0.000045 3 C -0.012584 0.002209 -0.001418 -0.000272 -0.000003 4 C -0.001081 0.000247 0.000010 0.000000 0.000000 5 H 0.000009 -0.000041 0.000000 0.000000 0.000000 6 H -0.000059 0.000008 0.000000 0.000000 0.000000 7 C -0.079418 0.202904 -0.097242 0.002147 -0.054607 8 H 0.004830 -0.019618 0.000892 0.000009 -0.001110 9 C 0.173986 -0.120455 -0.091190 -0.058259 0.002862 10 H -0.034925 0.005794 0.002065 0.000581 -0.000008 11 H 0.000285 -0.000010 0.000017 0.000199 0.000000 12 H -0.000011 0.000195 0.000011 0.000000 0.000261 13 C -0.009773 0.001480 -0.001715 -0.000062 0.000013 14 H -0.004240 -0.000296 0.005749 -0.000102 0.000000 15 H 0.000017 0.000020 0.000118 -0.000001 0.000000 16 C 0.001463 -0.018637 0.000299 0.000003 -0.000530 17 H 0.000115 -0.001330 0.001695 0.000000 -0.000071 18 H 0.000014 -0.000047 0.000061 0.000000 -0.000003 19 C 4.759380 -0.110191 0.186525 0.423117 -0.000219 20 C -0.110191 4.737616 0.196763 -0.000778 0.419866 21 O 0.186525 0.196763 8.454334 -0.011650 -0.013889 22 O 0.423117 -0.000778 -0.011650 8.122617 0.000000 23 O -0.000219 0.419866 -0.013889 0.000000 8.143404 Mulliken charges: 1 1 C -0.202037 2 C -0.213059 3 C -0.226402 4 C -0.199013 5 H 0.227543 6 H 0.228751 7 C -0.309674 8 H 0.279259 9 C -0.321357 10 H 0.273997 11 H 0.264073 12 H 0.263918 13 C -0.456232 14 H 0.261731 15 H 0.258924 16 C -0.460000 17 H 0.258252 18 H 0.260163 19 C 0.701708 20 C 0.714079 21 O -0.631148 22 O -0.477550 23 O -0.495925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025505 2 C 0.050859 3 C 0.037671 4 C 0.029738 7 C -0.030416 9 C -0.047360 13 C 0.064422 16 C 0.058415 19 C 0.701708 20 C 0.714079 21 O -0.631148 22 O -0.477550 23 O -0.495925 APT charges: 1 1 C -0.394667 2 C -0.573502 3 C -0.560378 4 C -0.392813 5 H 0.411064 6 H 0.411177 7 C -0.500746 8 H 0.615611 9 C -0.430167 10 H 0.590485 11 H 0.662725 12 H 0.681201 13 C -1.031261 14 H 0.411312 15 H 0.579089 16 C -1.064059 17 H 0.416133 18 H 0.586121 19 C 0.100352 20 C 0.107241 21 O -0.701635 22 O 0.071783 23 O 0.004937 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016398 2 C 0.107698 3 C 0.102346 4 C 0.018363 7 C 0.114865 9 C 0.160318 13 C -0.040860 16 C -0.061806 19 C 0.100352 20 C 0.107241 21 O -0.701635 22 O 0.071783 23 O 0.004937 Electronic spatial extent (au): = 1962.8657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5744 Y= -0.6575 Z= -0.9799 Tot= 5.6979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.7534 YY= -88.6058 ZZ= -70.5659 XY= 1.1198 XZ= 1.5446 YZ= -0.3531 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4450 YY= -4.2974 ZZ= 13.7424 XY= 1.1198 XZ= 1.5446 YZ= -0.3531 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.2504 YYY= -8.0973 ZZZ= -11.8666 XYY= 39.0775 XXY= 7.9212 XXZ= 0.0230 XZZ= -0.8673 YZZ= -0.8704 YYZ= 8.0232 XYZ= 0.5993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1432.0762 YYYY= -920.1300 ZZZZ= -399.2558 XXXY= -4.6009 XXXZ= 15.0626 YYYX= 17.4270 YYYZ= -0.0297 ZZZX= -5.3216 ZZZY= 0.2318 XXYY= -438.0987 XXZZ= -272.6648 YYZZ= -203.3238 XXYZ= -0.8232 YYXZ= -7.1634 ZZXY= -0.2446 N-N= 8.023502940108D+02 E-N=-3.019412526127D+03 KE= 6.023050319668D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.486 2.809 138.305 -4.946 -1.854 81.102 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 0.024241649 0.079735844 -0.049351667 2 6 -0.051970272 -0.032043933 -0.040537346 3 6 -0.063846257 -0.008791329 -0.036859077 4 6 0.068661849 -0.044744356 -0.049531632 5 1 -0.003378887 -0.004887643 0.039931391 6 1 -0.005324724 0.001633995 0.039824611 7 6 0.056454604 -0.108313449 -0.005275494 8 1 0.024443191 -0.011032551 0.039113360 9 6 -0.102284621 0.138652063 -0.047551198 10 1 0.000806293 0.015704950 0.039454299 11 1 0.018430172 -0.025198395 -0.013550741 12 1 -0.001366442 0.031653463 -0.013816902 13 6 0.007638416 0.031067287 0.056082091 14 1 -0.025173930 -0.015133018 -0.001441712 15 1 0.027188788 -0.006732808 -0.001137180 16 6 0.024784216 -0.017359524 0.055131510 17 1 -0.027465928 -0.005355027 -0.001480153 18 1 0.017321426 0.022752227 -0.000878258 19 6 0.007428429 0.095539530 -0.103396789 20 6 0.091632781 -0.134954215 -0.073955943 21 8 0.019019905 0.012770087 -0.030964005 22 8 0.013388421 -0.166420623 0.123617466 23 8 -0.120629077 0.151457427 0.076573370 ------------------------------------------------------------------- Cartesian Forces: Max 0.166420623 RMS 0.058644877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.206503741 RMS 0.029485460 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06906 0.00111 0.00368 0.00650 0.01131 Eigenvalues --- 0.01289 0.01687 0.01807 0.02156 0.02390 Eigenvalues --- 0.02561 0.02711 0.02886 0.02980 0.03216 Eigenvalues --- 0.03555 0.03682 0.04277 0.04365 0.04555 Eigenvalues --- 0.04656 0.05144 0.05338 0.05704 0.05737 Eigenvalues --- 0.06549 0.07471 0.08145 0.09061 0.09360 Eigenvalues --- 0.09759 0.09825 0.10307 0.11428 0.11565 Eigenvalues --- 0.12931 0.14037 0.14630 0.16543 0.16894 Eigenvalues --- 0.17464 0.20862 0.21351 0.21790 0.26494 Eigenvalues --- 0.27617 0.28836 0.29002 0.29377 0.29718 Eigenvalues --- 0.29991 0.30060 0.30119 0.30242 0.30343 Eigenvalues --- 0.30552 0.31020 0.31586 0.32737 0.33931 Eigenvalues --- 0.36905 0.41862 0.72234 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 -0.59134 -0.56415 -0.25024 0.17187 0.16933 D58 R13 D60 D65 D3 1 0.11231 0.10638 -0.09935 -0.09497 0.09054 RFO step: Lambda0=6.728965211D-03 Lambda=-3.15658095D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.02579497 RMS(Int)= 0.00056902 Iteration 2 RMS(Cart)= 0.00080321 RMS(Int)= 0.00010630 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00010629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74304 -0.03088 0.00000 -0.03723 -0.03722 2.70582 R2 2.87795 -0.05129 0.00000 -0.01216 -0.01213 2.86583 R3 2.11616 -0.02869 0.00000 -0.01559 -0.01559 2.10057 R4 4.15740 -0.01796 0.00000 0.05371 0.05374 4.21114 R5 2.11840 -0.03023 0.00000 -0.01601 -0.01601 2.10239 R6 2.74301 0.03854 0.00000 0.01840 0.01835 2.76136 R7 2.74303 -0.03472 0.00000 -0.03830 -0.03829 2.70474 R8 4.15740 -0.01556 0.00000 0.04892 0.04897 4.20637 R9 2.11842 -0.02996 0.00000 -0.01584 -0.01584 2.10258 R10 2.74299 0.04086 0.00000 0.01951 0.01944 2.76243 R11 2.11615 -0.02879 0.00000 -0.01562 -0.01562 2.10053 R12 2.11615 -0.03435 0.00000 -0.01943 -0.01943 2.09672 R13 2.44511 0.11344 0.00000 0.02557 0.02559 2.47070 R14 2.86324 -0.01424 0.00000 -0.00469 -0.00478 2.85846 R15 2.11615 -0.03007 0.00000 -0.01765 -0.01765 2.09850 R16 2.76388 -0.01422 0.00000 0.00339 0.00341 2.76729 R17 2.11617 -0.02902 0.00000 -0.01507 -0.01507 2.10110 R18 2.11615 -0.01698 0.00000 -0.01048 -0.01048 2.10566 R19 2.87796 -0.00308 0.00000 0.00109 0.00095 2.87890 R20 2.11616 -0.02744 0.00000 -0.01466 -0.01466 2.10150 R21 2.11615 -0.01710 0.00000 -0.01048 -0.01048 2.10567 R22 2.80070 -0.02266 0.00000 -0.02027 -0.02018 2.78052 R23 2.70231 -0.20575 0.00000 -0.19236 -0.19236 2.50995 R24 2.70231 -0.01820 0.00000 -0.01007 -0.01001 2.69230 R25 2.70231 -0.20650 0.00000 -0.17881 -0.17881 2.52350 A1 2.02222 0.01563 0.00000 0.00805 0.00800 2.03023 A2 2.00794 0.00252 0.00000 0.00751 0.00742 2.01537 A3 1.92433 0.00081 0.00000 0.00115 0.00103 1.92536 A4 1.68237 -0.01454 0.00000 -0.00567 -0.00570 1.67666 A5 2.02231 0.01497 0.00000 0.00908 0.00903 2.03135 A6 2.05638 -0.00456 0.00000 0.00477 0.00481 2.06119 A7 1.91767 -0.01456 0.00000 -0.01228 -0.01224 1.90543 A8 1.68237 0.02938 0.00000 0.00441 0.00443 1.68680 A9 2.02234 -0.01083 0.00000 -0.00515 -0.00525 2.01709 A10 1.68237 -0.01602 0.00000 -0.00662 -0.00667 1.67570 A11 2.02233 0.01565 0.00000 0.01011 0.01007 2.03240 A12 2.05634 -0.00339 0.00000 0.00485 0.00489 2.06123 A13 1.91768 -0.01236 0.00000 -0.01198 -0.01194 1.90574 A14 1.68243 0.02823 0.00000 0.00544 0.00548 1.68790 A15 2.02231 -0.01233 0.00000 -0.00649 -0.00658 2.01573 A16 2.02243 0.01146 0.00000 0.00647 0.00644 2.02886 A17 1.92433 0.00248 0.00000 0.00186 0.00174 1.92608 A18 2.00776 0.00379 0.00000 0.00802 0.00794 2.01570 A19 1.91071 -0.01136 0.00000 -0.01274 -0.01273 1.89798 A20 1.91766 -0.01697 0.00000 -0.01088 -0.01084 1.90682 A21 1.72212 0.01940 0.00000 0.00274 0.00271 1.72483 A22 1.92416 0.01814 0.00000 0.01362 0.01354 1.93769 A23 2.15701 -0.00710 0.00000 0.00118 0.00113 2.15814 A24 1.81608 -0.00508 0.00000 0.00307 0.00305 1.81913 A25 1.91767 -0.01248 0.00000 -0.00696 -0.00695 1.91071 A26 1.91063 -0.01604 0.00000 -0.01462 -0.01464 1.89599 A27 1.69182 0.02867 0.00000 0.00824 0.00806 1.69988 A28 1.92450 0.02567 0.00000 0.01837 0.01838 1.94289 A29 2.02939 -0.03583 0.00000 -0.02058 -0.02050 2.00889 A30 1.97450 0.00792 0.00000 0.01211 0.01222 1.98671 A31 2.00791 -0.00474 0.00000 -0.00390 -0.00387 2.00405 A32 1.68956 0.01941 0.00000 0.01335 0.01337 1.70293 A33 2.02224 -0.00765 0.00000 -0.00485 -0.00491 2.01732 A34 1.87565 -0.00511 0.00000 -0.00373 -0.00372 1.87193 A35 1.92434 0.00870 0.00000 0.00678 0.00679 1.93112 A36 1.92436 -0.01071 0.00000 -0.00794 -0.00789 1.91646 A37 2.02242 -0.01044 0.00000 -0.00606 -0.00611 2.01631 A38 2.00776 -0.00529 0.00000 -0.00393 -0.00389 2.00387 A39 1.68955 0.02144 0.00000 0.01385 0.01385 1.70340 A40 1.92436 0.01166 0.00000 0.00806 0.00805 1.93241 A41 1.92433 -0.01177 0.00000 -0.00815 -0.00809 1.91625 A42 1.87561 -0.00591 0.00000 -0.00419 -0.00418 1.87143 A43 1.73097 0.02007 0.00000 0.01422 0.01428 1.74525 A44 2.14479 0.02425 0.00000 0.03077 0.03088 2.17567 A45 2.33672 -0.03924 0.00000 -0.03779 -0.03819 2.29853 A46 1.83861 0.00788 0.00000 0.00393 0.00393 1.84254 A47 2.10711 0.02986 0.00000 0.03347 0.03349 2.14060 A48 2.31805 -0.03652 0.00000 -0.03547 -0.03557 2.28248 A49 1.83964 0.01822 0.00000 0.00309 0.00302 1.84267 D1 -1.12186 -0.02207 0.00000 -0.01119 -0.01124 -1.13309 D2 3.14103 -0.00182 0.00000 0.00326 0.00327 -3.13888 D3 0.63583 0.00265 0.00000 -0.00826 -0.00831 0.62752 D4 1.15816 -0.00210 0.00000 0.00667 0.00668 1.16484 D5 -0.86214 0.01815 0.00000 0.02112 0.02119 -0.84095 D6 2.91585 0.02262 0.00000 0.00960 0.00960 2.92545 D7 0.00103 0.00011 0.00000 0.00034 0.00033 0.00137 D8 2.32008 0.01909 0.00000 0.02013 0.02012 2.34021 D9 -2.31809 -0.01929 0.00000 -0.01949 -0.01949 -2.33758 D10 0.00096 -0.00031 0.00000 0.00030 0.00030 0.00126 D11 -1.07758 -0.01232 0.00000 -0.00813 -0.00822 -1.08580 D12 1.03788 -0.00785 0.00000 -0.00627 -0.00628 1.03160 D13 2.93052 -0.00983 0.00000 -0.00477 -0.00482 2.92570 D14 1.02534 -0.00765 0.00000 -0.00495 -0.00500 1.02034 D15 3.14080 -0.00317 0.00000 -0.00310 -0.00306 3.13775 D16 -1.24974 -0.00515 0.00000 -0.00159 -0.00160 -1.25135 D17 3.12829 -0.01048 0.00000 -0.01277 -0.01289 3.11541 D18 -1.03943 -0.00600 0.00000 -0.01092 -0.01094 -1.05037 D19 0.85321 -0.00798 0.00000 -0.00941 -0.00949 0.84372 D20 -0.63686 0.00613 0.00000 0.01300 0.01296 -0.62390 D21 -2.91695 0.00472 0.00000 0.01111 0.01108 -2.90586 D22 1.39556 0.00131 0.00000 0.00949 0.00946 1.40502 D23 1.12083 0.00483 0.00000 0.00995 0.00991 1.13074 D24 -1.15926 0.00342 0.00000 0.00806 0.00803 -1.15123 D25 -3.12994 0.00001 0.00000 0.00645 0.00641 -3.12353 D26 3.14113 0.00136 0.00000 -0.00362 -0.00362 3.13752 D27 0.86105 -0.00005 0.00000 -0.00550 -0.00549 0.85555 D28 -1.10963 -0.00347 0.00000 -0.00712 -0.00711 -1.11675 D29 1.12074 0.02071 0.00000 0.01172 0.01178 1.13251 D30 -1.15931 0.00118 0.00000 -0.00612 -0.00612 -1.16542 D31 3.14106 0.00238 0.00000 -0.00256 -0.00260 3.13846 D32 0.86102 -0.01715 0.00000 -0.02041 -0.02049 0.84053 D33 -0.63701 -0.00210 0.00000 0.00813 0.00818 -0.62884 D34 -2.91706 -0.02163 0.00000 -0.00972 -0.00972 -2.92677 D35 -1.03943 -0.00252 0.00000 -0.00214 -0.00211 -1.04155 D36 1.07641 0.01113 0.00000 0.00687 0.00695 1.08337 D37 3.12827 0.02800 0.00000 0.01939 0.01940 -3.13552 D38 3.14080 -0.00798 0.00000 -0.00611 -0.00613 3.13467 D39 -1.02654 0.00567 0.00000 0.00290 0.00294 -1.02360 D40 1.02531 0.02253 0.00000 0.01542 0.01539 1.04070 D41 1.03785 -0.00367 0.00000 0.00260 0.00264 1.04049 D42 -3.12949 0.00998 0.00000 0.01161 0.01171 -3.11778 D43 -1.07764 0.02685 0.00000 0.02414 0.02416 -1.05348 D44 2.91600 -0.00493 0.00000 -0.01128 -0.01126 2.90474 D45 -1.39640 -0.00153 0.00000 -0.00940 -0.00937 -1.40577 D46 0.63599 -0.00530 0.00000 -0.01250 -0.01247 0.62351 D47 1.15828 -0.00152 0.00000 -0.00773 -0.00770 1.15058 D48 3.12907 0.00187 0.00000 -0.00585 -0.00582 3.12325 D49 -1.12173 -0.00190 0.00000 -0.00895 -0.00892 -1.13065 D50 -0.86206 0.00062 0.00000 0.00536 0.00534 -0.85673 D51 1.10872 0.00401 0.00000 0.00724 0.00723 1.11595 D52 3.14110 0.00024 0.00000 0.00414 0.00412 -3.13796 D53 0.00106 0.00421 0.00000 0.00418 0.00412 0.00518 D54 -2.10644 0.01577 0.00000 0.01508 0.01516 -2.09128 D55 1.89930 0.01213 0.00000 -0.00137 -0.00135 1.89795 D56 2.10843 -0.00923 0.00000 -0.00995 -0.01011 2.09832 D57 0.00094 0.00232 0.00000 0.00096 0.00092 0.00186 D58 -2.27651 -0.00132 0.00000 -0.01550 -0.01559 -2.29210 D59 -1.82833 -0.00928 0.00000 0.00361 0.00361 -1.82472 D60 2.34736 0.00227 0.00000 0.01452 0.01464 2.36200 D61 0.06991 -0.00137 0.00000 -0.00194 -0.00187 0.06804 D62 -1.69154 0.00466 0.00000 0.00556 0.00546 -1.68609 D63 1.63484 0.00390 0.00000 0.00151 0.00134 1.63618 D64 2.49017 0.00709 0.00000 0.01944 0.01938 2.50955 D65 -0.46664 0.00633 0.00000 0.01539 0.01527 -0.45137 D66 0.28278 -0.00827 0.00000 -0.00428 -0.00435 0.27842 D67 -2.67403 -0.00903 0.00000 -0.00833 -0.00847 -2.68250 D68 1.65452 -0.00227 0.00000 -0.00632 -0.00639 1.64812 D69 -1.83328 -0.00058 0.00000 0.00012 0.00043 -1.83285 D70 -0.37407 0.00850 0.00000 0.00464 0.00461 -0.36946 D71 2.42133 0.01019 0.00000 0.01108 0.01143 2.43275 D72 -2.62764 -0.00282 0.00000 -0.01461 -0.01469 -2.64233 D73 0.16776 -0.00113 0.00000 -0.00817 -0.00787 0.15988 D74 0.00087 0.00059 0.00000 0.00010 0.00010 0.00097 D75 2.31995 -0.00540 0.00000 -0.00333 -0.00337 2.31659 D76 -1.89498 -0.01276 0.00000 -0.00855 -0.00858 -1.90356 D77 -2.31823 0.00609 0.00000 0.00362 0.00365 -2.31458 D78 0.00085 0.00010 0.00000 0.00019 0.00019 0.00104 D79 2.06910 -0.00726 0.00000 -0.00503 -0.00503 2.06407 D80 1.89665 0.01364 0.00000 0.00894 0.00895 1.90561 D81 -2.06745 0.00765 0.00000 0.00550 0.00549 -2.06196 D82 0.00080 0.00029 0.00000 0.00028 0.00028 0.00108 D83 0.52090 0.00102 0.00000 -0.00216 -0.00230 0.51861 D84 -2.21424 -0.02399 0.00000 -0.03405 -0.03324 -2.24748 D85 -0.51366 0.00487 0.00000 0.00516 0.00531 -0.50835 D86 2.41092 0.01714 0.00000 0.02156 0.02117 2.43209 Item Value Threshold Converged? Maximum Force 0.206504 0.000450 NO RMS Force 0.029485 0.000300 NO Maximum Displacement 0.159351 0.001800 NO RMS Displacement 0.025668 0.001200 NO Predicted change in Energy=-1.009878D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141258 -0.032774 -0.002558 2 6 0 0.252797 -0.201562 0.277339 3 6 0 -0.697889 2.415515 0.275786 4 6 0 -1.659422 1.392486 -0.002514 5 1 0 -1.520042 -0.581088 -0.892203 6 1 0 -2.303085 1.569923 -0.891201 7 6 0 0.987809 0.850382 -1.544503 8 1 0 0.639176 0.297059 -2.440807 9 6 0 0.536088 2.077306 -1.545643 10 1 0 -0.090545 2.275990 -2.440642 11 1 0 -1.073794 3.462725 0.273631 12 1 0 0.634622 -1.246523 0.274945 13 6 0 0.352824 2.126215 1.250064 14 1 0 1.197116 2.849657 1.254715 15 1 0 -0.246125 2.311366 2.171246 16 6 0 0.872536 0.694154 1.251434 17 1 0 1.984481 0.679157 1.257867 18 1 0 0.530128 0.169378 2.172833 19 6 0 1.541706 3.109761 -1.286427 20 6 0 2.443982 0.990683 -1.159877 21 8 0 2.570994 2.300825 -0.614737 22 8 0 1.608089 4.275380 -1.919723 23 8 0 3.373412 0.102691 -1.521622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431859 0.000000 3 C 2.503632 2.784402 0.000000 4 C 1.516530 2.505172 1.431287 0.000000 5 H 1.111573 2.157505 3.319603 2.169325 0.000000 6 H 2.169831 3.322075 2.157207 1.111554 2.289106 7 C 2.773173 2.228439 2.933372 3.111180 2.960392 8 H 3.037071 2.790382 3.695331 3.525449 2.798489 9 C 3.105969 2.932023 2.225913 2.769565 3.423699 10 H 3.518330 3.693720 2.786990 3.030911 3.550214 11 H 3.507042 3.897031 1.112635 2.169125 4.232107 12 H 2.168857 1.112537 3.896935 3.507704 2.539215 13 C 2.909052 2.524826 1.461817 2.481218 3.927649 14 H 3.918819 3.340200 2.176654 3.444383 4.874650 15 H 3.319892 3.186003 1.951335 2.750814 4.401576 16 C 2.481187 1.461248 2.526105 2.910475 3.456277 17 H 3.444672 2.176197 3.342833 3.921151 4.300314 18 H 2.750767 1.951257 3.186211 3.319978 3.763089 19 C 4.326910 3.882204 2.817494 3.852880 4.811661 20 C 3.903947 2.878946 3.736660 4.282389 4.272658 21 O 4.427331 3.525872 3.389952 4.369932 5.011884 22 O 5.458445 5.167872 3.687396 4.760608 5.867391 23 O 4.765308 3.614840 5.015508 5.413010 4.980926 6 7 8 9 10 6 H 0.000000 7 C 3.431403 0.000000 8 H 3.560669 1.109537 0.000000 9 C 2.957471 1.307438 1.995301 0.000000 10 H 2.791887 1.999567 2.109184 1.110480 0.000000 11 H 2.539821 3.792117 4.508201 2.796580 3.121281 12 H 4.233484 2.798597 3.123776 3.791053 4.506481 13 C 3.456636 3.136967 4.129206 2.802135 3.720258 14 H 4.300475 3.446234 4.525918 2.979176 3.955101 15 H 3.762899 4.178978 5.110013 3.805510 4.614647 16 C 3.929685 2.802671 3.720859 3.138463 4.130515 17 H 4.878031 2.979254 3.954243 3.451425 4.531509 18 H 4.401923 3.806813 4.616695 4.179388 5.109520 19 C 4.160496 2.340555 3.171506 1.464386 2.166018 20 C 4.789818 1.512635 2.319315 2.229266 3.117082 21 O 4.936324 2.339812 3.328893 2.248864 3.227744 22 O 4.865659 3.500878 4.127633 2.473995 2.674748 23 O 5.896849 2.500134 2.891147 3.456890 4.191280 11 12 13 14 15 11 H 0.000000 12 H 5.009560 0.000000 13 C 2.185158 3.522163 0.000000 14 H 2.548609 4.249122 1.111853 0.000000 15 H 2.368883 4.126772 1.114270 1.792410 0.000000 16 C 3.522681 2.185489 1.523450 2.179806 2.170905 17 H 4.250884 2.548823 2.180904 2.308901 2.911009 18 H 4.126217 2.370163 2.170749 2.910620 2.278307 19 C 3.065812 4.715707 2.968938 2.577556 3.973573 20 C 4.532183 3.215212 3.386767 3.292524 4.480766 21 O 3.927300 4.138205 2.903144 2.384032 3.962067 22 O 3.558610 6.021263 4.030155 3.504089 4.902192 23 O 5.855800 3.542457 4.571744 4.471033 5.622861 16 17 18 19 20 16 C 0.000000 17 H 1.112065 0.000000 18 H 1.114275 1.792256 0.000000 19 C 3.567027 3.546451 4.651410 0.000000 20 C 2.893405 2.480660 3.929928 2.306644 0.000000 21 O 2.991445 2.545672 4.059401 1.471386 1.424703 22 O 4.839675 4.813685 5.896631 1.328208 3.473516 23 O 3.780747 3.160221 4.662371 3.528871 1.335376 21 22 23 21 O 0.000000 22 O 2.555199 0.000000 23 O 2.509603 4.548206 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 2.401782 0.525190 -0.849995 2 6 0 1.514839 1.320009 -0.055126 3 6 0 1.285744 -1.440662 0.226135 4 6 0 2.277791 -0.978420 -0.696231 5 1 0 2.455728 0.799969 -1.925718 6 1 0 2.269873 -1.469709 -1.693289 7 6 0 -0.363062 0.630665 -1.037080 8 1 0 -0.334164 0.923247 -2.106955 9 6 0 -0.465960 -0.666326 -0.908159 10 1 0 -0.498243 -1.169115 -1.897769 11 1 0 1.189781 -2.543361 0.339287 12 1 0 1.603059 2.423173 -0.169079 13 6 0 1.059851 -0.661398 1.442125 14 1 0 0.133573 -0.922882 1.998769 15 1 0 1.920889 -1.054190 2.030280 16 6 0 1.185865 0.849034 1.288453 17 1 0 0.325365 1.366301 1.766643 18 1 0 2.109999 1.204502 1.799556 19 6 0 -1.505533 -1.117891 0.019097 20 6 0 -1.360839 1.183357 -0.043583 21 8 0 -1.673373 0.100080 0.827401 22 8 0 -2.307434 -2.155376 -0.192368 23 8 0 -1.939034 2.377886 -0.191976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1792243 0.8413939 0.6476311 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.8064944130 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.60D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001101 -0.000116 -0.005331 Ang= -0.62 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.411179157 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0043 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 0.021772464 0.073835838 -0.046516382 2 6 -0.047066689 -0.028223240 -0.029540682 3 6 -0.056082385 -0.008640638 -0.026775432 4 6 0.063659275 -0.042286842 -0.046744025 5 1 -0.004647452 -0.007135700 0.036052839 6 1 -0.007845576 0.002495488 0.035995813 7 6 0.044525113 -0.075590401 -0.004234193 8 1 0.020894983 -0.011908484 0.034375350 9 6 -0.085289447 0.104906177 -0.040865237 10 1 -0.000775933 0.013958669 0.034776238 11 1 0.016405196 -0.020517129 -0.013886917 12 1 0.000022050 0.026717432 -0.014078146 13 6 0.003842763 0.028413095 0.047901615 14 1 -0.020521044 -0.012750315 -0.002134611 15 1 0.023927582 -0.005196313 -0.000778434 16 6 0.020283488 -0.017581487 0.046961801 17 1 -0.022748101 -0.004111548 -0.001993983 18 1 0.015593945 0.019402945 -0.000648372 19 6 0.011633106 0.078985978 -0.089933867 20 6 0.078682498 -0.115796446 -0.063966609 21 8 0.017849621 0.013624515 -0.023637381 22 8 0.008342879 -0.138876190 0.105085223 23 8 -0.102458337 0.126274595 0.064585393 ------------------------------------------------------------------- Cartesian Forces: Max 0.138876190 RMS 0.049331100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.172776887 RMS 0.024746265 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07062 0.00129 0.00395 0.00660 0.01124 Eigenvalues --- 0.01388 0.01695 0.01809 0.02307 0.02422 Eigenvalues --- 0.02512 0.02767 0.02879 0.02975 0.03227 Eigenvalues --- 0.03553 0.03683 0.04343 0.04554 0.04650 Eigenvalues --- 0.05016 0.05336 0.05458 0.05728 0.06353 Eigenvalues --- 0.06642 0.08005 0.09051 0.09360 0.09738 Eigenvalues --- 0.09807 0.10300 0.11416 0.11529 0.12765 Eigenvalues --- 0.12931 0.14058 0.14941 0.16609 0.17403 Eigenvalues --- 0.18979 0.21160 0.21505 0.21857 0.26892 Eigenvalues --- 0.27690 0.28925 0.29007 0.29377 0.29727 Eigenvalues --- 0.29990 0.30057 0.30118 0.30252 0.30320 Eigenvalues --- 0.30553 0.31091 0.31586 0.32687 0.34198 Eigenvalues --- 0.36904 0.41855 0.72181 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59023 0.56508 0.24514 -0.17226 -0.16961 D58 R13 D60 D65 D3 1 -0.11473 -0.10290 0.10182 0.09695 -0.09100 RFO step: Lambda0=6.908495955D-03 Lambda=-2.28988424D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.02677111 RMS(Int)= 0.00080213 Iteration 2 RMS(Cart)= 0.00100519 RMS(Int)= 0.00017573 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00017571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70582 -0.02571 0.00000 -0.04369 -0.04368 2.66214 R2 2.86583 -0.04589 0.00000 -0.01923 -0.01920 2.84662 R3 2.10057 -0.02375 0.00000 -0.01792 -0.01792 2.08265 R4 4.21114 -0.01422 0.00000 0.06814 0.06818 4.27932 R5 2.10239 -0.02506 0.00000 -0.01834 -0.01834 2.08405 R6 2.76136 0.03159 0.00000 0.02123 0.02115 2.78251 R7 2.70474 -0.02867 0.00000 -0.04429 -0.04427 2.66047 R8 4.20637 -0.01315 0.00000 0.06135 0.06143 4.26780 R9 2.10258 -0.02483 0.00000 -0.01819 -0.01819 2.08439 R10 2.76243 0.03338 0.00000 0.02219 0.02208 2.78452 R11 2.10053 -0.02384 0.00000 -0.01796 -0.01796 2.08258 R12 2.09672 -0.02840 0.00000 -0.02203 -0.02203 2.07469 R13 2.47070 0.08775 0.00000 0.02506 0.02512 2.49582 R14 2.85846 -0.01027 0.00000 -0.00491 -0.00504 2.85343 R15 2.09850 -0.02509 0.00000 -0.02047 -0.02047 2.07804 R16 2.76729 -0.00792 0.00000 0.00663 0.00668 2.77397 R17 2.10110 -0.02389 0.00000 -0.01717 -0.01717 2.08393 R18 2.10566 -0.01437 0.00000 -0.01250 -0.01250 2.09316 R19 2.87890 -0.00216 0.00000 0.00307 0.00287 2.88177 R20 2.10150 -0.02270 0.00000 -0.01677 -0.01677 2.08473 R21 2.10567 -0.01447 0.00000 -0.01249 -0.01249 2.09319 R22 2.78052 -0.01971 0.00000 -0.02473 -0.02461 2.75591 R23 2.50995 -0.17156 0.00000 -0.17112 -0.17112 2.33883 R24 2.69230 -0.01446 0.00000 -0.00981 -0.00974 2.68256 R25 2.52350 -0.17278 0.00000 -0.17025 -0.17025 2.35324 A1 2.03023 0.01295 0.00000 0.00956 0.00947 2.03970 A2 2.01537 0.00279 0.00000 0.01064 0.01046 2.02582 A3 1.92536 0.00100 0.00000 0.00363 0.00338 1.92874 A4 1.67666 -0.01185 0.00000 -0.00688 -0.00691 1.66975 A5 2.03135 0.01246 0.00000 0.01133 0.01124 2.04258 A6 2.06119 -0.00275 0.00000 0.00728 0.00733 2.06852 A7 1.90543 -0.01248 0.00000 -0.01639 -0.01634 1.88909 A8 1.68680 0.02357 0.00000 0.00387 0.00387 1.69067 A9 2.01709 -0.00931 0.00000 -0.00639 -0.00657 2.01052 A10 1.67570 -0.01342 0.00000 -0.00853 -0.00857 1.66713 A11 2.03240 0.01326 0.00000 0.01269 0.01259 2.04499 A12 2.06123 -0.00182 0.00000 0.00722 0.00727 2.06850 A13 1.90574 -0.01062 0.00000 -0.01612 -0.01607 1.88967 A14 1.68790 0.02289 0.00000 0.00565 0.00570 1.69360 A15 2.01573 -0.01073 0.00000 -0.00792 -0.00808 2.00765 A16 2.02886 0.00957 0.00000 0.00816 0.00810 2.03696 A17 1.92608 0.00236 0.00000 0.00423 0.00397 1.93005 A18 2.01570 0.00389 0.00000 0.01114 0.01096 2.02666 A19 1.89798 -0.01048 0.00000 -0.01837 -0.01834 1.87963 A20 1.90682 -0.01398 0.00000 -0.01310 -0.01303 1.89380 A21 1.72483 0.01540 0.00000 0.00049 0.00041 1.72524 A22 1.93769 0.01546 0.00000 0.01886 0.01870 1.95639 A23 2.15814 -0.00626 0.00000 0.00104 0.00083 2.15897 A24 1.81913 -0.00267 0.00000 0.00659 0.00654 1.82567 A25 1.91071 -0.00971 0.00000 -0.00788 -0.00790 1.90281 A26 1.89599 -0.01455 0.00000 -0.02065 -0.02065 1.87534 A27 1.69988 0.02297 0.00000 0.00672 0.00643 1.70631 A28 1.94289 0.02205 0.00000 0.02474 0.02475 1.96764 A29 2.00889 -0.03027 0.00000 -0.02448 -0.02437 1.98452 A30 1.98671 0.00777 0.00000 0.01635 0.01646 2.00317 A31 2.00405 -0.00437 0.00000 -0.00548 -0.00544 1.99861 A32 1.70293 0.01739 0.00000 0.01802 0.01806 1.72099 A33 2.01732 -0.00715 0.00000 -0.00689 -0.00699 2.01033 A34 1.87193 -0.00442 0.00000 -0.00462 -0.00461 1.86732 A35 1.93112 0.00768 0.00000 0.00852 0.00852 1.93964 A36 1.91646 -0.00902 0.00000 -0.00953 -0.00946 1.90700 A37 2.01631 -0.00939 0.00000 -0.00797 -0.00804 2.00827 A38 2.00387 -0.00479 0.00000 -0.00557 -0.00552 1.99835 A39 1.70340 0.01900 0.00000 0.01842 0.01844 1.72184 A40 1.93241 0.01007 0.00000 0.00984 0.00982 1.94223 A41 1.91625 -0.00984 0.00000 -0.00966 -0.00956 1.90669 A42 1.87143 -0.00509 0.00000 -0.00520 -0.00518 1.86625 A43 1.74525 0.01698 0.00000 0.01632 0.01640 1.76165 A44 2.17567 0.02576 0.00000 0.03955 0.03964 2.21531 A45 2.29853 -0.03729 0.00000 -0.04589 -0.04656 2.25197 A46 1.84254 0.00542 0.00000 0.00183 0.00185 1.84439 A47 2.14060 0.03001 0.00000 0.04340 0.04340 2.18400 A48 2.28248 -0.03404 0.00000 -0.04244 -0.04262 2.23986 A49 1.84267 0.01426 0.00000 0.00503 0.00493 1.84760 D1 -1.13309 -0.01795 0.00000 -0.01332 -0.01339 -1.14648 D2 -3.13888 -0.00061 0.00000 0.00601 0.00604 -3.13284 D3 0.62752 0.00197 0.00000 -0.01121 -0.01132 0.61620 D4 1.16484 0.00060 0.00000 0.01417 0.01420 1.17904 D5 -0.84095 0.01793 0.00000 0.03350 0.03362 -0.80732 D6 2.92545 0.02052 0.00000 0.01628 0.01627 2.94172 D7 0.00137 0.00010 0.00000 0.00044 0.00044 0.00181 D8 2.34021 0.01787 0.00000 0.02957 0.02958 2.36978 D9 -2.33758 -0.01798 0.00000 -0.02873 -0.02874 -2.36632 D10 0.00126 -0.00021 0.00000 0.00040 0.00040 0.00166 D11 -1.08580 -0.01114 0.00000 -0.01207 -0.01220 -1.09800 D12 1.03160 -0.00721 0.00000 -0.00831 -0.00831 1.02330 D13 2.92570 -0.00758 0.00000 -0.00456 -0.00462 2.92108 D14 1.02034 -0.00698 0.00000 -0.00812 -0.00819 1.01215 D15 3.13775 -0.00305 0.00000 -0.00436 -0.00430 3.13345 D16 -1.25135 -0.00342 0.00000 -0.00061 -0.00061 -1.25196 D17 3.11541 -0.01045 0.00000 -0.01891 -0.01908 3.09633 D18 -1.05037 -0.00652 0.00000 -0.01515 -0.01518 -1.06556 D19 0.84372 -0.00689 0.00000 -0.01140 -0.01150 0.83222 D20 -0.62390 0.00540 0.00000 0.01684 0.01678 -0.60712 D21 -2.90586 0.00473 0.00000 0.01587 0.01583 -2.89004 D22 1.40502 0.00162 0.00000 0.01347 0.01342 1.41844 D23 1.13074 0.00443 0.00000 0.01266 0.01260 1.14333 D24 -1.15123 0.00376 0.00000 0.01170 0.01164 -1.13959 D25 -3.12353 0.00065 0.00000 0.00929 0.00923 -3.11429 D26 3.13752 0.00036 0.00000 -0.00640 -0.00639 3.13112 D27 0.85555 -0.00031 0.00000 -0.00736 -0.00735 0.84821 D28 -1.11675 -0.00342 0.00000 -0.00977 -0.00975 -1.12650 D29 1.13251 0.01690 0.00000 0.01415 0.01424 1.14675 D30 -1.16542 -0.00129 0.00000 -0.01326 -0.01327 -1.17869 D31 3.13846 0.00107 0.00000 -0.00539 -0.00545 3.13301 D32 0.84053 -0.01712 0.00000 -0.03280 -0.03296 0.80757 D33 -0.62884 -0.00154 0.00000 0.01093 0.01102 -0.61782 D34 -2.92677 -0.01973 0.00000 -0.01648 -0.01648 -2.94326 D35 -1.04155 -0.00195 0.00000 -0.00285 -0.00281 -1.04436 D36 1.08337 0.01003 0.00000 0.00975 0.00987 1.09323 D37 -3.13552 0.02423 0.00000 0.02407 0.02405 -3.11147 D38 3.13467 -0.00689 0.00000 -0.00763 -0.00765 3.12701 D39 -1.02360 0.00509 0.00000 0.00497 0.00502 -1.01858 D40 1.04070 0.01929 0.00000 0.01929 0.01921 1.05990 D41 1.04049 -0.00214 0.00000 0.00395 0.00401 1.04450 D42 -3.11778 0.00983 0.00000 0.01655 0.01669 -3.10109 D43 -1.05348 0.02404 0.00000 0.03087 0.03087 -1.02261 D44 2.90474 -0.00504 0.00000 -0.01635 -0.01631 2.88843 D45 -1.40577 -0.00191 0.00000 -0.01347 -0.01342 -1.41919 D46 0.62351 -0.00482 0.00000 -0.01650 -0.01645 0.60706 D47 1.15058 -0.00208 0.00000 -0.01128 -0.01124 1.13934 D48 3.12325 0.00105 0.00000 -0.00840 -0.00836 3.11490 D49 -1.13065 -0.00186 0.00000 -0.01143 -0.01139 -1.14204 D50 -0.85673 0.00074 0.00000 0.00697 0.00693 -0.84979 D51 1.11595 0.00388 0.00000 0.00985 0.00982 1.12576 D52 -3.13796 0.00096 0.00000 0.00682 0.00678 -3.13117 D53 0.00518 0.00382 0.00000 0.00574 0.00565 0.01083 D54 -2.09128 0.01434 0.00000 0.02096 0.02106 -2.07022 D55 1.89795 0.01000 0.00000 -0.00380 -0.00381 1.89413 D56 2.09832 -0.00853 0.00000 -0.01371 -0.01399 2.08433 D57 0.00186 0.00199 0.00000 0.00150 0.00143 0.00329 D58 -2.29210 -0.00235 0.00000 -0.02325 -0.02345 -2.31555 D59 -1.82472 -0.00728 0.00000 0.00703 0.00707 -1.81766 D60 2.36200 0.00324 0.00000 0.02224 0.02248 2.38448 D61 0.06804 -0.00111 0.00000 -0.00252 -0.00239 0.06565 D62 -1.68609 0.00411 0.00000 0.00590 0.00574 -1.68035 D63 1.63618 0.00156 0.00000 -0.00244 -0.00271 1.63347 D64 2.50955 0.00832 0.00000 0.02924 0.02914 2.53869 D65 -0.45137 0.00577 0.00000 0.02090 0.02069 -0.43068 D66 0.27842 -0.00632 0.00000 -0.00612 -0.00624 0.27218 D67 -2.68250 -0.00887 0.00000 -0.01445 -0.01469 -2.69719 D68 1.64812 -0.00298 0.00000 -0.00791 -0.00796 1.64016 D69 -1.83285 0.00157 0.00000 0.00546 0.00598 -1.82687 D70 -0.36946 0.00611 0.00000 0.00637 0.00632 -0.36313 D71 2.43275 0.01066 0.00000 0.01974 0.02027 2.45302 D72 -2.64233 -0.00454 0.00000 -0.02235 -0.02249 -2.66482 D73 0.15988 0.00001 0.00000 -0.00898 -0.00855 0.15133 D74 0.00097 0.00051 0.00000 0.00013 0.00013 0.00110 D75 2.31659 -0.00540 0.00000 -0.00580 -0.00585 2.31074 D76 -1.90356 -0.01164 0.00000 -0.01219 -0.01223 -1.91579 D77 -2.31458 0.00605 0.00000 0.00622 0.00626 -2.30832 D78 0.00104 0.00014 0.00000 0.00029 0.00029 0.00132 D79 2.06407 -0.00610 0.00000 -0.00610 -0.00610 2.05798 D80 1.90561 0.01240 0.00000 0.01262 0.01265 1.91826 D81 -2.06196 0.00649 0.00000 0.00669 0.00667 -2.05529 D82 0.00108 0.00025 0.00000 0.00030 0.00029 0.00137 D83 0.51861 0.00156 0.00000 -0.00387 -0.00410 0.51450 D84 -2.24748 -0.02363 0.00000 -0.04569 -0.04435 -2.29184 D85 -0.50835 0.00350 0.00000 0.00780 0.00805 -0.50030 D86 2.43209 0.01626 0.00000 0.03024 0.02956 2.46166 Item Value Threshold Converged? Maximum Force 0.172777 0.000450 NO RMS Force 0.024746 0.000300 NO Maximum Displacement 0.152730 0.001800 NO RMS Displacement 0.026579 0.001200 NO Predicted change in Energy=-8.243909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130507 -0.024401 -0.006641 2 6 0 0.237139 -0.201717 0.280873 3 6 0 -0.715387 2.405506 0.277710 4 6 0 -1.648163 1.390229 -0.007274 5 1 0 -1.518119 -0.577787 -0.877346 6 1 0 -2.302689 1.562910 -0.876926 7 6 0 0.994306 0.848137 -1.577230 8 1 0 0.648916 0.275728 -2.448086 9 6 0 0.529377 2.084328 -1.579135 10 1 0 -0.112180 2.295794 -2.446843 11 1 0 -1.084494 3.444903 0.271058 12 1 0 0.620877 -1.235606 0.273700 13 6 0 0.348673 2.128071 1.258536 14 1 0 1.178582 2.854217 1.250926 15 1 0 -0.229859 2.307479 2.185904 16 6 0 0.871534 0.695544 1.260949 17 1 0 1.974459 0.671849 1.255964 18 1 0 0.542227 0.188257 2.188926 19 6 0 1.553777 3.100512 -1.309379 20 6 0 2.446830 0.988292 -1.189234 21 8 0 2.575470 2.295218 -0.650235 22 8 0 1.663704 4.207733 -1.851383 23 8 0 3.349127 0.183513 -1.487430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408744 0.000000 3 C 2.481457 2.775776 0.000000 4 C 1.506369 2.484288 1.407861 0.000000 5 H 1.102092 2.136312 3.298268 2.155696 0.000000 6 H 2.156609 3.302292 2.136043 1.102052 2.279942 7 C 2.782607 2.264518 2.964667 3.121100 2.972436 8 H 3.035964 2.800845 3.718500 3.532173 2.809226 9 C 3.110416 2.961593 2.258421 2.773842 3.430977 10 H 3.517794 3.714838 2.792684 3.021719 3.563349 11 H 3.480704 3.878743 1.103009 2.148691 4.205817 12 H 2.147779 1.102829 3.878571 3.481738 2.516533 13 C 2.902031 2.529067 1.473504 2.476700 3.920278 14 H 3.898693 3.341564 2.176145 3.422983 4.855964 15 H 3.325070 3.184855 1.971434 2.768206 4.400895 16 C 2.476545 1.472442 2.531610 2.905142 3.450235 17 H 3.423411 2.175362 3.346314 3.903233 4.279100 18 H 2.768353 1.971250 3.185990 3.326535 3.772780 19 C 4.320600 3.894503 2.854994 3.856548 4.811765 20 C 3.901463 2.908620 3.762982 4.281069 4.274423 21 O 4.419176 3.545341 3.420963 4.367091 5.006317 22 O 5.396447 5.101456 3.666215 4.723084 5.828717 23 O 4.722614 3.599967 4.957141 5.349760 4.964057 6 7 8 9 10 6 H 0.000000 7 C 3.445505 0.000000 8 H 3.582925 1.097879 0.000000 9 C 2.964046 1.320731 2.010074 0.000000 10 H 2.792864 2.018972 2.158688 1.099650 0.000000 11 H 2.518683 3.805360 4.521296 2.806947 3.106900 12 H 4.207478 2.812006 3.113365 3.803069 4.517689 13 C 3.450990 3.177521 4.154560 2.843755 3.737693 14 H 4.279542 3.472287 4.540026 3.003904 3.956184 15 H 3.772524 4.217753 5.135575 3.847305 4.634256 16 C 3.924096 2.844929 3.739351 3.179917 4.156467 17 H 4.861811 3.003126 3.953980 3.481543 4.549949 18 H 4.402575 3.850162 4.639064 4.218238 5.134229 19 C 4.174154 2.336224 3.177236 1.467922 2.171821 20 C 4.794336 1.509970 2.307585 2.242754 3.136825 21 O 4.938026 2.335261 3.319973 2.256951 3.232841 22 O 4.865894 3.436588 4.104450 2.422739 2.676536 23 O 5.849656 2.448463 2.867491 3.401838 4.166875 11 12 13 14 15 11 H 0.000000 12 H 4.981512 0.000000 13 C 2.182459 3.515441 0.000000 14 H 2.535855 4.241775 1.102766 0.000000 15 H 2.385534 4.115061 1.107655 1.776743 0.000000 16 C 3.516377 2.183307 1.524967 2.180424 2.160311 17 H 4.244651 2.536811 2.182606 2.322967 2.898119 18 H 4.114630 2.387815 2.160085 2.896918 2.255489 19 C 3.094650 4.709391 2.998683 2.599345 4.003407 20 C 4.542866 3.228003 3.419494 3.323328 4.505162 21 O 3.945363 4.140147 2.937681 2.424498 3.989200 22 O 3.555173 5.935773 3.965589 3.419308 4.847291 23 O 5.778056 3.543843 4.508255 4.398013 5.551014 16 17 18 19 20 16 C 0.000000 17 H 1.103190 0.000000 18 H 1.107666 1.776392 0.000000 19 C 3.585514 3.557578 4.662896 0.000000 20 C 2.927568 2.510431 3.959739 2.296400 0.000000 21 O 3.019103 2.574906 4.078505 1.458364 1.419551 22 O 4.759161 4.717483 5.808442 1.237655 3.378835 23 O 3.735536 3.107152 4.625398 3.429850 1.245283 21 22 23 21 O 0.000000 22 O 2.435526 0.000000 23 O 2.399738 4.378066 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 2.388050 0.545891 -0.839029 2 6 0 1.519652 1.326009 -0.050447 3 6 0 1.318655 -1.429725 0.214993 4 6 0 2.280188 -0.949636 -0.694425 5 1 0 2.460610 0.826771 -1.902254 6 1 0 2.299037 -1.436822 -1.682764 7 6 0 -0.384182 0.633699 -1.062457 8 1 0 -0.337998 0.950348 -2.112665 9 6 0 -0.469221 -0.678835 -0.942646 10 1 0 -0.473726 -1.194861 -1.913690 11 1 0 1.227476 -2.523865 0.320697 12 1 0 1.590424 2.421057 -0.160425 13 6 0 1.071068 -0.661517 1.447783 14 1 0 0.149918 -0.942756 1.984887 15 1 0 1.923126 -1.034366 2.049348 16 6 0 1.182236 0.852419 1.302309 17 1 0 0.320481 1.363402 1.764158 18 1 0 2.088421 1.204635 1.833059 19 6 0 -1.510772 -1.119760 -0.006939 20 6 0 -1.384853 1.172365 -0.068220 21 8 0 -1.693187 0.086337 0.792360 22 8 0 -2.270357 -2.087539 -0.141943 23 8 0 -1.950544 2.278825 -0.148652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2137819 0.8392797 0.6573253 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2412595814 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001224 -0.000226 -0.004075 Ang= -0.49 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.485936117 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0033 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 0.017612045 0.066302130 -0.043550436 2 6 -0.038868142 -0.024558622 -0.016596069 3 6 -0.046015147 -0.006094913 -0.014473658 4 6 0.056117396 -0.039577725 -0.043787732 5 1 -0.006035950 -0.009650819 0.031362983 6 1 -0.010604482 0.003469863 0.031330320 7 6 0.032412751 -0.044256915 -0.004532786 8 1 0.016522591 -0.013317952 0.028739486 9 6 -0.065018665 0.072286401 -0.034758497 10 1 -0.002988493 0.012236419 0.029100268 11 1 0.013841564 -0.014995610 -0.014159418 12 1 0.001592188 0.020788035 -0.014255234 13 6 0.000043572 0.024374340 0.038697657 14 1 -0.015070974 -0.009943026 -0.002769047 15 1 0.019711166 -0.003430843 -0.000245366 16 6 0.014871997 -0.016965558 0.037856848 17 1 -0.017104453 -0.002676550 -0.002522734 18 1 0.013320691 0.015307781 -0.000188791 19 6 0.011981267 0.021973644 -0.051241055 20 6 0.035571497 -0.065855548 -0.039364270 21 8 0.014249131 0.012625382 -0.016046296 22 8 0.005138258 -0.066093827 0.061941277 23 8 -0.051279809 0.068053916 0.039462550 ------------------------------------------------------------------- Cartesian Forces: Max 0.072286401 RMS 0.032076658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090586272 RMS 0.015728991 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08078 0.00131 0.00397 0.00657 0.00997 Eigenvalues --- 0.01379 0.01697 0.01809 0.02033 0.02314 Eigenvalues --- 0.02434 0.02755 0.02862 0.02957 0.03223 Eigenvalues --- 0.03538 0.03666 0.04322 0.04550 0.04635 Eigenvalues --- 0.05021 0.05326 0.05490 0.05725 0.06318 Eigenvalues --- 0.06675 0.08011 0.09048 0.09358 0.09690 Eigenvalues --- 0.09796 0.10268 0.11353 0.11554 0.12927 Eigenvalues --- 0.13856 0.14114 0.15598 0.16609 0.17412 Eigenvalues --- 0.20625 0.21304 0.21602 0.25709 0.27505 Eigenvalues --- 0.28721 0.29000 0.29374 0.29704 0.29960 Eigenvalues --- 0.30026 0.30118 0.30142 0.30276 0.30548 Eigenvalues --- 0.30893 0.31583 0.32528 0.33158 0.36900 Eigenvalues --- 0.41783 0.48180 0.72021 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.58278 0.55556 0.21839 -0.17458 -0.17107 D58 D60 D65 R13 D3 1 -0.12498 0.11213 0.10328 -0.09345 -0.09162 RFO step: Lambda0=1.293925398D-03 Lambda=-1.12173905D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.03381653 RMS(Int)= 0.00168765 Iteration 2 RMS(Cart)= 0.00162592 RMS(Int)= 0.00065090 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00065089 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66214 -0.01810 0.00000 -0.03779 -0.03769 2.62445 R2 2.84662 -0.03875 0.00000 -0.10228 -0.10203 2.74460 R3 2.08265 -0.01781 0.00000 -0.02905 -0.02905 2.05360 R4 4.27932 -0.00994 0.00000 0.01270 0.01268 4.29200 R5 2.08405 -0.01884 0.00000 -0.03022 -0.03022 2.05382 R6 2.78251 0.02444 0.00000 0.03448 0.03438 2.81690 R7 2.66047 -0.02005 0.00000 -0.03699 -0.03685 2.62362 R8 4.26780 -0.00979 0.00000 0.00079 0.00086 4.26866 R9 2.08439 -0.01868 0.00000 -0.03024 -0.03024 2.05414 R10 2.78452 0.02566 0.00000 0.03482 0.03465 2.81916 R11 2.08258 -0.01788 0.00000 -0.02915 -0.02915 2.05343 R12 2.07469 -0.02105 0.00000 -0.03400 -0.03400 2.04069 R13 2.49582 0.06392 0.00000 0.05114 0.05091 2.54673 R14 2.85343 -0.00590 0.00000 -0.01665 -0.01713 2.83630 R15 2.07804 -0.01887 0.00000 -0.03384 -0.03384 2.04420 R16 2.77397 -0.00242 0.00000 0.00999 0.01027 2.78424 R17 2.08393 -0.01787 0.00000 -0.02712 -0.02712 2.05681 R18 2.09316 -0.01106 0.00000 -0.02112 -0.02112 2.07204 R19 2.88177 -0.00058 0.00000 0.01054 0.01021 2.89198 R20 2.08473 -0.01703 0.00000 -0.02670 -0.02670 2.05802 R21 2.09319 -0.01113 0.00000 -0.02113 -0.02113 2.07206 R22 2.75591 -0.01405 0.00000 -0.05094 -0.05050 2.70541 R23 2.33883 -0.08580 0.00000 -0.06439 -0.06439 2.27444 R24 2.68256 -0.00874 0.00000 -0.01287 -0.01280 2.66976 R25 2.35324 -0.09059 0.00000 -0.09839 -0.09839 2.25486 A1 2.03970 0.00996 0.00000 0.01745 0.01724 2.05694 A2 2.02582 0.00286 0.00000 0.01858 0.01713 2.04296 A3 1.92874 0.00142 0.00000 0.02247 0.02105 1.94979 A4 1.66975 -0.00912 0.00000 -0.01613 -0.01610 1.65365 A5 2.04258 0.00967 0.00000 0.02133 0.02090 2.06349 A6 2.06852 -0.00117 0.00000 0.00982 0.00998 2.07849 A7 1.88909 -0.01030 0.00000 -0.03156 -0.03151 1.85759 A8 1.69067 0.01754 0.00000 0.01802 0.01813 1.70880 A9 2.01052 -0.00734 0.00000 -0.01308 -0.01333 1.99719 A10 1.66713 -0.01066 0.00000 -0.02149 -0.02153 1.64560 A11 2.04499 0.01046 0.00000 0.02357 0.02307 2.06806 A12 2.06850 -0.00052 0.00000 0.00944 0.00962 2.07811 A13 1.88967 -0.00883 0.00000 -0.03046 -0.03040 1.85926 A14 1.69360 0.01731 0.00000 0.02208 0.02237 1.71597 A15 2.00765 -0.00852 0.00000 -0.01474 -0.01493 1.99272 A16 2.03696 0.00748 0.00000 0.01696 0.01681 2.05377 A17 1.93005 0.00241 0.00000 0.02271 0.02126 1.95131 A18 2.02666 0.00373 0.00000 0.01895 0.01748 2.04414 A19 1.87963 -0.00950 0.00000 -0.04223 -0.04209 1.83754 A20 1.89380 -0.01074 0.00000 -0.01918 -0.01921 1.87458 A21 1.72524 0.01061 0.00000 0.00198 0.00175 1.72700 A22 1.95639 0.01285 0.00000 0.04363 0.04339 1.99979 A23 2.15897 -0.00544 0.00000 -0.01039 -0.01168 2.14729 A24 1.82567 -0.00004 0.00000 0.01706 0.01696 1.84263 A25 1.90281 -0.00710 0.00000 -0.00802 -0.00837 1.89444 A26 1.87534 -0.01278 0.00000 -0.04654 -0.04634 1.82900 A27 1.70631 0.01630 0.00000 0.01175 0.01093 1.71724 A28 1.96764 0.01824 0.00000 0.05198 0.05211 2.01975 A29 1.98452 -0.02314 0.00000 -0.04905 -0.04850 1.93602 A30 2.00317 0.00687 0.00000 0.02924 0.02942 2.03258 A31 1.99861 -0.00387 0.00000 -0.01375 -0.01377 1.98483 A32 1.72099 0.01471 0.00000 0.04135 0.04145 1.76244 A33 2.01033 -0.00619 0.00000 -0.01840 -0.01843 1.99190 A34 1.86732 -0.00354 0.00000 -0.00750 -0.00738 1.85994 A35 1.93964 0.00625 0.00000 0.01357 0.01337 1.95302 A36 1.90700 -0.00706 0.00000 -0.01260 -0.01243 1.89457 A37 2.00827 -0.00778 0.00000 -0.01898 -0.01893 1.98934 A38 1.99835 -0.00419 0.00000 -0.01441 -0.01441 1.98394 A39 1.72184 0.01587 0.00000 0.04177 0.04182 1.76366 A40 1.94223 0.00802 0.00000 0.01535 0.01508 1.95732 A41 1.90669 -0.00762 0.00000 -0.01265 -0.01245 1.89424 A42 1.86625 -0.00406 0.00000 -0.00860 -0.00846 1.85780 A43 1.76165 0.01231 0.00000 0.03252 0.03264 1.79430 A44 2.21531 0.02262 0.00000 0.06198 0.06150 2.27681 A45 2.25197 -0.03005 0.00000 -0.07234 -0.07474 2.17722 A46 1.84439 0.00195 0.00000 -0.00031 -0.00042 1.84397 A47 2.18400 0.02578 0.00000 0.07215 0.07198 2.25598 A48 2.23986 -0.02644 0.00000 -0.06489 -0.06560 2.17426 A49 1.84760 0.01174 0.00000 0.01188 0.01168 1.85928 D1 -1.14648 -0.01375 0.00000 -0.02057 -0.02106 -1.16754 D2 -3.13284 0.00057 0.00000 0.01897 0.01900 -3.11385 D3 0.61620 0.00107 0.00000 -0.00694 -0.00733 0.60887 D4 1.17904 0.00327 0.00000 0.05698 0.05692 1.23595 D5 -0.80732 0.01759 0.00000 0.09652 0.09697 -0.71035 D6 2.94172 0.01809 0.00000 0.07061 0.07065 3.01236 D7 0.00181 0.00008 0.00000 0.00045 0.00046 0.00227 D8 2.36978 0.01635 0.00000 0.07250 0.07302 2.44280 D9 -2.36632 -0.01639 0.00000 -0.07143 -0.07194 -2.43826 D10 0.00166 -0.00013 0.00000 0.00062 0.00062 0.00228 D11 -1.09800 -0.00974 0.00000 -0.03378 -0.03422 -1.13222 D12 1.02330 -0.00609 0.00000 -0.01725 -0.01718 1.00612 D13 2.92108 -0.00482 0.00000 -0.00318 -0.00338 2.91770 D14 1.01215 -0.00638 0.00000 -0.02738 -0.02751 0.98464 D15 3.13345 -0.00274 0.00000 -0.01085 -0.01046 3.12298 D16 -1.25196 -0.00146 0.00000 0.00322 0.00333 -1.24863 D17 3.09633 -0.00997 0.00000 -0.04398 -0.04445 3.05188 D18 -1.06556 -0.00633 0.00000 -0.02745 -0.02741 -1.09296 D19 0.83222 -0.00505 0.00000 -0.01338 -0.01361 0.81861 D20 -0.60712 0.00458 0.00000 0.01843 0.01837 -0.58875 D21 -2.89004 0.00467 0.00000 0.02917 0.02883 -2.86120 D22 1.41844 0.00198 0.00000 0.02088 0.02065 1.43909 D23 1.14333 0.00382 0.00000 0.01224 0.01247 1.15580 D24 -1.13959 0.00391 0.00000 0.02298 0.02293 -1.11665 D25 -3.11429 0.00122 0.00000 0.01469 0.01475 -3.09954 D26 3.13112 -0.00062 0.00000 -0.01846 -0.01823 3.11290 D27 0.84821 -0.00053 0.00000 -0.00773 -0.00776 0.84045 D28 -1.12650 -0.00322 0.00000 -0.01601 -0.01594 -1.14244 D29 1.14675 0.01303 0.00000 0.02201 0.02259 1.16934 D30 -1.17869 -0.00370 0.00000 -0.05564 -0.05548 -1.23417 D31 3.13301 -0.00027 0.00000 -0.01883 -0.01895 3.11406 D32 0.80757 -0.01700 0.00000 -0.09648 -0.09702 0.71055 D33 -0.61782 -0.00078 0.00000 0.00685 0.00720 -0.61061 D34 -2.94326 -0.01751 0.00000 -0.07080 -0.07086 -3.01412 D35 -1.04436 -0.00150 0.00000 -0.00505 -0.00486 -1.04922 D36 1.09323 0.00862 0.00000 0.02488 0.02524 1.11848 D37 -3.11147 0.01905 0.00000 0.04673 0.04667 -3.06480 D38 3.12701 -0.00552 0.00000 -0.01194 -0.01212 3.11489 D39 -1.01858 0.00461 0.00000 0.01799 0.01798 -1.00060 D40 1.05990 0.01503 0.00000 0.03985 0.03941 1.09931 D41 1.04450 -0.00099 0.00000 0.00439 0.00453 1.04903 D42 -3.10109 0.00913 0.00000 0.03431 0.03463 -3.06646 D43 -1.02261 0.01956 0.00000 0.05617 0.05606 -0.96655 D44 2.88843 -0.00507 0.00000 -0.03147 -0.03115 2.85728 D45 -1.41919 -0.00230 0.00000 -0.02189 -0.02165 -1.44084 D46 0.60706 -0.00427 0.00000 -0.01932 -0.01927 0.58778 D47 1.13934 -0.00254 0.00000 -0.02134 -0.02133 1.11801 D48 3.11490 0.00023 0.00000 -0.01176 -0.01183 3.10307 D49 -1.14204 -0.00174 0.00000 -0.00918 -0.00945 -1.15149 D50 -0.84979 0.00078 0.00000 0.00642 0.00638 -0.84342 D51 1.12576 0.00355 0.00000 0.01599 0.01588 1.14164 D52 -3.13117 0.00158 0.00000 0.01857 0.01825 -3.11292 D53 0.01083 0.00328 0.00000 0.01237 0.01212 0.02295 D54 -2.07022 0.01260 0.00000 0.04339 0.04375 -2.02647 D55 1.89413 0.00716 0.00000 -0.00282 -0.00298 1.89116 D56 2.08433 -0.00764 0.00000 -0.02590 -0.02699 2.05734 D57 0.00329 0.00167 0.00000 0.00513 0.00463 0.00792 D58 -2.31555 -0.00377 0.00000 -0.04108 -0.04209 -2.35764 D59 -1.81766 -0.00467 0.00000 0.00995 0.01028 -1.80737 D60 2.38448 0.00465 0.00000 0.04098 0.04191 2.42639 D61 0.06565 -0.00079 0.00000 -0.00523 -0.00482 0.06083 D62 -1.68035 0.00281 0.00000 0.00097 0.00065 -1.67970 D63 1.63347 -0.00113 0.00000 -0.03014 -0.03085 1.60262 D64 2.53869 0.00930 0.00000 0.06044 0.05981 2.59850 D65 -0.43068 0.00536 0.00000 0.02932 0.02831 -0.40237 D66 0.27218 -0.00504 0.00000 -0.01421 -0.01467 0.25750 D67 -2.69719 -0.00898 0.00000 -0.04532 -0.04617 -2.74336 D68 1.64016 -0.00287 0.00000 -0.00605 -0.00631 1.63385 D69 -1.82687 0.00414 0.00000 0.04058 0.04211 -1.78476 D70 -0.36313 0.00454 0.00000 0.01404 0.01405 -0.34908 D71 2.45302 0.01154 0.00000 0.06066 0.06248 2.51549 D72 -2.66482 -0.00609 0.00000 -0.04303 -0.04361 -2.70844 D73 0.15133 0.00092 0.00000 0.00359 0.00481 0.15614 D74 0.00110 0.00041 0.00000 0.00056 0.00056 0.00166 D75 2.31074 -0.00520 0.00000 -0.02338 -0.02349 2.28724 D76 -1.91579 -0.01015 0.00000 -0.03264 -0.03275 -1.94854 D77 -2.30832 0.00576 0.00000 0.02470 0.02479 -2.28352 D78 0.00132 0.00015 0.00000 0.00075 0.00074 0.00206 D79 2.05798 -0.00480 0.00000 -0.00851 -0.00851 2.04946 D80 1.91826 0.01074 0.00000 0.03360 0.03369 1.95194 D81 -2.05529 0.00513 0.00000 0.00966 0.00963 -2.04566 D82 0.00137 0.00018 0.00000 0.00039 0.00038 0.00175 D83 0.51450 0.00119 0.00000 -0.01034 -0.01142 0.50309 D84 -2.29184 -0.02046 0.00000 -0.09515 -0.09061 -2.38245 D85 -0.50030 0.00296 0.00000 0.01869 0.01969 -0.48061 D86 2.46166 0.01416 0.00000 0.06971 0.06704 2.52870 Item Value Threshold Converged? Maximum Force 0.090586 0.000450 NO RMS Force 0.015729 0.000300 NO Maximum Displacement 0.181691 0.001800 NO RMS Displacement 0.033801 0.001200 NO Predicted change in Energy=-5.845292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117067 0.006881 -0.036206 2 6 0 0.223716 -0.188327 0.268678 3 6 0 -0.727847 2.387557 0.265031 4 6 0 -1.621492 1.368850 -0.036924 5 1 0 -1.526668 -0.574015 -0.858241 6 1 0 -2.312275 1.542937 -0.857456 7 6 0 0.993995 0.839748 -1.604345 8 1 0 0.658798 0.223707 -2.425501 9 6 0 0.501469 2.094191 -1.607197 10 1 0 -0.171666 2.332450 -2.419779 11 1 0 -1.084883 3.414015 0.242857 12 1 0 0.613866 -1.202452 0.245289 13 6 0 0.345744 2.135726 1.269801 14 1 0 1.152392 2.865894 1.241052 15 1 0 -0.199183 2.308543 2.205455 16 6 0 0.875344 0.699919 1.272869 17 1 0 1.963512 0.663661 1.247868 18 1 0 0.570153 0.217902 2.209246 19 6 0 1.562283 3.076659 -1.323997 20 6 0 2.438385 0.974787 -1.219352 21 8 0 2.573006 2.280298 -0.696422 22 8 0 1.733435 4.187220 -1.755236 23 8 0 3.348580 0.232556 -1.430087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388797 0.000000 3 C 2.431019 2.746027 0.000000 4 C 1.452379 2.433718 1.388360 0.000000 5 H 1.086717 2.117201 3.266614 2.111464 0.000000 6 H 2.112449 3.270581 2.117492 1.086628 2.258023 7 C 2.758498 2.271229 2.975738 3.094758 2.984818 8 H 2.984868 2.760012 3.720751 3.495193 2.805161 9 C 3.073196 2.967480 2.258875 2.738401 3.434181 10 H 3.461715 3.706540 2.742367 2.951020 3.566787 11 H 3.418694 3.832749 1.087006 2.132821 4.160766 12 H 2.130224 1.086837 3.832590 3.418781 2.488894 13 C 2.894383 2.533449 1.491838 2.483072 3.921376 14 H 3.867271 3.337097 2.171801 3.401293 4.839149 15 H 3.341437 3.188151 2.012704 2.816780 4.411076 16 C 2.482676 1.490638 2.536549 2.897795 3.454591 17 H 3.401495 2.170619 3.343830 3.873013 4.260151 18 H 2.816611 2.012671 3.189386 3.342644 3.799114 19 C 4.273272 3.871499 2.871335 3.835309 4.804786 20 C 3.870131 2.910640 3.771516 4.246884 4.272100 21 O 4.384169 3.541848 3.439698 4.342751 4.998060 22 O 5.343750 5.051821 3.657618 4.706521 5.839712 23 O 4.683571 3.581581 4.912709 5.285232 4.974496 6 7 8 9 10 6 H 0.000000 7 C 3.461754 0.000000 8 H 3.609212 1.079889 0.000000 9 C 2.963638 1.347671 2.047702 0.000000 10 H 2.765211 2.062002 2.266384 1.081743 0.000000 11 H 2.493614 3.789556 4.509836 2.771488 3.015524 12 H 4.161191 2.781407 3.028046 3.783145 4.496129 13 C 3.455675 3.218774 4.172418 2.881508 3.730873 14 H 4.261205 3.496662 4.546251 3.021878 3.929298 15 H 3.799044 4.253894 5.150575 3.882419 4.625378 16 C 3.925542 2.883053 3.735186 3.221577 4.170976 17 H 4.846428 3.017630 3.922942 3.512176 4.560205 18 H 4.412343 3.887134 4.635598 4.253282 5.142906 19 C 4.193109 2.324934 3.188876 1.473354 2.182010 20 C 4.798180 1.500906 2.277246 2.270491 3.177521 21 O 4.943238 2.322236 3.299010 2.270552 3.241281 22 O 4.915894 3.431488 4.160954 2.433193 2.740657 23 O 5.838689 2.437852 2.868075 3.406331 4.216773 11 12 13 14 15 11 H 0.000000 12 H 4.919097 0.000000 13 C 2.176081 3.502135 0.000000 14 H 2.510424 4.222913 1.088417 0.000000 15 H 2.420397 4.102485 1.096476 1.751419 0.000000 16 C 3.502817 2.177913 1.530369 2.183853 2.147556 17 H 4.226961 2.511790 2.187379 2.346868 2.880947 18 H 4.101337 2.424138 2.147316 2.878934 2.227706 19 C 3.094564 4.655421 3.015478 2.606129 4.018681 20 C 4.527836 3.195999 3.452941 3.359114 4.523822 21 O 3.943058 4.105434 2.974496 2.472827 4.013318 22 O 3.540217 5.856970 3.909624 3.325847 4.790774 23 O 5.707540 3.513516 4.464132 4.346572 5.487578 16 17 18 19 20 16 C 0.000000 17 H 1.089059 0.000000 18 H 1.096487 1.750542 0.000000 19 C 3.586710 3.549370 4.651948 0.000000 20 C 2.954626 2.531694 3.977241 2.279555 0.000000 21 O 3.042657 2.601011 4.087518 1.431642 1.412775 22 O 4.697554 4.635411 5.729383 1.203581 3.332244 23 O 3.693413 3.045605 4.578713 3.360213 1.193219 21 22 23 21 O 0.000000 22 O 2.337160 0.000000 23 O 2.309334 4.284131 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 2.360880 0.546268 -0.819163 2 6 0 1.512501 1.318761 -0.036689 3 6 0 1.341825 -1.411769 0.199402 4 6 0 2.272260 -0.897976 -0.693824 5 1 0 2.495306 0.852625 -1.853102 6 1 0 2.359730 -1.392802 -1.657285 7 6 0 -0.382618 0.642236 -1.089931 8 1 0 -0.294343 1.012585 -2.100480 9 6 0 -0.443085 -0.700226 -0.988167 10 1 0 -0.388863 -1.244728 -1.921305 11 1 0 1.246091 -2.491182 0.284746 12 1 0 1.555251 2.399368 -0.144746 13 6 0 1.067392 -0.672093 1.465556 14 1 0 0.148852 -0.979499 1.961979 15 1 0 1.894730 -1.021079 2.094826 16 6 0 1.163673 0.849613 1.334522 17 1 0 0.298490 1.354069 1.762344 18 1 0 2.036024 1.193822 1.902682 19 6 0 -1.502670 -1.109629 -0.049849 20 6 0 -1.393180 1.166451 -0.111830 21 8 0 -1.715012 0.075006 0.725491 22 8 0 -2.248283 -2.054028 -0.077724 23 8 0 -1.953346 2.219898 -0.096494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357852 0.8416807 0.6670043 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.1959074336 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.48D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002171 0.002735 -0.003298 Ang= -0.55 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.539889748 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0023 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 0.011508918 0.045273690 -0.035283856 2 6 -0.018690394 -0.014527832 -0.005623072 3 6 -0.022919772 -0.001049279 -0.004311420 4 6 0.038384574 -0.027463496 -0.035518462 5 1 -0.007126427 -0.012992095 0.022870303 6 1 -0.013707006 0.005217334 0.022835224 7 6 0.017043880 -0.018132416 0.000858588 8 1 0.009961144 -0.013661462 0.017926861 9 6 -0.036874370 0.040780770 -0.018056145 10 1 -0.005022904 0.009214165 0.017928770 11 1 0.008158688 -0.006233081 -0.013038512 12 1 0.002939184 0.010382146 -0.012962743 13 6 -0.005290321 0.015168583 0.024246954 14 1 -0.006289652 -0.004911837 -0.003410084 15 1 0.011558848 -0.001008542 0.000950453 16 6 0.005124526 -0.013936155 0.023636489 17 1 -0.007554118 -0.000666442 -0.003124181 18 1 0.008389873 0.008209895 0.000970109 19 6 0.014377460 -0.002694423 -0.022660069 20 6 -0.005004177 -0.012215836 -0.013148114 21 8 0.007120486 0.008471885 -0.008368778 22 8 -0.004059290 -0.020725020 0.029044175 23 8 -0.002029149 0.007499448 0.014237509 ------------------------------------------------------------------- Cartesian Forces: Max 0.045273690 RMS 0.017008834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038345433 RMS 0.007575482 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08039 -0.00537 0.00146 0.00433 0.00694 Eigenvalues --- 0.01286 0.01690 0.01703 0.01817 0.02351 Eigenvalues --- 0.02552 0.02793 0.02944 0.03177 0.03512 Eigenvalues --- 0.03550 0.03719 0.04306 0.04544 0.04649 Eigenvalues --- 0.05065 0.05301 0.05480 0.05784 0.06375 Eigenvalues --- 0.06639 0.07979 0.09016 0.09352 0.09656 Eigenvalues --- 0.09812 0.10187 0.11300 0.11560 0.12919 Eigenvalues --- 0.13777 0.15378 0.16128 0.16585 0.17391 Eigenvalues --- 0.20634 0.21279 0.21873 0.25688 0.27502 Eigenvalues --- 0.28715 0.28999 0.29369 0.29703 0.29954 Eigenvalues --- 0.30029 0.30117 0.30139 0.30287 0.30561 Eigenvalues --- 0.30961 0.31577 0.32653 0.33416 0.36881 Eigenvalues --- 0.41720 0.55063 0.72057 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.57974 0.55184 0.22233 -0.17352 -0.16922 D58 D60 D65 D3 D64 1 -0.12665 0.11576 0.10688 -0.09228 0.09109 RFO step: Lambda0=5.261517218D-04 Lambda=-6.76586400D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.03972600 RMS(Int)= 0.00211351 Iteration 2 RMS(Cart)= 0.00183054 RMS(Int)= 0.00068979 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00068976 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00068976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62445 -0.00560 0.00000 -0.01118 -0.01108 2.61337 R2 2.74460 -0.01949 0.00000 -0.08614 -0.08580 2.65880 R3 2.05360 -0.00767 0.00000 -0.01479 -0.01479 2.03881 R4 4.29200 -0.00996 0.00000 -0.02771 -0.02797 4.26403 R5 2.05382 -0.00835 0.00000 -0.01537 -0.01537 2.03845 R6 2.81690 0.01387 0.00000 0.02227 0.02223 2.83913 R7 2.62362 -0.00633 0.00000 -0.00588 -0.00566 2.61796 R8 4.26866 -0.01017 0.00000 -0.07159 -0.07147 4.19719 R9 2.05414 -0.00830 0.00000 -0.01477 -0.01477 2.03938 R10 2.81916 0.01443 0.00000 0.02398 0.02391 2.84308 R11 2.05343 -0.00769 0.00000 -0.01440 -0.01440 2.03903 R12 2.04069 -0.00893 0.00000 -0.01710 -0.01710 2.02359 R13 2.54673 0.03835 0.00000 0.03686 0.03673 2.58346 R14 2.83630 -0.00317 0.00000 -0.03135 -0.03174 2.80456 R15 2.04420 -0.00831 0.00000 -0.01787 -0.01787 2.02633 R16 2.78424 -0.00033 0.00000 0.01366 0.01412 2.79835 R17 2.05681 -0.00787 0.00000 -0.01167 -0.01167 2.04514 R18 2.07204 -0.00509 0.00000 -0.01264 -0.01264 2.05940 R19 2.89198 0.00237 0.00000 0.01712 0.01699 2.90897 R20 2.05802 -0.00745 0.00000 -0.01229 -0.01229 2.04574 R21 2.07206 -0.00512 0.00000 -0.01197 -0.01197 2.06009 R22 2.70541 -0.00552 0.00000 -0.01045 -0.01032 2.69509 R23 2.27444 -0.03011 0.00000 -0.10800 -0.10800 2.16643 R24 2.66976 -0.00120 0.00000 -0.02563 -0.02590 2.64386 R25 2.25486 -0.00873 0.00000 0.15157 0.15157 2.40642 A1 2.05694 0.00487 0.00000 0.00970 0.00951 2.06645 A2 2.04296 0.00167 0.00000 0.01621 0.01375 2.05671 A3 1.94979 0.00294 0.00000 0.04162 0.03944 1.98923 A4 1.65365 -0.00494 0.00000 -0.01494 -0.01487 1.63877 A5 2.06349 0.00516 0.00000 0.01504 0.01433 2.07782 A6 2.07849 -0.00017 0.00000 0.00799 0.00813 2.08663 A7 1.85759 -0.00641 0.00000 -0.03425 -0.03417 1.82341 A8 1.70880 0.00907 0.00000 0.01063 0.01067 1.71947 A9 1.99719 -0.00361 0.00000 -0.00118 -0.00146 1.99573 A10 1.64560 -0.00600 0.00000 -0.01309 -0.01293 1.63268 A11 2.06806 0.00563 0.00000 0.01461 0.01393 2.08199 A12 2.07811 0.00005 0.00000 0.00370 0.00388 2.08199 A13 1.85926 -0.00569 0.00000 -0.03673 -0.03682 1.82245 A14 1.71597 0.00932 0.00000 0.02113 0.02125 1.73722 A15 1.99272 -0.00419 0.00000 -0.00198 -0.00197 1.99075 A16 2.05377 0.00378 0.00000 0.01376 0.01358 2.06735 A17 1.95131 0.00340 0.00000 0.04199 0.03971 1.99102 A18 2.04414 0.00207 0.00000 0.01433 0.01154 2.05569 A19 1.83754 -0.00761 0.00000 -0.06031 -0.06025 1.77729 A20 1.87458 -0.00536 0.00000 -0.00924 -0.00917 1.86542 A21 1.72700 0.00465 0.00000 -0.01008 -0.01032 1.71667 A22 1.99979 0.00941 0.00000 0.05796 0.05771 2.05750 A23 2.14729 -0.00421 0.00000 -0.01633 -0.01934 2.12795 A24 1.84263 0.00118 0.00000 0.02233 0.02192 1.86455 A25 1.89444 -0.00377 0.00000 -0.00215 -0.00252 1.89192 A26 1.82900 -0.00921 0.00000 -0.05599 -0.05548 1.77352 A27 1.71724 0.00766 0.00000 0.00590 0.00536 1.72260 A28 2.01975 0.01224 0.00000 0.05367 0.05355 2.07330 A29 1.93602 -0.01257 0.00000 -0.03794 -0.03748 1.89853 A30 2.03258 0.00425 0.00000 0.02398 0.02353 2.05611 A31 1.98483 -0.00309 0.00000 -0.01558 -0.01580 1.96903 A32 1.76244 0.00923 0.00000 0.03986 0.03994 1.80238 A33 1.99190 -0.00331 0.00000 -0.01510 -0.01505 1.97685 A34 1.85994 -0.00177 0.00000 -0.00313 -0.00298 1.85695 A35 1.95302 0.00314 0.00000 0.00305 0.00267 1.95569 A36 1.89457 -0.00374 0.00000 -0.00415 -0.00412 1.89045 A37 1.98934 -0.00401 0.00000 -0.01427 -0.01419 1.97515 A38 1.98394 -0.00322 0.00000 -0.01611 -0.01628 1.96765 A39 1.76366 0.00975 0.00000 0.03752 0.03755 1.80121 A40 1.95732 0.00394 0.00000 0.00371 0.00329 1.96061 A41 1.89424 -0.00394 0.00000 -0.00245 -0.00240 1.89183 A42 1.85780 -0.00206 0.00000 -0.00358 -0.00341 1.85438 A43 1.79430 0.00643 0.00000 0.01885 0.01826 1.81256 A44 2.27681 0.00852 0.00000 0.04767 0.04650 2.32331 A45 2.17722 -0.01231 0.00000 -0.04408 -0.04625 2.13097 A46 1.84397 -0.00054 0.00000 0.00846 0.00826 1.85223 A47 2.25598 0.01124 0.00000 -0.00224 -0.00251 2.25347 A48 2.17426 -0.01002 0.00000 -0.00122 -0.00151 2.17275 A49 1.85928 0.00794 0.00000 0.01358 0.01325 1.87253 D1 -1.16754 -0.00737 0.00000 -0.00617 -0.00636 -1.17391 D2 -3.11385 0.00162 0.00000 0.03863 0.03878 -3.07507 D3 0.60887 0.00024 0.00000 -0.00096 -0.00113 0.60774 D4 1.23595 0.00657 0.00000 0.10163 0.10158 1.33754 D5 -0.71035 0.01555 0.00000 0.14643 0.14673 -0.56362 D6 3.01236 0.01418 0.00000 0.10684 0.10682 3.11918 D7 0.00227 0.00006 0.00000 0.00182 0.00182 0.00409 D8 2.44280 0.01262 0.00000 0.09699 0.09833 2.54114 D9 -2.43826 -0.01260 0.00000 -0.09122 -0.09243 -2.53069 D10 0.00228 -0.00004 0.00000 0.00395 0.00409 0.00636 D11 -1.13222 -0.00726 0.00000 -0.04172 -0.04175 -1.17397 D12 1.00612 -0.00319 0.00000 -0.01159 -0.01135 0.99477 D13 2.91770 -0.00160 0.00000 0.00614 0.00589 2.92359 D14 0.98464 -0.00541 0.00000 -0.04088 -0.04070 0.94394 D15 3.12298 -0.00135 0.00000 -0.01074 -0.01030 3.11268 D16 -1.24863 0.00025 0.00000 0.00698 0.00694 -1.24169 D17 3.05188 -0.00766 0.00000 -0.04867 -0.04878 3.00311 D18 -1.09296 -0.00360 0.00000 -0.01854 -0.01837 -1.11134 D19 0.81861 -0.00200 0.00000 -0.00081 -0.00113 0.81748 D20 -0.58875 0.00246 0.00000 0.00857 0.00855 -0.58020 D21 -2.86120 0.00363 0.00000 0.03211 0.03184 -2.82936 D22 1.43909 0.00184 0.00000 0.02165 0.02156 1.46065 D23 1.15580 0.00199 0.00000 -0.00072 -0.00057 1.15523 D24 -1.11665 0.00316 0.00000 0.02282 0.02272 -1.09394 D25 -3.09954 0.00137 0.00000 0.01237 0.01244 -3.08711 D26 3.11290 -0.00162 0.00000 -0.03462 -0.03445 3.07845 D27 0.84045 -0.00044 0.00000 -0.01108 -0.01116 0.82928 D28 -1.14244 -0.00224 0.00000 -0.02154 -0.02144 -1.16389 D29 1.16934 0.00721 0.00000 0.01659 0.01699 1.18632 D30 -1.23417 -0.00659 0.00000 -0.09456 -0.09431 -1.32848 D31 3.11406 -0.00150 0.00000 -0.03029 -0.03036 3.08370 D32 0.71055 -0.01530 0.00000 -0.14144 -0.14165 0.56890 D33 -0.61061 -0.00012 0.00000 -0.00100 -0.00086 -0.61148 D34 -3.01412 -0.01392 0.00000 -0.11216 -0.11216 -3.12628 D35 -1.04922 -0.00108 0.00000 -0.00137 -0.00135 -1.05057 D36 1.11848 0.00602 0.00000 0.02847 0.02855 1.14703 D37 -3.06480 0.01063 0.00000 0.03857 0.03838 -3.02642 D38 3.11489 -0.00325 0.00000 -0.00208 -0.00230 3.11260 D39 -1.00060 0.00385 0.00000 0.02776 0.02760 -0.97300 D40 1.09931 0.00846 0.00000 0.03786 0.03743 1.13674 D41 1.04903 -0.00070 0.00000 0.00327 0.00340 1.05243 D42 -3.06646 0.00640 0.00000 0.03311 0.03330 -3.03316 D43 -0.96655 0.01101 0.00000 0.04322 0.04313 -0.92342 D44 2.85728 -0.00395 0.00000 -0.03316 -0.03282 2.82447 D45 -1.44084 -0.00205 0.00000 -0.02060 -0.02041 -1.46125 D46 0.58778 -0.00242 0.00000 -0.00837 -0.00831 0.57948 D47 1.11801 -0.00244 0.00000 -0.03120 -0.03124 1.08677 D48 3.10307 -0.00054 0.00000 -0.01863 -0.01883 3.08424 D49 -1.15149 -0.00090 0.00000 -0.00640 -0.00673 -1.15822 D50 -0.84342 0.00044 0.00000 0.00013 0.00020 -0.84322 D51 1.14164 0.00234 0.00000 0.01270 0.01261 1.15424 D52 -3.11292 0.00198 0.00000 0.02493 0.02470 -3.08821 D53 0.02295 0.00200 0.00000 0.00895 0.00892 0.03188 D54 -2.02647 0.00876 0.00000 0.04820 0.04868 -1.97779 D55 1.89116 0.00316 0.00000 -0.00299 -0.00321 1.88795 D56 2.05734 -0.00560 0.00000 -0.03861 -0.03990 2.01744 D57 0.00792 0.00117 0.00000 0.00064 -0.00014 0.00777 D58 -2.35764 -0.00443 0.00000 -0.05055 -0.05203 -2.40967 D59 -1.80737 -0.00166 0.00000 0.01470 0.01526 -1.79212 D60 2.42639 0.00511 0.00000 0.05395 0.05501 2.48140 D61 0.06083 -0.00049 0.00000 0.00276 0.00312 0.06395 D62 -1.67970 -0.00004 0.00000 -0.02216 -0.02228 -1.70198 D63 1.60262 -0.00426 0.00000 -0.06118 -0.06070 1.54192 D64 2.59850 0.00806 0.00000 0.07100 0.06958 2.66808 D65 -0.40237 0.00383 0.00000 0.03197 0.03116 -0.37121 D66 0.25750 -0.00381 0.00000 -0.02954 -0.02997 0.22753 D67 -2.74336 -0.00803 0.00000 -0.06857 -0.06839 -2.81176 D68 1.63385 -0.00118 0.00000 0.01292 0.01240 1.64625 D69 -1.78476 0.00679 0.00000 0.09081 0.09192 -1.69284 D70 -0.34908 0.00348 0.00000 0.02493 0.02470 -0.32439 D71 2.51549 0.01145 0.00000 0.10282 0.10421 2.61971 D72 -2.70844 -0.00595 0.00000 -0.04073 -0.04152 -2.74995 D73 0.15614 0.00202 0.00000 0.03716 0.03800 0.19414 D74 0.00166 0.00021 0.00000 -0.00138 -0.00140 0.00026 D75 2.28724 -0.00440 0.00000 -0.03418 -0.03420 2.25304 D76 -1.94854 -0.00711 0.00000 -0.03795 -0.03799 -1.98653 D77 -2.28352 0.00472 0.00000 0.03195 0.03194 -2.25158 D78 0.00206 0.00011 0.00000 -0.00085 -0.00086 0.00120 D79 2.04946 -0.00260 0.00000 -0.00462 -0.00465 2.04482 D80 1.95194 0.00740 0.00000 0.03661 0.03662 1.98856 D81 -2.04566 0.00278 0.00000 0.00381 0.00381 -2.04185 D82 0.00175 0.00007 0.00000 0.00003 0.00002 0.00177 D83 0.50309 -0.00083 0.00000 -0.03529 -0.03592 0.46716 D84 -2.38245 -0.01231 0.00000 -0.12566 -0.12210 -2.50454 D85 -0.48061 0.00328 0.00000 0.04286 0.04325 -0.43736 D86 2.52870 0.00939 0.00000 0.07938 0.07925 2.60795 Item Value Threshold Converged? Maximum Force 0.038345 0.000450 NO RMS Force 0.007575 0.000300 NO Maximum Displacement 0.268935 0.001800 NO RMS Displacement 0.039753 0.001200 NO Predicted change in Energy=-3.695837D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102531 0.030021 -0.075321 2 6 0 0.227050 -0.171595 0.247285 3 6 0 -0.729532 2.379632 0.234791 4 6 0 -1.597845 1.346921 -0.079501 5 1 0 -1.539885 -0.605241 -0.829754 6 1 0 -2.348576 1.532470 -0.831982 7 6 0 0.992816 0.850487 -1.612935 8 1 0 0.672258 0.176979 -2.381260 9 6 0 0.473309 2.115039 -1.613521 10 1 0 -0.235643 2.381758 -2.372503 11 1 0 -1.080672 3.398800 0.183293 12 1 0 0.633616 -1.169296 0.193505 13 6 0 0.343024 2.151678 1.264917 14 1 0 1.138646 2.883364 1.211379 15 1 0 -0.174194 2.328087 2.207789 16 6 0 0.882998 0.710146 1.271725 17 1 0 1.963908 0.675503 1.223094 18 1 0 0.605060 0.243156 2.216765 19 6 0 1.558922 3.076507 -1.313752 20 6 0 2.419000 0.972005 -1.220753 21 8 0 2.575764 2.269945 -0.722581 22 8 0 1.743985 4.167628 -1.612921 23 8 0 3.372119 0.144714 -1.390355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382935 0.000000 3 C 2.399159 2.724695 0.000000 4 C 1.406975 2.396439 1.385365 0.000000 5 H 1.078891 2.114266 3.270993 2.092170 0.000000 6 H 2.093446 3.271468 2.115890 1.079006 2.285563 7 C 2.725417 2.256428 2.952772 3.051129 3.024415 8 H 2.913560 2.688673 3.696001 3.438056 2.812937 9 C 3.032595 2.958367 2.221057 2.689405 3.473783 10 H 3.399883 3.687409 2.653661 2.860828 3.606007 11 H 3.378762 3.802888 1.079192 2.132308 4.155658 12 H 2.127166 1.078701 3.801942 3.374211 2.467655 13 C 2.896082 2.539020 1.504492 2.494406 3.941268 14 H 3.849680 3.330655 2.167386 3.393436 4.848826 15 H 3.369793 3.202028 2.050311 2.867257 4.438039 16 C 2.493878 1.502402 2.542178 2.895838 3.466528 17 H 3.391987 2.164822 3.336977 3.851446 4.258057 18 H 2.866173 2.047867 3.205290 3.368074 3.821235 19 C 4.230617 3.841990 2.849675 3.805262 4.836541 20 C 3.821063 2.875343 3.743431 4.192619 4.279410 21 O 4.355003 3.523948 3.442902 4.322561 5.021627 22 O 5.252300 4.958862 3.567809 4.634176 5.846147 23 O 4.665294 3.559969 4.945655 5.278653 5.000449 6 7 8 9 10 6 H 0.000000 7 C 3.498555 0.000000 8 H 3.655551 1.070838 0.000000 9 C 2.985502 1.367106 2.094059 0.000000 10 H 2.749360 2.104956 2.384410 1.072290 0.000000 11 H 2.474177 3.744287 4.475470 2.700267 2.877593 12 H 4.152666 2.733455 2.905747 3.752052 4.466541 13 C 3.467724 3.224494 4.159620 2.881617 3.690340 14 H 4.261568 3.482903 4.522068 3.002176 3.870981 15 H 3.821145 4.259477 5.138397 3.881631 4.581018 16 C 3.942699 2.890159 3.697699 3.235153 4.162456 17 H 4.853375 3.002782 3.861121 3.512909 4.547268 18 H 4.436345 3.896897 4.598992 4.265254 5.132423 19 C 4.229030 2.316280 3.214500 1.480823 2.196382 20 C 4.816123 1.484107 2.242755 2.290525 3.218860 21 O 4.980457 2.305063 3.279491 2.288686 3.261709 22 O 4.929805 3.401129 4.202883 2.414071 2.772223 23 O 5.913036 2.491735 2.876140 3.512134 4.357169 11 12 13 14 15 11 H 0.000000 12 H 4.879179 0.000000 13 C 2.179939 3.501605 0.000000 14 H 2.499602 4.208940 1.082241 0.000000 15 H 2.463070 4.116016 1.089790 1.739170 0.000000 16 C 3.502791 2.181066 1.539361 2.189035 2.147465 17 H 4.215092 2.496600 2.192740 2.357084 2.876133 18 H 4.115190 2.467674 2.148751 2.875102 2.225816 19 C 3.051635 4.599441 2.997207 2.567144 3.995632 20 C 4.484237 3.126162 3.446717 3.347815 4.507606 21 O 3.932486 4.054569 2.991531 2.486321 4.019044 22 O 3.434555 5.742722 3.782684 3.161083 4.654153 23 O 5.735224 3.425585 4.500421 4.388352 5.503644 16 17 18 19 20 16 C 0.000000 17 H 1.082558 0.000000 18 H 1.090151 1.738037 0.000000 19 C 3.569486 3.516308 4.626259 0.000000 20 C 2.939441 2.503479 3.954506 2.275370 0.000000 21 O 3.045600 2.588873 4.078148 1.426181 1.399070 22 O 4.584393 4.504030 5.600457 1.146427 3.289597 23 O 3.688103 3.015777 4.547265 3.448037 1.273425 21 22 23 21 O 0.000000 22 O 2.255164 0.000000 23 O 2.365737 4.345595 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 2.320858 0.609777 -0.782221 2 6 0 1.452140 1.343077 0.005249 3 6 0 1.367719 -1.375317 0.170087 4 6 0 2.279601 -0.793933 -0.695766 5 1 0 2.540966 0.981830 -1.770723 6 1 0 2.479924 -1.298472 -1.628270 7 6 0 -0.386470 0.635166 -1.094681 8 1 0 -0.255441 1.088568 -2.055906 9 6 0 -0.388605 -0.730247 -1.026702 10 1 0 -0.252865 -1.292494 -1.929618 11 1 0 1.286957 -2.450829 0.207611 12 1 0 1.431235 2.416653 -0.097672 13 6 0 1.048036 -0.690414 1.470936 14 1 0 0.125609 -1.041826 1.914652 15 1 0 1.851190 -1.018601 2.130389 16 6 0 1.096051 0.845350 1.377357 17 1 0 0.201194 1.309708 1.771736 18 1 0 1.921642 1.201888 1.993563 19 6 0 -1.460911 -1.159706 -0.100115 20 6 0 -1.410758 1.114862 -0.133796 21 8 0 -1.744534 0.012738 0.660756 22 8 0 -2.119915 -2.096147 -0.044550 23 8 0 -1.990097 2.247395 -0.075938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240606 0.8587888 0.6744762 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.5730068022 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.25D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.006826 0.006688 -0.013602 Ang= -1.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.556231164 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0021 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 0.009108259 0.021356303 -0.026450781 2 6 -0.004751953 -0.007021126 -0.003578730 3 6 -0.007120275 0.000560867 -0.004160434 4 6 0.020371703 -0.009292999 -0.026005271 5 1 -0.006242766 -0.011274389 0.016837981 6 1 -0.011882652 0.004349116 0.016694727 7 6 0.008148840 -0.014296279 0.003832520 8 1 0.005859233 -0.010238459 0.011041539 9 6 -0.021131988 0.024288687 -0.002350453 10 1 -0.003581591 0.006389884 0.009613242 11 1 0.003896269 -0.002411881 -0.009758854 12 1 0.002591334 0.004935366 -0.010048771 13 6 -0.005738774 0.008033584 0.014267886 14 1 -0.002114512 -0.002533648 -0.002599854 15 1 0.005728909 0.000069945 0.001124086 16 6 0.000662457 -0.009167000 0.013883424 17 1 -0.003023321 0.000122304 -0.002610611 18 1 0.004385587 0.003997748 0.001143502 19 6 -0.005982058 -0.093443773 0.010583272 20 6 0.077375181 -0.072575598 -0.020189894 21 8 0.011690195 -0.011104703 -0.006002121 22 8 0.007664474 0.090341402 -0.010496868 23 8 -0.085912551 0.078914647 0.025230464 ------------------------------------------------------------------- Cartesian Forces: Max 0.093443773 RMS 0.026793915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118930768 RMS 0.012629752 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11293 -0.07976 0.00149 0.00431 0.00694 Eigenvalues --- 0.01327 0.01644 0.01696 0.01814 0.02350 Eigenvalues --- 0.02559 0.02794 0.02946 0.03177 0.03503 Eigenvalues --- 0.03644 0.04253 0.04532 0.04563 0.04683 Eigenvalues --- 0.05278 0.05455 0.05624 0.06169 0.06603 Eigenvalues --- 0.07899 0.08826 0.08969 0.09340 0.09788 Eigenvalues --- 0.09837 0.11088 0.11315 0.12472 0.12888 Eigenvalues --- 0.13847 0.15794 0.16416 0.17211 0.20457 Eigenvalues --- 0.21203 0.21777 0.25365 0.27291 0.28277 Eigenvalues --- 0.28995 0.29359 0.29695 0.29887 0.30023 Eigenvalues --- 0.30111 0.30121 0.30245 0.30507 0.30900 Eigenvalues --- 0.31550 0.32542 0.33233 0.36851 0.41670 Eigenvalues --- 0.46356 0.54981 0.71929 Eigenvectors required to have negative eigenvalues: R23 D5 D32 D34 D6 1 -0.32441 -0.28480 0.27366 0.21716 -0.21071 D4 D84 D71 D30 R25 1 -0.20781 0.20298 -0.20135 0.19451 0.18812 RFO step: Lambda0=5.159686425D-02 Lambda=-8.16604324D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.03172714 RMS(Int)= 0.00101158 Iteration 2 RMS(Cart)= 0.00097692 RMS(Int)= 0.00038329 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00038329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61337 0.00034 0.00000 0.05836 0.05834 2.67171 R2 2.65880 -0.00186 0.00000 -0.06130 -0.06128 2.59751 R3 2.03881 -0.00261 0.00000 0.00069 0.00069 2.03949 R4 4.26403 -0.01126 0.00000 -0.18893 -0.18896 4.07507 R5 2.03845 -0.00309 0.00000 -0.00166 -0.00166 2.03679 R6 2.83913 0.00723 0.00000 0.00015 0.00021 2.83934 R7 2.61796 -0.00068 0.00000 0.05407 0.05411 2.67207 R8 4.19719 -0.01090 0.00000 -0.15252 -0.15245 4.04474 R9 2.03938 -0.00308 0.00000 -0.00170 -0.00170 2.03767 R10 2.84308 0.00761 0.00000 -0.00071 -0.00083 2.84225 R11 2.03903 -0.00263 0.00000 0.00044 0.00044 2.03946 R12 2.02359 -0.00324 0.00000 0.00194 0.00194 2.02553 R13 2.58346 0.02556 0.00000 0.03826 0.03880 2.62226 R14 2.80456 -0.00338 0.00000 0.01363 0.01379 2.81835 R15 2.02633 -0.00285 0.00000 0.00176 0.00176 2.02810 R16 2.79835 0.00164 0.00000 0.00189 0.00201 2.80036 R17 2.04514 -0.00314 0.00000 -0.00204 -0.00204 2.04310 R18 2.05940 -0.00174 0.00000 0.00223 0.00223 2.06163 R19 2.90897 0.00260 0.00000 -0.01055 -0.01061 2.89836 R20 2.04574 -0.00291 0.00000 -0.00206 -0.00206 2.04367 R21 2.06009 -0.00184 0.00000 0.00142 0.00142 2.06151 R22 2.69509 0.00620 0.00000 0.00851 0.00816 2.70326 R23 2.16643 0.08996 0.00000 -0.03562 -0.03562 2.13081 R24 2.64386 -0.00840 0.00000 0.00028 -0.00014 2.64372 R25 2.40642 -0.11893 0.00000 -0.04593 -0.04593 2.36050 A1 2.06645 0.00145 0.00000 -0.00074 -0.00091 2.06554 A2 2.05671 0.00088 0.00000 -0.01520 -0.01627 2.04044 A3 1.98923 0.00317 0.00000 -0.02400 -0.02506 1.96417 A4 1.63877 -0.00213 0.00000 0.00129 0.00143 1.64020 A5 2.07782 0.00237 0.00000 -0.00369 -0.00441 2.07340 A6 2.08663 -0.00030 0.00000 -0.01298 -0.01316 2.07347 A7 1.82341 -0.00352 0.00000 0.03033 0.03060 1.85402 A8 1.71947 0.00408 0.00000 0.02632 0.02626 1.74573 A9 1.99573 -0.00121 0.00000 -0.01319 -0.01418 1.98154 A10 1.63268 -0.00221 0.00000 -0.00640 -0.00620 1.62648 A11 2.08199 0.00208 0.00000 0.00014 -0.00040 2.08159 A12 2.08199 -0.00006 0.00000 -0.00973 -0.00980 2.07218 A13 1.82245 -0.00329 0.00000 0.03559 0.03580 1.85824 A14 1.73722 0.00431 0.00000 0.01774 0.01755 1.75477 A15 1.99075 -0.00131 0.00000 -0.01487 -0.01549 1.97526 A16 2.06735 0.00087 0.00000 -0.00367 -0.00378 2.06356 A17 1.99102 0.00341 0.00000 -0.02291 -0.02399 1.96703 A18 2.05569 0.00105 0.00000 -0.01305 -0.01416 2.04152 A19 1.77729 -0.00575 0.00000 0.04612 0.04656 1.82385 A20 1.86542 -0.00168 0.00000 0.00469 0.00481 1.87023 A21 1.71667 0.00198 0.00000 0.03026 0.03018 1.74686 A22 2.05750 0.00704 0.00000 -0.03578 -0.03663 2.02087 A23 2.12795 -0.00232 0.00000 -0.00849 -0.01098 2.11697 A24 1.86455 -0.00090 0.00000 -0.01340 -0.01382 1.85073 A25 1.89192 -0.00218 0.00000 0.00718 0.00717 1.89908 A26 1.77352 -0.00602 0.00000 0.03339 0.03386 1.80738 A27 1.72260 0.00424 0.00000 0.03119 0.03121 1.75381 A28 2.07330 0.00782 0.00000 -0.02558 -0.02635 2.04695 A29 1.89853 -0.00621 0.00000 -0.00536 -0.00587 1.89267 A30 2.05611 0.00135 0.00000 -0.02113 -0.02254 2.03357 A31 1.96903 -0.00211 0.00000 0.00326 0.00334 1.97237 A32 1.80238 0.00477 0.00000 -0.00744 -0.00739 1.79499 A33 1.97685 -0.00081 0.00000 -0.00048 -0.00072 1.97613 A34 1.85695 -0.00061 0.00000 -0.00115 -0.00118 1.85578 A35 1.95569 0.00063 0.00000 0.00488 0.00487 1.96056 A36 1.89045 -0.00154 0.00000 -0.00041 -0.00028 1.89017 A37 1.97515 -0.00115 0.00000 -0.00227 -0.00232 1.97283 A38 1.96765 -0.00224 0.00000 0.00444 0.00445 1.97210 A39 1.80121 0.00507 0.00000 -0.00568 -0.00567 1.79555 A40 1.96061 0.00107 0.00000 0.00458 0.00452 1.96512 A41 1.89183 -0.00171 0.00000 -0.00128 -0.00121 1.89062 A42 1.85438 -0.00070 0.00000 -0.00094 -0.00094 1.85344 A43 1.81256 0.00058 0.00000 -0.00510 -0.00547 1.80709 A44 2.32331 0.00022 0.00000 0.01890 0.01878 2.34209 A45 2.13097 0.00017 0.00000 -0.01922 -0.01911 2.11186 A46 1.85223 0.00349 0.00000 -0.00140 -0.00169 1.85054 A47 2.25347 0.00666 0.00000 0.00991 0.01000 2.26346 A48 2.17275 -0.00979 0.00000 -0.00983 -0.00972 2.16304 A49 1.87253 0.00500 0.00000 -0.00874 -0.00961 1.86292 D1 -1.17391 -0.00318 0.00000 0.00054 0.00069 -1.17322 D2 -3.07507 0.00162 0.00000 -0.03488 -0.03493 -3.11000 D3 0.60774 0.00025 0.00000 0.02950 0.02944 0.63718 D4 1.33754 0.00696 0.00000 -0.07348 -0.07323 1.26431 D5 -0.56362 0.01176 0.00000 -0.10890 -0.10885 -0.67248 D6 3.11918 0.01039 0.00000 -0.04452 -0.04448 3.07470 D7 0.00409 0.00012 0.00000 -0.00368 -0.00371 0.00038 D8 2.54114 0.00898 0.00000 -0.07142 -0.07105 2.47009 D9 -2.53069 -0.00888 0.00000 0.06493 0.06457 -2.46612 D10 0.00636 -0.00002 0.00000 -0.00280 -0.00277 0.00359 D11 -1.17397 -0.00493 0.00000 0.01838 0.01878 -1.15519 D12 0.99477 -0.00059 0.00000 0.00321 0.00331 0.99809 D13 2.92359 -0.00127 0.00000 0.00148 0.00140 2.92498 D14 0.94394 -0.00398 0.00000 0.02211 0.02220 0.96614 D15 3.11268 0.00036 0.00000 0.00693 0.00673 3.11942 D16 -1.24169 -0.00032 0.00000 0.00520 0.00482 -1.23687 D17 3.00311 -0.00485 0.00000 0.02699 0.02738 3.03048 D18 -1.11134 -0.00051 0.00000 0.01181 0.01191 -1.09943 D19 0.81748 -0.00119 0.00000 0.01008 0.00999 0.82747 D20 -0.58020 0.00052 0.00000 -0.02651 -0.02643 -0.60662 D21 -2.82936 0.00202 0.00000 -0.03487 -0.03467 -2.86404 D22 1.46065 0.00098 0.00000 -0.03253 -0.03233 1.42832 D23 1.15523 0.00039 0.00000 -0.01241 -0.01258 1.14265 D24 -1.09394 0.00189 0.00000 -0.02076 -0.02083 -1.11476 D25 -3.08711 0.00085 0.00000 -0.01843 -0.01848 -3.10559 D26 3.07845 -0.00184 0.00000 0.03216 0.03184 3.11029 D27 0.82928 -0.00034 0.00000 0.02381 0.02359 0.85287 D28 -1.16389 -0.00138 0.00000 0.02614 0.02593 -1.13796 D29 1.18632 0.00330 0.00000 -0.00888 -0.00899 1.17733 D30 -1.32848 -0.00669 0.00000 0.06456 0.06433 -1.26415 D31 3.08370 -0.00139 0.00000 0.02904 0.02919 3.11289 D32 0.56890 -0.01138 0.00000 0.10248 0.10252 0.67141 D33 -0.61148 -0.00040 0.00000 -0.02385 -0.02383 -0.63531 D34 -3.12628 -0.01039 0.00000 0.04959 0.04949 -3.07679 D35 -1.05057 -0.00090 0.00000 -0.00043 -0.00050 -1.05106 D36 1.14703 0.00375 0.00000 -0.00798 -0.00829 1.13874 D37 -3.02642 0.00478 0.00000 -0.01010 -0.01013 -3.03655 D38 3.11260 -0.00159 0.00000 -0.00659 -0.00640 3.10619 D39 -0.97300 0.00306 0.00000 -0.01414 -0.01419 -0.98719 D40 1.13674 0.00409 0.00000 -0.01625 -0.01603 1.12071 D41 1.05243 -0.00074 0.00000 -0.00888 -0.00907 1.04336 D42 -3.03316 0.00392 0.00000 -0.01643 -0.01686 -3.05002 D43 -0.92342 0.00494 0.00000 -0.01855 -0.01870 -0.94212 D44 2.82447 -0.00195 0.00000 0.03363 0.03353 2.85799 D45 -1.46125 -0.00089 0.00000 0.02951 0.02943 -1.43182 D46 0.57948 -0.00025 0.00000 0.02432 0.02433 0.60381 D47 1.08677 -0.00190 0.00000 0.03314 0.03309 1.11987 D48 3.08424 -0.00085 0.00000 0.02902 0.02900 3.11324 D49 -1.15822 -0.00021 0.00000 0.02383 0.02390 -1.13432 D50 -0.84322 0.00001 0.00000 -0.01216 -0.01196 -0.85518 D51 1.15424 0.00106 0.00000 -0.01628 -0.01606 1.13819 D52 -3.08821 0.00170 0.00000 -0.02147 -0.02116 -3.10937 D53 0.03188 0.00061 0.00000 -0.00196 -0.00203 0.02984 D54 -1.97779 0.00522 0.00000 -0.03488 -0.03471 -2.01250 D55 1.88795 0.00172 0.00000 0.03465 0.03447 1.92242 D56 2.01744 -0.00388 0.00000 0.03950 0.03896 2.05640 D57 0.00777 0.00073 0.00000 0.00658 0.00628 0.01406 D58 -2.40967 -0.00277 0.00000 0.07611 0.07546 -2.33421 D59 -1.79212 -0.00059 0.00000 -0.03231 -0.03209 -1.82421 D60 2.48140 0.00402 0.00000 -0.06523 -0.06477 2.41663 D61 0.06395 0.00052 0.00000 0.00430 0.00441 0.06836 D62 -1.70198 -0.00110 0.00000 0.02155 0.02165 -1.68033 D63 1.54192 -0.00425 0.00000 0.03656 0.03669 1.57861 D64 2.66808 0.00547 0.00000 -0.05391 -0.05379 2.61429 D65 -0.37121 0.00232 0.00000 -0.03890 -0.03874 -0.40995 D66 0.22753 -0.00241 0.00000 0.03443 0.03430 0.26183 D67 -2.81176 -0.00556 0.00000 0.04944 0.04934 -2.76241 D68 1.64625 0.00078 0.00000 -0.01984 -0.01980 1.62645 D69 -1.69284 0.00661 0.00000 -0.05533 -0.05539 -1.74823 D70 -0.32439 0.00327 0.00000 -0.03960 -0.03953 -0.36392 D71 2.61971 0.00909 0.00000 -0.07509 -0.07513 2.54458 D72 -2.74995 -0.00330 0.00000 0.03133 0.03092 -2.71904 D73 0.19414 0.00253 0.00000 -0.00416 -0.00468 0.18946 D74 0.00026 0.00007 0.00000 0.00142 0.00144 0.00170 D75 2.25304 -0.00313 0.00000 0.00969 0.00964 2.26268 D76 -1.98653 -0.00444 0.00000 0.01039 0.01036 -1.97618 D77 -2.25158 0.00315 0.00000 -0.00701 -0.00693 -2.25851 D78 0.00120 -0.00004 0.00000 0.00126 0.00127 0.00247 D79 2.04482 -0.00135 0.00000 0.00196 0.00199 2.04680 D80 1.98856 0.00449 0.00000 -0.00818 -0.00813 1.98043 D81 -2.04185 0.00130 0.00000 0.00009 0.00007 -2.04178 D82 0.00177 -0.00001 0.00000 0.00080 0.00078 0.00255 D83 0.46716 -0.00223 0.00000 0.06274 0.06278 0.52994 D84 -2.50454 -0.00724 0.00000 0.08806 0.08733 -2.41721 D85 -0.43736 0.00272 0.00000 -0.06110 -0.06108 -0.49844 D86 2.60795 0.00686 0.00000 -0.07379 -0.07360 2.53434 Item Value Threshold Converged? Maximum Force 0.118931 0.000450 NO RMS Force 0.012630 0.000300 NO Maximum Displacement 0.122765 0.001800 NO RMS Displacement 0.031704 0.001200 NO Predicted change in Energy=-7.230130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109892 0.047332 -0.085864 2 6 0 0.253820 -0.153361 0.228573 3 6 0 -0.707218 2.385589 0.227322 4 6 0 -1.597229 1.332586 -0.086457 5 1 0 -1.520076 -0.550989 -0.884957 6 1 0 -2.303765 1.509785 -0.882799 7 6 0 0.964495 0.823333 -1.557824 8 1 0 0.641376 0.187493 -2.357945 9 6 0 0.439959 2.108012 -1.558223 10 1 0 -0.249782 2.357502 -2.341689 11 1 0 -1.065218 3.402486 0.205680 12 1 0 0.650713 -1.155105 0.202363 13 6 0 0.349179 2.152109 1.272163 14 1 0 1.139165 2.889793 1.246606 15 1 0 -0.192333 2.314812 2.205172 16 6 0 0.891379 0.717400 1.273966 17 1 0 1.972026 0.681601 1.251890 18 1 0 0.590068 0.238047 2.206436 19 6 0 1.545396 3.065788 -1.320186 20 6 0 2.409626 0.968394 -1.218935 21 8 0 2.558686 2.262396 -0.708518 22 8 0 1.770302 4.111205 -1.677886 23 8 0 3.362920 0.192502 -1.441485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413809 0.000000 3 C 2.393256 2.714749 0.000000 4 C 1.374546 2.394507 1.413999 0.000000 5 H 1.079254 2.131845 3.243670 2.047294 0.000000 6 H 2.049196 3.246912 2.132690 1.079237 2.204759 7 C 2.659309 2.156433 2.902071 2.997781 2.917980 8 H 2.872095 2.637509 3.651566 3.388546 2.717889 9 C 2.969222 2.888095 2.140382 2.630117 3.371248 10 H 3.341470 3.628263 2.609570 2.819954 3.492139 11 H 3.368092 3.792681 1.078291 2.157050 4.126300 12 H 2.151432 1.077824 3.792244 3.365304 2.501908 13 C 2.898829 2.532462 1.504055 2.511170 3.931161 14 H 3.861776 3.328815 2.168476 3.419035 4.842944 15 H 3.351451 3.193411 2.044996 2.861829 4.418667 16 C 2.510620 1.502515 2.536500 2.902133 3.476330 17 H 3.419079 2.167158 3.336415 3.867110 4.275532 18 H 2.860223 2.044066 3.195587 3.352558 3.825179 19 C 4.205375 3.798650 2.816331 3.795019 4.761052 20 C 3.810408 2.828624 3.716829 4.179716 4.226419 21 O 4.330435 3.467914 3.399574 4.303852 4.958081 22 O 5.229255 4.911296 3.570108 4.646895 5.761196 23 O 4.675984 3.546156 4.915340 5.266780 4.970529 6 7 8 9 10 6 H 0.000000 7 C 3.407111 0.000000 8 H 3.549418 1.071863 0.000000 9 C 2.888269 1.387638 2.090100 0.000000 10 H 2.658163 2.107745 2.345925 1.073223 0.000000 11 H 2.510199 3.725817 4.452057 2.655668 2.871588 12 H 4.124095 2.666634 2.890992 3.713760 4.429617 13 C 3.477723 3.186391 4.137968 2.832185 3.668906 14 H 4.276980 3.487921 4.532439 2.994518 3.884375 15 H 3.826458 4.209858 5.103194 3.821741 4.547425 16 C 3.935537 2.834714 3.678869 3.187299 4.130998 17 H 4.850276 2.988260 3.878876 3.504085 4.545205 18 H 4.419837 3.827847 4.564949 4.206181 5.087522 19 C 4.174745 2.328631 3.190419 1.481886 2.183530 20 C 4.756274 1.491405 2.243625 2.300746 3.203537 21 O 4.923437 2.309474 3.271377 2.287977 3.250198 22 O 4.898732 3.387306 4.139139 2.407678 2.756238 23 O 5.844543 2.482725 2.871712 3.496642 4.306880 11 12 13 14 15 11 H 0.000000 12 H 4.869915 0.000000 13 C 2.168260 3.488992 0.000000 14 H 2.491121 4.205976 1.081160 0.000000 15 H 2.437813 4.094179 1.090969 1.738487 0.000000 16 C 3.489871 2.170836 1.533745 2.186650 2.143199 17 H 4.209825 2.494166 2.190077 2.360042 2.874122 18 H 4.093491 2.441487 2.143485 2.873071 2.219258 19 C 3.042522 4.575429 2.997669 2.604692 4.001477 20 C 4.475363 3.102114 3.442701 3.374128 4.506389 21 O 3.907461 4.018629 2.969374 2.496233 4.007549 22 O 3.477108 5.702880 3.815814 3.231538 4.707134 23 O 5.711879 3.445917 4.504063 4.409796 5.517439 16 17 18 19 20 16 C 0.000000 17 H 1.081465 0.000000 18 H 1.090902 1.737154 0.000000 19 C 3.559816 3.532978 4.620155 0.000000 20 C 2.929612 2.525613 3.946817 2.270728 0.000000 21 O 3.016152 2.585785 4.058374 1.430501 1.398995 22 O 4.582996 4.515137 5.610906 1.127577 3.239851 23 O 3.709138 3.070516 4.582369 3.402040 1.249123 21 22 23 21 O 0.000000 22 O 2.231439 0.000000 23 O 2.338481 4.236573 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 2.307577 0.603832 -0.800188 2 6 0 1.405197 1.345972 -0.004076 3 6 0 1.355080 -1.362268 0.176990 4 6 0 2.282920 -0.767454 -0.708846 5 1 0 2.464530 0.948352 -1.810862 6 1 0 2.428333 -1.251120 -1.662614 7 6 0 -0.338696 0.643356 -1.060189 8 1 0 -0.241145 1.056821 -2.044273 9 6 0 -0.332620 -0.742187 -0.984217 10 1 0 -0.218711 -1.284749 -1.903162 11 1 0 1.303030 -2.437336 0.242034 12 1 0 1.397905 2.420203 -0.091702 13 6 0 1.058694 -0.675312 1.481760 14 1 0 0.156966 -1.038229 1.955137 15 1 0 1.887337 -0.992466 2.116566 16 6 0 1.088236 0.854772 1.380052 17 1 0 0.204965 1.316227 1.800122 18 1 0 1.931465 1.221316 1.967144 19 6 0 -1.441084 -1.167924 -0.097626 20 6 0 -1.410112 1.102365 -0.129777 21 8 0 -1.718244 0.002050 0.677408 22 8 0 -2.137822 -2.054319 -0.080630 23 8 0 -2.039662 2.181027 -0.108239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2503215 0.8614676 0.6838199 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8829200586 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.27D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001280 0.000343 -0.003564 Ang= 0.44 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.551444288 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0019 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 0.013028983 0.015986686 -0.025766708 2 6 0.001293150 0.004089526 -0.021466282 3 6 0.006213565 -0.003307108 -0.022316401 4 6 0.020019515 -0.003611097 -0.025213931 5 1 -0.006706402 -0.016382018 0.018636702 6 1 -0.015691854 0.007634999 0.018606429 7 6 0.005591334 -0.028432028 0.022498766 8 1 0.008307301 -0.010804436 0.008654655 9 6 -0.035616986 0.037146236 0.015579430 10 1 -0.002694696 0.006887368 0.007429259 11 1 0.002354642 -0.001980216 -0.010497286 12 1 0.001926916 0.003648452 -0.010593698 13 6 -0.010444943 0.008602183 0.018130608 14 1 -0.001554773 -0.002087245 -0.003800416 15 1 0.006512332 -0.000119931 0.001635247 16 6 -0.002485832 -0.012577981 0.017314380 17 1 -0.002327251 0.000242490 -0.003663470 18 1 0.004744800 0.004405998 0.001666648 19 6 -0.012593927 -0.138534454 0.025376904 20 6 0.060484973 -0.052053349 -0.024775990 21 8 0.010266716 -0.012865404 -0.003116811 22 8 0.016194670 0.138840421 -0.030692709 23 8 -0.066822233 0.055270908 0.026374675 ------------------------------------------------------------------- Cartesian Forces: Max 0.138840421 RMS 0.031019592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141690792 RMS 0.014523186 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21548 -0.01582 0.00152 0.00430 0.00693 Eigenvalues --- 0.01266 0.01620 0.01697 0.01815 0.02352 Eigenvalues --- 0.02564 0.02797 0.02948 0.03186 0.03497 Eigenvalues --- 0.03640 0.04251 0.04533 0.04594 0.04686 Eigenvalues --- 0.05283 0.05482 0.05637 0.06056 0.06638 Eigenvalues --- 0.07921 0.08935 0.09047 0.09358 0.09794 Eigenvalues --- 0.09876 0.11037 0.11278 0.12346 0.12908 Eigenvalues --- 0.13708 0.15820 0.16426 0.17230 0.20485 Eigenvalues --- 0.21231 0.21800 0.25325 0.27395 0.28501 Eigenvalues --- 0.28996 0.29363 0.29700 0.29919 0.30009 Eigenvalues --- 0.30116 0.30125 0.30256 0.30509 0.30912 Eigenvalues --- 0.31556 0.32634 0.33333 0.36854 0.41653 Eigenvalues --- 0.52587 0.66169 0.74957 Eigenvectors required to have negative eigenvalues: R8 R4 R23 R2 D34 1 0.53265 0.52379 -0.27907 0.22374 0.16079 D6 R13 R25 R7 R1 1 -0.16038 -0.13322 0.12889 -0.11313 -0.11088 RFO step: Lambda0=4.174954047D-02 Lambda=-6.01454490D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.02428525 RMS(Int)= 0.00056669 Iteration 2 RMS(Cart)= 0.00053912 RMS(Int)= 0.00024058 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00024058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67171 -0.00143 0.00000 -0.04450 -0.04453 2.62718 R2 2.59751 0.00642 0.00000 0.03969 0.03965 2.63716 R3 2.03949 -0.00217 0.00000 -0.00175 -0.00175 2.03775 R4 4.07507 -0.02571 0.00000 0.18569 0.18572 4.26079 R5 2.03679 -0.00242 0.00000 -0.00143 -0.00143 2.03536 R6 2.83934 0.00722 0.00000 0.00444 0.00444 2.84378 R7 2.67207 -0.00132 0.00000 -0.04551 -0.04552 2.62655 R8 4.04474 -0.02577 0.00000 0.18411 0.18416 4.22889 R9 2.03767 -0.00244 0.00000 -0.00157 -0.00157 2.03610 R10 2.84225 0.00763 0.00000 0.00423 0.00417 2.84642 R11 2.03946 -0.00220 0.00000 -0.00177 -0.00177 2.03769 R12 2.02553 -0.00256 0.00000 -0.00346 -0.00346 2.02206 R13 2.62226 0.03595 0.00000 -0.03103 -0.03057 2.59169 R14 2.81835 -0.00404 0.00000 -0.00173 -0.00162 2.81673 R15 2.02810 -0.00209 0.00000 -0.00386 -0.00386 2.02424 R16 2.80036 0.00230 0.00000 -0.00296 -0.00286 2.79750 R17 2.04310 -0.00247 0.00000 -0.00094 -0.00094 2.04216 R18 2.06163 -0.00185 0.00000 -0.00183 -0.00183 2.05980 R19 2.89836 0.00326 0.00000 0.00968 0.00960 2.90796 R20 2.04367 -0.00226 0.00000 -0.00082 -0.00082 2.04285 R21 2.06151 -0.00182 0.00000 -0.00193 -0.00193 2.05958 R22 2.70326 0.01037 0.00000 -0.00971 -0.00998 2.69328 R23 2.13081 0.14169 0.00000 0.03264 0.03264 2.16345 R24 2.64372 -0.00543 0.00000 0.00204 0.00176 2.64547 R25 2.36050 -0.09003 0.00000 -0.06022 -0.06022 2.30028 A1 2.06554 0.00025 0.00000 0.00631 0.00614 2.07168 A2 2.04044 0.00066 0.00000 0.01182 0.01136 2.05180 A3 1.96417 0.00574 0.00000 0.01195 0.01143 1.97559 A4 1.64020 -0.00019 0.00000 -0.00907 -0.00896 1.63125 A5 2.07340 0.00137 0.00000 0.00948 0.00897 2.08237 A6 2.07347 -0.00041 0.00000 0.01047 0.01021 2.08367 A7 1.85402 -0.00328 0.00000 -0.02267 -0.02250 1.83152 A8 1.74573 0.00357 0.00000 -0.01678 -0.01682 1.72892 A9 1.98154 -0.00098 0.00000 0.00812 0.00756 1.98910 A10 1.62648 -0.00032 0.00000 -0.00770 -0.00757 1.61891 A11 2.08159 0.00132 0.00000 0.00713 0.00661 2.08820 A12 2.07218 -0.00057 0.00000 0.01085 0.01062 2.08280 A13 1.85824 -0.00332 0.00000 -0.02390 -0.02375 1.83450 A14 1.75477 0.00424 0.00000 -0.01505 -0.01511 1.73967 A15 1.97526 -0.00103 0.00000 0.00897 0.00848 1.98374 A16 2.06356 -0.00004 0.00000 0.00622 0.00609 2.06965 A17 1.96703 0.00587 0.00000 0.01134 0.01083 1.97787 A18 2.04152 0.00067 0.00000 0.01167 0.01122 2.05275 A19 1.82385 -0.00581 0.00000 -0.03497 -0.03465 1.78920 A20 1.87023 -0.00126 0.00000 -0.00568 -0.00553 1.86470 A21 1.74686 0.00231 0.00000 -0.02457 -0.02468 1.72217 A22 2.02087 0.00758 0.00000 0.02942 0.02879 2.04965 A23 2.11697 -0.00316 0.00000 0.01287 0.01140 2.12837 A24 1.85073 -0.00067 0.00000 0.00925 0.00901 1.85974 A25 1.89908 -0.00250 0.00000 -0.00907 -0.00900 1.89008 A26 1.80738 -0.00582 0.00000 -0.03021 -0.02980 1.77758 A27 1.75381 0.00532 0.00000 -0.02757 -0.02762 1.72619 A28 2.04695 0.00830 0.00000 0.02719 0.02652 2.07347 A29 1.89267 -0.00671 0.00000 0.00534 0.00495 1.89761 A30 2.03357 0.00081 0.00000 0.02005 0.01884 2.05241 A31 1.97237 -0.00294 0.00000 -0.00256 -0.00247 1.96991 A32 1.79499 0.00566 0.00000 0.00492 0.00499 1.79999 A33 1.97613 -0.00060 0.00000 0.00239 0.00214 1.97827 A34 1.85578 -0.00049 0.00000 -0.00037 -0.00041 1.85537 A35 1.96056 0.00050 0.00000 0.00002 0.00008 1.96064 A36 1.89017 -0.00165 0.00000 -0.00435 -0.00427 1.88590 A37 1.97283 -0.00073 0.00000 0.00274 0.00253 1.97536 A38 1.97210 -0.00293 0.00000 -0.00347 -0.00339 1.96871 A39 1.79555 0.00564 0.00000 0.00552 0.00558 1.80113 A40 1.96512 0.00067 0.00000 0.00041 0.00045 1.96557 A41 1.89062 -0.00160 0.00000 -0.00442 -0.00436 1.88626 A42 1.85344 -0.00056 0.00000 -0.00071 -0.00074 1.85271 A43 1.80709 -0.00080 0.00000 0.00569 0.00569 1.81278 A44 2.34209 -0.00276 0.00000 -0.01239 -0.01247 2.32962 A45 2.11186 0.00492 0.00000 0.00972 0.00971 2.12157 A46 1.85054 0.00255 0.00000 -0.00206 -0.00207 1.84847 A47 2.26346 0.00479 0.00000 0.01154 0.01153 2.27500 A48 2.16304 -0.00684 0.00000 -0.00840 -0.00843 2.15461 A49 1.86292 0.00741 0.00000 0.00769 0.00725 1.87017 D1 -1.17322 -0.00210 0.00000 -0.01124 -0.01114 -1.18435 D2 -3.11000 0.00148 0.00000 0.01830 0.01839 -3.09161 D3 0.63718 0.00185 0.00000 -0.03383 -0.03391 0.60327 D4 1.26431 0.00964 0.00000 0.03634 0.03648 1.30079 D5 -0.67248 0.01322 0.00000 0.06588 0.06601 -0.60646 D6 3.07470 0.01358 0.00000 0.01375 0.01371 3.08841 D7 0.00038 0.00022 0.00000 0.00095 0.00096 0.00134 D8 2.47009 0.00950 0.00000 0.04563 0.04569 2.51578 D9 -2.46612 -0.00920 0.00000 -0.04473 -0.04478 -2.51090 D10 0.00359 0.00007 0.00000 -0.00005 -0.00005 0.00354 D11 -1.15519 -0.00518 0.00000 -0.01624 -0.01602 -1.17121 D12 0.99809 -0.00012 0.00000 -0.00375 -0.00376 0.99433 D13 2.92498 -0.00032 0.00000 -0.00513 -0.00514 2.91984 D14 0.96614 -0.00464 0.00000 -0.01545 -0.01531 0.95083 D15 3.11942 0.00042 0.00000 -0.00296 -0.00305 3.11637 D16 -1.23687 0.00022 0.00000 -0.00433 -0.00443 -1.24130 D17 3.03048 -0.00536 0.00000 -0.02175 -0.02152 3.00897 D18 -1.09943 -0.00031 0.00000 -0.00926 -0.00925 -1.10868 D19 0.82747 -0.00051 0.00000 -0.01063 -0.01064 0.81683 D20 -0.60662 -0.00152 0.00000 0.03254 0.03258 -0.57405 D21 -2.86404 0.00083 0.00000 0.03263 0.03272 -2.83132 D22 1.42832 -0.00043 0.00000 0.03185 0.03192 1.46023 D23 1.14265 0.00025 0.00000 0.01490 0.01479 1.15744 D24 -1.11476 0.00260 0.00000 0.01498 0.01493 -1.09983 D25 -3.10559 0.00135 0.00000 0.01420 0.01413 -3.09146 D26 3.11029 -0.00194 0.00000 -0.01738 -0.01748 3.09281 D27 0.85287 0.00041 0.00000 -0.01729 -0.01734 0.83554 D28 -1.13796 -0.00085 0.00000 -0.01807 -0.01813 -1.15609 D29 1.17733 0.00252 0.00000 0.01252 0.01241 1.18974 D30 -1.26415 -0.00909 0.00000 -0.03381 -0.03396 -1.29811 D31 3.11289 -0.00123 0.00000 -0.01848 -0.01852 3.09437 D32 0.67141 -0.01284 0.00000 -0.06481 -0.06490 0.60652 D33 -0.63531 -0.00209 0.00000 0.03229 0.03236 -0.60295 D34 -3.07679 -0.01370 0.00000 -0.01404 -0.01401 -3.09080 D35 -1.05106 -0.00110 0.00000 -0.00112 -0.00110 -1.05217 D36 1.13874 0.00396 0.00000 0.00841 0.00825 1.14698 D37 -3.03655 0.00483 0.00000 0.00864 0.00857 -3.02797 D38 3.10619 -0.00157 0.00000 0.00013 0.00022 3.10641 D39 -0.98719 0.00350 0.00000 0.00966 0.00957 -0.97762 D40 1.12071 0.00437 0.00000 0.00988 0.00990 1.13060 D41 1.04336 -0.00105 0.00000 0.00558 0.00556 1.04892 D42 -3.05002 0.00402 0.00000 0.01511 0.01491 -3.03511 D43 -0.94212 0.00489 0.00000 0.01534 0.01524 -0.92689 D44 2.85799 -0.00078 0.00000 -0.03266 -0.03276 2.82523 D45 -1.43182 0.00057 0.00000 -0.03143 -0.03149 -1.46331 D46 0.60381 0.00169 0.00000 -0.03253 -0.03257 0.57124 D47 1.11987 -0.00273 0.00000 -0.01783 -0.01781 1.10206 D48 3.11324 -0.00139 0.00000 -0.01660 -0.01654 3.09670 D49 -1.13432 -0.00026 0.00000 -0.01770 -0.01761 -1.15193 D50 -0.85518 -0.00082 0.00000 0.01450 0.01455 -0.84063 D51 1.13819 0.00053 0.00000 0.01574 0.01582 1.15401 D52 -3.10937 0.00166 0.00000 0.01463 0.01475 -3.09462 D53 0.02984 0.00082 0.00000 0.00162 0.00158 0.03142 D54 -2.01250 0.00489 0.00000 0.03009 0.03027 -1.98223 D55 1.92242 0.00265 0.00000 -0.03191 -0.03205 1.89037 D56 2.05640 -0.00293 0.00000 -0.02905 -0.02932 2.02708 D57 0.01406 0.00114 0.00000 -0.00058 -0.00063 0.01342 D58 -2.33421 -0.00110 0.00000 -0.06258 -0.06295 -2.39716 D59 -1.82421 -0.00099 0.00000 0.02752 0.02767 -1.79654 D60 2.41663 0.00308 0.00000 0.05599 0.05636 2.47299 D61 0.06836 0.00083 0.00000 -0.00601 -0.00596 0.06241 D62 -1.68033 -0.00165 0.00000 -0.00811 -0.00811 -1.68844 D63 1.57861 -0.00589 0.00000 -0.01752 -0.01760 1.56101 D64 2.61429 0.00541 0.00000 0.04823 0.04843 2.66272 D65 -0.40995 0.00118 0.00000 0.03882 0.03895 -0.37100 D66 0.26183 -0.00235 0.00000 -0.02075 -0.02078 0.24105 D67 -2.76241 -0.00658 0.00000 -0.03016 -0.03027 -2.79268 D68 1.62645 0.00055 0.00000 0.00745 0.00756 1.63401 D69 -1.74823 0.00836 0.00000 0.02524 0.02532 -1.72292 D70 -0.36392 0.00330 0.00000 0.02799 0.02805 -0.33586 D71 2.54458 0.01111 0.00000 0.04579 0.04581 2.59039 D72 -2.71904 -0.00280 0.00000 -0.03719 -0.03744 -2.75647 D73 0.18946 0.00501 0.00000 -0.01939 -0.01968 0.16978 D74 0.00170 -0.00005 0.00000 0.00046 0.00046 0.00216 D75 2.26268 -0.00423 0.00000 -0.00160 -0.00164 2.26104 D76 -1.97618 -0.00554 0.00000 -0.00505 -0.00505 -1.98123 D77 -2.25851 0.00416 0.00000 0.00192 0.00196 -2.25654 D78 0.00247 -0.00002 0.00000 -0.00015 -0.00014 0.00233 D79 2.04680 -0.00133 0.00000 -0.00360 -0.00355 2.04325 D80 1.98043 0.00551 0.00000 0.00511 0.00510 1.98553 D81 -2.04178 0.00133 0.00000 0.00304 0.00300 -2.03878 D82 0.00255 0.00002 0.00000 -0.00041 -0.00042 0.00213 D83 0.52994 -0.00092 0.00000 -0.04171 -0.04174 0.48820 D84 -2.41721 -0.00628 0.00000 -0.05295 -0.05319 -2.47041 D85 -0.49844 0.00156 0.00000 0.04001 0.04001 -0.45843 D86 2.53434 0.00642 0.00000 0.05039 0.05032 2.58467 Item Value Threshold Converged? Maximum Force 0.141691 0.000450 NO RMS Force 0.014523 0.000300 NO Maximum Displacement 0.113924 0.001800 NO RMS Displacement 0.024307 0.001200 NO Predicted change in Energy=-9.132492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105608 0.038225 -0.076758 2 6 0 0.228899 -0.171753 0.251546 3 6 0 -0.732435 2.381336 0.248604 4 6 0 -1.598068 1.343971 -0.077604 5 1 0 -1.530908 -0.576561 -0.853902 6 1 0 -2.325879 1.525250 -0.852303 7 6 0 0.989048 0.839020 -1.615067 8 1 0 0.666200 0.172582 -2.387463 9 6 0 0.470676 2.108741 -1.618509 10 1 0 -0.237144 2.375128 -2.377097 11 1 0 -1.082719 3.399567 0.210839 12 1 0 0.631296 -1.169974 0.210249 13 6 0 0.342185 2.149568 1.278314 14 1 0 1.132563 2.885173 1.233329 15 1 0 -0.178237 2.316844 2.221329 16 6 0 0.883421 0.709070 1.281285 17 1 0 1.962984 0.670464 1.240297 18 1 0 0.598955 0.242905 2.224476 19 6 0 1.560898 3.067933 -1.330646 20 6 0 2.424039 0.967145 -1.232816 21 8 0 2.572433 2.264584 -0.728418 22 8 0 1.765358 4.147647 -1.651721 23 8 0 3.355642 0.201845 -1.400558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390246 0.000000 3 C 2.394846 2.728082 0.000000 4 C 1.395525 2.396575 1.389913 0.000000 5 H 1.078329 2.117264 3.256106 2.072581 0.000000 6 H 2.074072 3.259631 2.117532 1.078299 2.247130 7 C 2.719421 2.254713 2.969092 3.051547 2.988882 8 H 2.914912 2.697066 3.712630 3.440133 2.782141 9 C 3.024683 2.959090 2.237833 2.690533 3.435376 10 H 3.392183 3.689656 2.672013 2.864100 3.564606 11 H 3.373701 3.804776 1.077460 2.138751 4.140548 12 H 2.135171 1.077067 3.804344 3.372365 2.481871 13 C 2.896566 2.540791 1.506262 2.500416 3.935301 14 H 3.851084 3.335461 2.168352 3.398557 4.840889 15 H 3.366501 3.199831 2.050107 2.871845 4.433797 16 C 2.500110 1.504862 2.544385 2.899563 3.469993 17 H 3.398620 2.166566 3.343026 3.856368 4.260050 18 H 2.871081 2.049716 3.201492 3.367317 3.832003 19 C 4.226301 3.843581 2.867895 3.810673 4.803008 20 C 3.828547 2.884277 3.762694 4.201650 4.262418 21 O 4.348485 3.519689 3.448239 4.320204 4.992520 22 O 5.254551 4.963904 3.601397 4.653072 5.815498 23 O 4.656390 3.556057 4.917549 5.252990 4.978264 6 7 8 9 10 6 H 0.000000 7 C 3.470080 0.000000 8 H 3.624771 1.070031 0.000000 9 C 2.957745 1.371463 2.092422 0.000000 10 H 2.722150 2.108047 2.380619 1.071180 0.000000 11 H 2.487726 3.765972 4.497034 2.725029 2.908931 12 H 4.139823 2.737849 2.924343 3.757675 4.473957 13 C 3.471003 3.241546 4.177485 2.899959 3.707900 14 H 4.261463 3.510085 4.548161 3.028848 3.895050 15 H 3.832258 4.273693 5.152853 3.899840 4.599173 16 C 3.939283 2.901189 3.714124 3.246266 4.173149 17 H 4.848091 3.021600 3.884608 3.531062 4.564206 18 H 4.434594 3.905075 4.612965 4.273913 5.140030 19 C 4.209004 2.318612 3.209424 1.480371 2.192713 20 C 4.797707 1.490547 2.248229 2.295131 3.220821 21 O 4.955342 2.307702 3.280644 2.287778 3.259460 22 O 4.924860 3.398678 4.189344 2.415459 2.770921 23 O 5.859322 2.460238 2.864949 3.465080 4.311020 11 12 13 14 15 11 H 0.000000 12 H 4.880425 0.000000 13 C 2.175397 3.499101 0.000000 14 H 2.493503 4.212146 1.080664 0.000000 15 H 2.456104 4.105811 1.090000 1.737049 0.000000 16 C 3.500048 2.177497 1.538824 2.190843 2.143767 17 H 4.217119 2.494314 2.194581 2.365287 2.873643 18 H 4.104543 2.460565 2.143949 2.872053 2.214782 19 C 3.078127 4.604169 3.022470 2.605924 4.025575 20 C 4.505348 3.140643 3.469584 3.380623 4.530414 21 O 3.940878 4.055279 3.002367 2.511336 4.033599 22 O 3.484292 5.747183 3.821367 3.212131 4.704245 23 O 5.702725 3.449441 4.477823 4.368031 5.484486 16 17 18 19 20 16 C 0.000000 17 H 1.081031 0.000000 18 H 1.089880 1.735509 0.000000 19 C 3.584047 3.538260 4.641660 0.000000 20 C 2.959867 2.533156 3.975968 2.273300 0.000000 21 O 3.051441 2.605472 4.086732 1.425220 1.399924 22 O 4.604796 4.526989 5.624270 1.144847 3.274895 23 O 3.682586 3.022121 4.554326 3.382374 1.217253 21 22 23 21 O 0.000000 22 O 2.247173 0.000000 23 O 2.306530 4.261624 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 2.317749 0.586194 -0.803829 2 6 0 1.461161 1.338153 -0.007840 3 6 0 1.372909 -1.381993 0.180451 4 6 0 2.273574 -0.805287 -0.707283 5 1 0 2.503302 0.936643 -1.806599 6 1 0 2.435448 -1.303964 -1.649539 7 6 0 -0.385187 0.640537 -1.097821 8 1 0 -0.263028 1.080151 -2.065696 9 6 0 -0.397312 -0.728814 -1.022699 10 1 0 -0.272946 -1.296151 -1.922748 11 1 0 1.293457 -2.455021 0.237179 12 1 0 1.453984 2.410555 -0.107718 13 6 0 1.067550 -0.683720 1.479681 14 1 0 0.154422 -1.033388 1.939858 15 1 0 1.880738 -1.004956 2.130552 16 6 0 1.118913 0.850619 1.374111 17 1 0 0.235914 1.325012 1.778947 18 1 0 1.955810 1.203201 1.976712 19 6 0 -1.471986 -1.144281 -0.093204 20 6 0 -1.412663 1.127875 -0.134220 21 8 0 -1.734715 0.029333 0.671555 22 8 0 -2.157230 -2.059868 -0.040139 23 8 0 -1.988723 2.198313 -0.070796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2382955 0.8518444 0.6768093 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.6135042652 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.31D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000871 -0.003352 0.005909 Ang= 0.78 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.560353756 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0018 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 0.017077267 0.013570663 -0.025763847 2 6 -0.008184358 -0.003344183 -0.004502879 3 6 -0.006345747 -0.002926271 -0.004507586 4 6 0.021488486 0.000343993 -0.025617935 5 1 -0.006621866 -0.013970349 0.017195274 6 1 -0.014045660 0.006002741 0.017154225 7 6 0.006281699 -0.010002997 0.006934222 8 1 0.005633743 -0.011312013 0.010370043 9 6 -0.019687383 0.022783257 -0.000555464 10 1 -0.004524186 0.006220035 0.008974554 11 1 0.003172207 -0.001333549 -0.011067533 12 1 0.002574916 0.003519053 -0.011085974 13 6 -0.007928328 0.007189557 0.013920955 14 1 -0.000954868 -0.001979985 -0.003486273 15 1 0.005591370 0.000405804 0.001154544 16 6 -0.001613068 -0.009981793 0.013265826 17 1 -0.001797237 0.000624654 -0.003306517 18 1 0.004416652 0.003335032 0.001231305 19 6 -0.004100094 -0.098601488 0.014622696 20 6 0.029353630 -0.028913506 -0.012034372 21 8 0.007456480 -0.005482743 -0.003970933 22 8 0.007235248 0.096331823 -0.014211396 23 8 -0.034478902 0.027522265 0.015287066 ------------------------------------------------------------------- Cartesian Forces: Max 0.098601488 RMS 0.020697697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096129028 RMS 0.009531597 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19842 -0.01343 0.00118 0.00406 0.00641 Eigenvalues --- 0.01199 0.01530 0.01697 0.01812 0.02351 Eigenvalues --- 0.02563 0.02767 0.02949 0.03180 0.03448 Eigenvalues --- 0.03624 0.04166 0.04524 0.04583 0.04641 Eigenvalues --- 0.05250 0.05475 0.05643 0.05803 0.06597 Eigenvalues --- 0.07896 0.08820 0.08985 0.09355 0.09796 Eigenvalues --- 0.09929 0.11073 0.11327 0.12340 0.12868 Eigenvalues --- 0.13646 0.15700 0.16485 0.17202 0.20679 Eigenvalues --- 0.21219 0.21901 0.25626 0.27327 0.28483 Eigenvalues --- 0.28996 0.29362 0.29697 0.29884 0.30004 Eigenvalues --- 0.30114 0.30120 0.30247 0.30509 0.30907 Eigenvalues --- 0.31556 0.32634 0.33395 0.36852 0.41673 Eigenvalues --- 0.58822 0.66210 0.75863 Eigenvectors required to have negative eigenvalues: R8 R4 R23 R2 D34 1 0.55287 0.52336 -0.24724 0.21717 0.16532 D6 R25 R7 R13 R1 1 -0.16225 0.12518 -0.12230 -0.11980 -0.11963 RFO step: Lambda0=1.714353104D-02 Lambda=-4.97798985D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.02759276 RMS(Int)= 0.00105124 Iteration 2 RMS(Cart)= 0.00097984 RMS(Int)= 0.00046775 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00046775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62718 -0.00471 0.00000 -0.05326 -0.05317 2.57401 R2 2.63716 0.00684 0.00000 0.03536 0.03557 2.67273 R3 2.03775 -0.00182 0.00000 -0.00350 -0.00350 2.03424 R4 4.26079 -0.01295 0.00000 0.17896 0.17889 4.43968 R5 2.03536 -0.00187 0.00000 -0.00255 -0.00255 2.03281 R6 2.84378 0.00572 0.00000 0.00789 0.00786 2.85164 R7 2.62655 -0.00419 0.00000 -0.05154 -0.05142 2.57513 R8 4.22889 -0.01287 0.00000 0.16571 0.16576 4.39465 R9 2.03610 -0.00190 0.00000 -0.00272 -0.00272 2.03339 R10 2.84642 0.00593 0.00000 0.00777 0.00766 2.85408 R11 2.03769 -0.00183 0.00000 -0.00343 -0.00343 2.03426 R12 2.02206 -0.00214 0.00000 -0.00543 -0.00543 2.01663 R13 2.59169 0.02400 0.00000 -0.03189 -0.03143 2.56026 R14 2.81673 -0.00271 0.00000 -0.00892 -0.00875 2.80797 R15 2.02424 -0.00182 0.00000 -0.00602 -0.00602 2.01822 R16 2.79750 0.00172 0.00000 -0.00003 0.00009 2.79759 R17 2.04216 -0.00190 0.00000 -0.00132 -0.00132 2.04084 R18 2.05980 -0.00161 0.00000 -0.00399 -0.00399 2.05581 R19 2.90796 0.00300 0.00000 0.01522 0.01504 2.92300 R20 2.04285 -0.00169 0.00000 -0.00130 -0.00130 2.04155 R21 2.05958 -0.00151 0.00000 -0.00366 -0.00366 2.05591 R22 2.69328 0.00551 0.00000 -0.01625 -0.01659 2.67668 R23 2.16345 0.09613 0.00000 0.04125 0.04125 2.20470 R24 2.64547 -0.00220 0.00000 -0.00036 -0.00080 2.64467 R25 2.30028 -0.04580 0.00000 -0.03240 -0.03240 2.26788 A1 2.07168 0.00050 0.00000 0.00706 0.00688 2.07856 A2 2.05180 0.00060 0.00000 0.01532 0.01397 2.06578 A3 1.97559 0.00464 0.00000 0.02311 0.02177 1.99737 A4 1.63125 -0.00081 0.00000 -0.01351 -0.01341 1.61783 A5 2.08237 0.00125 0.00000 0.01093 0.01002 2.09239 A6 2.08367 0.00025 0.00000 0.01151 0.01118 2.09486 A7 1.83152 -0.00325 0.00000 -0.03263 -0.03239 1.79913 A8 1.72892 0.00232 0.00000 -0.01516 -0.01513 1.71379 A9 1.98910 -0.00055 0.00000 0.00999 0.00909 1.99820 A10 1.61891 -0.00109 0.00000 -0.01125 -0.01109 1.60782 A11 2.08820 0.00133 0.00000 0.00814 0.00727 2.09548 A12 2.08280 0.00007 0.00000 0.01064 0.01037 2.09317 A13 1.83450 -0.00325 0.00000 -0.03408 -0.03392 1.80058 A14 1.73967 0.00287 0.00000 -0.01127 -0.01126 1.72840 A15 1.98374 -0.00057 0.00000 0.01118 0.01049 1.99423 A16 2.06965 0.00029 0.00000 0.00850 0.00835 2.07800 A17 1.97787 0.00472 0.00000 0.02246 0.02111 1.99897 A18 2.05275 0.00064 0.00000 0.01451 0.01312 2.06586 A19 1.78920 -0.00583 0.00000 -0.05477 -0.05437 1.73483 A20 1.86470 -0.00107 0.00000 -0.00573 -0.00557 1.85912 A21 1.72217 0.00083 0.00000 -0.02872 -0.02886 1.69332 A22 2.04965 0.00679 0.00000 0.04716 0.04622 2.09588 A23 2.12837 -0.00275 0.00000 0.00272 -0.00045 2.12792 A24 1.85974 0.00035 0.00000 0.01513 0.01470 1.87444 A25 1.89008 -0.00187 0.00000 -0.00699 -0.00705 1.88303 A26 1.77758 -0.00573 0.00000 -0.04868 -0.04795 1.72963 A27 1.72619 0.00275 0.00000 -0.02806 -0.02817 1.69802 A28 2.07347 0.00728 0.00000 0.04090 0.03988 2.11335 A29 1.89761 -0.00498 0.00000 -0.00123 -0.00172 1.89589 A30 2.05241 0.00129 0.00000 0.02163 0.01957 2.07198 A31 1.96991 -0.00238 0.00000 -0.00667 -0.00660 1.96331 A32 1.79999 0.00471 0.00000 0.01390 0.01396 1.81395 A33 1.97827 -0.00060 0.00000 -0.00067 -0.00090 1.97737 A34 1.85537 -0.00042 0.00000 0.00014 0.00013 1.85550 A35 1.96064 0.00045 0.00000 -0.00194 -0.00195 1.95869 A36 1.88590 -0.00135 0.00000 -0.00317 -0.00308 1.88282 A37 1.97536 -0.00063 0.00000 0.00051 0.00037 1.97574 A38 1.96871 -0.00238 0.00000 -0.00777 -0.00773 1.96098 A39 1.80113 0.00468 0.00000 0.01365 0.01369 1.81482 A40 1.96557 0.00054 0.00000 -0.00156 -0.00160 1.96397 A41 1.88626 -0.00132 0.00000 -0.00313 -0.00308 1.88319 A42 1.85271 -0.00048 0.00000 -0.00016 -0.00016 1.85255 A43 1.81278 0.00012 0.00000 0.01057 0.01031 1.82309 A44 2.32962 -0.00228 0.00000 -0.01041 -0.01067 2.31894 A45 2.12157 0.00331 0.00000 0.00714 0.00699 2.12857 A46 1.84847 0.00094 0.00000 -0.00111 -0.00127 1.84719 A47 2.27500 0.00339 0.00000 0.00744 0.00743 2.28243 A48 2.15461 -0.00396 0.00000 -0.00432 -0.00435 2.15026 A49 1.87017 0.00550 0.00000 0.00991 0.00909 1.87927 D1 -1.18435 -0.00202 0.00000 -0.01087 -0.01083 -1.19518 D2 -3.09161 0.00197 0.00000 0.03298 0.03306 -3.05855 D3 0.60327 0.00025 0.00000 -0.03433 -0.03447 0.56880 D4 1.30079 0.00870 0.00000 0.06907 0.06922 1.37001 D5 -0.60646 0.01269 0.00000 0.11291 0.11311 -0.49335 D6 3.08841 0.01097 0.00000 0.04561 0.04558 3.13399 D7 0.00134 0.00014 0.00000 0.00111 0.00111 0.00245 D8 2.51578 0.00896 0.00000 0.07512 0.07552 2.59129 D9 -2.51090 -0.00878 0.00000 -0.07305 -0.07342 -2.58432 D10 0.00354 0.00005 0.00000 0.00096 0.00099 0.00453 D11 -1.17121 -0.00454 0.00000 -0.02709 -0.02680 -1.19801 D12 0.99433 -0.00025 0.00000 -0.00396 -0.00395 0.99038 D13 2.91984 0.00014 0.00000 -0.00008 -0.00029 2.91955 D14 0.95083 -0.00425 0.00000 -0.02789 -0.02763 0.92321 D15 3.11637 0.00003 0.00000 -0.00476 -0.00478 3.11159 D16 -1.24130 0.00042 0.00000 -0.00088 -0.00112 -1.24242 D17 3.00897 -0.00500 0.00000 -0.03342 -0.03314 2.97583 D18 -1.10868 -0.00071 0.00000 -0.01029 -0.01029 -1.11897 D19 0.81683 -0.00032 0.00000 -0.00641 -0.00663 0.81020 D20 -0.57405 0.00003 0.00000 0.03413 0.03414 -0.53990 D21 -2.83132 0.00197 0.00000 0.04286 0.04294 -2.78838 D22 1.46023 0.00095 0.00000 0.03879 0.03889 1.49912 D23 1.15744 0.00052 0.00000 0.01212 0.01197 1.16941 D24 -1.09983 0.00247 0.00000 0.02085 0.02077 -1.07906 D25 -3.09146 0.00144 0.00000 0.01678 0.01672 -3.07475 D26 3.09281 -0.00214 0.00000 -0.03001 -0.03017 3.06264 D27 0.83554 -0.00019 0.00000 -0.02128 -0.02137 0.81416 D28 -1.15609 -0.00122 0.00000 -0.02535 -0.02542 -1.18152 D29 1.18974 0.00233 0.00000 0.01473 0.01474 1.20448 D30 -1.29811 -0.00830 0.00000 -0.06510 -0.06523 -1.36334 D31 3.09437 -0.00183 0.00000 -0.03033 -0.03030 3.06406 D32 0.60652 -0.01246 0.00000 -0.11016 -0.11028 0.49624 D33 -0.60295 -0.00038 0.00000 0.03254 0.03267 -0.57028 D34 -3.09080 -0.01101 0.00000 -0.04729 -0.04731 -3.13811 D35 -1.05217 -0.00091 0.00000 -0.00043 -0.00039 -1.05255 D36 1.14698 0.00342 0.00000 0.01644 0.01624 1.16322 D37 -3.02797 0.00397 0.00000 0.01509 0.01520 -3.01277 D38 3.10641 -0.00122 0.00000 0.00247 0.00250 3.10891 D39 -0.97762 0.00312 0.00000 0.01934 0.01912 -0.95850 D40 1.13060 0.00367 0.00000 0.01799 0.01809 1.14869 D41 1.04892 -0.00064 0.00000 0.00620 0.00618 1.05510 D42 -3.03511 0.00370 0.00000 0.02307 0.02280 -3.01231 D43 -0.92689 0.00425 0.00000 0.02172 0.02177 -0.90512 D44 2.82523 -0.00205 0.00000 -0.04331 -0.04336 2.78188 D45 -1.46331 -0.00093 0.00000 -0.03823 -0.03827 -1.50158 D46 0.57124 0.00000 0.00000 -0.03399 -0.03396 0.53728 D47 1.10206 -0.00250 0.00000 -0.02614 -0.02614 1.07592 D48 3.09670 -0.00138 0.00000 -0.02105 -0.02105 3.07565 D49 -1.15193 -0.00045 0.00000 -0.01681 -0.01674 -1.16867 D50 -0.84063 -0.00011 0.00000 0.01507 0.01518 -0.82545 D51 1.15401 0.00101 0.00000 0.02016 0.02026 1.17428 D52 -3.09462 0.00193 0.00000 0.02440 0.02457 -3.07005 D53 0.03142 0.00079 0.00000 0.00214 0.00210 0.03352 D54 -1.98223 0.00512 0.00000 0.04524 0.04575 -1.93648 D55 1.89037 0.00088 0.00000 -0.03371 -0.03389 1.85648 D56 2.02708 -0.00346 0.00000 -0.04426 -0.04518 1.98190 D57 0.01342 0.00087 0.00000 -0.00116 -0.00153 0.01190 D58 -2.39716 -0.00337 0.00000 -0.08011 -0.08117 -2.47833 D59 -1.79654 0.00014 0.00000 0.03044 0.03076 -1.76578 D60 2.47299 0.00447 0.00000 0.07354 0.07442 2.54741 D61 0.06241 0.00023 0.00000 -0.00542 -0.00523 0.05718 D62 -1.68844 -0.00170 0.00000 -0.01918 -0.01894 -1.70738 D63 1.56101 -0.00538 0.00000 -0.03987 -0.03967 1.52135 D64 2.66272 0.00605 0.00000 0.06867 0.06832 2.73104 D65 -0.37100 0.00237 0.00000 0.04798 0.04759 -0.32342 D66 0.24105 -0.00244 0.00000 -0.03197 -0.03198 0.20907 D67 -2.79268 -0.00612 0.00000 -0.05266 -0.05271 -2.84539 D68 1.63401 0.00063 0.00000 0.01714 0.01722 1.65124 D69 -1.72292 0.00752 0.00000 0.05924 0.05925 -1.66367 D70 -0.33586 0.00306 0.00000 0.03739 0.03738 -0.29848 D71 2.59039 0.00995 0.00000 0.07950 0.07940 2.66979 D72 -2.75647 -0.00402 0.00000 -0.04981 -0.05005 -2.80652 D73 0.16978 0.00287 0.00000 -0.00770 -0.00802 0.16176 D74 0.00216 -0.00003 0.00000 -0.00021 -0.00020 0.00196 D75 2.26104 -0.00346 0.00000 -0.01209 -0.01213 2.24891 D76 -1.98123 -0.00457 0.00000 -0.01517 -0.01518 -1.99641 D77 -2.25654 0.00345 0.00000 0.01148 0.01154 -2.24500 D78 0.00233 0.00002 0.00000 -0.00040 -0.00039 0.00194 D79 2.04325 -0.00109 0.00000 -0.00348 -0.00344 2.03981 D80 1.98553 0.00455 0.00000 0.01441 0.01442 1.99995 D81 -2.03878 0.00112 0.00000 0.00253 0.00249 -2.03630 D82 0.00213 0.00001 0.00000 -0.00056 -0.00056 0.00157 D83 0.48820 -0.00203 0.00000 -0.05733 -0.05738 0.43083 D84 -2.47041 -0.00708 0.00000 -0.09032 -0.09083 -2.56123 D85 -0.45843 0.00257 0.00000 0.05713 0.05701 -0.40142 D86 2.58467 0.00647 0.00000 0.07692 0.07666 2.66132 Item Value Threshold Converged? Maximum Force 0.096129 0.000450 NO RMS Force 0.009532 0.000300 NO Maximum Displacement 0.113692 0.001800 NO RMS Displacement 0.027601 0.001200 NO Predicted change in Energy=-1.730668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093725 0.030982 -0.077228 2 6 0 0.205507 -0.187506 0.268602 3 6 0 -0.756480 2.376522 0.261012 4 6 0 -1.591370 1.354888 -0.079840 5 1 0 -1.542960 -0.615150 -0.811737 6 1 0 -2.357257 1.543059 -0.812524 7 6 0 1.014161 0.858924 -1.673209 8 1 0 0.695062 0.146508 -2.400851 9 6 0 0.499338 2.112121 -1.678367 10 1 0 -0.235540 2.403428 -2.396496 11 1 0 -1.096659 3.395266 0.195728 12 1 0 0.618714 -1.178414 0.201289 13 6 0 0.333405 2.150404 1.281831 14 1 0 1.124317 2.882342 1.210725 15 1 0 -0.160297 2.325657 2.235272 16 6 0 0.875614 0.701775 1.287073 17 1 0 1.953224 0.662929 1.220813 18 1 0 0.614811 0.250595 2.242080 19 6 0 1.577136 3.067492 -1.335936 20 6 0 2.433381 0.963389 -1.245605 21 8 0 2.589820 2.264960 -0.755663 22 8 0 1.751364 4.192406 -1.591558 23 8 0 3.342032 0.186130 -1.348008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362108 0.000000 3 C 2.393680 2.738561 0.000000 4 C 1.414350 2.393565 1.362702 0.000000 5 H 1.076476 2.099321 3.274056 2.102157 0.000000 6 H 2.103224 3.275888 2.099911 1.076484 2.306718 7 C 2.770528 2.349376 3.029766 3.094123 3.074719 8 H 2.934677 2.734449 3.763702 3.474916 2.848535 9 C 3.071259 3.027426 2.325548 2.738567 3.515684 10 H 3.426950 3.743021 2.708219 2.881771 3.651386 11 H 3.375341 3.812768 1.076022 2.117504 4.159040 12 H 2.114865 1.075719 3.812125 3.373592 2.452819 13 C 2.894079 2.551237 1.510315 2.488323 3.943610 14 H 3.835204 3.340026 2.166843 3.372481 4.841195 15 H 3.388877 3.212101 2.062941 2.889655 4.454702 16 C 2.487886 1.509021 2.553686 2.894998 3.462483 17 H 3.371671 2.164361 3.346657 3.838573 4.241231 18 H 2.889034 2.062542 3.213198 3.387921 3.838136 19 C 4.235356 3.879552 2.910919 3.814475 4.855063 20 C 3.830792 2.929301 3.800271 4.208432 4.300153 21 O 4.361128 3.570526 3.499114 4.332126 5.037663 22 O 5.263571 5.003349 3.608148 4.637960 5.879906 23 O 4.616806 3.548355 4.917781 5.226155 4.979235 6 7 8 9 10 6 H 0.000000 7 C 3.546164 0.000000 8 H 3.713461 1.067157 0.000000 9 C 3.038692 1.354833 2.103313 0.000000 10 H 2.784041 2.114330 2.441255 1.067996 0.000000 11 H 2.456899 3.792297 4.528456 2.775950 2.906010 12 H 4.158201 2.796581 2.921024 3.791434 4.506421 13 C 3.463359 3.295999 4.208152 2.965092 3.730658 14 H 4.243651 3.524689 4.551102 3.054618 3.884665 15 H 3.837728 4.336690 5.193647 3.974580 4.633032 16 C 3.945569 2.967686 3.733859 3.305221 4.207014 17 H 4.846579 3.048871 3.868606 3.552349 4.572193 18 H 4.453567 3.982340 4.644791 4.341487 5.184031 19 C 4.251742 2.304011 3.231756 1.480420 2.202627 20 C 4.844976 1.485915 2.241348 2.290719 3.243671 21 O 4.999795 2.302505 3.283990 2.290165 3.270194 22 O 4.950425 3.415002 4.259110 2.429546 2.792160 23 O 5.883018 2.444870 2.848948 3.449563 4.337598 11 12 13 14 15 11 H 0.000000 12 H 4.884781 0.000000 13 C 2.185037 3.511410 0.000000 14 H 2.495205 4.214775 1.079968 0.000000 15 H 2.486077 4.125828 1.087890 1.734885 0.000000 16 C 3.512234 2.186329 1.546785 2.196031 2.146902 17 H 4.221167 2.492166 2.200026 2.369172 2.874154 18 H 4.123790 2.491367 2.147217 2.872173 2.215112 19 C 3.098808 4.616205 3.039839 2.593224 4.040114 20 C 4.522461 3.158138 3.493829 3.380768 4.549665 21 O 3.971507 4.081402 3.042353 2.528941 4.063560 22 O 3.455584 5.774332 3.799572 3.156303 4.667315 23 O 5.690664 3.417421 4.452669 4.328387 5.448282 16 17 18 19 20 16 C 0.000000 17 H 1.080344 0.000000 18 H 1.087943 1.733307 0.000000 19 C 3.601240 3.529919 4.654372 0.000000 20 C 2.984885 2.530622 3.997402 2.273448 0.000000 21 O 3.091087 2.622635 4.116405 1.416440 1.399502 22 O 4.608466 4.517453 5.614838 1.166675 3.318341 23 O 3.645924 2.958879 4.508949 3.378942 1.200110 21 22 23 21 O 0.000000 22 O 2.262030 0.000000 23 O 2.288718 4.317382 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 2.317749 0.579472 -0.798628 2 6 0 1.507980 1.330093 -0.001019 3 6 0 1.386957 -1.400255 0.172975 4 6 0 2.256635 -0.830650 -0.708029 5 1 0 2.557959 0.952780 -1.779312 6 1 0 2.462440 -1.347107 -1.629839 7 6 0 -0.431839 0.640765 -1.133051 8 1 0 -0.270414 1.128574 -2.068364 9 6 0 -0.455597 -0.712293 -1.067944 10 1 0 -0.303948 -1.309102 -1.940548 11 1 0 1.275360 -2.469997 0.204912 12 1 0 1.487946 2.399808 -0.112727 13 6 0 1.069202 -0.704012 1.475024 14 1 0 0.140784 -1.044061 1.909463 15 1 0 1.859278 -1.032079 2.147079 16 6 0 1.139078 0.838082 1.377017 17 1 0 0.250269 1.317879 1.760365 18 1 0 1.960306 1.176188 2.005419 19 6 0 -1.497721 -1.120840 -0.099073 20 6 0 -1.412517 1.150644 -0.139956 21 8 0 -1.760851 0.050759 0.652207 22 8 0 -2.152404 -2.080928 0.004614 23 8 0 -1.924188 2.230304 -0.026863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207719 0.8481228 0.6715802 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8853994423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.24D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001627 -0.002106 0.004957 Ang= -0.64 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.576410472 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0017 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 0.012492059 0.009235519 -0.025115007 2 6 -0.007886090 -0.009605671 0.011338388 3 6 -0.011404993 0.001699837 0.011814295 4 6 0.015132573 0.001088637 -0.024806865 5 1 -0.006256862 -0.010321164 0.014169917 6 1 -0.011359779 0.003616610 0.014088471 7 6 0.006885808 0.000725611 -0.007131870 8 1 0.001989214 -0.010364659 0.010719694 9 6 -0.004846817 0.013084988 -0.013229463 10 1 -0.005724222 0.004746300 0.009077572 11 1 0.003236567 -0.000468123 -0.009981008 12 1 0.002797094 0.002742424 -0.009882091 13 6 -0.004511748 0.004458901 0.008270902 14 1 -0.000054298 -0.001705248 -0.002706259 15 1 0.003761821 0.000951131 0.000779747 16 6 -0.000854551 -0.005971898 0.007999844 17 1 -0.000979587 0.001080120 -0.002512953 18 1 0.003424523 0.001764049 0.000826443 19 6 0.002550590 -0.049214609 0.005733977 20 6 0.010708822 -0.014123788 -0.002652983 21 8 0.005987277 -0.000530145 -0.005428561 22 8 -0.001106333 0.046461824 0.000035207 23 8 -0.013981070 0.010649352 0.008592604 ------------------------------------------------------------------- Cartesian Forces: Max 0.049214609 RMS 0.011835793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044625815 RMS 0.005048251 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21398 -0.00466 0.00155 0.00463 0.00682 Eigenvalues --- 0.01374 0.01631 0.01706 0.01811 0.02345 Eigenvalues --- 0.02552 0.02749 0.02940 0.03166 0.03464 Eigenvalues --- 0.03626 0.04159 0.04512 0.04571 0.04632 Eigenvalues --- 0.05254 0.05467 0.05629 0.05856 0.06569 Eigenvalues --- 0.07829 0.08800 0.08940 0.09343 0.09792 Eigenvalues --- 0.09883 0.11026 0.11312 0.12315 0.12831 Eigenvalues --- 0.13674 0.15616 0.16452 0.17168 0.20667 Eigenvalues --- 0.21169 0.21890 0.25575 0.27448 0.28451 Eigenvalues --- 0.28994 0.29352 0.29695 0.29897 0.30004 Eigenvalues --- 0.30112 0.30118 0.30249 0.30505 0.30901 Eigenvalues --- 0.31549 0.32832 0.33421 0.36836 0.41644 Eigenvalues --- 0.61211 0.66150 0.75947 Eigenvectors required to have negative eigenvalues: R8 R4 R23 R2 D34 1 0.57084 0.53724 -0.24609 0.21394 0.15445 D6 R7 R13 R1 R25 1 -0.15082 -0.12101 -0.11895 -0.11761 0.11741 RFO step: Lambda0=2.623282422D-03 Lambda=-3.46902643D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.04308333 RMS(Int)= 0.00245896 Iteration 2 RMS(Cart)= 0.00245272 RMS(Int)= 0.00095185 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00095184 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57401 0.00035 0.00000 -0.02184 -0.02142 2.55259 R2 2.67273 0.00745 0.00000 0.03468 0.03541 2.70814 R3 2.03424 -0.00086 0.00000 -0.00164 -0.00164 2.03260 R4 4.43968 -0.00161 0.00000 0.19647 0.19626 4.63594 R5 2.03281 -0.00083 0.00000 -0.00024 -0.00024 2.03257 R6 2.85164 0.00410 0.00000 0.00612 0.00615 2.85779 R7 2.57513 0.00039 0.00000 -0.01765 -0.01736 2.55778 R8 4.39465 -0.00116 0.00000 0.10632 0.10626 4.50091 R9 2.03339 -0.00086 0.00000 0.00039 0.00039 2.03377 R10 2.85408 0.00420 0.00000 0.00921 0.00896 2.86305 R11 2.03426 -0.00087 0.00000 -0.00119 -0.00119 2.03307 R12 2.01663 -0.00098 0.00000 -0.00245 -0.00245 2.01419 R13 2.56026 0.01573 0.00000 -0.02788 -0.02747 2.53279 R14 2.80797 0.00004 0.00000 -0.00830 -0.00799 2.79998 R15 2.01822 -0.00087 0.00000 -0.00209 -0.00209 2.01613 R16 2.79759 0.00159 0.00000 0.00626 0.00645 2.80404 R17 2.04084 -0.00102 0.00000 0.00224 0.00224 2.04309 R18 2.05581 -0.00087 0.00000 -0.00259 -0.00259 2.05322 R19 2.92300 0.00257 0.00000 0.01783 0.01756 2.94056 R20 2.04155 -0.00086 0.00000 0.00202 0.00202 2.04357 R21 2.05591 -0.00083 0.00000 -0.00118 -0.00118 2.05474 R22 2.67668 0.00222 0.00000 -0.01513 -0.01568 2.66100 R23 2.20470 0.04463 0.00000 0.01516 0.01516 2.21985 R24 2.64467 0.00005 0.00000 -0.00721 -0.00800 2.63667 R25 2.26788 -0.01822 0.00000 -0.02546 -0.02546 2.24242 A1 2.07856 -0.00008 0.00000 0.00467 0.00443 2.08300 A2 2.06578 0.00098 0.00000 0.01724 0.01386 2.07964 A3 1.99737 0.00329 0.00000 0.03968 0.03666 2.03402 A4 1.61783 -0.00082 0.00000 -0.01922 -0.01913 1.59870 A5 2.09239 0.00073 0.00000 0.00638 0.00466 2.09704 A6 2.09486 0.00055 0.00000 0.00878 0.00828 2.10314 A7 1.79913 -0.00265 0.00000 -0.04140 -0.04104 1.75810 A8 1.71379 0.00060 0.00000 -0.02096 -0.02082 1.69297 A9 1.99820 0.00006 0.00000 0.02244 0.02096 2.01915 A10 1.60782 -0.00093 0.00000 0.00142 0.00148 1.60930 A11 2.09548 0.00067 0.00000 -0.00021 -0.00094 2.09453 A12 2.09317 0.00053 0.00000 0.00341 0.00332 2.09649 A13 1.80058 -0.00269 0.00000 -0.04573 -0.04561 1.75497 A14 1.72840 0.00087 0.00000 -0.00694 -0.00680 1.72160 A15 1.99423 0.00012 0.00000 0.02033 0.01971 2.01394 A16 2.07800 -0.00025 0.00000 0.00557 0.00537 2.08337 A17 1.99897 0.00333 0.00000 0.03773 0.03492 2.03389 A18 2.06586 0.00102 0.00000 0.01562 0.01251 2.07837 A19 1.73483 -0.00541 0.00000 -0.08217 -0.08119 1.65364 A20 1.85912 -0.00055 0.00000 -0.00633 -0.00622 1.85290 A21 1.69332 -0.00027 0.00000 -0.03771 -0.03749 1.65583 A22 2.09588 0.00574 0.00000 0.06343 0.06151 2.15738 A23 2.12792 -0.00184 0.00000 0.00112 -0.00479 2.12313 A24 1.87444 0.00004 0.00000 0.01601 0.01455 1.88899 A25 1.88303 -0.00132 0.00000 0.00091 0.00076 1.88380 A26 1.72963 -0.00509 0.00000 -0.06515 -0.06427 1.66536 A27 1.69802 0.00055 0.00000 -0.03320 -0.03310 1.66492 A28 2.11335 0.00582 0.00000 0.04573 0.04443 2.15779 A29 1.89589 -0.00316 0.00000 0.00094 0.00014 1.89604 A30 2.07198 0.00122 0.00000 0.01755 0.01447 2.08645 A31 1.96331 -0.00165 0.00000 -0.00728 -0.00729 1.95602 A32 1.81395 0.00286 0.00000 0.01573 0.01569 1.82963 A33 1.97737 0.00027 0.00000 0.00215 0.00204 1.97941 A34 1.85550 -0.00015 0.00000 0.00235 0.00238 1.85788 A35 1.95869 -0.00021 0.00000 -0.01192 -0.01207 1.94662 A36 1.88282 -0.00088 0.00000 0.00185 0.00190 1.88472 A37 1.97574 0.00019 0.00000 0.00345 0.00365 1.97939 A38 1.96098 -0.00165 0.00000 -0.01029 -0.01042 1.95056 A39 1.81482 0.00292 0.00000 0.01497 0.01490 1.82972 A40 1.96397 -0.00013 0.00000 -0.00882 -0.00908 1.95488 A41 1.88319 -0.00086 0.00000 0.00112 0.00110 1.88429 A42 1.85255 -0.00022 0.00000 0.00214 0.00223 1.85478 A43 1.82309 0.00097 0.00000 0.01227 0.01042 1.83351 A44 2.31894 -0.00273 0.00000 -0.02129 -0.02167 2.29727 A45 2.12857 0.00242 0.00000 0.02000 0.01989 2.14846 A46 1.84719 0.00029 0.00000 0.00540 0.00406 1.85125 A47 2.28243 0.00225 0.00000 0.00113 0.00147 2.28389 A48 2.15026 -0.00233 0.00000 -0.00352 -0.00320 2.14705 A49 1.87927 0.00388 0.00000 0.02208 0.01944 1.89870 D1 -1.19518 -0.00160 0.00000 -0.00106 -0.00107 -1.19625 D2 -3.05855 0.00185 0.00000 0.05796 0.05774 -3.00081 D3 0.56880 -0.00130 0.00000 -0.03557 -0.03564 0.53315 D4 1.37001 0.00720 0.00000 0.12570 0.12576 1.49578 D5 -0.49335 0.01065 0.00000 0.18471 0.18456 -0.30878 D6 3.13399 0.00750 0.00000 0.09118 0.09119 -3.05801 D7 0.00245 0.00010 0.00000 0.00925 0.00922 0.01167 D8 2.59129 0.00779 0.00000 0.11987 0.12111 2.71240 D9 -2.58432 -0.00769 0.00000 -0.10619 -0.10750 -2.69182 D10 0.00453 -0.00001 0.00000 0.00443 0.00439 0.00892 D11 -1.19801 -0.00327 0.00000 -0.02611 -0.02563 -1.22364 D12 0.99038 0.00034 0.00000 0.00289 0.00323 0.99360 D13 2.91955 0.00015 0.00000 0.00482 0.00415 2.92369 D14 0.92321 -0.00327 0.00000 -0.03342 -0.03303 0.89018 D15 3.11159 0.00033 0.00000 -0.00442 -0.00417 3.10742 D16 -1.24242 0.00014 0.00000 -0.00249 -0.00325 -1.24568 D17 2.97583 -0.00375 0.00000 -0.02835 -0.02807 2.94776 D18 -1.11897 -0.00015 0.00000 0.00065 0.00079 -1.11819 D19 0.81020 -0.00034 0.00000 0.00258 0.00171 0.81190 D20 -0.53990 0.00106 0.00000 0.03216 0.03213 -0.50777 D21 -2.78838 0.00253 0.00000 0.05052 0.05064 -2.73774 D22 1.49912 0.00189 0.00000 0.04429 0.04450 1.54363 D23 1.16941 0.00058 0.00000 -0.00113 -0.00124 1.16817 D24 -1.07906 0.00205 0.00000 0.01724 0.01727 -1.06179 D25 -3.07475 0.00141 0.00000 0.01100 0.01113 -3.06361 D26 3.06264 -0.00210 0.00000 -0.05258 -0.05314 3.00950 D27 0.81416 -0.00064 0.00000 -0.03422 -0.03463 0.77954 D28 -1.18152 -0.00127 0.00000 -0.04045 -0.04077 -1.22228 D29 1.20448 0.00174 0.00000 0.01374 0.01385 1.21834 D30 -1.36334 -0.00694 0.00000 -0.10783 -0.10782 -1.47117 D31 3.06406 -0.00186 0.00000 -0.03914 -0.03886 3.02520 D32 0.49624 -0.01054 0.00000 -0.16071 -0.16054 0.33570 D33 -0.57028 0.00120 0.00000 0.02044 0.02038 -0.54990 D34 -3.13811 -0.00749 0.00000 -0.10114 -0.10129 3.04378 D35 -1.05255 -0.00114 0.00000 0.00542 0.00534 -1.04721 D36 1.16322 0.00225 0.00000 0.02381 0.02332 1.18654 D37 -3.01277 0.00243 0.00000 0.01748 0.01801 -2.99476 D38 3.10891 -0.00105 0.00000 0.01378 0.01377 3.12268 D39 -0.95850 0.00234 0.00000 0.03216 0.03174 -0.92675 D40 1.14869 0.00251 0.00000 0.02583 0.02644 1.17513 D41 1.05510 -0.00066 0.00000 0.00824 0.00810 1.06319 D42 -3.01231 0.00273 0.00000 0.02663 0.02607 -2.98624 D43 -0.90512 0.00290 0.00000 0.02030 0.02077 -0.88435 D44 2.78188 -0.00255 0.00000 -0.04325 -0.04324 2.73864 D45 -1.50158 -0.00187 0.00000 -0.03491 -0.03493 -1.53652 D46 0.53728 -0.00104 0.00000 -0.02207 -0.02192 0.51536 D47 1.07592 -0.00211 0.00000 -0.04156 -0.04164 1.03428 D48 3.07565 -0.00143 0.00000 -0.03322 -0.03334 3.04231 D49 -1.16867 -0.00060 0.00000 -0.02038 -0.02033 -1.18900 D50 -0.82545 0.00047 0.00000 0.00785 0.00810 -0.81735 D51 1.17428 0.00116 0.00000 0.01619 0.01640 1.19068 D52 -3.07005 0.00198 0.00000 0.02903 0.02942 -3.04063 D53 0.03352 0.00045 0.00000 -0.00398 -0.00393 0.02959 D54 -1.93648 0.00466 0.00000 0.05333 0.05421 -1.88226 D55 1.85648 -0.00082 0.00000 -0.04089 -0.04106 1.81542 D56 1.98190 -0.00374 0.00000 -0.07899 -0.08093 1.90097 D57 0.01190 0.00047 0.00000 -0.02168 -0.02278 -0.01089 D58 -2.47833 -0.00501 0.00000 -0.11590 -0.11805 -2.59638 D59 -1.76578 0.00095 0.00000 0.03446 0.03486 -1.73091 D60 2.54741 0.00516 0.00000 0.09176 0.09301 2.64042 D61 0.05718 -0.00032 0.00000 -0.00246 -0.00226 0.05492 D62 -1.70738 -0.00179 0.00000 -0.05086 -0.05022 -1.75761 D63 1.52135 -0.00432 0.00000 -0.09041 -0.08969 1.43165 D64 2.73104 0.00554 0.00000 0.07447 0.07309 2.80413 D65 -0.32342 0.00301 0.00000 0.03492 0.03362 -0.28980 D66 0.20907 -0.00248 0.00000 -0.06800 -0.06779 0.14128 D67 -2.84539 -0.00501 0.00000 -0.10755 -0.10726 -2.95265 D68 1.65124 0.00110 0.00000 0.05722 0.05693 1.70816 D69 -1.66367 0.00598 0.00000 0.13523 0.13458 -1.52909 D70 -0.29848 0.00317 0.00000 0.06971 0.06948 -0.22900 D71 2.66979 0.00805 0.00000 0.14771 0.14714 2.81693 D72 -2.80652 -0.00420 0.00000 -0.03427 -0.03446 -2.84097 D73 0.16176 0.00068 0.00000 0.04374 0.04320 0.20495 D74 0.00196 0.00004 0.00000 -0.00459 -0.00451 -0.00254 D75 2.24891 -0.00222 0.00000 -0.02372 -0.02373 2.22518 D76 -1.99641 -0.00310 0.00000 -0.02543 -0.02548 -2.02190 D77 -2.24500 0.00229 0.00000 0.01418 0.01428 -2.23072 D78 0.00194 0.00004 0.00000 -0.00495 -0.00494 -0.00300 D79 2.03981 -0.00084 0.00000 -0.00666 -0.00669 2.03312 D80 1.99995 0.00313 0.00000 0.01693 0.01704 2.01698 D81 -2.03630 0.00088 0.00000 -0.00220 -0.00218 -2.03848 D82 0.00157 0.00000 0.00000 -0.00391 -0.00394 -0.00237 D83 0.43083 -0.00320 0.00000 -0.11140 -0.11147 0.31935 D84 -2.56123 -0.00679 0.00000 -0.17367 -0.17567 -2.73691 D85 -0.40142 0.00347 0.00000 0.11182 0.11165 -0.28978 D86 2.66132 0.00604 0.00000 0.14785 0.14750 2.80882 Item Value Threshold Converged? Maximum Force 0.044626 0.000450 NO RMS Force 0.005048 0.000300 NO Maximum Displacement 0.260604 0.001800 NO RMS Displacement 0.042906 0.001200 NO Predicted change in Energy=-2.197705D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089009 0.017187 -0.086227 2 6 0 0.189629 -0.210450 0.285052 3 6 0 -0.765242 2.377698 0.247647 4 6 0 -1.588064 1.360508 -0.099194 5 1 0 -1.577361 -0.683293 -0.740271 6 1 0 -2.416846 1.558992 -0.755846 7 6 0 1.044091 0.885979 -1.736354 8 1 0 0.720094 0.115796 -2.398100 9 6 0 0.532955 2.124978 -1.733186 10 1 0 -0.235089 2.449045 -2.399022 11 1 0 -1.093918 3.396755 0.139209 12 1 0 0.617170 -1.191455 0.176739 13 6 0 0.331524 2.154013 1.268662 14 1 0 1.133529 2.871928 1.167273 15 1 0 -0.137869 2.350648 2.228625 16 6 0 0.870536 0.694393 1.287350 17 1 0 1.947227 0.658790 1.192896 18 1 0 0.635340 0.262484 2.257095 19 6 0 1.596633 3.075647 -1.325044 20 6 0 2.444004 0.960827 -1.256731 21 8 0 2.629561 2.269368 -0.809452 22 8 0 1.694573 4.239167 -1.453652 23 8 0 3.310132 0.149705 -1.260065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350771 0.000000 3 C 2.405891 2.758928 0.000000 4 C 1.433086 2.403278 1.353517 0.000000 5 H 1.075608 2.096931 3.317406 2.142013 0.000000 6 H 2.142126 3.317846 2.098826 1.075856 2.394331 7 C 2.833344 2.453232 3.071673 3.135876 3.213535 8 H 2.937233 2.754476 3.784494 3.487388 2.943678 9 C 3.128262 3.105701 2.381781 2.784433 3.650438 10 H 3.462966 3.802309 2.700187 2.881781 3.790078 11 H 3.387083 3.831539 1.076227 2.108866 4.201666 12 H 2.107371 1.075590 3.828177 3.384038 2.432098 13 C 2.901666 2.564821 1.515059 2.487066 3.966101 14 H 3.828901 3.342202 2.166866 3.360862 4.860786 15 H 3.421732 3.231710 2.078125 2.915850 4.482329 16 C 2.486995 1.512276 2.567152 2.900160 3.464313 17 H 3.356568 2.160766 3.347481 3.828863 4.238047 18 H 2.919711 2.076362 3.236301 3.420713 3.843793 19 C 4.254588 3.920523 2.922147 3.819255 4.954374 20 C 3.839625 2.971732 3.817058 4.213930 4.375070 21 O 4.407169 3.647013 3.557230 4.372512 5.140154 22 O 5.238635 5.008696 3.522808 4.571317 5.953577 23 O 4.554986 3.500663 4.883218 5.177450 4.985144 6 7 8 9 10 6 H 0.000000 7 C 3.659567 0.000000 8 H 3.823638 1.065862 0.000000 9 C 3.158616 1.340295 2.124604 0.000000 10 H 2.872679 2.125702 2.521195 1.066888 0.000000 11 H 2.434878 3.793787 4.526949 2.787471 2.842245 12 H 4.199991 2.856207 2.889515 3.828006 4.540279 13 C 3.464999 3.338531 4.213130 3.008739 3.722903 14 H 4.245862 3.518955 4.525381 3.054714 3.843228 15 H 3.837645 4.389003 5.209342 4.024534 4.629714 16 C 3.965988 3.034735 3.733625 3.359192 4.229722 17 H 4.863444 3.073724 3.833530 3.565365 4.568303 18 H 4.480467 4.062445 4.658277 4.404737 5.217099 19 C 4.328076 2.295457 3.268101 1.483833 2.213880 20 C 4.923062 1.481687 2.233532 2.287873 3.270651 21 O 5.096443 2.299267 3.287512 2.295624 3.281042 22 O 4.957220 3.427378 4.340942 2.428434 2.796758 23 O 5.919341 2.429792 2.829235 3.440677 4.376389 11 12 13 14 15 11 H 0.000000 12 H 4.897030 0.000000 13 C 2.202716 3.530729 0.000000 14 H 2.508761 4.214126 1.081154 0.000000 15 H 2.524684 4.162548 1.086518 1.736276 0.000000 16 C 3.532714 2.203197 1.556076 2.196643 2.155471 17 H 4.225551 2.495002 2.202710 2.358122 2.877975 18 H 4.159258 2.538139 2.155732 2.871428 2.226901 19 C 3.079970 4.628483 3.029394 2.543149 4.020284 20 C 4.516557 3.166145 3.501981 3.353422 4.554709 21 O 4.004405 4.123055 3.100459 2.551202 4.110376 22 O 3.320023 5.771536 3.690091 3.008880 4.525872 23 O 5.647739 3.333941 4.391334 4.247359 5.376227 16 17 18 19 20 16 C 0.000000 17 H 1.081413 0.000000 18 H 1.087321 1.735115 0.000000 19 C 3.608627 3.507725 4.655071 0.000000 20 C 3.003188 2.517675 4.013218 2.279290 0.000000 21 O 3.157736 2.658748 4.172315 1.408141 1.395266 22 O 4.556046 4.459501 5.541265 1.174696 3.368669 23 O 3.568983 2.851963 4.420141 3.391376 1.186637 21 22 23 21 O 0.000000 22 O 2.273611 0.000000 23 O 2.271386 4.401273 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 2.331050 0.574238 -0.774613 2 6 0 1.550919 1.327821 0.030427 3 6 0 1.366782 -1.421892 0.160246 4 6 0 2.241250 -0.854235 -0.702934 5 1 0 2.677941 0.987925 -1.704915 6 1 0 2.536076 -1.399065 -1.582539 7 6 0 -0.472931 0.643636 -1.175502 8 1 0 -0.237267 1.189504 -2.060122 9 6 0 -0.507635 -0.694925 -1.116845 10 1 0 -0.311770 -1.328301 -1.952740 11 1 0 1.212689 -2.486957 0.147712 12 1 0 1.510999 2.394676 -0.100422 13 6 0 1.032777 -0.732517 1.467383 14 1 0 0.076515 -1.048522 1.860573 15 1 0 1.785016 -1.084850 2.167754 16 6 0 1.135105 0.818372 1.392241 17 1 0 0.233309 1.301431 1.742770 18 1 0 1.930524 1.134805 2.062649 19 6 0 -1.524468 -1.099404 -0.114742 20 6 0 -1.410860 1.176607 -0.159811 21 8 0 -1.829081 0.079038 0.593316 22 8 0 -2.085451 -2.116438 0.060902 23 8 0 -1.818714 2.276543 0.018806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1974764 0.8537495 0.6692642 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.7597025280 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.002800 0.002530 0.005320 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.595653661 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0018 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 0.011263421 0.007260974 -0.017830156 2 6 -0.012273859 -0.009269652 0.014017004 3 6 -0.017466428 -0.001702823 0.017285906 4 6 0.012937102 0.002359582 -0.017404488 5 1 -0.004284044 -0.004263267 0.009455629 6 1 -0.005822387 0.000671024 0.009414418 7 6 0.007268730 0.000839209 -0.013954059 8 1 -0.000471123 -0.006469492 0.009847489 9 6 0.002345670 0.008876029 -0.020234243 10 1 -0.004638201 0.002577883 0.008926449 11 1 0.003301051 -0.000855502 -0.006348714 12 1 0.001907321 0.002540252 -0.005600877 13 6 -0.000390734 0.002548718 0.002280824 14 1 -0.000716638 -0.001553953 -0.001127074 15 1 0.002290091 0.000912415 0.000059074 16 6 0.000626234 -0.002597294 0.003242306 17 1 -0.001330777 0.000874395 -0.001103858 18 1 0.002512903 0.000972458 -0.000085037 19 6 -0.000472015 -0.031719780 0.004333504 20 6 -0.006210420 -0.000681646 0.001637936 21 8 0.004407821 0.005709681 -0.004897505 22 8 0.000259192 0.027743325 0.003764453 23 8 0.004957089 -0.004772537 0.004321020 ------------------------------------------------------------------- Cartesian Forces: Max 0.031719780 RMS 0.008836668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027088842 RMS 0.003244392 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21490 0.00117 0.00406 0.00631 0.00914 Eigenvalues --- 0.01455 0.01632 0.01793 0.01814 0.02337 Eigenvalues --- 0.02532 0.02736 0.02927 0.03136 0.03453 Eigenvalues --- 0.03617 0.04105 0.04480 0.04552 0.04601 Eigenvalues --- 0.05219 0.05445 0.05595 0.05801 0.06556 Eigenvalues --- 0.07677 0.08618 0.08844 0.09316 0.09754 Eigenvalues --- 0.09793 0.10938 0.11235 0.12232 0.12789 Eigenvalues --- 0.13652 0.15391 0.16350 0.17112 0.20619 Eigenvalues --- 0.21099 0.21849 0.25456 0.27410 0.28337 Eigenvalues --- 0.28993 0.29338 0.29690 0.29896 0.30001 Eigenvalues --- 0.30111 0.30116 0.30244 0.30487 0.30880 Eigenvalues --- 0.31532 0.32878 0.33364 0.36811 0.41659 Eigenvalues --- 0.61574 0.66134 0.76068 Eigenvectors required to have negative eigenvalues: R8 R4 R23 R2 D34 1 -0.57443 -0.54676 0.24514 -0.21350 -0.14711 D6 R7 R13 R1 R25 1 0.14422 0.12202 0.11885 0.11846 -0.11647 RFO step: Lambda0=4.532458312D-05 Lambda=-2.17457441D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.04202959 RMS(Int)= 0.00301849 Iteration 2 RMS(Cart)= 0.00276612 RMS(Int)= 0.00140704 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00140702 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55259 -0.00256 0.00000 -0.01286 -0.01225 2.54034 R2 2.70814 0.00219 0.00000 -0.03069 -0.02945 2.67869 R3 2.03260 -0.00103 0.00000 -0.00803 -0.00803 2.02457 R4 4.63594 0.00392 0.00000 0.04195 0.04186 4.67779 R5 2.03257 -0.00099 0.00000 -0.00659 -0.00659 2.02598 R6 2.85779 0.00182 0.00000 0.01348 0.01310 2.87089 R7 2.55778 -0.00366 0.00000 -0.02871 -0.02808 2.52970 R8 4.50091 0.00573 0.00000 0.16084 0.16061 4.66152 R9 2.03377 -0.00118 0.00000 -0.00836 -0.00836 2.02542 R10 2.86305 0.00165 0.00000 0.00732 0.00715 2.87020 R11 2.03307 -0.00114 0.00000 -0.00919 -0.00919 2.02389 R12 2.01419 -0.00130 0.00000 -0.01038 -0.01038 2.00380 R13 2.53279 0.01054 0.00000 -0.00028 0.00023 2.53302 R14 2.79998 0.00223 0.00000 0.00824 0.00840 2.80838 R15 2.01613 -0.00145 0.00000 -0.01511 -0.01511 2.00102 R16 2.80404 0.00138 0.00000 -0.00444 -0.00392 2.80012 R17 2.04309 -0.00146 0.00000 -0.00676 -0.00676 2.03633 R18 2.05322 -0.00077 0.00000 -0.00456 -0.00456 2.04866 R19 2.94056 0.00044 0.00000 0.01313 0.01245 2.95301 R20 2.04357 -0.00126 0.00000 -0.00644 -0.00644 2.03714 R21 2.05474 -0.00101 0.00000 -0.00822 -0.00822 2.04652 R22 2.66100 -0.00060 0.00000 -0.03640 -0.03718 2.62383 R23 2.21985 0.02709 0.00000 0.08058 0.08058 2.30043 R24 2.63667 0.00334 0.00000 0.00199 0.00101 2.63769 R25 2.24242 0.00687 0.00000 0.01656 0.01656 2.25898 A1 2.08300 0.00069 0.00000 0.01362 0.01295 2.09595 A2 2.07964 0.00083 0.00000 0.01302 0.00808 2.08772 A3 2.03402 0.00083 0.00000 0.03277 0.02812 2.06214 A4 1.59870 -0.00099 0.00000 -0.02121 -0.02098 1.57772 A5 2.09704 0.00103 0.00000 0.01269 0.01164 2.10868 A6 2.10314 0.00029 0.00000 0.00708 0.00707 2.11021 A7 1.75810 -0.00213 0.00000 -0.03512 -0.03517 1.72293 A8 1.69297 0.00067 0.00000 0.00391 0.00415 1.69713 A9 2.01915 -0.00037 0.00000 0.00028 -0.00033 2.01883 A10 1.60930 -0.00118 0.00000 -0.03542 -0.03510 1.57420 A11 2.09453 0.00084 0.00000 0.01142 0.00931 2.10385 A12 2.09649 0.00068 0.00000 0.01837 0.01779 2.11428 A13 1.75497 -0.00207 0.00000 -0.03696 -0.03689 1.71807 A14 1.72160 0.00041 0.00000 -0.01328 -0.01288 1.70872 A15 2.01394 -0.00031 0.00000 0.00629 0.00467 2.01861 A16 2.08337 0.00042 0.00000 0.01043 0.00979 2.09316 A17 2.03389 0.00090 0.00000 0.03413 0.02948 2.06337 A18 2.07837 0.00094 0.00000 0.01523 0.01025 2.08863 A19 1.65364 -0.00381 0.00000 -0.10517 -0.10444 1.54920 A20 1.85290 -0.00112 0.00000 0.01195 0.01215 1.86505 A21 1.65583 0.00013 0.00000 -0.02745 -0.02815 1.62768 A22 2.15738 0.00359 0.00000 0.07484 0.07311 2.23050 A23 2.12313 -0.00088 0.00000 -0.01893 -0.02517 2.09796 A24 1.88899 -0.00027 0.00000 0.00554 0.00505 1.89404 A25 1.88380 -0.00157 0.00000 -0.02493 -0.02528 1.85851 A26 1.66536 -0.00372 0.00000 -0.09188 -0.08898 1.57638 A27 1.66492 0.00004 0.00000 -0.03642 -0.03677 1.62815 A28 2.15779 0.00395 0.00000 0.07162 0.06715 2.22493 A29 1.89604 -0.00192 0.00000 -0.00836 -0.01042 1.88562 A30 2.08645 0.00098 0.00000 0.02349 0.01681 2.10326 A31 1.95602 -0.00072 0.00000 -0.01213 -0.01226 1.94376 A32 1.82963 0.00134 0.00000 0.02324 0.02332 1.85295 A33 1.97941 0.00012 0.00000 -0.00212 -0.00211 1.97731 A34 1.85788 -0.00023 0.00000 -0.00378 -0.00370 1.85418 A35 1.94662 0.00027 0.00000 -0.00232 -0.00250 1.94412 A36 1.88472 -0.00075 0.00000 -0.00089 -0.00091 1.88381 A37 1.97939 -0.00020 0.00000 -0.00508 -0.00538 1.97401 A38 1.95056 -0.00074 0.00000 -0.01402 -0.01398 1.93658 A39 1.82972 0.00177 0.00000 0.03118 0.03116 1.86089 A40 1.95488 0.00040 0.00000 -0.00605 -0.00633 1.94855 A41 1.88429 -0.00086 0.00000 0.00066 0.00075 1.88504 A42 1.85478 -0.00031 0.00000 -0.00329 -0.00321 1.85157 A43 1.83351 0.00186 0.00000 0.02814 0.02744 1.86095 A44 2.29727 0.00030 0.00000 0.01128 0.01051 2.30778 A45 2.14846 -0.00197 0.00000 -0.03343 -0.03426 2.11420 A46 1.85125 -0.00061 0.00000 0.00021 -0.00062 1.85063 A47 2.28389 0.00218 0.00000 0.01450 0.01457 2.29846 A48 2.14705 -0.00152 0.00000 -0.01304 -0.01298 2.13407 A49 1.89870 0.00231 0.00000 0.01226 0.00977 1.90847 D1 -1.19625 -0.00228 0.00000 -0.02908 -0.02949 -1.22574 D2 -3.00081 0.00064 0.00000 0.02265 0.02268 -2.97813 D3 0.53315 -0.00206 0.00000 -0.03639 -0.03653 0.49662 D4 1.49578 0.00366 0.00000 0.12481 0.12449 1.62026 D5 -0.30878 0.00658 0.00000 0.17654 0.17666 -0.13213 D6 -3.05801 0.00389 0.00000 0.11750 0.11745 -2.94055 D7 0.01167 0.00004 0.00000 -0.00526 -0.00511 0.00656 D8 2.71240 0.00564 0.00000 0.14055 0.14218 2.85458 D9 -2.69182 -0.00576 0.00000 -0.15041 -0.15189 -2.84371 D10 0.00892 -0.00016 0.00000 -0.00460 -0.00461 0.00431 D11 -1.22364 -0.00223 0.00000 -0.04763 -0.04720 -1.27083 D12 0.99360 -0.00030 0.00000 -0.00697 -0.00691 0.98669 D13 2.92369 -0.00077 0.00000 -0.00808 -0.00895 2.91474 D14 0.89018 -0.00172 0.00000 -0.04480 -0.04409 0.84609 D15 3.10742 0.00020 0.00000 -0.00414 -0.00380 3.10362 D16 -1.24568 -0.00027 0.00000 -0.00525 -0.00585 -1.25152 D17 2.94776 -0.00244 0.00000 -0.05182 -0.05147 2.89629 D18 -1.11819 -0.00051 0.00000 -0.01117 -0.01119 -1.12938 D19 0.81190 -0.00098 0.00000 -0.01228 -0.01323 0.79867 D20 -0.50777 0.00205 0.00000 0.03462 0.03422 -0.47356 D21 -2.73774 0.00230 0.00000 0.05924 0.05887 -2.67887 D22 1.54363 0.00202 0.00000 0.05228 0.05203 1.59566 D23 1.16817 0.00135 0.00000 0.01337 0.01333 1.18150 D24 -1.06179 0.00160 0.00000 0.03799 0.03798 -1.02381 D25 -3.06361 0.00132 0.00000 0.03103 0.03114 -3.03247 D26 3.00950 -0.00082 0.00000 -0.02451 -0.02458 2.98492 D27 0.77954 -0.00057 0.00000 0.00011 0.00007 0.77961 D28 -1.22228 -0.00085 0.00000 -0.00685 -0.00677 -1.22905 D29 1.21834 0.00193 0.00000 0.01479 0.01498 1.23332 D30 -1.47117 -0.00380 0.00000 -0.13945 -0.13928 -1.61045 D31 3.02520 -0.00106 0.00000 -0.04772 -0.04783 2.97737 D32 0.33570 -0.00679 0.00000 -0.20196 -0.20209 0.13361 D33 -0.54990 0.00205 0.00000 0.04865 0.04900 -0.50090 D34 3.04378 -0.00368 0.00000 -0.10558 -0.10526 2.93852 D35 -1.04721 -0.00055 0.00000 -0.00488 -0.00522 -1.05244 D36 1.18654 0.00147 0.00000 0.02117 0.02141 1.20795 D37 -2.99476 0.00186 0.00000 0.02388 0.02414 -2.97062 D38 3.12268 -0.00080 0.00000 -0.00229 -0.00284 3.11984 D39 -0.92675 0.00122 0.00000 0.02376 0.02379 -0.90296 D40 1.17513 0.00161 0.00000 0.02647 0.02652 1.20166 D41 1.06319 -0.00003 0.00000 0.00498 0.00501 1.06820 D42 -2.98624 0.00199 0.00000 0.03103 0.03164 -2.95460 D43 -0.88435 0.00238 0.00000 0.03373 0.03437 -0.84998 D44 2.73864 -0.00230 0.00000 -0.06942 -0.06940 2.66924 D45 -1.53652 -0.00215 0.00000 -0.06645 -0.06653 -1.60304 D46 0.51536 -0.00215 0.00000 -0.05408 -0.05396 0.46140 D47 1.03428 -0.00131 0.00000 -0.02387 -0.02383 1.01045 D48 3.04231 -0.00116 0.00000 -0.02090 -0.02095 3.02136 D49 -1.18900 -0.00117 0.00000 -0.00852 -0.00838 -1.19738 D50 -0.81735 0.00093 0.00000 0.02376 0.02387 -0.79349 D51 1.19068 0.00108 0.00000 0.02672 0.02674 1.21741 D52 -3.04063 0.00108 0.00000 0.03910 0.03931 -3.00132 D53 0.02959 0.00020 0.00000 0.00267 0.00250 0.03209 D54 -1.88226 0.00417 0.00000 0.10415 0.10712 -1.77514 D55 1.81542 -0.00118 0.00000 -0.05225 -0.05262 1.76280 D56 1.90097 -0.00382 0.00000 -0.08699 -0.09008 1.81089 D57 -0.01089 0.00015 0.00000 0.01449 0.01454 0.00365 D58 -2.59638 -0.00520 0.00000 -0.14191 -0.14520 -2.74159 D59 -1.73091 0.00060 0.00000 0.02653 0.02729 -1.70362 D60 2.64042 0.00456 0.00000 0.12802 0.13191 2.77233 D61 0.05492 -0.00078 0.00000 -0.02838 -0.02783 0.02709 D62 -1.75761 -0.00076 0.00000 -0.04378 -0.04299 -1.80059 D63 1.43165 -0.00199 0.00000 -0.08389 -0.08310 1.34855 D64 2.80413 0.00384 0.00000 0.10207 0.09955 2.90367 D65 -0.28980 0.00261 0.00000 0.06196 0.05943 -0.23036 D66 0.14128 -0.00197 0.00000 -0.04020 -0.03960 0.10168 D67 -2.95265 -0.00321 0.00000 -0.08030 -0.07971 -3.03236 D68 1.70816 0.00071 0.00000 0.03802 0.03823 1.74640 D69 -1.52909 0.00294 0.00000 0.10869 0.10885 -1.42024 D70 -0.22900 0.00283 0.00000 0.08135 0.08139 -0.14762 D71 2.81693 0.00506 0.00000 0.15202 0.15200 2.96893 D72 -2.84097 -0.00342 0.00000 -0.08606 -0.08468 -2.92566 D73 0.20495 -0.00118 0.00000 -0.01539 -0.01407 0.19089 D74 -0.00254 0.00026 0.00000 0.01363 0.01344 0.01090 D75 2.22518 -0.00059 0.00000 -0.01518 -0.01535 2.20982 D76 -2.02190 -0.00126 0.00000 -0.02222 -0.02235 -2.04425 D77 -2.23072 0.00091 0.00000 0.03401 0.03397 -2.19675 D78 -0.00300 0.00007 0.00000 0.00520 0.00518 0.00218 D79 2.03312 -0.00061 0.00000 -0.00184 -0.00183 2.03129 D80 2.01698 0.00149 0.00000 0.04043 0.04039 2.05737 D81 -2.03848 0.00065 0.00000 0.01161 0.01159 -2.02689 D82 -0.00237 -0.00003 0.00000 0.00458 0.00459 0.00223 D83 0.31935 -0.00337 0.00000 -0.10482 -0.10521 0.21414 D84 -2.73691 -0.00550 0.00000 -0.17055 -0.16888 -2.90578 D85 -0.28978 0.00341 0.00000 0.09323 0.09267 -0.19711 D86 2.80882 0.00464 0.00000 0.13030 0.12899 2.93782 Item Value Threshold Converged? Maximum Force 0.027089 0.000450 NO RMS Force 0.003244 0.000300 NO Maximum Displacement 0.256392 0.001800 NO RMS Displacement 0.042115 0.001200 NO Predicted change in Energy=-1.647428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075765 0.036111 -0.133134 2 6 0 0.185181 -0.207313 0.264198 3 6 0 -0.790747 2.373687 0.253295 4 6 0 -1.576985 1.362040 -0.134528 5 1 0 -1.605910 -0.705271 -0.696254 6 1 0 -2.466506 1.566650 -0.694811 7 6 0 1.057994 0.885771 -1.778074 8 1 0 0.737729 0.043996 -2.337737 9 6 0 0.553435 2.127397 -1.800354 10 1 0 -0.257575 2.482981 -2.380938 11 1 0 -1.103035 3.389748 0.115961 12 1 0 0.625742 -1.175615 0.131147 13 6 0 0.325637 2.159217 1.260558 14 1 0 1.119771 2.874832 1.124827 15 1 0 -0.103484 2.363780 2.234873 16 6 0 0.873324 0.695733 1.273636 17 1 0 1.943555 0.670568 1.146863 18 1 0 0.676942 0.273554 2.251400 19 6 0 1.604280 3.058266 -1.326194 20 6 0 2.446669 0.949903 -1.252670 21 8 0 2.647723 2.272692 -0.855086 22 8 0 1.677820 4.273351 -1.317975 23 8 0 3.297806 0.116632 -1.151600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344289 0.000000 3 C 2.386383 2.759368 0.000000 4 C 1.417502 2.393132 1.338658 0.000000 5 H 1.071356 2.092471 3.323569 2.142463 0.000000 6 H 2.142940 3.331380 2.087673 1.070995 2.429456 7 C 2.825010 2.475381 3.123811 3.141845 3.286051 8 H 2.854662 2.671803 3.804884 3.456771 2.957788 9 C 3.131676 3.138289 2.466771 2.810594 3.729051 10 H 3.421875 3.798744 2.689869 2.836143 3.849820 11 H 3.362986 3.823653 1.071805 2.097373 4.204968 12 H 2.105528 1.072103 3.823468 3.370798 2.426125 13 C 2.900670 2.571561 1.518845 2.490327 3.970551 14 H 3.802787 3.333731 2.158888 3.338714 4.854154 15 H 3.459889 3.252292 2.097399 2.964583 4.501984 16 C 2.492600 1.519210 2.574055 2.903602 3.462640 17 H 3.340243 2.154450 3.342975 3.809764 4.229505 18 H 2.968900 2.102863 3.249168 3.457983 3.854630 19 C 4.211823 3.899641 2.949506 3.797064 4.986617 20 C 3.807351 2.958778 3.843951 4.196415 4.412777 21 O 4.403167 3.669787 3.614110 4.381399 5.194890 22 O 5.190403 4.980722 3.488759 4.524382 5.996340 23 O 4.491312 3.434802 4.876914 5.133134 4.992924 6 7 8 9 10 6 H 0.000000 7 C 3.749555 0.000000 8 H 3.909578 1.060367 0.000000 9 C 3.264461 1.340415 2.159469 0.000000 10 H 2.926100 2.155284 2.634605 1.058893 0.000000 11 H 2.416628 3.811472 4.539064 2.830139 2.787747 12 H 4.214763 2.842759 2.755972 3.826985 4.525057 13 C 3.459865 3.375099 4.194246 3.069541 3.702087 14 H 4.228925 3.519519 4.488757 3.071820 3.786954 15 H 3.847381 4.431397 5.195940 4.095177 4.619920 16 C 3.973380 3.063193 3.672215 3.406083 4.222451 17 H 4.862445 3.063623 3.740193 3.569436 4.535988 18 H 4.498169 4.093491 4.595276 4.457432 5.216650 19 C 4.381194 2.285248 3.295444 1.481761 2.215838 20 C 4.983059 1.486129 2.217773 2.295820 3.307001 21 O 5.165223 2.302758 3.288376 2.302322 3.288344 22 O 4.988988 3.474417 4.450969 2.470232 2.842722 23 O 5.961418 2.449653 2.822444 3.463471 4.444279 11 12 13 14 15 11 H 0.000000 12 H 4.881746 0.000000 13 C 2.205768 3.533658 0.000000 14 H 2.494758 4.199713 1.077579 0.000000 15 H 2.557636 4.181477 1.084103 1.729084 0.000000 16 C 3.536089 2.206473 1.562664 2.198034 2.158821 17 H 4.211699 2.485298 2.201513 2.353271 2.870731 18 H 4.176013 2.568693 2.158914 2.869131 2.231229 19 C 3.085328 4.583353 3.022334 2.505175 4.009983 20 C 4.519558 3.122268 3.503931 3.334443 4.545909 21 O 4.032238 4.117267 3.143391 2.572405 4.138271 22 O 3.251167 5.735683 3.598165 2.869591 4.409335 23 O 5.629157 3.233461 4.338715 4.187317 5.299684 16 17 18 19 20 16 C 0.000000 17 H 1.078007 0.000000 18 H 1.082970 1.726826 0.000000 19 C 3.588171 3.454305 4.627500 0.000000 20 C 2.987012 2.467572 3.983452 2.271612 0.000000 21 O 3.188534 2.659032 4.186978 1.388469 1.395803 22 O 4.490324 4.373338 5.453492 1.217336 3.411847 23 O 3.477822 2.724661 4.298135 3.398783 1.195403 21 22 23 21 O 0.000000 22 O 2.271039 0.000000 23 O 2.271370 4.464342 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 2.303221 0.586117 -0.757116 2 6 0 1.532668 1.333869 0.051727 3 6 0 1.398843 -1.419864 0.166445 4 6 0 2.236224 -0.828409 -0.694357 5 1 0 2.755314 1.032983 -1.619512 6 1 0 2.643676 -1.391401 -1.509252 7 6 0 -0.483734 0.655857 -1.213949 8 1 0 -0.166149 1.280524 -2.009755 9 6 0 -0.526894 -0.683612 -1.187965 10 1 0 -0.247255 -1.352359 -1.959868 11 1 0 1.228109 -2.477007 0.120999 12 1 0 1.460934 2.394848 -0.084589 13 6 0 1.007202 -0.745874 1.469996 14 1 0 0.037589 -1.074572 1.806127 15 1 0 1.718079 -1.089427 2.212900 16 6 0 1.090810 0.813354 1.408866 17 1 0 0.165481 1.273481 1.715701 18 1 0 1.838021 1.136759 2.122944 19 6 0 -1.513964 -1.091026 -0.160676 20 6 0 -1.413030 1.178272 -0.178540 21 8 0 -1.878016 0.062991 0.520174 22 8 0 -2.008356 -2.168197 0.117149 23 8 0 -1.766362 2.289464 0.084893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1794423 0.8627837 0.6725125 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8637234757 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003867 0.004506 -0.003345 Ang= -0.78 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607783353 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0019 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 0.011441560 -0.011306333 -0.005674687 2 6 -0.009965735 -0.006190891 0.017745590 3 6 -0.008642938 0.004083603 0.019312647 4 6 -0.001157444 0.010245044 -0.007539684 5 1 -0.002450379 -0.002366916 0.001701065 6 1 -0.003609531 0.000004712 0.001569655 7 6 0.009965449 0.004760292 -0.012806422 8 1 -0.003919471 -0.003015426 0.003647925 9 6 0.013255883 0.001632605 -0.014009644 10 1 -0.005492947 0.000571561 0.002936544 11 1 0.000395802 0.001836716 -0.002765056 12 1 0.000833466 -0.000962983 -0.002969363 13 6 0.001234584 -0.001796565 -0.002966130 14 1 0.001499180 0.000455956 -0.000422153 15 1 -0.000925358 0.001245888 -0.000074505 16 6 -0.000135946 0.002397360 -0.004417585 17 1 0.001342829 0.000873793 0.000108631 18 1 -0.000497635 -0.002157663 0.000410421 19 6 0.005126107 0.050299979 0.006602904 20 6 0.006698062 -0.008042611 0.005265922 21 8 0.003784532 -0.002282698 -0.005004080 22 8 -0.008937474 -0.047030016 -0.000270868 23 8 -0.009842595 0.006744594 -0.000381127 ------------------------------------------------------------------- Cartesian Forces: Max 0.050299979 RMS 0.010375379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047484795 RMS 0.004405195 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21789 0.00100 0.00190 0.00496 0.00754 Eigenvalues --- 0.01396 0.01649 0.01778 0.01813 0.02328 Eigenvalues --- 0.02533 0.02713 0.02932 0.03088 0.03504 Eigenvalues --- 0.03623 0.04031 0.04422 0.04511 0.04592 Eigenvalues --- 0.05187 0.05396 0.05529 0.05850 0.06598 Eigenvalues --- 0.07328 0.08199 0.08800 0.09232 0.09585 Eigenvalues --- 0.09773 0.10803 0.11177 0.12158 0.12693 Eigenvalues --- 0.13769 0.15526 0.16221 0.17044 0.20549 Eigenvalues --- 0.20967 0.22099 0.25298 0.27350 0.28146 Eigenvalues --- 0.28994 0.29326 0.29683 0.29930 0.30009 Eigenvalues --- 0.30109 0.30133 0.30239 0.30466 0.30850 Eigenvalues --- 0.31529 0.32956 0.33333 0.36763 0.41638 Eigenvalues --- 0.61595 0.67062 0.76535 Eigenvectors required to have negative eigenvalues: R8 R4 R23 R2 R7 1 -0.59775 -0.54663 0.23696 -0.20671 0.12420 D34 R1 R13 D6 R25 1 -0.12251 0.11901 0.11704 0.11665 -0.11507 RFO step: Lambda0=3.159956365D-03 Lambda=-1.60521609D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05715904 RMS(Int)= 0.00477810 Iteration 2 RMS(Cart)= 0.00523436 RMS(Int)= 0.00112219 Iteration 3 RMS(Cart)= 0.00005528 RMS(Int)= 0.00112055 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00112055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54034 -0.00296 0.00000 0.00094 0.00155 2.54189 R2 2.67869 0.01326 0.00000 0.06160 0.06290 2.74159 R3 2.02457 0.00196 0.00000 0.00929 0.00929 2.03385 R4 4.67779 0.00975 0.00000 0.00307 0.00318 4.68097 R5 2.02598 0.00158 0.00000 0.01109 0.01109 2.03707 R6 2.87089 -0.00038 0.00000 -0.00220 -0.00229 2.86860 R7 2.52970 0.00328 0.00000 0.03632 0.03697 2.56667 R8 4.66152 0.00945 0.00000 -0.11579 -0.11628 4.54524 R9 2.02542 0.00198 0.00000 0.01261 0.01261 2.03803 R10 2.87020 -0.00079 0.00000 0.00137 0.00094 2.87114 R11 2.02389 0.00218 0.00000 0.01056 0.01056 2.03445 R12 2.00380 0.00165 0.00000 0.01004 0.01004 2.01384 R13 2.53302 0.00317 0.00000 0.00480 0.00456 2.53758 R14 2.80838 -0.00086 0.00000 -0.01151 -0.01171 2.79667 R15 2.00102 0.00279 0.00000 0.01676 0.01676 2.01778 R16 2.80012 -0.00009 0.00000 0.00888 0.00928 2.80941 R17 2.03633 0.00146 0.00000 0.01238 0.01238 2.04871 R18 2.04866 0.00053 0.00000 0.00317 0.00317 2.05183 R19 2.95301 0.00177 0.00000 0.00557 0.00492 2.95792 R20 2.03714 0.00130 0.00000 0.01027 0.01027 2.04741 R21 2.04652 0.00130 0.00000 0.00857 0.00857 2.05509 R22 2.62383 0.00317 0.00000 0.05316 0.05311 2.67694 R23 2.30043 -0.04748 0.00000 -0.08997 -0.08997 2.21047 R24 2.63769 0.00099 0.00000 -0.01727 -0.01784 2.61985 R25 2.25898 -0.01174 0.00000 -0.06614 -0.06614 2.19285 A1 2.09595 -0.00077 0.00000 -0.00956 -0.01023 2.08572 A2 2.08772 0.00077 0.00000 0.01544 0.01182 2.09954 A3 2.06214 0.00045 0.00000 0.02833 0.02489 2.08703 A4 1.57772 0.00074 0.00000 0.01097 0.01096 1.58868 A5 2.10868 -0.00128 0.00000 -0.01544 -0.01555 2.09313 A6 2.11021 0.00069 0.00000 0.00068 0.00088 2.11109 A7 1.72293 -0.00032 0.00000 -0.02667 -0.02653 1.69640 A8 1.69713 -0.00238 0.00000 -0.02331 -0.02292 1.67421 A9 2.01883 0.00119 0.00000 0.02656 0.02566 2.04449 A10 1.57420 0.00006 0.00000 0.03034 0.03007 1.60427 A11 2.10385 -0.00024 0.00000 -0.01343 -0.01323 2.09061 A12 2.11428 -0.00030 0.00000 -0.01038 -0.01004 2.10424 A13 1.71807 -0.00032 0.00000 -0.02988 -0.02948 1.68860 A14 1.70872 -0.00186 0.00000 -0.01298 -0.01265 1.69608 A15 2.01861 0.00119 0.00000 0.02687 0.02631 2.04493 A16 2.09316 -0.00115 0.00000 -0.00687 -0.00723 2.08594 A17 2.06337 0.00044 0.00000 0.02837 0.02512 2.08850 A18 2.08863 0.00115 0.00000 0.01125 0.00788 2.09651 A19 1.54920 -0.00194 0.00000 -0.08556 -0.08473 1.46448 A20 1.86505 0.00005 0.00000 -0.00684 -0.00689 1.85816 A21 1.62768 -0.00032 0.00000 0.01841 0.01985 1.64752 A22 2.23050 0.00093 0.00000 0.02860 0.02629 2.25679 A23 2.09796 0.00040 0.00000 -0.00146 -0.00222 2.09574 A24 1.89404 -0.00045 0.00000 0.00348 0.00228 1.89631 A25 1.85851 0.00006 0.00000 0.02298 0.02313 1.88164 A26 1.57638 -0.00180 0.00000 -0.08383 -0.08377 1.49261 A27 1.62815 -0.00141 0.00000 0.00729 0.00700 1.63515 A28 2.22493 0.00069 0.00000 0.01181 0.01095 2.23588 A29 1.88562 0.00087 0.00000 0.01885 0.01787 1.90349 A30 2.10326 -0.00032 0.00000 -0.00654 -0.00699 2.09627 A31 1.94376 0.00013 0.00000 -0.00305 -0.00316 1.94060 A32 1.85295 -0.00125 0.00000 0.00080 0.00071 1.85367 A33 1.97731 0.00092 0.00000 0.00354 0.00341 1.98072 A34 1.85418 0.00018 0.00000 0.00471 0.00481 1.85899 A35 1.94412 -0.00046 0.00000 -0.02071 -0.02089 1.92323 A36 1.88381 0.00039 0.00000 0.01692 0.01712 1.90093 A37 1.97401 0.00207 0.00000 0.01119 0.01148 1.98549 A38 1.93658 0.00017 0.00000 -0.00392 -0.00400 1.93257 A39 1.86089 -0.00199 0.00000 -0.00617 -0.00644 1.85445 A40 1.94855 -0.00118 0.00000 -0.02080 -0.02109 1.92746 A41 1.88504 0.00039 0.00000 0.01440 0.01456 1.89959 A42 1.85157 0.00039 0.00000 0.00646 0.00659 1.85816 A43 1.86095 -0.00088 0.00000 -0.02227 -0.02577 1.83517 A44 2.30778 -0.00591 0.00000 -0.05390 -0.05417 2.25361 A45 2.11420 0.00678 0.00000 0.07833 0.07728 2.19147 A46 1.85063 0.00075 0.00000 0.01272 0.00968 1.86031 A47 2.29846 -0.00225 0.00000 -0.03236 -0.03121 2.26725 A48 2.13407 0.00150 0.00000 0.01992 0.02102 2.15509 A49 1.90847 0.00038 0.00000 0.02236 0.01858 1.92705 D1 -1.22574 0.00017 0.00000 0.02372 0.02328 -1.20246 D2 -2.97813 0.00024 0.00000 0.05007 0.04939 -2.92875 D3 0.49662 -0.00210 0.00000 0.00319 0.00321 0.49984 D4 1.62026 0.00201 0.00000 0.16040 0.16008 1.78034 D5 -0.13213 0.00209 0.00000 0.18674 0.18619 0.05406 D6 -2.94055 -0.00026 0.00000 0.13986 0.14001 -2.80054 D7 0.00656 0.00000 0.00000 0.01294 0.01280 0.01936 D8 2.85458 0.00190 0.00000 0.13818 0.13912 2.99370 D9 -2.84371 -0.00187 0.00000 -0.11973 -0.12089 -2.96460 D10 0.00431 0.00003 0.00000 0.00551 0.00544 0.00975 D11 -1.27083 0.00120 0.00000 0.01768 0.01680 -1.25403 D12 0.98669 0.00149 0.00000 0.01471 0.01515 1.00185 D13 2.91474 0.00091 0.00000 0.02356 0.02315 2.93788 D14 0.84609 0.00000 0.00000 0.00130 0.00030 0.84639 D15 3.10362 0.00028 0.00000 -0.00167 -0.00135 3.10226 D16 -1.25152 -0.00029 0.00000 0.00717 0.00664 -1.24488 D17 2.89629 0.00060 0.00000 0.01730 0.01628 2.91257 D18 -1.12938 0.00088 0.00000 0.01433 0.01464 -1.11474 D19 0.79867 0.00031 0.00000 0.02317 0.02263 0.82130 D20 -0.47356 0.00107 0.00000 -0.01612 -0.01645 -0.49000 D21 -2.67887 0.00088 0.00000 0.00617 0.00610 -2.67277 D22 1.59566 0.00145 0.00000 0.00397 0.00392 1.59958 D23 1.18150 0.00061 0.00000 -0.01731 -0.01739 1.16411 D24 -1.02381 0.00042 0.00000 0.00498 0.00515 -1.01866 D25 -3.03247 0.00099 0.00000 0.00278 0.00298 -3.02950 D26 2.98492 -0.00071 0.00000 -0.05334 -0.05404 2.93088 D27 0.77961 -0.00090 0.00000 -0.03105 -0.03150 0.74812 D28 -1.22905 -0.00033 0.00000 -0.03325 -0.03367 -1.26272 D29 1.23332 -0.00004 0.00000 -0.01666 -0.01664 1.21668 D30 -1.61045 -0.00184 0.00000 -0.14654 -0.14644 -1.75689 D31 2.97737 -0.00040 0.00000 -0.03474 -0.03462 2.94275 D32 0.13361 -0.00220 0.00000 -0.16461 -0.16442 -0.03081 D33 -0.50090 0.00213 0.00000 -0.01897 -0.01895 -0.51985 D34 2.93852 0.00033 0.00000 -0.14884 -0.14875 2.78977 D35 -1.05244 -0.00024 0.00000 0.01428 0.01423 -1.03821 D36 1.20795 -0.00018 0.00000 0.00018 -0.00022 1.20773 D37 -2.97062 -0.00069 0.00000 -0.01194 -0.01142 -2.98204 D38 3.11984 0.00002 0.00000 0.02538 0.02562 -3.13773 D39 -0.90296 0.00008 0.00000 0.01128 0.01117 -0.89179 D40 1.20166 -0.00043 0.00000 -0.00085 -0.00003 1.20163 D41 1.06820 -0.00070 0.00000 0.00761 0.00775 1.07596 D42 -2.95460 -0.00064 0.00000 -0.00650 -0.00669 -2.96129 D43 -0.84998 -0.00115 0.00000 -0.01862 -0.01789 -0.86787 D44 2.66924 -0.00140 0.00000 -0.01526 -0.01530 2.65394 D45 -1.60304 -0.00182 0.00000 -0.01076 -0.01078 -1.61383 D46 0.46140 -0.00163 0.00000 0.01246 0.01269 0.47409 D47 1.01045 -0.00026 0.00000 -0.04116 -0.04110 0.96935 D48 3.02136 -0.00068 0.00000 -0.03666 -0.03658 2.98477 D49 -1.19738 -0.00049 0.00000 -0.01344 -0.01311 -1.21049 D50 -0.79349 0.00077 0.00000 -0.00720 -0.00704 -0.80053 D51 1.21741 0.00035 0.00000 -0.00270 -0.00252 1.21489 D52 -3.00132 0.00054 0.00000 0.02052 0.02095 -2.98037 D53 0.03209 0.00026 0.00000 -0.00722 -0.00771 0.02439 D54 -1.77514 0.00230 0.00000 0.08056 0.08049 -1.69466 D55 1.76280 -0.00098 0.00000 0.01618 0.01588 1.77868 D56 1.81089 -0.00187 0.00000 -0.11515 -0.11661 1.69428 D57 0.00365 0.00017 0.00000 -0.02737 -0.02842 -0.02477 D58 -2.74159 -0.00311 0.00000 -0.09174 -0.09303 -2.83462 D59 -1.70362 0.00076 0.00000 -0.02635 -0.02796 -1.73158 D60 2.77233 0.00280 0.00000 0.06143 0.06023 2.83256 D61 0.02709 -0.00048 0.00000 -0.00295 -0.00438 0.02272 D62 -1.80059 -0.00101 0.00000 -0.08340 -0.08329 -1.88388 D63 1.34855 -0.00084 0.00000 -0.12650 -0.12573 1.22283 D64 2.90367 0.00139 0.00000 0.00511 0.00338 2.90706 D65 -0.23036 0.00156 0.00000 -0.03800 -0.03905 -0.26942 D66 0.10168 -0.00116 0.00000 -0.08322 -0.08273 0.01894 D67 -3.03236 -0.00099 0.00000 -0.12632 -0.12517 3.12565 D68 1.74640 0.00187 0.00000 0.12446 0.12328 1.86967 D69 -1.42024 0.00160 0.00000 0.23016 0.22803 -1.19221 D70 -0.14762 0.00217 0.00000 0.09414 0.09261 -0.05501 D71 2.96893 0.00190 0.00000 0.19984 0.19736 -3.11690 D72 -2.92566 -0.00108 0.00000 0.03070 0.02981 -2.89584 D73 0.19089 -0.00135 0.00000 0.13640 0.13457 0.32545 D74 0.01090 -0.00015 0.00000 0.00206 0.00207 0.01297 D75 2.20982 0.00077 0.00000 -0.01124 -0.01136 2.19846 D76 -2.04425 0.00082 0.00000 -0.00633 -0.00660 -2.05084 D77 -2.19675 -0.00070 0.00000 0.02044 0.02056 -2.17619 D78 0.00218 0.00023 0.00000 0.00714 0.00713 0.00930 D79 2.03129 0.00028 0.00000 0.01205 0.01189 2.04318 D80 2.05737 -0.00090 0.00000 0.01614 0.01636 2.07374 D81 -2.02689 0.00003 0.00000 0.00284 0.00293 -2.02395 D82 0.00223 0.00008 0.00000 0.00774 0.00770 0.00992 D83 0.21414 -0.00297 0.00000 -0.14817 -0.14656 0.06759 D84 -2.90578 -0.00253 0.00000 -0.23752 -0.24423 3.13317 D85 -0.19711 0.00250 0.00000 0.14190 0.14191 -0.05519 D86 2.93782 0.00233 0.00000 0.17969 0.18067 3.11848 Item Value Threshold Converged? Maximum Force 0.047485 0.000450 NO RMS Force 0.004405 0.000300 NO Maximum Displacement 0.344341 0.001800 NO RMS Displacement 0.058010 0.001200 NO Predicted change in Energy=-1.136454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073126 0.009787 -0.160052 2 6 0 0.188062 -0.220558 0.246975 3 6 0 -0.770256 2.391207 0.198003 4 6 0 -1.581736 1.368400 -0.176339 5 1 0 -1.651859 -0.779527 -0.607720 6 1 0 -2.537210 1.574228 -0.627709 7 6 0 1.090681 0.898649 -1.770075 8 1 0 0.739349 0.026798 -2.272180 9 6 0 0.586238 2.143126 -1.772668 10 1 0 -0.265665 2.507727 -2.303182 11 1 0 -1.073574 3.409967 0.015673 12 1 0 0.639502 -1.185044 0.079658 13 6 0 0.333729 2.168060 1.217721 14 1 0 1.155150 2.858553 1.063349 15 1 0 -0.094585 2.409489 2.185804 16 6 0 0.864354 0.695847 1.250543 17 1 0 1.939960 0.678457 1.121622 18 1 0 0.664683 0.272408 2.232123 19 6 0 1.626923 3.089863 -1.292187 20 6 0 2.478541 0.951594 -1.258950 21 8 0 2.734981 2.277763 -0.946668 22 8 0 1.556459 4.246940 -1.135758 23 8 0 3.242998 0.094975 -1.090579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345112 0.000000 3 C 2.427157 2.782461 0.000000 4 C 1.450785 2.415816 1.358222 0.000000 5 H 1.076269 2.104343 3.388210 2.191939 0.000000 6 H 2.193107 3.378378 2.114564 1.076583 2.514838 7 C 2.839773 2.477062 3.092595 3.146819 3.418899 8 H 2.783243 2.590606 3.737799 3.402922 3.022988 9 C 3.147246 3.134406 2.405238 2.801532 3.861099 10 H 3.388909 3.762009 2.554235 2.748376 3.949957 11 H 3.404717 3.850446 1.078479 2.112603 4.274914 12 H 2.101946 1.077973 3.845906 3.394040 2.426369 13 C 2.921582 2.582453 1.519342 2.500373 3.995381 14 H 3.818034 3.329061 2.162041 3.353793 4.889519 15 H 3.495590 3.279649 2.099576 2.979129 4.516493 16 C 2.492846 1.517998 2.579541 2.910614 3.458496 17 H 3.341930 2.154619 3.336443 3.816159 4.244703 18 H 2.968408 2.100237 3.268945 3.471064 3.812826 19 C 4.249572 3.924057 2.907792 3.808418 5.117723 20 C 3.835221 2.981282 3.840557 4.222751 4.525603 21 O 4.501573 3.762072 3.689150 4.478213 5.357823 22 O 5.081357 4.872679 3.261329 4.365174 5.986443 23 O 4.416114 3.349812 4.799930 5.073017 4.995751 6 7 8 9 10 6 H 0.000000 7 C 3.863030 0.000000 8 H 3.979279 1.065678 0.000000 9 C 3.374983 1.342830 2.179862 0.000000 10 H 2.972970 2.170947 2.676943 1.067763 0.000000 11 H 2.434360 3.765582 4.468421 2.749186 2.616074 12 H 4.266785 2.822561 2.647579 3.809287 4.487072 13 C 3.464179 3.333363 4.114480 3.001135 3.587675 14 H 4.259423 3.445819 4.395165 2.979679 3.670875 15 H 3.818368 4.397326 5.123113 4.025416 4.493319 16 C 3.983719 3.035866 3.587872 3.363298 4.145940 17 H 4.889542 3.021866 3.658418 3.514931 4.465456 18 H 4.486144 4.073235 4.511612 4.420870 5.141127 19 C 4.480925 2.305938 3.336246 1.486674 2.223260 20 C 5.093516 1.479935 2.215101 2.294443 3.323047 21 O 5.328480 2.298625 3.287305 2.305971 3.301045 22 O 4.915245 3.439529 4.446204 2.402711 2.776307 23 O 5.984417 2.395845 2.769312 3.423235 4.427470 11 12 13 14 15 11 H 0.000000 12 H 4.904370 0.000000 13 C 2.228845 3.554152 0.000000 14 H 2.523666 4.193354 1.084132 0.000000 15 H 2.582411 4.230296 1.085783 1.738793 0.000000 16 C 3.556250 2.226944 1.565265 2.190183 2.175051 17 H 4.214932 2.499904 2.192745 2.317788 2.875470 18 H 4.216451 2.599597 2.175325 2.880058 2.268424 19 C 3.017557 4.596933 2.970137 2.413426 3.939914 20 C 4.503974 3.120762 3.494841 3.283432 4.540129 21 O 4.088163 4.175573 3.234599 2.621708 4.223290 22 O 2.990550 5.641321 3.369818 2.631490 4.139438 23 O 5.553895 3.128273 4.253208 4.078710 5.218345 16 17 18 19 20 16 C 0.000000 17 H 1.083444 0.000000 18 H 1.087506 1.739086 0.000000 19 C 3.574675 3.426273 4.613537 0.000000 20 C 2.994755 2.455972 3.992363 2.301859 0.000000 21 O 3.290811 2.732702 4.290955 1.416574 1.386364 22 O 4.334017 4.239919 5.285338 1.169728 3.424138 23 O 3.391142 2.632906 4.209458 3.409061 1.160404 21 22 23 21 O 0.000000 22 O 2.302679 0.000000 23 O 2.245741 4.481659 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 2.309092 0.657996 -0.713102 2 6 0 1.504441 1.367450 0.098401 3 6 0 1.367608 -1.411378 0.136833 4 6 0 2.250217 -0.791387 -0.688624 5 1 0 2.883992 1.153521 -1.476189 6 1 0 2.788954 -1.359056 -1.427911 7 6 0 -0.489190 0.671523 -1.196571 8 1 0 -0.098445 1.331475 -1.936471 9 6 0 -0.505673 -0.671072 -1.177675 10 1 0 -0.142634 -1.345065 -1.922024 11 1 0 1.186901 -2.469279 0.030492 12 1 0 1.395703 2.430032 -0.046930 13 6 0 0.948467 -0.764207 1.445989 14 1 0 -0.046833 -1.079581 1.737985 15 1 0 1.627318 -1.144727 2.203150 16 6 0 1.035790 0.798484 1.425413 17 1 0 0.087324 1.234216 1.715933 18 1 0 1.762727 1.119378 2.167880 19 6 0 -1.509022 -1.130344 -0.181403 20 6 0 -1.455996 1.170872 -0.193503 21 8 0 -2.006546 0.053910 0.415838 22 8 0 -1.791589 -2.221146 0.132558 23 8 0 -1.724291 2.259917 0.104046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1806686 0.8841037 0.6775386 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7693049156 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.006602 0.008878 -0.009309 Ang= -1.66 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.604964833 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0017 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 -0.001870528 0.008647785 0.004944040 2 6 -0.011385622 -0.006457121 0.008845772 3 6 -0.022613781 -0.012114447 0.008806256 4 6 0.010060434 0.002598091 0.008725860 5 1 0.001752381 0.004121129 -0.003554036 6 1 0.004323396 -0.001874977 -0.003363823 7 6 0.000681595 0.007752320 -0.014540721 8 1 -0.001481244 0.003583447 0.002674305 9 6 0.005487526 -0.005306244 -0.021970925 10 1 0.002956896 -0.002321849 0.003827147 11 1 0.001873717 -0.002482778 0.002294192 12 1 -0.000356566 0.002471683 0.002923592 13 6 0.005834564 0.000961093 -0.005252796 14 1 -0.003530006 -0.001226814 0.002529500 15 1 0.000197203 -0.000416571 -0.001097045 16 6 0.004867881 0.001852099 -0.003652146 17 1 -0.002468287 -0.000871565 0.002114356 18 1 0.000132279 0.000582344 -0.002032457 19 6 -0.005295325 -0.053329485 0.002361811 20 6 -0.046229788 0.038629980 -0.007369766 21 8 -0.000244706 0.022627869 0.000152196 22 8 0.010687366 0.037762363 0.004073585 23 8 0.046620615 -0.045188353 0.008561105 ------------------------------------------------------------------- Cartesian Forces: Max 0.053329485 RMS 0.014886870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065313498 RMS 0.006848866 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21326 -0.00398 0.00193 0.00508 0.00797 Eigenvalues --- 0.01439 0.01656 0.01789 0.01915 0.02322 Eigenvalues --- 0.02521 0.02690 0.02921 0.03041 0.03529 Eigenvalues --- 0.03622 0.03960 0.04376 0.04488 0.04569 Eigenvalues --- 0.05150 0.05355 0.05492 0.05803 0.06589 Eigenvalues --- 0.06891 0.07806 0.08594 0.08998 0.09421 Eigenvalues --- 0.09768 0.10709 0.11158 0.12088 0.12628 Eigenvalues --- 0.13640 0.15916 0.16115 0.17117 0.20434 Eigenvalues --- 0.20952 0.22832 0.25126 0.27334 0.27836 Eigenvalues --- 0.29004 0.29348 0.29683 0.29942 0.30036 Eigenvalues --- 0.30107 0.30163 0.30238 0.30465 0.30826 Eigenvalues --- 0.31563 0.33055 0.33599 0.36751 0.41741 Eigenvalues --- 0.62455 0.68920 0.78245 Eigenvectors required to have negative eigenvalues: R8 R4 R23 R2 R7 1 -0.59216 -0.55041 0.25086 -0.21806 0.11911 R1 R13 D34 D58 D6 1 0.11895 0.11778 -0.10897 0.10442 0.10388 RFO step: Lambda0=1.023833317D-03 Lambda=-1.65791232D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.04741299 RMS(Int)= 0.00264981 Iteration 2 RMS(Cart)= 0.00341809 RMS(Int)= 0.00077209 Iteration 3 RMS(Cart)= 0.00001850 RMS(Int)= 0.00077194 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00077194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54189 -0.00395 0.00000 0.00034 0.00037 2.54227 R2 2.74159 -0.01074 0.00000 -0.06632 -0.06581 2.67578 R3 2.03385 -0.00249 0.00000 -0.00647 -0.00647 2.02739 R4 4.68097 0.01149 0.00000 0.13257 0.13225 4.81322 R5 2.03707 -0.00281 0.00000 -0.00895 -0.00895 2.02813 R6 2.86860 -0.00254 0.00000 -0.00723 -0.00720 2.86140 R7 2.56667 -0.01538 0.00000 -0.01222 -0.01173 2.55494 R8 4.54524 0.01450 0.00000 -0.13095 -0.13061 4.41463 R9 2.03803 -0.00326 0.00000 -0.00760 -0.00760 2.03043 R10 2.87114 -0.00124 0.00000 0.00343 0.00299 2.87413 R11 2.03445 -0.00279 0.00000 -0.00537 -0.00537 2.02908 R12 2.01384 -0.00370 0.00000 -0.01075 -0.01075 2.00309 R13 2.53758 -0.00836 0.00000 0.00070 0.00086 2.53844 R14 2.79667 0.00536 0.00000 -0.02116 -0.02151 2.77516 R15 2.01778 -0.00505 0.00000 -0.01153 -0.01153 2.00625 R16 2.80941 0.00222 0.00000 0.01476 0.01529 2.82469 R17 2.04871 -0.00382 0.00000 -0.00825 -0.00825 2.04046 R18 2.05183 -0.00115 0.00000 -0.00349 -0.00349 2.04834 R19 2.95792 -0.00356 0.00000 -0.00828 -0.00880 2.94912 R20 2.04741 -0.00269 0.00000 -0.00555 -0.00555 2.04186 R21 2.05509 -0.00209 0.00000 -0.00140 -0.00140 2.05369 R22 2.67694 -0.01283 0.00000 -0.08856 -0.08834 2.58860 R23 2.21047 0.03725 0.00000 0.07437 0.07437 2.28484 R24 2.61985 0.00792 0.00000 0.02289 0.02237 2.64222 R25 2.19285 0.06531 0.00000 0.08070 0.08070 2.27354 A1 2.08572 0.00104 0.00000 0.00352 0.00309 2.08880 A2 2.09954 0.00114 0.00000 0.00271 0.00197 2.10151 A3 2.08703 -0.00231 0.00000 0.00285 0.00212 2.08915 A4 1.58868 -0.00135 0.00000 -0.00931 -0.00988 1.57879 A5 2.09313 0.00203 0.00000 0.01280 0.01275 2.10588 A6 2.11109 -0.00030 0.00000 0.00645 0.00615 2.11724 A7 1.69640 -0.00056 0.00000 -0.00431 -0.00426 1.69214 A8 1.67421 0.00148 0.00000 -0.03384 -0.03331 1.64090 A9 2.04449 -0.00159 0.00000 -0.00582 -0.00679 2.03770 A10 1.60427 -0.00040 0.00000 0.03912 0.03930 1.64357 A11 2.09061 0.00072 0.00000 0.01222 0.01206 2.10267 A12 2.10424 0.00120 0.00000 -0.00316 -0.00322 2.10102 A13 1.68860 -0.00041 0.00000 -0.00793 -0.00831 1.68028 A14 1.69608 0.00025 0.00000 -0.00557 -0.00563 1.69044 A15 2.04493 -0.00172 0.00000 -0.01709 -0.01729 2.02763 A16 2.08594 0.00238 0.00000 0.01208 0.01221 2.09815 A17 2.08850 -0.00274 0.00000 -0.00209 -0.00296 2.08554 A18 2.09651 0.00022 0.00000 -0.00115 -0.00201 2.09450 A19 1.46448 0.00014 0.00000 -0.02602 -0.02699 1.43749 A20 1.85816 -0.00106 0.00000 -0.03684 -0.03692 1.82124 A21 1.64752 0.00139 0.00000 0.01992 0.01943 1.66696 A22 2.25679 -0.00162 0.00000 -0.02252 -0.02400 2.23279 A23 2.09574 0.00185 0.00000 0.03771 0.03854 2.13427 A24 1.89631 -0.00025 0.00000 -0.00025 -0.00110 1.89521 A25 1.88164 -0.00164 0.00000 0.02790 0.02759 1.90924 A26 1.49261 -0.00018 0.00000 -0.03298 -0.03335 1.45926 A27 1.63515 0.00172 0.00000 0.03186 0.03362 1.66876 A28 2.23588 0.00007 0.00000 0.01218 0.01288 2.24876 A29 1.90349 -0.00127 0.00000 -0.02218 -0.02373 1.87975 A30 2.09627 0.00138 0.00000 0.00330 0.00379 2.10006 A31 1.94060 0.00080 0.00000 0.00488 0.00483 1.94543 A32 1.85367 -0.00051 0.00000 0.00257 0.00266 1.85632 A33 1.98072 -0.00059 0.00000 -0.00648 -0.00656 1.97415 A34 1.85899 -0.00061 0.00000 -0.00920 -0.00921 1.84978 A35 1.92323 0.00128 0.00000 0.00936 0.00938 1.93261 A36 1.90093 -0.00049 0.00000 -0.00190 -0.00187 1.89906 A37 1.98549 -0.00232 0.00000 -0.00382 -0.00344 1.98205 A38 1.93257 0.00102 0.00000 0.00432 0.00421 1.93678 A39 1.85445 0.00030 0.00000 -0.00823 -0.00848 1.84597 A40 1.92746 0.00214 0.00000 0.01605 0.01575 1.94321 A41 1.89959 -0.00040 0.00000 -0.00478 -0.00480 1.89479 A42 1.85816 -0.00079 0.00000 -0.00497 -0.00487 1.85329 A43 1.83517 0.00643 0.00000 0.03116 0.02912 1.86429 A44 2.25361 0.01012 0.00000 0.05408 0.05466 2.30828 A45 2.19147 -0.01626 0.00000 -0.08795 -0.08688 2.10459 A46 1.86031 -0.00090 0.00000 0.00469 0.00128 1.86159 A47 2.26725 0.00499 0.00000 0.02868 0.03026 2.29751 A48 2.15509 -0.00403 0.00000 -0.03407 -0.03251 2.12258 A49 1.92705 -0.00387 0.00000 -0.00374 -0.00792 1.91913 D1 -1.20246 -0.00198 0.00000 0.01799 0.01783 -1.18463 D2 -2.92875 -0.00076 0.00000 0.02705 0.02734 -2.90140 D3 0.49984 -0.00111 0.00000 -0.02664 -0.02671 0.47313 D4 1.78034 -0.00320 0.00000 0.08393 0.08375 1.86409 D5 0.05406 -0.00197 0.00000 0.09299 0.09326 0.14732 D6 -2.80054 -0.00232 0.00000 0.03931 0.03921 -2.76133 D7 0.01936 -0.00002 0.00000 0.02211 0.02200 0.04135 D8 2.99370 -0.00098 0.00000 0.08194 0.08191 3.07562 D9 -2.96460 0.00087 0.00000 -0.04335 -0.04343 -3.00803 D10 0.00975 -0.00008 0.00000 0.01648 0.01648 0.02623 D11 -1.25403 -0.00054 0.00000 0.03577 0.03553 -1.21850 D12 1.00185 -0.00230 0.00000 0.00070 0.00129 1.00313 D13 2.93788 -0.00230 0.00000 0.00012 -0.00080 2.93708 D14 0.84639 0.00125 0.00000 0.04686 0.04655 0.89293 D15 3.10226 -0.00051 0.00000 0.01178 0.01231 3.11457 D16 -1.24488 -0.00050 0.00000 0.01121 0.01022 -1.23467 D17 2.91257 -0.00018 0.00000 0.03334 0.03269 2.94526 D18 -1.11474 -0.00195 0.00000 -0.00174 -0.00155 -1.11628 D19 0.82130 -0.00194 0.00000 -0.00232 -0.00364 0.81766 D20 -0.49000 0.00237 0.00000 0.02442 0.02438 -0.46562 D21 -2.67277 0.00047 0.00000 0.00244 0.00249 -2.67028 D22 1.59958 0.00072 0.00000 0.01071 0.01085 1.61043 D23 1.16411 0.00163 0.00000 -0.00620 -0.00681 1.15730 D24 -1.01866 -0.00027 0.00000 -0.02819 -0.02870 -1.04737 D25 -3.02950 -0.00001 0.00000 -0.01991 -0.02035 -3.04984 D26 2.93088 0.00146 0.00000 -0.03071 -0.03066 2.90022 D27 0.74812 -0.00044 0.00000 -0.05270 -0.05256 0.69556 D28 -1.26272 -0.00019 0.00000 -0.04442 -0.04420 -1.30692 D29 1.21668 0.00142 0.00000 0.00667 0.00664 1.22332 D30 -1.75689 0.00267 0.00000 -0.05335 -0.05350 -1.81039 D31 2.94275 0.00081 0.00000 0.02186 0.02221 2.96497 D32 -0.03081 0.00206 0.00000 -0.03816 -0.03793 -0.06874 D33 -0.51985 0.00121 0.00000 -0.01004 -0.01011 -0.52995 D34 2.78977 0.00245 0.00000 -0.07006 -0.07025 2.71952 D35 -1.03821 0.00011 0.00000 0.02519 0.02521 -1.01300 D36 1.20773 -0.00014 0.00000 0.03100 0.03120 1.23892 D37 -2.98204 0.00115 0.00000 0.03165 0.03159 -2.95045 D38 -3.13773 -0.00051 0.00000 0.00754 0.00758 -3.13015 D39 -0.89179 -0.00076 0.00000 0.01335 0.01356 -0.87823 D40 1.20163 0.00052 0.00000 0.01400 0.01395 1.21558 D41 1.07596 0.00129 0.00000 0.02789 0.02809 1.10405 D42 -2.96129 0.00104 0.00000 0.03370 0.03407 -2.92722 D43 -0.86787 0.00233 0.00000 0.03435 0.03446 -0.83341 D44 2.65394 0.00039 0.00000 0.01312 0.01312 2.66706 D45 -1.61383 -0.00021 0.00000 0.00613 0.00615 -1.60767 D46 0.47409 -0.00151 0.00000 0.00172 0.00180 0.47589 D47 0.96935 0.00047 0.00000 -0.02894 -0.02909 0.94027 D48 2.98477 -0.00013 0.00000 -0.03593 -0.03606 2.94872 D49 -1.21049 -0.00143 0.00000 -0.04034 -0.04041 -1.25090 D50 -0.80053 0.00120 0.00000 -0.01282 -0.01274 -0.81327 D51 1.21489 0.00059 0.00000 -0.01980 -0.01971 1.19518 D52 -2.98037 -0.00070 0.00000 -0.02421 -0.02406 -3.00443 D53 0.02439 -0.00045 0.00000 -0.01279 -0.01327 0.01112 D54 -1.69466 0.00114 0.00000 0.00274 0.00264 -1.69202 D55 1.77868 0.00032 0.00000 0.02594 0.02627 1.80495 D56 1.69428 -0.00178 0.00000 -0.08773 -0.08694 1.60734 D57 -0.02477 -0.00019 0.00000 -0.07221 -0.07103 -0.09580 D58 -2.83462 -0.00101 0.00000 -0.04900 -0.04740 -2.88202 D59 -1.73158 -0.00148 0.00000 -0.02024 -0.01986 -1.75144 D60 2.83256 0.00011 0.00000 -0.00472 -0.00395 2.82861 D61 0.02272 -0.00071 0.00000 0.01849 0.01968 0.04240 D62 -1.88388 0.00005 0.00000 -0.07147 -0.07051 -1.95439 D63 1.22283 0.00188 0.00000 -0.09517 -0.09530 1.12753 D64 2.90706 -0.00097 0.00000 -0.05403 -0.05190 2.85516 D65 -0.26942 0.00086 0.00000 -0.07773 -0.07669 -0.34611 D66 0.01894 -0.00061 0.00000 -0.10344 -0.10296 -0.08401 D67 3.12565 0.00122 0.00000 -0.12713 -0.12775 2.99791 D68 1.86967 -0.00009 0.00000 0.10652 0.10723 1.97691 D69 -1.19221 -0.00311 0.00000 0.14800 0.14851 -1.04370 D70 -0.05501 0.00126 0.00000 0.06835 0.06963 0.01462 D71 -3.11690 -0.00177 0.00000 0.10984 0.11091 -3.00599 D72 -2.89584 0.00075 0.00000 0.08687 0.08822 -2.80762 D73 0.32545 -0.00228 0.00000 0.12836 0.12950 0.45495 D74 0.01297 0.00028 0.00000 -0.01068 -0.01082 0.00215 D75 2.19846 0.00158 0.00000 0.00503 0.00495 2.20342 D76 -2.05084 0.00161 0.00000 0.00533 0.00515 -2.04569 D77 -2.17619 -0.00136 0.00000 -0.01967 -0.01970 -2.19589 D78 0.00930 -0.00005 0.00000 -0.00396 -0.00393 0.00537 D79 2.04318 -0.00003 0.00000 -0.00367 -0.00373 2.03945 D80 2.07374 -0.00106 0.00000 -0.01276 -0.01279 2.06095 D81 -2.02395 0.00024 0.00000 0.00295 0.00298 -2.02097 D82 0.00992 0.00027 0.00000 0.00325 0.00318 0.01310 D83 0.06759 -0.00184 0.00000 -0.13601 -0.13643 -0.06884 D84 3.13317 0.00256 0.00000 -0.16743 -0.16437 2.96880 D85 -0.05519 0.00162 0.00000 0.14880 0.14923 0.09404 D86 3.11848 -0.00028 0.00000 0.16910 0.16951 -2.99519 Item Value Threshold Converged? Maximum Force 0.065313 0.000450 NO RMS Force 0.006849 0.000300 NO Maximum Displacement 0.320443 0.001800 NO RMS Displacement 0.047734 0.001200 NO Predicted change in Energy=-9.825565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093113 0.003308 -0.152347 2 6 0 0.160184 -0.237314 0.273336 3 6 0 -0.766770 2.362295 0.144998 4 6 0 -1.575894 1.333752 -0.194658 5 1 0 -1.697754 -0.794106 -0.539049 6 1 0 -2.554185 1.528712 -0.591970 7 6 0 1.104905 0.916096 -1.791751 8 1 0 0.714297 0.057897 -2.276003 9 6 0 0.580486 2.152143 -1.751892 10 1 0 -0.274678 2.529223 -2.255514 11 1 0 -1.069344 3.376949 -0.037723 12 1 0 0.619627 -1.193348 0.109774 13 6 0 0.336173 2.166007 1.173683 14 1 0 1.153895 2.852387 1.012095 15 1 0 -0.091082 2.431488 2.133834 16 6 0 0.854608 0.695659 1.242922 17 1 0 1.927343 0.650890 1.121573 18 1 0 0.645089 0.301221 2.233667 19 6 0 1.648399 3.083842 -1.276690 20 6 0 2.486921 0.977829 -1.298941 21 8 0 2.773311 2.328212 -1.076632 22 8 0 1.628874 4.252214 -0.966186 23 8 0 3.282308 0.113354 -1.039121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345310 0.000000 3 C 2.399944 2.762912 0.000000 4 C 1.415962 2.387726 1.352016 0.000000 5 H 1.072846 2.102836 3.361178 2.158990 0.000000 6 H 2.157511 3.351925 2.105430 1.073741 2.476239 7 C 2.890002 2.547045 3.057067 3.148305 3.514107 8 H 2.789199 2.625514 3.655826 3.347354 3.092072 9 C 3.158634 3.160333 2.336120 2.782933 3.916855 10 H 3.387240 3.773316 2.456110 2.714671 4.001989 11 H 3.375671 3.830326 1.074459 2.110895 4.247815 12 H 2.105747 1.073239 3.816534 3.361432 2.439389 13 C 2.911783 2.572460 1.520923 2.494195 3.979017 14 H 3.810802 3.328585 2.163562 3.348768 4.882095 15 H 3.482347 3.262988 2.101621 2.971795 4.486664 16 C 2.493941 1.514186 2.571377 2.895020 3.450995 17 H 3.341465 2.152037 3.337792 3.804134 4.241109 18 H 2.967012 2.089988 3.256364 3.449007 3.791649 19 C 4.274309 3.955684 2.893937 3.824875 5.174875 20 C 3.883428 3.059793 3.819452 4.225232 4.607460 21 O 4.605292 3.902918 3.745092 4.547792 5.479807 22 O 5.111238 4.883578 3.247405 4.402637 6.059228 23 O 4.465736 3.404875 4.780682 5.079825 5.086706 6 7 8 9 10 6 H 0.000000 7 C 3.899194 0.000000 8 H 3.960081 1.059990 0.000000 9 C 3.400037 1.343286 2.162976 0.000000 10 H 2.994086 2.172672 2.661944 1.061664 0.000000 11 H 2.434733 3.722871 4.382622 2.675904 2.503743 12 H 4.239709 2.881153 2.695646 3.828791 4.500211 13 C 3.446425 3.308629 4.060473 2.935791 3.502064 14 H 4.251470 3.407811 4.337512 2.908394 3.580855 15 H 3.783106 4.374588 5.072399 3.953214 4.394273 16 C 3.959883 3.052947 3.579003 3.341467 4.108077 17 H 4.877591 3.038782 3.656042 3.510639 4.447668 18 H 4.441431 4.097987 4.516760 4.394857 5.095362 19 C 4.533099 2.293425 3.320770 1.494763 2.227986 20 C 5.120159 1.468551 2.223313 2.284441 3.308819 21 O 5.408910 2.299793 3.291255 2.301185 3.274203 22 O 5.005546 3.476462 4.488248 2.475227 2.873078 23 O 6.022279 2.439659 2.850901 3.458981 4.468578 11 12 13 14 15 11 H 0.000000 12 H 4.874628 0.000000 13 C 2.215709 3.535182 0.000000 14 H 2.513975 4.179425 1.079767 0.000000 15 H 2.562529 4.212050 1.083937 1.727838 0.000000 16 C 3.539910 2.215308 1.560607 2.189596 2.168215 17 H 4.213728 2.476908 2.197753 2.335979 2.875629 18 H 4.190298 2.597173 2.167123 2.873947 2.256092 19 C 3.001179 4.612483 2.927231 2.353007 3.883689 20 C 4.471405 3.191437 3.485879 3.260646 4.532458 21 O 4.116452 4.295031 3.321124 2.694448 4.303779 22 O 2.984713 5.641845 3.256129 2.469558 3.985401 23 O 5.530889 3.180770 4.217772 4.029880 5.178915 16 17 18 19 20 16 C 0.000000 17 H 1.080505 0.000000 18 H 1.086764 1.732974 0.000000 19 C 3.561175 3.427642 4.590449 0.000000 20 C 3.033997 2.505774 4.040974 2.266915 0.000000 21 O 3.424468 2.891570 4.426749 1.369827 1.398204 22 O 4.257785 4.173411 5.178537 1.209086 3.401260 23 O 3.382385 2.606430 4.207299 3.398514 1.203107 21 22 23 21 O 0.000000 22 O 2.241365 0.000000 23 O 2.272902 4.457503 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 2.364362 0.634606 -0.660278 2 6 0 1.571085 1.346470 0.160587 3 6 0 1.341213 -1.405722 0.081317 4 6 0 2.263096 -0.777555 -0.682547 5 1 0 3.010724 1.132218 -1.357126 6 1 0 2.853674 -1.338912 -1.381843 7 6 0 -0.472244 0.689053 -1.210562 8 1 0 -0.022190 1.328554 -1.926152 9 6 0 -0.470959 -0.654024 -1.186925 10 1 0 -0.093273 -1.332397 -1.911006 11 1 0 1.148736 -2.454718 -0.049143 12 1 0 1.471827 2.408361 0.040683 13 6 0 0.898976 -0.802070 1.405415 14 1 0 -0.104657 -1.106102 1.662673 15 1 0 1.543901 -1.227721 2.165554 16 6 0 1.032567 0.752304 1.445004 17 1 0 0.100024 1.220025 1.726235 18 1 0 1.749803 1.018368 2.216909 19 6 0 -1.520234 -1.092533 -0.216848 20 6 0 -1.457996 1.173449 -0.235731 21 8 0 -2.106444 0.044247 0.273575 22 8 0 -1.809637 -2.177002 0.232662 23 8 0 -1.703638 2.278811 0.170841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1992588 0.8696811 0.6713790 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.7694107882 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.005991 0.006770 0.005800 Ang= -1.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603048645 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0019 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 0.005100870 -0.010679676 0.009977947 2 6 -0.004929437 -0.003586873 0.002503602 3 6 -0.012727876 -0.003211279 0.015047140 4 6 -0.005349990 0.015578307 0.009310632 5 1 0.002069068 0.001541821 -0.006977341 6 1 0.002947235 -0.000294673 -0.007171513 7 6 -0.003770597 0.005236014 -0.009338566 8 1 0.000351420 -0.001266395 0.001237958 9 6 0.010319971 0.006603345 -0.018807249 10 1 0.000465600 -0.001956375 -0.000127655 11 1 -0.000421329 -0.000091483 0.001404334 12 1 -0.001089485 -0.001774931 0.003592151 13 6 0.005019918 -0.000501982 -0.004172009 14 1 -0.002317247 0.000490987 0.001998087 15 1 -0.001382311 -0.000439905 -0.000180452 16 6 0.002147980 0.000335911 -0.001079521 17 1 -0.000279390 -0.000638374 0.000346456 18 1 0.000368287 0.000123556 -0.000861666 19 6 -0.005094786 0.035174907 0.017918673 20 6 0.021379394 -0.018572612 0.010059700 21 8 0.007136486 -0.011581788 0.002982110 22 8 -0.005981455 -0.026355769 -0.018178901 23 8 -0.013962327 0.015867267 -0.009483916 ------------------------------------------------------------------- Cartesian Forces: Max 0.035174907 RMS 0.009445287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030040210 RMS 0.004091112 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20973 -0.00364 0.00200 0.00532 0.00795 Eigenvalues --- 0.01493 0.01661 0.01793 0.02020 0.02319 Eigenvalues --- 0.02547 0.02693 0.02941 0.03055 0.03522 Eigenvalues --- 0.03611 0.03952 0.04335 0.04468 0.04561 Eigenvalues --- 0.05114 0.05247 0.05482 0.05771 0.06535 Eigenvalues --- 0.06584 0.07657 0.08526 0.08779 0.09390 Eigenvalues --- 0.09770 0.10675 0.11172 0.12094 0.12663 Eigenvalues --- 0.13539 0.15861 0.16729 0.17556 0.20283 Eigenvalues --- 0.20900 0.23365 0.25283 0.27055 0.27576 Eigenvalues --- 0.29002 0.29348 0.29682 0.29938 0.30039 Eigenvalues --- 0.30104 0.30173 0.30210 0.30467 0.30811 Eigenvalues --- 0.31553 0.32908 0.33783 0.36735 0.41782 Eigenvalues --- 0.62807 0.70330 0.82474 Eigenvectors required to have negative eigenvalues: R4 R8 R23 R2 R7 1 -0.57682 -0.56627 0.23796 -0.20684 0.11955 R1 R13 R25 D58 D3 1 0.11795 0.11694 -0.11200 0.11095 0.09685 RFO step: Lambda0=2.683909535D-03 Lambda=-1.30704626D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.05638344 RMS(Int)= 0.00544918 Iteration 2 RMS(Cart)= 0.00660090 RMS(Int)= 0.00106960 Iteration 3 RMS(Cart)= 0.00006650 RMS(Int)= 0.00106756 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00106756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54227 -0.00369 0.00000 0.00429 0.00477 2.54703 R2 2.67578 0.00986 0.00000 0.00323 0.00445 2.68023 R3 2.02739 0.00020 0.00000 -0.00029 -0.00029 2.02709 R4 4.81322 0.00889 0.00000 -0.19285 -0.19295 4.62026 R5 2.02813 0.00057 0.00000 0.00019 0.00019 2.02831 R6 2.86140 0.00074 0.00000 0.00732 0.00747 2.86887 R7 2.55494 -0.00648 0.00000 -0.00791 -0.00718 2.54776 R8 4.41463 0.01757 0.00000 0.17031 0.17015 4.58478 R9 2.03043 -0.00021 0.00000 -0.00183 -0.00183 2.02860 R10 2.87413 0.00088 0.00000 -0.00336 -0.00413 2.87000 R11 2.02908 -0.00009 0.00000 -0.00185 -0.00185 2.02722 R12 2.00309 0.00033 0.00000 0.00115 0.00115 2.00425 R13 2.53844 0.00182 0.00000 0.00530 0.00528 2.54372 R14 2.77516 0.00600 0.00000 0.02131 0.02086 2.79602 R15 2.00625 -0.00101 0.00000 -0.00225 -0.00225 2.00400 R16 2.82469 -0.00288 0.00000 -0.01759 -0.01690 2.80779 R17 2.04046 -0.00174 0.00000 -0.00094 -0.00094 2.03952 R18 2.04834 0.00028 0.00000 -0.00001 -0.00001 2.04833 R19 2.94912 0.00291 0.00000 0.00352 0.00274 2.95186 R20 2.04186 -0.00029 0.00000 -0.00184 -0.00184 2.04002 R21 2.05369 -0.00090 0.00000 -0.00366 -0.00366 2.05003 R22 2.58860 0.01370 0.00000 0.02107 0.02106 2.60966 R23 2.28484 -0.03004 0.00000 0.00872 0.00872 2.29356 R24 2.64222 -0.00022 0.00000 0.00149 0.00089 2.64311 R25 2.27354 -0.02268 0.00000 0.00175 0.00175 2.27529 A1 2.08880 0.00082 0.00000 0.00081 0.00022 2.08902 A2 2.10151 0.00012 0.00000 -0.00049 -0.00189 2.09963 A3 2.08915 -0.00113 0.00000 -0.00730 -0.00857 2.08058 A4 1.57879 -0.00100 0.00000 0.01985 0.01919 1.59798 A5 2.10588 0.00017 0.00000 -0.00761 -0.00791 2.09798 A6 2.11724 -0.00051 0.00000 -0.00630 -0.00727 2.10997 A7 1.69214 0.00014 0.00000 0.00866 0.00871 1.70085 A8 1.64090 0.00107 0.00000 0.04389 0.04484 1.68574 A9 2.03770 0.00029 0.00000 -0.00249 -0.00427 2.03343 A10 1.64357 -0.00118 0.00000 -0.06037 -0.06041 1.58316 A11 2.10267 -0.00093 0.00000 -0.00272 -0.00279 2.09989 A12 2.10102 0.00043 0.00000 0.01023 0.00984 2.11086 A13 1.68028 0.00038 0.00000 0.01255 0.01237 1.69265 A14 1.69044 0.00004 0.00000 0.00975 0.01006 1.70051 A15 2.02763 0.00077 0.00000 0.00612 0.00560 2.03324 A16 2.09815 -0.00051 0.00000 -0.00412 -0.00398 2.09417 A17 2.08554 -0.00042 0.00000 -0.00230 -0.00331 2.08222 A18 2.09450 0.00068 0.00000 0.00034 -0.00062 2.09387 A19 1.43749 -0.00064 0.00000 0.04457 0.04423 1.48171 A20 1.82124 0.00143 0.00000 0.03748 0.03703 1.85827 A21 1.66696 -0.00029 0.00000 -0.00070 0.00006 1.66701 A22 2.23279 0.00013 0.00000 0.01639 0.01359 2.24638 A23 2.13427 -0.00165 0.00000 -0.02962 -0.02935 2.10493 A24 1.89521 0.00137 0.00000 -0.00618 -0.00820 1.88702 A25 1.90924 -0.00235 0.00000 -0.03720 -0.03786 1.87137 A26 1.45926 0.00200 0.00000 0.02730 0.02718 1.48644 A27 1.66876 0.00025 0.00000 -0.04119 -0.03953 1.62923 A28 2.24876 -0.00112 0.00000 -0.00206 -0.00169 2.24707 A29 1.87975 0.00173 0.00000 0.01170 0.00911 1.88887 A30 2.10006 -0.00069 0.00000 0.00650 0.00737 2.10743 A31 1.94543 -0.00011 0.00000 -0.00652 -0.00656 1.93887 A32 1.85632 -0.00126 0.00000 0.00259 0.00264 1.85897 A33 1.97415 0.00086 0.00000 0.00148 0.00147 1.97562 A34 1.84978 -0.00013 0.00000 0.00733 0.00734 1.85712 A35 1.93261 0.00065 0.00000 -0.00137 -0.00143 1.93118 A36 1.89906 -0.00016 0.00000 -0.00285 -0.00279 1.89627 A37 1.98205 -0.00014 0.00000 -0.00627 -0.00530 1.97675 A38 1.93678 -0.00014 0.00000 0.00013 -0.00022 1.93656 A39 1.84597 -0.00014 0.00000 0.01166 0.01132 1.85729 A40 1.94321 0.00102 0.00000 -0.00823 -0.00874 1.93447 A41 1.89479 -0.00047 0.00000 0.00253 0.00245 1.89724 A42 1.85329 -0.00021 0.00000 0.00196 0.00210 1.85539 A43 1.86429 -0.00149 0.00000 0.00584 0.00160 1.86589 A44 2.30828 -0.00903 0.00000 0.00592 0.00718 2.31546 A45 2.10459 0.01081 0.00000 -0.00526 -0.00403 2.10056 A46 1.86159 -0.00147 0.00000 0.00794 0.00202 1.86360 A47 2.29751 -0.00021 0.00000 -0.01251 -0.01036 2.28716 A48 2.12258 0.00177 0.00000 0.00768 0.00984 2.13242 A49 1.91913 -0.00003 0.00000 0.00033 -0.00686 1.91227 D1 -1.18463 -0.00167 0.00000 -0.02503 -0.02547 -1.21010 D2 -2.90140 -0.00125 0.00000 -0.04633 -0.04621 -2.94761 D3 0.47313 -0.00105 0.00000 0.03816 0.03811 0.51124 D4 1.86409 -0.00406 0.00000 -0.11224 -0.11272 1.75137 D5 0.14732 -0.00364 0.00000 -0.13353 -0.13346 0.01386 D6 -2.76133 -0.00345 0.00000 -0.04905 -0.04914 -2.81048 D7 0.04135 -0.00014 0.00000 -0.03907 -0.03928 0.00208 D8 3.07562 -0.00274 0.00000 -0.10401 -0.10397 2.97165 D9 -3.00803 0.00217 0.00000 0.04715 0.04667 -2.96137 D10 0.02623 -0.00043 0.00000 -0.01779 -0.01802 0.00821 D11 -1.21850 -0.00026 0.00000 -0.05666 -0.05703 -1.27554 D12 1.00313 -0.00023 0.00000 -0.02897 -0.02851 0.97463 D13 2.93708 0.00140 0.00000 -0.02818 -0.02947 2.90762 D14 0.89293 -0.00022 0.00000 -0.06072 -0.06118 0.83175 D15 3.11457 -0.00019 0.00000 -0.03303 -0.03265 3.08192 D16 -1.23467 0.00144 0.00000 -0.03223 -0.03361 -1.26828 D17 2.94526 0.00029 0.00000 -0.05436 -0.05546 2.88980 D18 -1.11628 0.00032 0.00000 -0.02667 -0.02694 -1.14322 D19 0.81766 0.00195 0.00000 -0.02588 -0.02789 0.78977 D20 -0.46562 0.00120 0.00000 -0.02426 -0.02425 -0.48987 D21 -2.67028 0.00005 0.00000 -0.00826 -0.00816 -2.67844 D22 1.61043 0.00045 0.00000 -0.01706 -0.01683 1.59360 D23 1.15730 0.00063 0.00000 0.02531 0.02477 1.18207 D24 -1.04737 -0.00052 0.00000 0.04131 0.04086 -1.00650 D25 -3.04984 -0.00012 0.00000 0.03251 0.03219 -3.01766 D26 2.90022 0.00139 0.00000 0.05770 0.05753 2.95776 D27 0.69556 0.00025 0.00000 0.07370 0.07363 0.76919 D28 -1.30692 0.00064 0.00000 0.06490 0.06495 -1.24197 D29 1.22332 0.00074 0.00000 0.00113 0.00104 1.22436 D30 -1.81039 0.00343 0.00000 0.06657 0.06633 -1.74406 D31 2.96497 0.00031 0.00000 -0.02142 -0.02121 2.94375 D32 -0.06874 0.00299 0.00000 0.04402 0.04408 -0.02467 D33 -0.52995 0.00133 0.00000 0.02462 0.02461 -0.50534 D34 2.71952 0.00402 0.00000 0.09006 0.08990 2.80942 D35 -1.01300 -0.00088 0.00000 -0.04674 -0.04625 -1.05925 D36 1.23892 -0.00169 0.00000 -0.04430 -0.04402 1.19491 D37 -2.95045 -0.00231 0.00000 -0.03343 -0.03301 -2.98346 D38 -3.13015 0.00021 0.00000 -0.03543 -0.03517 3.11787 D39 -0.87823 -0.00060 0.00000 -0.03299 -0.03293 -0.91116 D40 1.21558 -0.00121 0.00000 -0.02212 -0.02193 1.19365 D41 1.10405 -0.00066 0.00000 -0.04593 -0.04541 1.05864 D42 -2.92722 -0.00147 0.00000 -0.04349 -0.04318 -2.97040 D43 -0.83341 -0.00208 0.00000 -0.03262 -0.03217 -0.86558 D44 2.66706 0.00054 0.00000 -0.01707 -0.01713 2.64993 D45 -1.60767 -0.00040 0.00000 -0.01019 -0.01025 -1.61793 D46 0.47589 -0.00092 0.00000 -0.01114 -0.01111 0.46479 D47 0.94027 0.00182 0.00000 0.04592 0.04599 0.98625 D48 2.94872 0.00088 0.00000 0.05281 0.05287 3.00158 D49 -1.25090 0.00035 0.00000 0.05185 0.05201 -1.19889 D50 -0.81327 0.00120 0.00000 0.02529 0.02533 -0.78794 D51 1.19518 0.00026 0.00000 0.03217 0.03221 1.22739 D52 -3.00443 -0.00027 0.00000 0.03122 0.03136 -2.97308 D53 0.01112 -0.00015 0.00000 0.03559 0.03467 0.04579 D54 -1.69202 -0.00034 0.00000 0.03125 0.03094 -1.66108 D55 1.80495 -0.00007 0.00000 -0.02126 -0.02115 1.78380 D56 1.60734 0.00017 0.00000 0.12740 0.12758 1.73492 D57 -0.09580 -0.00002 0.00000 0.12306 0.12385 0.02805 D58 -2.88202 0.00025 0.00000 0.07055 0.07176 -2.81026 D59 -1.75144 -0.00083 0.00000 0.02368 0.02288 -1.72855 D60 2.82861 -0.00103 0.00000 0.01934 0.01915 2.84776 D61 0.04240 -0.00075 0.00000 -0.03317 -0.03294 0.00946 D62 -1.95439 -0.00070 0.00000 0.10374 0.10455 -1.84984 D63 1.12753 0.00098 0.00000 0.16616 0.16629 1.29382 D64 2.85516 0.00031 0.00000 0.05248 0.05416 2.90932 D65 -0.34611 0.00198 0.00000 0.11490 0.11590 -0.23021 D66 -0.08401 0.00101 0.00000 0.14249 0.14263 0.05862 D67 2.99791 0.00268 0.00000 0.20490 0.20437 -3.08091 D68 1.97691 -0.00191 0.00000 -0.14335 -0.14344 1.83346 D69 -1.04370 -0.00573 0.00000 -0.20800 -0.20846 -1.25216 D70 0.01462 0.00011 0.00000 -0.09021 -0.08985 -0.07523 D71 -3.00599 -0.00372 0.00000 -0.15485 -0.15487 3.12233 D72 -2.80762 0.00052 0.00000 -0.13519 -0.13475 -2.94237 D73 0.45495 -0.00330 0.00000 -0.19983 -0.19976 0.25519 D74 0.00215 0.00029 0.00000 0.01322 0.01313 0.01528 D75 2.20342 0.00083 0.00000 0.00158 0.00155 2.20497 D76 -2.04569 0.00086 0.00000 0.00079 0.00059 -2.04510 D77 -2.19589 -0.00075 0.00000 0.02188 0.02189 -2.17400 D78 0.00537 -0.00022 0.00000 0.01024 0.01032 0.01569 D79 2.03945 -0.00018 0.00000 0.00946 0.00936 2.04880 D80 2.06095 -0.00087 0.00000 0.01547 0.01547 2.07642 D81 -2.02097 -0.00033 0.00000 0.00382 0.00389 -2.01708 D82 0.01310 -0.00029 0.00000 0.00304 0.00294 0.01604 D83 -0.06884 0.00047 0.00000 0.18238 0.18194 0.11310 D84 2.96880 0.00223 0.00000 0.23874 0.23820 -3.07618 D85 0.09404 -0.00108 0.00000 -0.20269 -0.20173 -0.10769 D86 -2.99519 -0.00249 0.00000 -0.25661 -0.25593 3.03207 Item Value Threshold Converged? Maximum Force 0.030040 0.000450 NO RMS Force 0.004091 0.000300 NO Maximum Displacement 0.395973 0.001800 NO RMS Displacement 0.058189 0.001200 NO Predicted change in Energy=-9.691733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084999 0.034977 -0.161369 2 6 0 0.179742 -0.206318 0.237200 3 6 0 -0.778946 2.381518 0.213934 4 6 0 -1.576667 1.365308 -0.171613 5 1 0 -1.664026 -0.740664 -0.623724 6 1 0 -2.522089 1.572088 -0.634467 7 6 0 1.086157 0.877082 -1.758390 8 1 0 0.750467 0.008824 -2.266637 9 6 0 0.570729 2.120280 -1.785161 10 1 0 -0.286090 2.472599 -2.301237 11 1 0 -1.074694 3.398651 0.039707 12 1 0 0.619481 -1.173157 0.082579 13 6 0 0.329202 2.162525 1.229124 14 1 0 1.138759 2.859834 1.076818 15 1 0 -0.093391 2.391524 2.200661 16 6 0 0.863114 0.694698 1.250078 17 1 0 1.935045 0.674154 1.123851 18 1 0 0.663086 0.265658 2.226175 19 6 0 1.613566 3.065995 -1.310000 20 6 0 2.474361 0.965293 -1.254110 21 8 0 2.698861 2.305289 -0.921994 22 8 0 1.630553 4.272125 -1.175726 23 8 0 3.321380 0.120425 -1.118294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347832 0.000000 3 C 2.395991 2.759804 0.000000 4 C 1.418317 2.392094 1.348216 0.000000 5 H 1.072690 2.103853 3.351575 2.155726 0.000000 6 H 2.156793 3.349988 2.100835 1.072760 2.466821 7 C 2.823744 2.444938 3.103546 3.137970 3.386454 8 H 2.793165 2.577055 3.757927 3.412437 3.015074 9 C 3.118753 3.107391 2.426159 2.790131 3.811570 10 H 3.340552 3.719846 2.564622 2.725248 3.877862 11 H 3.369694 3.822096 1.073490 2.105022 4.233365 12 H 2.103413 1.073338 3.822115 3.366227 2.429057 13 C 2.908589 2.572483 1.518737 2.495988 3.979260 14 H 3.802370 3.320536 2.156606 3.341515 4.869397 15 H 3.480773 3.267807 2.101707 2.980086 4.500516 16 C 2.494504 1.518139 2.572026 2.902318 3.458010 17 H 3.343800 2.154638 3.332985 3.806316 4.243706 18 H 2.968059 2.100572 3.256598 3.460507 3.814454 19 C 4.217662 3.893290 2.918046 3.790230 5.069934 20 C 3.837787 2.976903 3.839902 4.212201 4.520389 21 O 4.477774 3.741371 3.659410 4.441483 5.329313 22 O 5.133864 4.915044 3.363218 4.443432 6.023870 23 O 4.509898 3.437152 4.868270 5.141674 5.083340 6 7 8 9 10 6 H 0.000000 7 C 3.842613 0.000000 8 H 3.977109 1.060601 0.000000 9 C 3.345165 1.346078 2.173103 0.000000 10 H 2.930654 2.173343 2.673170 1.060471 0.000000 11 H 2.426066 3.776340 4.487913 2.769800 2.638084 12 H 4.233200 2.794714 2.633068 3.786497 4.449064 13 C 3.457086 3.339249 4.127498 3.024241 3.596968 14 H 4.241296 3.460127 4.411091 3.010071 3.686651 15 H 3.822041 4.399881 5.132846 4.049865 4.506749 16 C 3.972520 3.022232 3.584744 3.366073 4.134420 17 H 4.874834 3.011495 3.652574 3.523491 4.460837 18 H 4.476088 4.053342 4.500995 4.420291 5.125327 19 C 4.448791 2.295769 3.317588 1.485821 2.223367 20 C 5.071160 1.479591 2.216270 2.289066 3.314895 21 O 5.280016 2.310876 3.298190 2.303960 3.292451 22 O 4.982730 3.487432 4.487803 2.474888 2.859823 23 O 6.040492 2.445092 2.817932 3.465576 4.466085 11 12 13 14 15 11 H 0.000000 12 H 4.875807 0.000000 13 C 2.216675 3.539152 0.000000 14 H 2.503058 4.186069 1.079268 0.000000 15 H 2.578174 4.207304 1.083932 1.732203 0.000000 16 C 3.539980 2.216143 1.562055 2.189477 2.167424 17 H 4.201998 2.495498 2.192045 2.326689 2.867653 18 H 4.197162 2.582072 2.168799 2.876983 2.256593 19 C 3.026403 4.571420 2.985465 2.442303 3.961483 20 C 4.493438 3.130541 3.493067 3.287300 4.534635 21 O 4.044753 4.175233 3.203588 2.595513 4.189878 22 O 3.091698 5.679497 3.453582 2.703772 4.231859 23 O 5.604749 3.227338 4.316674 4.133608 5.275795 16 17 18 19 20 16 C 0.000000 17 H 1.079533 0.000000 18 H 1.084828 1.732012 0.000000 19 C 3.569345 3.427518 4.609753 0.000000 20 C 2.990032 2.455671 3.985296 2.270911 0.000000 21 O 3.268313 2.725711 4.267955 1.380973 1.398674 22 O 4.389928 4.280907 5.344221 1.213700 3.413691 23 O 3.461510 2.693651 4.274704 3.410244 1.204031 21 22 23 21 O 0.000000 22 O 2.252577 0.000000 23 O 2.280284 4.483169 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 2.313059 0.645996 -0.712968 2 6 0 1.500724 1.361994 0.089596 3 6 0 1.400341 -1.395375 0.147569 4 6 0 2.261194 -0.771015 -0.681163 5 1 0 2.874830 1.132007 -1.486835 6 1 0 2.790394 -1.332627 -1.426383 7 6 0 -0.469450 0.688292 -1.191912 8 1 0 -0.099189 1.353153 -1.930654 9 6 0 -0.478095 -0.657739 -1.199137 10 1 0 -0.095944 -1.320012 -1.933953 11 1 0 1.223832 -2.449867 0.051269 12 1 0 1.401487 2.421664 -0.049350 13 6 0 0.969426 -0.752832 1.454479 14 1 0 -0.015654 -1.085128 1.744332 15 1 0 1.650995 -1.115296 2.215394 16 6 0 1.037885 0.807442 1.424886 17 1 0 0.091841 1.238892 1.715130 18 1 0 1.762231 1.137915 2.161746 19 6 0 -1.483000 -1.121294 -0.207701 20 6 0 -1.455414 1.149378 -0.189682 21 8 0 -1.969182 0.004311 0.427694 22 8 0 -1.858761 -2.225492 0.127883 23 8 0 -1.817662 2.257458 0.111360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1841745 0.8707648 0.6726230 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.9381347142 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.005207 -0.005871 -0.009160 Ang= 1.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607727115 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0020 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 0.006963858 -0.008923334 0.004138134 2 6 -0.010782444 -0.006516930 0.011393405 3 6 -0.011698173 -0.002613540 0.011732994 4 6 -0.002336305 0.011909665 0.005133743 5 1 0.000867017 0.000728061 -0.003333337 6 1 0.001130061 -0.000382158 -0.003760867 7 6 0.004551410 0.010017537 -0.011208228 8 1 -0.001894357 -0.000311859 0.001275804 9 6 0.009761007 0.001147480 -0.012118095 10 1 -0.000356730 -0.000978831 -0.000389106 11 1 -0.000123104 0.000686407 0.001061763 12 1 0.000517145 -0.000694056 0.000885730 13 6 0.003842617 -0.000589470 -0.005198776 14 1 -0.000387988 0.000755026 0.001327418 15 1 -0.001090948 0.000391142 -0.000227581 16 6 0.002316492 0.002284399 -0.004596896 17 1 0.000380811 -0.000644980 0.001105426 18 1 -0.000518029 -0.000658362 -0.000569825 19 6 0.000134559 0.044538675 0.014026305 20 6 0.021723124 -0.017937613 0.004982084 21 8 0.003523436 -0.011597937 -0.003474781 22 8 -0.007717975 -0.038634379 -0.009892953 23 8 -0.018805483 0.018025057 -0.002292359 ------------------------------------------------------------------- Cartesian Forces: Max 0.044538675 RMS 0.010064211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039595907 RMS 0.004357104 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18435 0.00166 0.00461 0.00830 0.01164 Eigenvalues --- 0.01530 0.01680 0.01798 0.02095 0.02324 Eigenvalues --- 0.02554 0.02701 0.02942 0.03056 0.03488 Eigenvalues --- 0.03607 0.04007 0.04395 0.04521 0.04571 Eigenvalues --- 0.05174 0.05322 0.05482 0.05781 0.06661 Eigenvalues --- 0.06927 0.07854 0.08696 0.09038 0.09430 Eigenvalues --- 0.09767 0.10726 0.11185 0.12208 0.12713 Eigenvalues --- 0.13713 0.16155 0.16882 0.18063 0.20552 Eigenvalues --- 0.20932 0.23955 0.26088 0.27390 0.27997 Eigenvalues --- 0.29003 0.29354 0.29687 0.29951 0.30050 Eigenvalues --- 0.30108 0.30212 0.30241 0.30558 0.30843 Eigenvalues --- 0.31574 0.33170 0.33872 0.36747 0.41751 Eigenvalues --- 0.62643 0.71444 0.92027 Eigenvectors required to have negative eigenvalues: R8 R4 R23 R2 R25 1 -0.59967 -0.54357 0.19799 -0.19037 -0.13585 R7 D58 D60 R1 R13 1 0.11708 0.11410 -0.11356 0.11325 0.11002 RFO step: Lambda0=2.685657470D-03 Lambda=-5.31969774D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01901042 RMS(Int)= 0.00048305 Iteration 2 RMS(Cart)= 0.00043652 RMS(Int)= 0.00028378 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00028378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54703 -0.00462 0.00000 0.00471 0.00462 2.55165 R2 2.68023 0.00841 0.00000 0.00108 0.00108 2.68131 R3 2.02709 0.00044 0.00000 0.00033 0.00033 2.02742 R4 4.62026 0.01128 0.00000 -0.02031 -0.02037 4.59989 R5 2.02831 0.00071 0.00000 0.00056 0.00056 2.02888 R6 2.86887 -0.00059 0.00000 -0.00033 -0.00029 2.86858 R7 2.54776 -0.00443 0.00000 0.00077 0.00086 2.54862 R8 4.58478 0.01209 0.00000 -0.07376 -0.07373 4.51105 R9 2.02860 0.00051 0.00000 0.00048 0.00048 2.02909 R10 2.87000 -0.00040 0.00000 0.00250 0.00249 2.87249 R11 2.02722 0.00055 0.00000 0.00041 0.00041 2.02763 R12 2.00425 0.00024 0.00000 0.00131 0.00131 2.00556 R13 2.54372 -0.00163 0.00000 0.00616 0.00632 2.55003 R14 2.79602 0.00157 0.00000 0.00496 0.00490 2.80092 R15 2.00400 0.00015 0.00000 0.00101 0.00101 2.00501 R16 2.80779 -0.00293 0.00000 0.00008 0.00027 2.80806 R17 2.03952 0.00001 0.00000 -0.00102 -0.00102 2.03850 R18 2.04833 0.00030 0.00000 0.00074 0.00074 2.04907 R19 2.95186 0.00158 0.00000 0.00086 0.00089 2.95275 R20 2.04002 0.00026 0.00000 -0.00078 -0.00078 2.03924 R21 2.05003 -0.00016 0.00000 -0.00104 -0.00104 2.04899 R22 2.60966 0.00825 0.00000 0.03443 0.03431 2.64397 R23 2.29356 -0.03960 0.00000 -0.02160 -0.02160 2.27196 R24 2.64311 -0.00334 0.00000 -0.00949 -0.00970 2.63341 R25 2.27529 -0.02614 0.00000 -0.04008 -0.04008 2.23521 A1 2.08902 0.00039 0.00000 0.00219 0.00216 2.09118 A2 2.09963 -0.00007 0.00000 -0.00412 -0.00430 2.09533 A3 2.08058 -0.00046 0.00000 -0.00297 -0.00317 2.07741 A4 1.59798 0.00043 0.00000 -0.00607 -0.00611 1.59187 A5 2.09798 -0.00010 0.00000 0.00662 0.00663 2.10461 A6 2.10997 0.00015 0.00000 -0.00131 -0.00134 2.10863 A7 1.70085 0.00027 0.00000 0.01285 0.01288 1.71373 A8 1.68574 -0.00179 0.00000 -0.00200 -0.00197 1.68377 A9 2.03343 0.00028 0.00000 -0.00662 -0.00662 2.02681 A10 1.58316 0.00065 0.00000 0.02373 0.02381 1.60697 A11 2.09989 -0.00022 0.00000 0.00210 0.00148 2.10137 A12 2.11086 0.00028 0.00000 -0.00320 -0.00332 2.10754 A13 1.69265 0.00033 0.00000 0.01622 0.01619 1.70884 A14 1.70051 -0.00193 0.00000 -0.00163 -0.00169 1.69882 A15 2.03324 0.00022 0.00000 -0.01030 -0.01041 2.02283 A16 2.09417 -0.00044 0.00000 -0.00503 -0.00505 2.08912 A17 2.08222 -0.00047 0.00000 -0.00621 -0.00664 2.07558 A18 2.09387 0.00073 0.00000 0.00420 0.00369 2.09757 A19 1.48171 -0.00013 0.00000 0.01329 0.01344 1.49516 A20 1.85827 0.00012 0.00000 0.00631 0.00619 1.86446 A21 1.66701 -0.00101 0.00000 -0.00667 -0.00698 1.66003 A22 2.24638 -0.00083 0.00000 -0.00385 -0.00407 2.24231 A23 2.10493 -0.00057 0.00000 -0.01223 -0.01233 2.09259 A24 1.88702 0.00165 0.00000 0.01066 0.01092 1.89794 A25 1.87137 -0.00043 0.00000 -0.00117 -0.00137 1.87000 A26 1.48644 0.00061 0.00000 0.04600 0.04638 1.53282 A27 1.62923 -0.00108 0.00000 0.03553 0.03573 1.66497 A28 2.24707 -0.00076 0.00000 -0.01725 -0.01821 2.22886 A29 1.88887 0.00118 0.00000 -0.00296 -0.00345 1.88542 A30 2.10743 -0.00021 0.00000 -0.00453 -0.00696 2.10046 A31 1.93887 0.00028 0.00000 0.00394 0.00389 1.94276 A32 1.85897 -0.00127 0.00000 -0.00622 -0.00622 1.85275 A33 1.97562 0.00058 0.00000 0.00095 0.00090 1.97652 A34 1.85712 -0.00018 0.00000 -0.00478 -0.00476 1.85236 A35 1.93118 0.00057 0.00000 0.00923 0.00918 1.94035 A36 1.89627 -0.00011 0.00000 -0.00443 -0.00440 1.89187 A37 1.97675 0.00041 0.00000 -0.00251 -0.00248 1.97426 A38 1.93656 0.00029 0.00000 -0.00036 -0.00037 1.93619 A39 1.85729 -0.00108 0.00000 -0.00051 -0.00055 1.85674 A40 1.93447 0.00058 0.00000 0.00998 0.00995 1.94442 A41 1.89724 -0.00020 0.00000 -0.00425 -0.00424 1.89300 A42 1.85539 -0.00013 0.00000 -0.00304 -0.00303 1.85236 A43 1.86589 -0.00222 0.00000 -0.00781 -0.00753 1.85835 A44 2.31546 -0.00873 0.00000 -0.03673 -0.03709 2.27837 A45 2.10056 0.01105 0.00000 0.04600 0.04568 2.14624 A46 1.86360 -0.00141 0.00000 -0.00569 -0.00579 1.85782 A47 2.28716 0.00042 0.00000 0.00700 0.00681 2.29397 A48 2.13242 0.00099 0.00000 -0.00125 -0.00145 2.13097 A49 1.91227 0.00097 0.00000 0.00537 0.00533 1.91760 D1 -1.21010 0.00003 0.00000 0.00526 0.00526 -1.20484 D2 -2.94761 -0.00053 0.00000 -0.00691 -0.00694 -2.95455 D3 0.51124 -0.00178 0.00000 -0.00093 -0.00092 0.51032 D4 1.75137 -0.00091 0.00000 -0.02631 -0.02627 1.72510 D5 0.01386 -0.00148 0.00000 -0.03849 -0.03846 -0.02460 D6 -2.81048 -0.00273 0.00000 -0.03251 -0.03244 -2.84292 D7 0.00208 0.00016 0.00000 0.01458 0.01456 0.01664 D8 2.97165 -0.00100 0.00000 -0.03147 -0.03128 2.94037 D9 -2.96137 0.00105 0.00000 0.04594 0.04588 -2.91548 D10 0.00821 -0.00010 0.00000 -0.00011 0.00005 0.00826 D11 -1.27554 0.00055 0.00000 0.01932 0.01929 -1.25624 D12 0.97463 -0.00035 0.00000 0.02016 0.02012 0.99475 D13 2.90762 0.00109 0.00000 0.03052 0.03060 2.93822 D14 0.83175 0.00055 0.00000 0.02643 0.02639 0.85814 D15 3.08192 -0.00035 0.00000 0.02726 0.02721 3.10913 D16 -1.26828 0.00109 0.00000 0.03762 0.03769 -1.23058 D17 2.88980 0.00051 0.00000 0.02177 0.02175 2.91155 D18 -1.14322 -0.00038 0.00000 0.02261 0.02257 -1.12065 D19 0.78977 0.00105 0.00000 0.03297 0.03305 0.82282 D20 -0.48987 0.00152 0.00000 -0.00360 -0.00363 -0.49349 D21 -2.67844 0.00019 0.00000 -0.01471 -0.01471 -2.69315 D22 1.59360 0.00080 0.00000 -0.01063 -0.01063 1.58296 D23 1.18207 0.00096 0.00000 -0.01222 -0.01226 1.16980 D24 -1.00650 -0.00037 0.00000 -0.02332 -0.02335 -1.02985 D25 -3.01766 0.00024 0.00000 -0.01925 -0.01927 -3.03693 D26 2.95776 0.00037 0.00000 -0.00011 -0.00013 2.95762 D27 0.76919 -0.00095 0.00000 -0.01122 -0.01122 0.75797 D28 -1.24197 -0.00034 0.00000 -0.00714 -0.00714 -1.24911 D29 1.22436 -0.00026 0.00000 -0.00942 -0.00947 1.21489 D30 -1.74406 0.00102 0.00000 0.03797 0.03799 -1.70607 D31 2.94375 0.00049 0.00000 0.02372 0.02382 2.96757 D32 -0.02467 0.00177 0.00000 0.07112 0.07127 0.04661 D33 -0.50534 0.00157 0.00000 -0.02162 -0.02160 -0.52694 D34 2.80942 0.00286 0.00000 0.02577 0.02586 2.83528 D35 -1.05925 -0.00005 0.00000 0.02458 0.02454 -1.03470 D36 1.19491 -0.00071 0.00000 0.02141 0.02115 1.21605 D37 -2.98346 -0.00085 0.00000 0.01543 0.01567 -2.96780 D38 3.11787 0.00005 0.00000 0.01750 0.01735 3.13522 D39 -0.91116 -0.00061 0.00000 0.01432 0.01395 -0.89721 D40 1.19365 -0.00075 0.00000 0.00834 0.00847 1.20213 D41 1.05864 0.00015 0.00000 0.02499 0.02496 1.08360 D42 -2.97040 -0.00051 0.00000 0.02182 0.02157 -2.94883 D43 -0.86558 -0.00064 0.00000 0.01584 0.01609 -0.84950 D44 2.64993 0.00006 0.00000 0.03223 0.03221 2.68214 D45 -1.61793 -0.00073 0.00000 0.02504 0.02501 -1.59292 D46 0.46479 -0.00136 0.00000 0.01603 0.01605 0.48083 D47 0.98625 0.00043 0.00000 0.00581 0.00577 0.99203 D48 3.00158 -0.00036 0.00000 -0.00138 -0.00143 3.00016 D49 -1.19889 -0.00100 0.00000 -0.01039 -0.01039 -1.20928 D50 -0.78794 0.00103 0.00000 -0.00941 -0.00931 -0.79725 D51 1.22739 0.00024 0.00000 -0.01660 -0.01651 1.21088 D52 -2.97308 -0.00039 0.00000 -0.02561 -0.02547 -2.99855 D53 0.04579 -0.00003 0.00000 -0.02459 -0.02476 0.02103 D54 -1.66108 -0.00017 0.00000 -0.07841 -0.07804 -1.73912 D55 1.78380 -0.00096 0.00000 0.01352 0.01334 1.79713 D56 1.73492 -0.00043 0.00000 -0.00297 -0.00314 1.73177 D57 0.02805 -0.00057 0.00000 -0.05679 -0.05643 -0.02838 D58 -2.81026 -0.00136 0.00000 0.03514 0.03495 -2.77531 D59 -1.72855 0.00043 0.00000 -0.02358 -0.02352 -1.75208 D60 2.84776 0.00029 0.00000 -0.07740 -0.07681 2.77096 D61 0.00946 -0.00050 0.00000 0.01452 0.01457 0.02403 D62 -1.84984 -0.00033 0.00000 -0.01685 -0.01675 -1.86659 D63 1.29382 -0.00039 0.00000 -0.05049 -0.05042 1.24340 D64 2.90932 0.00046 0.00000 -0.02756 -0.02744 2.88188 D65 -0.23021 0.00040 0.00000 -0.06120 -0.06111 -0.29132 D66 0.05862 -0.00022 0.00000 -0.01029 -0.01041 0.04821 D67 -3.08091 -0.00028 0.00000 -0.04393 -0.04408 -3.12499 D68 1.83346 0.00075 0.00000 -0.00122 -0.00113 1.83234 D69 -1.25216 -0.00168 0.00000 -0.03495 -0.03461 -1.28677 D70 -0.07523 0.00140 0.00000 -0.01258 -0.01237 -0.08760 D71 3.12233 -0.00103 0.00000 -0.04631 -0.04586 3.07647 D72 -2.94237 0.00082 0.00000 0.07326 0.07342 -2.86895 D73 0.25519 -0.00161 0.00000 0.03954 0.03994 0.29513 D74 0.01528 0.00006 0.00000 -0.00236 -0.00238 0.01290 D75 2.20497 0.00123 0.00000 0.00319 0.00318 2.20815 D76 -2.04510 0.00128 0.00000 0.00265 0.00262 -2.04248 D77 -2.17400 -0.00121 0.00000 -0.01567 -0.01568 -2.18968 D78 0.01569 -0.00004 0.00000 -0.01012 -0.01012 0.00557 D79 2.04880 0.00002 0.00000 -0.01066 -0.01068 2.03812 D80 2.07642 -0.00125 0.00000 -0.01250 -0.01249 2.06393 D81 -2.01708 -0.00008 0.00000 -0.00694 -0.00693 -2.02401 D82 0.01604 -0.00002 0.00000 -0.00748 -0.00749 0.00855 D83 0.11310 -0.00144 0.00000 0.00661 0.00644 0.11954 D84 -3.07618 -0.00006 0.00000 0.03244 0.03376 -3.04242 D85 -0.10769 0.00118 0.00000 0.00219 0.00236 -0.10533 D86 3.03207 0.00124 0.00000 0.03217 0.03217 3.06423 Item Value Threshold Converged? Maximum Force 0.039596 0.000450 NO RMS Force 0.004357 0.000300 NO Maximum Displacement 0.083758 0.001800 NO RMS Displacement 0.019029 0.001200 NO Predicted change in Energy=-1.493654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078551 0.027158 -0.154271 2 6 0 0.191033 -0.207564 0.241080 3 6 0 -0.779648 2.374281 0.206232 4 6 0 -1.580925 1.354109 -0.162718 5 1 0 -1.641118 -0.745568 -0.641565 6 1 0 -2.516143 1.551801 -0.650119 7 6 0 1.067600 0.892302 -1.745639 8 1 0 0.723640 0.037538 -2.272344 9 6 0 0.562299 2.143513 -1.754478 10 1 0 -0.263604 2.505853 -2.313343 11 1 0 -1.089644 3.391016 0.054293 12 1 0 0.639975 -1.171506 0.092886 13 6 0 0.328077 2.163160 1.225515 14 1 0 1.128676 2.872767 1.087098 15 1 0 -0.106741 2.384598 2.193839 16 6 0 0.870724 0.698127 1.252032 17 1 0 1.942922 0.673025 1.132622 18 1 0 0.666340 0.273903 2.228720 19 6 0 1.629734 3.073721 -1.303505 20 6 0 2.466812 0.947143 -1.259767 21 8 0 2.718296 2.277720 -0.930710 22 8 0 1.636790 4.272992 -1.218965 23 8 0 3.277057 0.098621 -1.109490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350274 0.000000 3 C 2.393386 2.758507 0.000000 4 C 1.418891 2.396187 1.348673 0.000000 5 H 1.072866 2.103637 3.345795 2.154428 0.000000 6 H 2.153386 3.349388 2.103622 1.072975 2.458382 7 C 2.808361 2.434158 3.068939 3.119870 3.352425 8 H 2.781049 2.580899 3.723383 3.390413 2.977377 9 C 3.119617 3.106067 2.387145 2.783931 3.800054 10 H 3.386689 3.754251 2.575242 2.772551 3.906933 11 H 3.370336 3.824238 1.073747 2.106523 4.230799 12 H 2.109790 1.073636 3.821097 3.372901 2.433974 13 C 2.906014 2.570647 1.520054 2.495204 3.977991 14 H 3.809244 3.329168 2.160119 3.348179 4.873641 15 H 3.466347 3.259025 2.098450 2.964538 4.493525 16 C 2.495508 1.517985 2.574280 2.905583 3.461114 17 H 3.347020 2.153927 3.341386 3.815663 4.243288 18 H 2.963811 2.099629 3.254678 3.454855 3.821286 19 C 4.235221 3.901593 2.928079 3.816647 5.071844 20 C 3.825976 2.960584 3.837366 4.213468 4.485814 21 O 4.481511 3.733200 3.679344 4.463874 5.313037 22 O 5.151094 4.929232 3.387546 4.470932 6.021961 23 O 4.459695 3.382504 4.833903 5.106136 5.011992 6 7 8 9 10 6 H 0.000000 7 C 3.805038 0.000000 8 H 3.926932 1.061296 0.000000 9 C 3.323633 1.349420 2.174706 0.000000 10 H 2.958118 2.167473 2.658743 1.061007 0.000000 11 H 2.431832 3.759924 4.466212 2.748970 2.659240 12 H 4.234329 2.796846 2.657649 3.795806 4.486576 13 C 3.461409 3.315076 4.112147 2.989248 3.604308 14 H 4.248244 3.456931 4.414570 2.987834 3.692705 15 H 3.819276 4.373272 5.113219 4.011851 4.511540 16 C 3.977160 3.010398 3.588765 3.350130 4.155295 17 H 4.881975 3.016399 3.672095 3.521903 4.483603 18 H 4.477604 4.042148 4.507630 4.401379 5.145555 19 C 4.464466 2.295662 3.313316 1.485962 2.219680 20 C 5.056394 1.482185 2.211637 2.302870 3.315836 21 O 5.291979 2.303972 3.285886 2.311910 3.294760 22 O 4.997532 3.468491 4.458983 2.444584 2.816371 23 O 5.990319 2.432348 2.806404 3.459408 4.447507 11 12 13 14 15 11 H 0.000000 12 H 4.879516 0.000000 13 C 2.211181 3.535552 0.000000 14 H 2.501242 4.193260 1.078730 0.000000 15 H 2.560592 4.197316 1.084322 1.728999 0.000000 16 C 3.539671 2.211875 1.562527 2.196088 2.164862 17 H 4.212686 2.486166 2.199285 2.346046 2.873462 18 H 4.186646 2.579087 2.165672 2.875960 2.248089 19 C 3.056029 4.577279 2.986532 2.450801 3.965053 20 C 4.510837 3.107359 3.497072 3.317592 4.540578 21 O 4.087795 4.155037 3.221114 2.636764 4.213676 22 O 3.135684 5.688335 3.484193 2.745313 4.272372 23 O 5.591273 3.164354 4.290810 4.139616 5.252405 16 17 18 19 20 16 C 0.000000 17 H 1.079119 0.000000 18 H 1.084278 1.729275 0.000000 19 C 3.570758 3.434551 4.609091 0.000000 20 C 2.986409 2.464372 3.983026 2.285814 0.000000 21 O 3.266956 2.726461 4.267060 1.399128 1.393542 22 O 4.412748 4.310851 5.368521 1.202268 3.428101 23 O 3.424417 2.671502 4.241487 3.406249 1.182823 21 22 23 21 O 0.000000 22 O 2.287762 0.000000 23 O 2.256689 4.486405 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 2.317870 0.612227 -0.718620 2 6 0 1.511656 1.343396 0.080537 3 6 0 1.377708 -1.411034 0.147869 4 6 0 2.255918 -0.804692 -0.676762 5 1 0 2.858545 1.086362 -1.514804 6 1 0 2.758224 -1.368797 -1.438831 7 6 0 -0.450613 0.660641 -1.187719 8 1 0 -0.079102 1.297238 -1.951310 9 6 0 -0.483083 -0.688125 -1.161071 10 1 0 -0.161066 -1.360012 -1.916458 11 1 0 1.206542 -2.468649 0.076562 12 1 0 1.421676 2.404269 -0.057835 13 6 0 0.960732 -0.757634 1.455448 14 1 0 -0.019161 -1.087212 1.763422 15 1 0 1.651317 -1.121364 2.208141 16 6 0 1.046370 0.802148 1.420252 17 1 0 0.112276 1.254660 1.715548 18 1 0 1.780556 1.122283 2.151103 19 6 0 -1.516030 -1.103885 -0.177076 20 6 0 -1.430640 1.180167 -0.204605 21 8 0 -1.979378 0.067968 0.430894 22 8 0 -1.917114 -2.197695 0.119845 23 8 0 -1.737149 2.284973 0.086130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1862822 0.8739106 0.6728007 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.7783566029 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.004517 -0.000276 0.009156 Ang= 1.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607956299 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0019 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 0.007299397 -0.007188968 0.002179608 2 6 -0.010025852 -0.004363610 0.010643221 3 6 -0.010214911 -0.000293295 0.014038219 4 6 -0.000536546 0.007422967 0.000549568 5 1 0.000066089 0.000383953 -0.001571304 6 1 0.000406396 -0.000016334 -0.001470163 7 6 0.004044201 0.006631039 -0.011916560 8 1 -0.002487803 -0.000142519 0.001317155 9 6 0.013430065 -0.004849507 -0.013924000 10 1 -0.002203954 -0.000055884 0.002155367 11 1 0.000275355 0.000401074 -0.000863332 12 1 -0.000056699 -0.000347603 -0.000394530 13 6 0.002196397 -0.001109471 -0.003337993 14 1 0.000421588 0.000361105 0.000233180 15 1 -0.000799598 0.000313178 -0.000163660 16 6 0.001019781 0.002168818 -0.003714754 17 1 0.000563838 0.000285884 0.000436286 18 1 -0.000512898 -0.000901467 -0.000058126 19 6 -0.001159347 0.018528589 0.006786199 20 6 -0.010865934 0.009026345 0.003890897 21 8 -0.002493009 0.008377249 -0.002980800 22 8 0.001921145 -0.023333600 -0.001749073 23 8 0.009712301 -0.011297945 -0.000085407 ------------------------------------------------------------------- Cartesian Forces: Max 0.023333600 RMS 0.006400729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023387155 RMS 0.002717688 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07615 0.00023 0.00261 0.00780 0.00901 Eigenvalues --- 0.01145 0.01632 0.01707 0.01808 0.02322 Eigenvalues --- 0.02615 0.02688 0.02941 0.03027 0.03137 Eigenvalues --- 0.03591 0.04061 0.04419 0.04497 0.04672 Eigenvalues --- 0.05119 0.05275 0.05434 0.05775 0.06654 Eigenvalues --- 0.07116 0.08016 0.08734 0.09142 0.09446 Eigenvalues --- 0.09772 0.10763 0.11206 0.12239 0.12737 Eigenvalues --- 0.13748 0.16434 0.16966 0.18253 0.20521 Eigenvalues --- 0.20961 0.24343 0.26109 0.27408 0.28044 Eigenvalues --- 0.29008 0.29387 0.29688 0.29957 0.30051 Eigenvalues --- 0.30109 0.30216 0.30288 0.30605 0.30853 Eigenvalues --- 0.31647 0.33233 0.34023 0.36766 0.41698 Eigenvalues --- 0.64630 0.71488 0.93901 Eigenvectors required to have negative eigenvalues: R8 R4 D34 D6 R2 1 0.60110 0.51809 0.15939 -0.15283 0.15077 D69 R23 R7 D33 D3 1 -0.14098 -0.12300 -0.12245 0.10952 -0.10732 RFO step: Lambda0=5.325826179D-03 Lambda=-3.30915507D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06573986 RMS(Int)= 0.00233246 Iteration 2 RMS(Cart)= 0.00265622 RMS(Int)= 0.00094438 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00094438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55165 -0.00502 0.00000 0.00303 0.00269 2.55434 R2 2.68131 0.00629 0.00000 -0.03098 -0.03165 2.64966 R3 2.02742 0.00040 0.00000 -0.00118 -0.00118 2.02624 R4 4.59989 0.00965 0.00000 -0.01225 -0.01245 4.58744 R5 2.02888 0.00034 0.00000 -0.00073 -0.00073 2.02815 R6 2.86858 -0.00053 0.00000 0.00064 0.00103 2.86960 R7 2.54862 -0.00230 0.00000 0.01312 0.01279 2.56141 R8 4.51105 0.01067 0.00000 -0.08724 -0.08725 4.42380 R9 2.02909 0.00042 0.00000 -0.00038 -0.00038 2.02870 R10 2.87249 -0.00118 0.00000 0.00047 0.00090 2.87339 R11 2.02763 0.00031 0.00000 -0.00083 -0.00083 2.02680 R12 2.00556 0.00027 0.00000 -0.00240 -0.00240 2.00316 R13 2.55003 -0.00422 0.00000 0.00815 0.00833 2.55836 R14 2.80092 0.00050 0.00000 -0.01035 -0.01060 2.79032 R15 2.00501 0.00056 0.00000 -0.00530 -0.00530 1.99971 R16 2.80806 -0.00068 0.00000 0.00254 0.00314 2.81120 R17 2.03850 0.00052 0.00000 -0.00170 -0.00170 2.03681 R18 2.04907 0.00024 0.00000 -0.00357 -0.00357 2.04550 R19 2.95275 -0.00011 0.00000 0.00445 0.00551 2.95826 R20 2.03924 0.00051 0.00000 0.00029 0.00029 2.03953 R21 2.04899 0.00040 0.00000 -0.00107 -0.00107 2.04792 R22 2.64397 -0.00583 0.00000 0.01606 0.01588 2.65985 R23 2.27196 -0.02339 0.00000 0.02018 0.02018 2.29214 R24 2.63341 0.00314 0.00000 -0.01555 -0.01629 2.61712 R25 2.23521 0.01475 0.00000 -0.01140 -0.01140 2.22381 A1 2.09118 -0.00017 0.00000 -0.00424 -0.00409 2.08709 A2 2.09533 0.00037 0.00000 -0.00600 -0.00696 2.08837 A3 2.07741 -0.00027 0.00000 0.02178 0.02083 2.09824 A4 1.59187 0.00047 0.00000 0.02480 0.02508 1.61695 A5 2.10461 -0.00042 0.00000 -0.01767 -0.01814 2.08647 A6 2.10863 0.00040 0.00000 0.00322 0.00340 2.11204 A7 1.71373 -0.00007 0.00000 -0.01957 -0.01859 1.69513 A8 1.68377 -0.00142 0.00000 -0.01252 -0.01383 1.66994 A9 2.02681 0.00033 0.00000 0.01623 0.01659 2.04340 A10 1.60697 -0.00007 0.00000 -0.02877 -0.02861 1.57836 A11 2.10137 -0.00012 0.00000 -0.00701 -0.00847 2.09290 A12 2.10754 0.00019 0.00000 -0.00508 -0.00468 2.10286 A13 1.70884 -0.00003 0.00000 -0.03440 -0.03421 1.67463 A14 1.69882 -0.00131 0.00000 0.04451 0.04341 1.74223 A15 2.02283 0.00041 0.00000 0.01844 0.01934 2.04217 A16 2.08912 -0.00026 0.00000 0.00398 0.00363 2.09275 A17 2.07558 0.00001 0.00000 0.01716 0.01571 2.09129 A18 2.09757 0.00018 0.00000 -0.00461 -0.00612 2.09145 A19 1.49516 -0.00029 0.00000 -0.02746 -0.02580 1.46935 A20 1.86446 0.00005 0.00000 -0.03108 -0.03319 1.83127 A21 1.66003 -0.00038 0.00000 0.05370 0.05459 1.71463 A22 2.24231 -0.00029 0.00000 0.02042 0.02018 2.26249 A23 2.09259 0.00127 0.00000 -0.01671 -0.01690 2.07569 A24 1.89794 -0.00071 0.00000 -0.00024 0.00025 1.89819 A25 1.87000 -0.00005 0.00000 0.02864 0.02621 1.89621 A26 1.53282 -0.00042 0.00000 -0.07453 -0.07263 1.46019 A27 1.66497 -0.00138 0.00000 -0.07712 -0.07566 1.58930 A28 2.22886 -0.00013 0.00000 0.02891 0.02791 2.25677 A29 1.88542 0.00101 0.00000 0.00077 0.00002 1.88544 A30 2.10046 -0.00020 0.00000 0.01912 0.01212 2.11259 A31 1.94276 0.00030 0.00000 -0.00921 -0.00934 1.93341 A32 1.85275 -0.00081 0.00000 0.01285 0.01289 1.86564 A33 1.97652 0.00016 0.00000 -0.00608 -0.00673 1.96980 A34 1.85236 0.00005 0.00000 0.01172 0.01181 1.86417 A35 1.94035 0.00011 0.00000 -0.02007 -0.02039 1.91996 A36 1.89187 0.00013 0.00000 0.01466 0.01506 1.90693 A37 1.97426 0.00079 0.00000 -0.00463 -0.00517 1.96910 A38 1.93619 0.00030 0.00000 -0.00437 -0.00443 1.93176 A39 1.85674 -0.00104 0.00000 0.00781 0.00799 1.86473 A40 1.94442 -0.00026 0.00000 -0.01401 -0.01413 1.93030 A41 1.89300 -0.00003 0.00000 0.01120 0.01152 1.90453 A42 1.85236 0.00015 0.00000 0.00638 0.00638 1.85874 A43 1.85835 0.00132 0.00000 -0.00876 -0.00877 1.84958 A44 2.27837 0.00152 0.00000 -0.01173 -0.01357 2.26480 A45 2.14624 -0.00282 0.00000 0.01863 0.01645 2.16269 A46 1.85782 -0.00057 0.00000 0.00510 0.00485 1.86266 A47 2.29397 -0.00124 0.00000 -0.00515 -0.00541 2.28856 A48 2.13097 0.00184 0.00000 0.00120 0.00094 2.13191 A49 1.91760 -0.00085 0.00000 0.00392 0.00430 1.92191 D1 -1.20484 0.00002 0.00000 0.02369 0.02518 -1.17966 D2 -2.95455 -0.00012 0.00000 0.03384 0.03439 -2.92016 D3 0.51032 -0.00131 0.00000 0.02442 0.02468 0.53501 D4 1.72510 -0.00037 0.00000 0.08895 0.08968 1.81478 D5 -0.02460 -0.00052 0.00000 0.09910 0.09889 0.07429 D6 -2.84292 -0.00171 0.00000 0.08968 0.08918 -2.75374 D7 0.01664 -0.00013 0.00000 -0.02048 -0.02047 -0.00384 D8 2.94037 -0.00044 0.00000 0.06380 0.06413 3.00451 D9 -2.91548 0.00018 0.00000 -0.08174 -0.08195 -2.99744 D10 0.00826 -0.00012 0.00000 0.00254 0.00265 0.01091 D11 -1.25624 0.00083 0.00000 -0.10318 -0.10319 -1.35944 D12 0.99475 0.00044 0.00000 -0.09521 -0.09358 0.90117 D13 2.93822 -0.00045 0.00000 -0.08281 -0.08199 2.85623 D14 0.85814 0.00047 0.00000 -0.11884 -0.11942 0.73873 D15 3.10913 0.00008 0.00000 -0.11087 -0.10980 2.99933 D16 -1.23058 -0.00080 0.00000 -0.09847 -0.09821 -1.32879 D17 2.91155 0.00049 0.00000 -0.10887 -0.10883 2.80272 D18 -1.12065 0.00010 0.00000 -0.10090 -0.09922 -1.21986 D19 0.82282 -0.00079 0.00000 -0.08850 -0.08763 0.73520 D20 -0.49349 0.00094 0.00000 0.00240 0.00233 -0.49117 D21 -2.69315 0.00043 0.00000 0.02833 0.02854 -2.66461 D22 1.58296 0.00069 0.00000 0.01860 0.01876 1.60172 D23 1.16980 0.00070 0.00000 0.02449 0.02396 1.19377 D24 -1.02985 0.00018 0.00000 0.05041 0.05018 -0.97967 D25 -3.03693 0.00044 0.00000 0.04069 0.04039 -2.99653 D26 2.95762 -0.00006 0.00000 -0.00070 -0.00106 2.95657 D27 0.75797 -0.00057 0.00000 0.02522 0.02516 0.78312 D28 -1.24911 -0.00032 0.00000 0.01549 0.01537 -1.23374 D29 1.21489 -0.00013 0.00000 0.02579 0.02444 1.23933 D30 -1.70607 0.00021 0.00000 -0.06234 -0.06293 -1.76900 D31 2.96757 -0.00022 0.00000 -0.03277 -0.03319 2.93438 D32 0.04661 0.00011 0.00000 -0.12090 -0.12056 -0.07395 D33 -0.52694 0.00143 0.00000 -0.00812 -0.00836 -0.53530 D34 2.83528 0.00176 0.00000 -0.09624 -0.09573 2.73956 D35 -1.03470 0.00014 0.00000 -0.09814 -0.09871 -1.13341 D36 1.21605 -0.00016 0.00000 -0.08886 -0.09046 1.12559 D37 -2.96780 -0.00042 0.00000 -0.07701 -0.07581 -3.04360 D38 3.13522 0.00029 0.00000 -0.08137 -0.08239 3.05283 D39 -0.89721 -0.00002 0.00000 -0.07209 -0.07415 -0.97136 D40 1.20213 -0.00027 0.00000 -0.06024 -0.05949 1.14263 D41 1.08360 0.00017 0.00000 -0.10289 -0.10382 0.97978 D42 -2.94883 -0.00014 0.00000 -0.09361 -0.09558 -3.04441 D43 -0.84950 -0.00039 0.00000 -0.08176 -0.08092 -0.93042 D44 2.68214 -0.00073 0.00000 -0.00920 -0.00930 2.67284 D45 -1.59292 -0.00098 0.00000 0.00734 0.00726 -1.58566 D46 0.48083 -0.00125 0.00000 0.03023 0.03037 0.51121 D47 0.99203 0.00011 0.00000 -0.00157 -0.00105 0.99098 D48 3.00016 -0.00013 0.00000 0.01497 0.01551 3.01567 D49 -1.20928 -0.00040 0.00000 0.03786 0.03862 -1.17065 D50 -0.79725 0.00074 0.00000 0.00972 0.00963 -0.78762 D51 1.21088 0.00050 0.00000 0.02626 0.02618 1.23707 D52 -2.99855 0.00022 0.00000 0.04915 0.04930 -2.94925 D53 0.02103 0.00008 0.00000 0.10405 0.10384 0.12487 D54 -1.73912 0.00075 0.00000 0.16675 0.16720 -1.57192 D55 1.79713 -0.00110 0.00000 0.02940 0.02925 1.82639 D56 1.73177 -0.00039 0.00000 0.04941 0.04865 1.78042 D57 -0.02838 0.00028 0.00000 0.11210 0.11202 0.08364 D58 -2.77531 -0.00158 0.00000 -0.02524 -0.02593 -2.80124 D59 -1.75208 0.00075 0.00000 0.05659 0.05638 -1.69570 D60 2.77096 0.00143 0.00000 0.11929 0.11975 2.89070 D61 0.02403 -0.00043 0.00000 -0.01806 -0.01820 0.00582 D62 -1.86659 -0.00034 0.00000 0.02638 0.02785 -1.83874 D63 1.24340 0.00089 0.00000 0.06925 0.07034 1.31374 D64 2.88188 0.00013 0.00000 0.02853 0.02865 2.91053 D65 -0.29132 0.00136 0.00000 0.07141 0.07114 -0.22018 D66 0.04821 -0.00058 0.00000 0.01390 0.01382 0.06203 D67 -3.12499 0.00064 0.00000 0.05678 0.05631 -3.06868 D68 1.83234 0.00063 0.00000 0.01867 0.01753 1.84986 D69 -1.28677 -0.00033 0.00000 0.11354 0.11211 -1.17466 D70 -0.08760 0.00099 0.00000 0.01709 0.01732 -0.07028 D71 3.07647 0.00003 0.00000 0.11196 0.11190 -3.09481 D72 -2.86895 -0.00069 0.00000 -0.11132 -0.11156 -2.98051 D73 0.29513 -0.00166 0.00000 -0.01645 -0.01698 0.27815 D74 0.01290 -0.00003 0.00000 -0.02888 -0.02872 -0.01582 D75 2.20815 0.00078 0.00000 -0.04974 -0.04973 2.15842 D76 -2.04248 0.00080 0.00000 -0.04318 -0.04317 -2.08565 D77 -2.18968 -0.00066 0.00000 0.00472 0.00483 -2.18485 D78 0.00557 0.00016 0.00000 -0.01614 -0.01618 -0.01061 D79 2.03812 0.00018 0.00000 -0.00957 -0.00961 2.02851 D80 2.06393 -0.00085 0.00000 -0.00693 -0.00675 2.05718 D81 -2.02401 -0.00004 0.00000 -0.02779 -0.02776 -2.05176 D82 0.00855 -0.00002 0.00000 -0.02122 -0.02119 -0.01264 D83 0.11954 -0.00152 0.00000 -0.00798 -0.00828 0.11126 D84 -3.04242 -0.00058 0.00000 -0.09436 -0.09632 -3.13874 D85 -0.10533 0.00130 0.00000 -0.00325 -0.00301 -0.10833 D86 3.06423 0.00028 0.00000 -0.04104 -0.04066 3.02358 Item Value Threshold Converged? Maximum Force 0.023387 0.000450 NO RMS Force 0.002718 0.000300 NO Maximum Displacement 0.346958 0.001800 NO RMS Displacement 0.065694 0.001200 NO Predicted change in Energy= 5.837496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110687 0.067629 -0.172143 2 6 0 0.151469 -0.208758 0.224922 3 6 0 -0.713863 2.396004 0.173564 4 6 0 -1.551681 1.398313 -0.200457 5 1 0 -1.718134 -0.711226 -0.589392 6 1 0 -2.504427 1.635403 -0.632192 7 6 0 1.119749 0.859483 -1.728124 8 1 0 0.837829 -0.034340 -2.223354 9 6 0 0.550977 2.087255 -1.771946 10 1 0 -0.336372 2.397965 -2.257605 11 1 0 -0.975949 3.417932 -0.025114 12 1 0 0.557024 -1.187946 0.055850 13 6 0 0.359154 2.149733 1.222371 14 1 0 1.192158 2.819066 1.081594 15 1 0 -0.078072 2.391759 2.182533 16 6 0 0.860967 0.667038 1.242527 17 1 0 1.930150 0.626093 1.101112 18 1 0 0.662915 0.238466 2.217994 19 6 0 1.558499 3.078232 -1.307315 20 6 0 2.503585 0.994710 -1.231149 21 8 0 2.684282 2.330622 -0.913825 22 8 0 1.453188 4.276365 -1.150379 23 8 0 3.360836 0.198913 -1.102068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351699 0.000000 3 C 2.387114 2.745218 0.000000 4 C 1.402140 2.379988 1.355440 0.000000 5 H 1.072242 2.100238 3.353437 2.151542 0.000000 6 H 2.147573 3.345049 2.105677 1.072535 2.475228 7 C 2.832483 2.427570 3.056051 3.124203 3.437648 8 H 2.831003 2.548640 3.749605 3.443017 3.108208 9 C 3.065843 3.069000 2.340973 2.713926 3.791939 10 H 3.221674 3.632620 2.460302 2.590007 3.789363 11 H 3.356233 3.806109 1.073544 2.107385 4.233107 12 H 2.099931 1.073252 3.804432 3.346799 2.412456 13 C 2.905213 2.569147 1.520530 2.498072 3.972744 14 H 3.800705 3.314308 2.153234 3.345273 4.870827 15 H 3.465887 3.263069 2.107180 2.972726 4.472347 16 C 2.499601 1.518527 2.571400 2.904796 3.450696 17 H 3.343614 2.151369 3.314172 3.796518 4.237476 18 H 2.981209 2.105688 3.275696 3.478302 3.801674 19 C 4.180539 3.889959 2.796795 3.704117 5.060804 20 C 3.878651 3.016774 3.780054 4.203618 4.598367 21 O 4.480293 3.763022 3.568484 4.395620 5.360911 22 O 5.024328 4.868496 3.159857 4.267878 5.937008 23 O 4.569083 3.496732 4.801835 5.136564 5.185280 6 7 8 9 10 6 H 0.000000 7 C 3.864942 0.000000 8 H 4.060851 1.060025 0.000000 9 C 3.292219 1.353826 2.187972 0.000000 10 H 2.814948 2.183475 2.701116 1.058203 0.000000 11 H 2.425325 3.719926 4.476631 2.674626 2.536416 12 H 4.221040 2.773300 2.569908 3.750709 4.359929 13 C 3.450222 3.308877 4.107593 3.001106 3.557472 14 H 4.242978 3.426328 4.380657 3.014856 3.696483 15 H 3.792354 4.367595 5.112404 4.015761 4.447649 16 C 3.972176 2.988106 3.536213 3.346665 4.084196 17 H 4.867085 2.952253 3.561097 3.505935 4.422401 18 H 4.484088 4.020722 4.453155 4.398883 5.068826 19 C 4.364048 2.300528 3.323643 1.487621 2.226286 20 C 5.084232 1.476574 2.195030 2.301910 3.329878 21 O 5.242647 2.296757 3.273729 2.312269 3.306755 22 O 4.786013 3.481387 4.484654 2.447965 2.820792 23 O 6.056864 2.418837 2.770786 3.451069 4.454261 11 12 13 14 15 11 H 0.000000 12 H 4.854963 0.000000 13 C 2.224196 3.541189 0.000000 14 H 2.506817 4.184697 1.077831 0.000000 15 H 2.594787 4.211937 1.082430 1.734400 0.000000 16 C 3.542399 2.222959 1.565442 2.183303 2.177170 17 H 4.184275 2.503754 2.191851 2.313902 2.884442 18 H 4.222133 2.592437 2.176344 2.868971 2.277496 19 C 2.860569 4.589275 2.949550 2.430691 3.915182 20 C 4.408364 3.195223 3.457227 3.224422 4.502213 21 O 3.920375 4.224431 3.162637 2.539037 4.149912 22 O 2.811376 5.667168 3.368890 2.678351 4.123688 23 O 5.507233 3.335494 4.268350 4.041874 5.236723 16 17 18 19 20 16 C 0.000000 17 H 1.079271 0.000000 18 H 1.083712 1.733079 0.000000 19 C 3.578003 3.457114 4.614558 0.000000 20 C 2.987413 2.429845 3.982029 2.289117 0.000000 21 O 3.277476 2.744833 4.274498 1.407531 1.384921 22 O 4.370810 4.315229 5.317433 1.212948 3.446610 23 O 3.459135 2.661456 4.278219 3.403091 1.176790 21 22 23 21 O 0.000000 22 O 2.314620 0.000000 23 O 2.244403 4.501897 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 2.311518 0.634509 -0.721105 2 6 0 1.494448 1.389195 0.046968 3 6 0 1.338006 -1.348118 0.184314 4 6 0 2.229834 -0.763565 -0.652441 5 1 0 2.916925 1.103536 -1.471570 6 1 0 2.783107 -1.364937 -1.347115 7 6 0 -0.483455 0.693779 -1.176712 8 1 0 -0.147959 1.390346 -1.901894 9 6 0 -0.428590 -0.658885 -1.188369 10 1 0 0.022500 -1.305376 -1.894316 11 1 0 1.137879 -2.399751 0.103603 12 1 0 1.408063 2.441195 -0.147204 13 6 0 0.938036 -0.666840 1.483504 14 1 0 -0.050538 -0.971377 1.786322 15 1 0 1.621144 -1.018125 2.246144 16 6 0 1.015525 0.894473 1.400410 17 1 0 0.063437 1.335839 1.652505 18 1 0 1.725838 1.254274 2.135550 19 6 0 -1.425226 -1.168535 -0.208577 20 6 0 -1.500512 1.119300 -0.194472 21 8 0 -1.970514 -0.031334 0.416386 22 8 0 -1.671918 -2.308127 0.125661 23 8 0 -1.909805 2.187274 0.082560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1858089 0.8904609 0.6819793 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.8661097940 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.71D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.004786 0.003394 -0.022579 Ang= 2.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602033944 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0018 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 0.007107117 -0.015842361 0.007184395 2 6 -0.007124994 -0.005425284 0.007552900 3 6 -0.013542000 -0.003911636 0.010607115 4 6 -0.006674390 0.017329624 0.011484847 5 1 0.000417014 0.001724013 -0.005733866 6 1 0.001703381 -0.000310410 -0.006096572 7 6 -0.001278257 0.006481532 -0.009923308 8 1 -0.004417539 0.000187962 -0.000703079 9 6 0.014973137 -0.004383276 -0.007073170 10 1 0.002085509 -0.000195260 -0.006025830 11 1 0.000483642 0.000815477 0.002513831 12 1 0.000793360 -0.001052514 0.003155773 13 6 0.005556289 -0.002465883 -0.008220958 14 1 -0.000009400 0.001743355 0.002422622 15 1 -0.001730348 -0.000099320 0.000221946 16 6 0.002109777 0.003552774 -0.006504830 17 1 0.000480439 -0.001028325 0.002092101 18 1 -0.001204439 -0.000570756 0.000005178 19 6 -0.007734120 0.027316389 0.016667653 20 6 -0.018547062 0.013705644 -0.005802225 21 8 -0.004738771 0.022982694 -0.003387389 22 8 0.011394361 -0.039914676 -0.008888561 23 8 0.019897296 -0.020639764 0.004451428 ------------------------------------------------------------------- Cartesian Forces: Max 0.039914676 RMS 0.010005962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041566484 RMS 0.004927063 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04840 -0.01456 0.00306 0.00833 0.01106 Eigenvalues --- 0.01497 0.01704 0.01802 0.01971 0.02311 Eigenvalues --- 0.02618 0.02727 0.02951 0.03008 0.03367 Eigenvalues --- 0.03618 0.04037 0.04389 0.04538 0.04660 Eigenvalues --- 0.05072 0.05264 0.05420 0.05722 0.06683 Eigenvalues --- 0.06781 0.07816 0.08582 0.09009 0.09369 Eigenvalues --- 0.09761 0.10686 0.11186 0.12167 0.12709 Eigenvalues --- 0.13804 0.16585 0.16999 0.18455 0.20556 Eigenvalues --- 0.20913 0.24646 0.26021 0.27409 0.28009 Eigenvalues --- 0.29005 0.29377 0.29684 0.29957 0.30049 Eigenvalues --- 0.30111 0.30215 0.30303 0.30619 0.30846 Eigenvalues --- 0.31628 0.33191 0.34174 0.36740 0.41664 Eigenvalues --- 0.67113 0.71352 0.94494 Eigenvectors required to have negative eigenvalues: R4 R8 D73 D39 D38 1 -0.48639 -0.46851 0.16570 0.14337 0.13910 D18 D69 D19 D12 D54 1 0.13788 0.12393 0.12301 0.11997 -0.11595 RFO step: Lambda0=9.654041005D-03 Lambda=-1.71838642D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10343472 RMS(Int)= 0.00440959 Iteration 2 RMS(Cart)= 0.00553733 RMS(Int)= 0.00174170 Iteration 3 RMS(Cart)= 0.00001284 RMS(Int)= 0.00174168 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00174168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55434 -0.00298 0.00000 -0.00229 -0.00286 2.55148 R2 2.64966 0.01355 0.00000 0.02309 0.02149 2.67115 R3 2.02624 0.00074 0.00000 -0.00016 -0.00016 2.02609 R4 4.58744 0.01019 0.00000 0.03300 0.03305 4.62049 R5 2.02815 0.00076 0.00000 -0.00071 -0.00071 2.02744 R6 2.86960 -0.00142 0.00000 -0.00107 -0.00050 2.86910 R7 2.56141 -0.00485 0.00000 -0.01503 -0.01606 2.54535 R8 4.42380 0.01543 0.00000 0.14929 0.14908 4.57288 R9 2.02870 0.00019 0.00000 -0.00112 -0.00112 2.02759 R10 2.87339 -0.00074 0.00000 -0.00326 -0.00236 2.87102 R11 2.02680 0.00087 0.00000 -0.00015 -0.00015 2.02665 R12 2.00316 0.00134 0.00000 -0.00308 -0.00308 2.00008 R13 2.55836 -0.00563 0.00000 -0.01693 -0.01659 2.54177 R14 2.79032 0.00333 0.00000 0.01309 0.01335 2.80367 R15 1.99971 0.00096 0.00000 0.00267 0.00267 2.00238 R16 2.81120 -0.00084 0.00000 -0.00895 -0.00886 2.80234 R17 2.03681 0.00076 0.00000 0.00135 0.00135 2.03816 R18 2.04550 0.00087 0.00000 0.00107 0.00107 2.04656 R19 2.95826 0.00005 0.00000 -0.00160 0.00022 2.95848 R20 2.03953 0.00024 0.00000 -0.00118 -0.00118 2.03835 R21 2.04792 0.00045 0.00000 -0.00111 -0.00111 2.04681 R22 2.65985 -0.01349 0.00000 0.02407 0.02357 2.68342 R23 2.29214 -0.04157 0.00000 -0.00256 -0.00256 2.28958 R24 2.61712 0.01025 0.00000 -0.00974 -0.01014 2.60699 R25 2.22381 0.02894 0.00000 0.01408 0.01408 2.23789 A1 2.08709 -0.00055 0.00000 0.00327 0.00311 2.09020 A2 2.08837 0.00182 0.00000 0.00964 0.00977 2.09814 A3 2.09824 -0.00149 0.00000 -0.01080 -0.01104 2.08720 A4 1.61695 0.00067 0.00000 -0.05864 -0.05849 1.55846 A5 2.08647 0.00037 0.00000 0.01634 0.01407 2.10054 A6 2.11204 0.00011 0.00000 -0.00958 -0.00859 2.10344 A7 1.69513 0.00127 0.00000 -0.02397 -0.02098 1.67415 A8 1.66994 -0.00235 0.00000 0.05702 0.05325 1.72319 A9 2.04340 -0.00035 0.00000 0.00126 0.00241 2.04581 A10 1.57836 0.00201 0.00000 0.02518 0.02437 1.60273 A11 2.09290 0.00005 0.00000 -0.01235 -0.01336 2.07954 A12 2.10286 0.00032 0.00000 0.01120 0.01159 2.11445 A13 1.67463 0.00097 0.00000 0.00252 0.00566 1.68029 A14 1.74223 -0.00333 0.00000 -0.06094 -0.06352 1.67871 A15 2.04217 -0.00026 0.00000 0.01136 0.01163 2.05380 A16 2.09275 -0.00128 0.00000 0.00590 0.00507 2.09782 A17 2.09129 -0.00020 0.00000 -0.00215 -0.00196 2.08933 A18 2.09145 0.00117 0.00000 -0.00578 -0.00548 2.08597 A19 1.46935 -0.00102 0.00000 -0.01795 -0.01468 1.45468 A20 1.83127 0.00260 0.00000 0.03772 0.02996 1.86123 A21 1.71463 -0.00013 0.00000 -0.10632 -0.10224 1.61238 A22 2.26249 -0.00041 0.00000 0.00756 0.00837 2.27086 A23 2.07569 0.00252 0.00000 0.01886 0.01534 2.09103 A24 1.89819 -0.00245 0.00000 -0.00065 -0.00125 1.89694 A25 1.89621 -0.00167 0.00000 -0.01899 -0.02669 1.86953 A26 1.46019 0.00241 0.00000 -0.00099 0.00246 1.46265 A27 1.58930 0.00007 0.00000 0.08244 0.08506 1.67436 A28 2.25677 -0.00135 0.00000 -0.01679 -0.01615 2.24062 A29 1.88544 0.00154 0.00000 0.01179 0.01152 1.89696 A30 2.11259 -0.00049 0.00000 -0.00941 -0.01130 2.10128 A31 1.93341 0.00054 0.00000 0.00080 0.00156 1.93497 A32 1.86564 -0.00193 0.00000 0.00065 0.00085 1.86649 A33 1.96980 0.00157 0.00000 0.00028 -0.00127 1.96852 A34 1.86417 -0.00016 0.00000 -0.00267 -0.00290 1.86127 A35 1.91996 0.00019 0.00000 0.00331 0.00264 1.92260 A36 1.90693 -0.00038 0.00000 -0.00272 -0.00110 1.90583 A37 1.96910 0.00084 0.00000 0.01466 0.01247 1.98156 A38 1.93176 0.00055 0.00000 -0.00366 -0.00311 1.92865 A39 1.86473 -0.00134 0.00000 -0.00568 -0.00484 1.85989 A40 1.93030 0.00022 0.00000 -0.00676 -0.00676 1.92354 A41 1.90453 -0.00021 0.00000 -0.00270 -0.00136 1.90317 A42 1.85874 -0.00018 0.00000 0.00359 0.00322 1.86197 A43 1.84958 0.00489 0.00000 -0.00561 -0.00592 1.84367 A44 2.26480 0.00496 0.00000 0.00427 0.00452 2.26933 A45 2.16269 -0.00935 0.00000 0.00231 0.00226 2.16495 A46 1.86266 -0.00081 0.00000 0.00109 0.00074 1.86340 A47 2.28856 -0.00075 0.00000 -0.00830 -0.00860 2.27996 A48 2.13191 0.00156 0.00000 0.00767 0.00724 2.13915 A49 1.92191 -0.00298 0.00000 0.00149 0.00070 1.92261 D1 -1.17966 0.00056 0.00000 -0.06727 -0.06303 -1.24269 D2 -2.92016 -0.00136 0.00000 -0.00767 -0.00591 -2.92607 D3 0.53501 -0.00177 0.00000 -0.03759 -0.03713 0.49787 D4 1.81478 -0.00131 0.00000 -0.05188 -0.04898 1.76580 D5 0.07429 -0.00323 0.00000 0.00772 0.00813 0.08242 D6 -2.75374 -0.00364 0.00000 -0.02221 -0.02308 -2.77682 D7 -0.00384 0.00065 0.00000 0.03477 0.03529 0.03146 D8 3.00451 -0.00203 0.00000 0.01688 0.01581 3.02031 D9 -2.99744 0.00224 0.00000 0.01754 0.01956 -2.97788 D10 0.01091 -0.00043 0.00000 -0.00035 0.00008 0.01098 D11 -1.35944 0.00118 0.00000 0.17070 0.17135 -1.18808 D12 0.90117 0.00072 0.00000 0.17717 0.17881 1.07998 D13 2.85623 -0.00126 0.00000 0.14964 0.14905 3.00528 D14 0.73873 0.00184 0.00000 0.17422 0.17544 0.91416 D15 2.99933 0.00137 0.00000 0.18069 0.18290 -3.10096 D16 -1.32879 -0.00061 0.00000 0.15315 0.15313 -1.17566 D17 2.80272 0.00125 0.00000 0.18232 0.18418 2.98689 D18 -1.21986 0.00078 0.00000 0.18880 0.19164 -1.02823 D19 0.73520 -0.00119 0.00000 0.16126 0.16187 0.89707 D20 -0.49117 0.00082 0.00000 -0.02162 -0.02196 -0.51312 D21 -2.66461 -0.00052 0.00000 -0.02086 -0.01995 -2.68456 D22 1.60172 0.00017 0.00000 -0.02003 -0.01947 1.58225 D23 1.19377 0.00018 0.00000 -0.05722 -0.05997 1.13379 D24 -0.97967 -0.00115 0.00000 -0.05646 -0.05797 -1.03765 D25 -2.99653 -0.00047 0.00000 -0.05564 -0.05749 -3.05403 D26 2.95657 0.00029 0.00000 -0.05352 -0.05433 2.90224 D27 0.78312 -0.00104 0.00000 -0.05276 -0.05233 0.73080 D28 -1.23374 -0.00036 0.00000 -0.05193 -0.05185 -1.28558 D29 1.23933 -0.00158 0.00000 -0.03550 -0.03936 1.19997 D30 -1.76900 0.00120 0.00000 -0.01789 -0.02018 -1.78918 D31 2.93438 0.00071 0.00000 -0.01895 -0.02012 2.91426 D32 -0.07395 0.00350 0.00000 -0.00134 -0.00094 -0.07489 D33 -0.53530 0.00106 0.00000 0.01903 0.01874 -0.51656 D34 2.73956 0.00384 0.00000 0.03664 0.03792 2.77748 D35 -1.13341 0.00024 0.00000 0.18067 0.17889 -0.95452 D36 1.12559 -0.00058 0.00000 0.15993 0.15943 1.28502 D37 -3.04360 -0.00120 0.00000 0.14072 0.14028 -2.90333 D38 3.05283 -0.00013 0.00000 0.18979 0.18861 -3.04175 D39 -0.97136 -0.00095 0.00000 0.16905 0.16915 -0.80221 D40 1.14263 -0.00156 0.00000 0.14984 0.15000 1.29263 D41 0.97978 0.00061 0.00000 0.19041 0.18807 1.16784 D42 -3.04441 -0.00022 0.00000 0.16967 0.16861 -2.87580 D43 -0.93042 -0.00083 0.00000 0.15046 0.14945 -0.78096 D44 2.67284 0.00116 0.00000 -0.06848 -0.06953 2.60331 D45 -1.58566 0.00015 0.00000 -0.07087 -0.07169 -1.65735 D46 0.51121 -0.00066 0.00000 -0.07364 -0.07324 0.43796 D47 0.99098 0.00074 0.00000 -0.06373 -0.06165 0.92933 D48 3.01567 -0.00027 0.00000 -0.06611 -0.06381 2.95186 D49 -1.17065 -0.00108 0.00000 -0.06889 -0.06537 -1.23602 D50 -0.78762 0.00155 0.00000 -0.03590 -0.03578 -0.82339 D51 1.23707 0.00054 0.00000 -0.03829 -0.03793 1.19914 D52 -2.94925 -0.00027 0.00000 -0.04107 -0.03949 -2.98874 D53 0.12487 -0.00118 0.00000 -0.18831 -0.18731 -0.06244 D54 -1.57192 -0.00243 0.00000 -0.16303 -0.16130 -1.73322 D55 1.82639 -0.00113 0.00000 -0.09860 -0.09790 1.72848 D56 1.78042 -0.00047 0.00000 -0.17764 -0.17826 1.60217 D57 0.08364 -0.00172 0.00000 -0.15236 -0.15225 -0.06861 D58 -2.80124 -0.00042 0.00000 -0.08793 -0.08885 -2.89010 D59 -1.69570 -0.00123 0.00000 -0.08517 -0.08497 -1.78067 D60 2.89070 -0.00248 0.00000 -0.05988 -0.05896 2.83174 D61 0.00582 -0.00118 0.00000 0.00455 0.00443 0.01025 D62 -1.83874 -0.00232 0.00000 -0.03961 -0.03545 -1.87418 D63 1.31374 -0.00176 0.00000 -0.08935 -0.08574 1.22800 D64 2.91053 -0.00139 0.00000 0.03691 0.03770 2.94823 D65 -0.22018 -0.00082 0.00000 -0.01283 -0.01259 -0.23278 D66 0.06203 -0.00020 0.00000 -0.04212 -0.04323 0.01880 D67 -3.06868 0.00036 0.00000 -0.09186 -0.09352 3.12098 D68 1.84986 -0.00012 0.00000 0.04548 0.04115 1.89101 D69 -1.17466 -0.00423 0.00000 0.03618 0.03256 -1.14210 D70 -0.07028 0.00141 0.00000 0.03487 0.03558 -0.03470 D71 -3.09481 -0.00270 0.00000 0.02558 0.02699 -3.06782 D72 -2.98051 0.00277 0.00000 0.09460 0.09424 -2.88627 D73 0.27815 -0.00134 0.00000 0.08530 0.08565 0.36380 D74 -0.01582 0.00032 0.00000 0.07181 0.07217 0.05634 D75 2.15842 0.00183 0.00000 0.07274 0.07212 2.23054 D76 -2.08565 0.00161 0.00000 0.07157 0.07134 -2.01431 D77 -2.18485 -0.00167 0.00000 0.06805 0.06905 -2.11580 D78 -0.01061 -0.00016 0.00000 0.06897 0.06901 0.05840 D79 2.02851 -0.00038 0.00000 0.06781 0.06822 2.09673 D80 2.05718 -0.00136 0.00000 0.07097 0.07169 2.12887 D81 -2.05176 0.00015 0.00000 0.07189 0.07165 -1.98011 D82 -0.01264 -0.00007 0.00000 0.07073 0.07086 0.05822 D83 0.11126 -0.00185 0.00000 -0.06272 -0.06410 0.04716 D84 -3.13874 0.00308 0.00000 -0.05390 -0.05592 3.08853 D85 -0.10833 0.00132 0.00000 0.06549 0.06686 -0.04148 D86 3.02358 0.00081 0.00000 0.10962 0.11203 3.13560 Item Value Threshold Converged? Maximum Force 0.041566 0.000450 NO RMS Force 0.004927 0.000300 NO Maximum Displacement 0.385647 0.001800 NO RMS Displacement 0.103484 0.001200 NO Predicted change in Energy=-8.918263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034367 0.016441 -0.181857 2 6 0 0.232133 -0.187434 0.239350 3 6 0 -0.812614 2.368421 0.200850 4 6 0 -1.571666 1.323850 -0.182506 5 1 0 -1.590045 -0.784488 -0.628243 6 1 0 -2.534391 1.502640 -0.619956 7 6 0 1.050512 0.903527 -1.790026 8 1 0 0.653094 0.044792 -2.264193 9 6 0 0.591338 2.167410 -1.759829 10 1 0 -0.248443 2.574411 -2.261726 11 1 0 -1.154590 3.365083 -0.001496 12 1 0 0.717410 -1.127868 0.062848 13 6 0 0.302385 2.198018 1.218668 14 1 0 1.103193 2.895871 1.031659 15 1 0 -0.111826 2.453244 2.186225 16 6 0 0.860937 0.736294 1.267192 17 1 0 1.934391 0.743869 1.161752 18 1 0 0.646961 0.308274 2.238880 19 6 0 1.672480 3.054053 -1.265781 20 6 0 2.452111 0.895241 -1.303580 21 8 0 2.766000 2.197085 -0.972134 22 8 0 1.657264 4.241249 -1.024346 23 8 0 3.211333 -0.001272 -1.154347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350187 0.000000 3 C 2.393209 2.761408 0.000000 4 C 1.413510 2.390740 1.346941 0.000000 5 H 1.072159 2.104643 3.351511 2.155019 0.000000 6 H 2.156569 3.353865 2.094711 1.072458 2.474431 7 C 2.778462 2.445057 3.095277 3.104289 3.342405 8 H 2.680383 2.549287 3.691068 3.304386 2.897534 9 C 3.124033 3.109829 2.419866 2.806801 3.840914 10 H 3.389210 3.756877 2.534758 2.763689 3.968672 11 H 3.355651 3.821176 1.072953 2.091256 4.219167 12 H 2.106667 1.072875 3.818907 3.363182 2.433077 13 C 2.916789 2.579609 1.519281 2.497905 3.985940 14 H 3.785882 3.300495 2.153779 3.331714 4.853230 15 H 3.520923 3.298759 2.107133 3.002923 4.537540 16 C 2.492009 1.518264 2.569377 2.892128 3.451487 17 H 3.338857 2.148449 3.332948 3.799454 4.238114 18 H 2.961756 2.101411 3.244708 3.437559 3.797199 19 C 4.210582 3.853214 2.965938 3.832958 5.077885 20 C 3.766442 2.912237 3.884842 4.198964 4.429062 21 O 4.452251 3.684305 3.769844 4.494597 5.289911 22 O 5.079732 4.820909 3.333000 4.432370 5.996661 23 O 4.355689 3.294341 4.862526 5.057421 4.893204 6 7 8 9 10 6 H 0.000000 7 C 3.818314 0.000000 8 H 3.871549 1.058396 0.000000 9 C 3.392847 1.345048 2.182591 0.000000 10 H 3.011587 2.168326 2.685469 1.059614 0.000000 11 H 2.398966 3.757734 4.405888 2.752166 2.560254 12 H 4.237924 2.769596 2.606604 3.767878 4.476984 13 C 3.451288 3.359708 4.109708 2.992637 3.543758 14 H 4.230951 3.454579 4.381082 2.930027 3.574443 15 H 3.827156 4.423032 5.117808 4.018393 4.451697 16 C 3.959402 3.067651 3.604448 3.359112 4.130697 17 H 4.870342 3.085405 3.723913 3.516518 4.453745 18 H 4.440772 4.092586 4.510779 4.410120 5.117868 19 C 4.530092 2.299226 3.330409 1.482932 2.216282 20 C 5.069662 1.483637 2.209639 2.299794 3.321241 21 O 5.357278 2.298943 3.281181 2.313115 3.300346 22 O 5.023294 3.477758 4.489524 2.444983 2.818009 23 O 5.963277 2.427324 2.788991 3.454587 4.453143 11 12 13 14 15 11 H 0.000000 12 H 4.867765 0.000000 13 C 2.230161 3.545375 0.000000 14 H 2.526887 4.156669 1.078547 0.000000 15 H 2.589388 4.245082 1.082994 1.733555 0.000000 16 C 3.547175 2.223993 1.565559 2.185849 2.176880 17 H 4.214939 2.488380 2.186603 2.310611 2.856311 18 H 4.196302 2.608176 2.175017 2.891571 2.275835 19 C 3.112471 4.490643 2.963518 2.372201 3.932055 20 C 4.561122 2.994877 3.560939 3.357892 4.602160 21 O 4.204448 4.040201 3.296819 2.696000 4.280506 22 O 3.117757 5.558123 3.322890 2.518768 4.078530 23 O 5.632291 2.995069 4.350869 4.197179 5.312952 16 17 18 19 20 16 C 0.000000 17 H 1.078647 0.000000 18 H 1.083127 1.734193 0.000000 19 C 3.527968 3.361318 4.568768 0.000000 20 C 3.027535 2.523650 4.018970 2.295587 0.000000 21 O 3.282949 2.712357 4.285854 1.420003 1.379558 22 O 4.262627 4.133701 5.209381 1.211592 3.450437 23 O 3.454304 2.747750 4.264483 3.422791 1.184241 21 22 23 21 O 0.000000 22 O 2.326075 0.000000 23 O 2.250400 4.520068 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 2.233387 0.796557 -0.671731 2 6 0 1.389475 1.395638 0.195401 3 6 0 1.478929 -1.359983 0.040716 4 6 0 2.289555 -0.614432 -0.734712 5 1 0 2.768775 1.380446 -1.394198 6 1 0 2.874744 -1.089552 -1.497589 7 6 0 -0.493637 0.682408 -1.191502 8 1 0 -0.087319 1.373567 -1.882448 9 6 0 -0.477959 -0.662520 -1.200206 10 1 0 -0.095091 -1.311151 -1.945505 11 1 0 1.379661 -2.408633 -0.163501 12 1 0 1.190728 2.447217 0.119616 13 6 0 1.003333 -0.856322 1.392880 14 1 0 0.025681 -1.247425 1.626328 15 1 0 1.682782 -1.256192 2.135396 16 6 0 0.996537 0.706220 1.489785 17 1 0 0.032578 1.054546 1.825837 18 1 0 1.717075 1.017145 2.236320 19 6 0 -1.469026 -1.155651 -0.213446 20 6 0 -1.486057 1.139732 -0.187940 21 8 0 -2.017103 0.006118 0.391792 22 8 0 -1.721011 -2.287140 0.138963 23 8 0 -1.796491 2.232290 0.147279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1745154 0.8853555 0.6782451 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.1889140225 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 -0.029591 -0.004009 -0.002288 Ang= -3.43 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.605410352 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0019 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 0.008311960 -0.013272780 0.010814760 2 6 -0.013962871 -0.004292795 0.007749986 3 6 -0.011592855 -0.002611223 0.011121816 4 6 -0.005841202 0.013129203 0.006704704 5 1 0.001162044 0.001049608 -0.005669237 6 1 0.001521826 -0.001023150 -0.005848487 7 6 0.006066608 0.007779574 -0.006683287 8 1 -0.002612833 0.001067375 -0.003075395 9 6 0.011102201 -0.003476778 -0.018016817 10 1 -0.001870595 -0.000347661 0.000563027 11 1 0.001075905 0.002181409 0.003863348 12 1 0.000452698 -0.001127344 0.002735233 13 6 0.004674238 -0.001948012 -0.008029444 14 1 -0.001573790 0.001829571 0.003079779 15 1 -0.001295970 -0.000405128 0.000303404 16 6 0.003108649 0.003667389 -0.006878275 17 1 0.001695159 -0.000588279 0.001678374 18 1 -0.000798895 -0.000963763 0.000310541 19 6 -0.001215660 0.021015380 0.017895116 20 6 -0.011605320 0.003368047 0.000588881 21 8 -0.005833275 0.025985548 -0.000689243 22 8 0.009471889 -0.040348324 -0.012011898 23 8 0.009560092 -0.010667867 -0.000506885 ------------------------------------------------------------------- Cartesian Forces: Max 0.040348324 RMS 0.009128472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042048441 RMS 0.004583245 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03451 0.00021 0.00314 0.00872 0.01005 Eigenvalues --- 0.01529 0.01698 0.01800 0.02156 0.02310 Eigenvalues --- 0.02594 0.02721 0.02948 0.03079 0.03452 Eigenvalues --- 0.03616 0.03978 0.04372 0.04563 0.04659 Eigenvalues --- 0.05075 0.05247 0.05409 0.05721 0.06698 Eigenvalues --- 0.06805 0.07824 0.08601 0.09031 0.09385 Eigenvalues --- 0.09763 0.10691 0.11179 0.12195 0.12702 Eigenvalues --- 0.13759 0.16509 0.17002 0.19026 0.20464 Eigenvalues --- 0.20904 0.24753 0.25862 0.27335 0.27837 Eigenvalues --- 0.29002 0.29375 0.29681 0.29963 0.30047 Eigenvalues --- 0.30109 0.30212 0.30290 0.30652 0.30839 Eigenvalues --- 0.31650 0.33124 0.34262 0.36729 0.41642 Eigenvalues --- 0.68313 0.71143 0.96920 Eigenvectors required to have negative eigenvalues: R8 R4 D73 D33 D46 1 -0.58477 -0.55724 0.15399 -0.14259 0.13034 D60 D20 D3 D58 R7 1 -0.12432 -0.12408 0.12393 0.12258 0.11389 RFO step: Lambda0=9.643516246D-03 Lambda=-1.17493107D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.03580192 RMS(Int)= 0.00115135 Iteration 2 RMS(Cart)= 0.00118287 RMS(Int)= 0.00055432 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00055432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55148 -0.00639 0.00000 0.00019 0.00011 2.55160 R2 2.67115 0.01104 0.00000 0.02433 0.02456 2.69571 R3 2.02609 0.00097 0.00000 0.00426 0.00426 2.03034 R4 4.62049 0.01240 0.00000 -0.18492 -0.18491 4.43558 R5 2.02744 0.00074 0.00000 0.00437 0.00437 2.03181 R6 2.86910 -0.00059 0.00000 0.00190 0.00217 2.87128 R7 2.54535 -0.00209 0.00000 0.02563 0.02593 2.57128 R8 4.57288 0.01454 0.00000 -0.15619 -0.15632 4.41656 R9 2.02759 0.00095 0.00000 0.00463 0.00463 2.03221 R10 2.87102 -0.00148 0.00000 -0.00046 -0.00073 2.87030 R11 2.02665 0.00085 0.00000 0.00320 0.00320 2.02986 R12 2.00008 0.00149 0.00000 0.00827 0.00827 2.00835 R13 2.54177 -0.00484 0.00000 0.02095 0.02119 2.56296 R14 2.80367 0.00129 0.00000 -0.00145 -0.00136 2.80231 R15 2.00238 0.00108 0.00000 0.00794 0.00794 2.01032 R16 2.80234 -0.00046 0.00000 0.00700 0.00724 2.80958 R17 2.03816 -0.00052 0.00000 0.00236 0.00236 2.04052 R18 2.04656 0.00067 0.00000 0.00178 0.00178 2.04834 R19 2.95848 -0.00002 0.00000 -0.00254 -0.00251 2.95597 R20 2.03835 0.00152 0.00000 0.00545 0.00545 2.04380 R21 2.04681 0.00082 0.00000 0.00237 0.00237 2.04918 R22 2.68342 -0.01744 0.00000 -0.08024 -0.08055 2.60287 R23 2.28958 -0.04205 0.00000 -0.03304 -0.03304 2.25654 R24 2.60699 0.00945 0.00000 0.04336 0.04280 2.64979 R25 2.23789 0.01414 0.00000 -0.00842 -0.00842 2.22947 A1 2.09020 0.00005 0.00000 -0.01273 -0.01345 2.07675 A2 2.09814 0.00040 0.00000 0.00698 0.00605 2.10419 A3 2.08720 -0.00070 0.00000 -0.00284 -0.00361 2.08359 A4 1.55846 0.00121 0.00000 0.03028 0.03041 1.58887 A5 2.10054 -0.00002 0.00000 0.00193 0.00144 2.10198 A6 2.10344 0.00079 0.00000 -0.00702 -0.00788 2.09557 A7 1.67415 0.00072 0.00000 0.00841 0.00843 1.68258 A8 1.72319 -0.00229 0.00000 0.01610 0.01624 1.73943 A9 2.04581 -0.00066 0.00000 -0.00997 -0.01039 2.03542 A10 1.60273 0.00037 0.00000 0.03651 0.03666 1.63939 A11 2.07954 0.00121 0.00000 -0.00079 -0.00201 2.07753 A12 2.11445 0.00021 0.00000 -0.01130 -0.01197 2.10249 A13 1.68029 0.00133 0.00000 0.02221 0.02222 1.70251 A14 1.67871 -0.00201 0.00000 0.00157 0.00163 1.68034 A15 2.05380 -0.00131 0.00000 -0.00504 -0.00528 2.04851 A16 2.09782 -0.00151 0.00000 -0.01192 -0.01207 2.08574 A17 2.08933 -0.00089 0.00000 -0.00312 -0.00399 2.08534 A18 2.08597 0.00218 0.00000 0.00631 0.00542 2.09139 A19 1.45468 0.00031 0.00000 0.05898 0.05992 1.51460 A20 1.86123 0.00042 0.00000 0.01168 0.01144 1.87267 A21 1.61238 0.00080 0.00000 0.00832 0.00839 1.62077 A22 2.27086 -0.00110 0.00000 -0.02287 -0.02484 2.24602 A23 2.09103 0.00213 0.00000 0.01078 0.00867 2.09970 A24 1.89694 -0.00130 0.00000 -0.00742 -0.00744 1.88950 A25 1.86953 -0.00027 0.00000 0.00027 -0.00002 1.86950 A26 1.46265 0.00020 0.00000 0.03671 0.03688 1.49953 A27 1.67436 0.00025 0.00000 0.04617 0.04646 1.72082 A28 2.24062 0.00047 0.00000 -0.00106 -0.00231 2.23831 A29 1.89696 -0.00131 0.00000 -0.01399 -0.01439 1.88257 A30 2.10128 0.00084 0.00000 -0.01144 -0.01364 2.08764 A31 1.93497 0.00009 0.00000 -0.00022 -0.00014 1.93484 A32 1.86649 -0.00125 0.00000 -0.00185 -0.00154 1.86495 A33 1.96852 0.00109 0.00000 -0.00448 -0.00512 1.96340 A34 1.86127 -0.00050 0.00000 -0.00192 -0.00202 1.85924 A35 1.92260 0.00089 0.00000 0.00958 0.00981 1.93241 A36 1.90583 -0.00049 0.00000 -0.00142 -0.00128 1.90455 A37 1.98156 0.00060 0.00000 -0.00123 -0.00135 1.98022 A38 1.92865 0.00084 0.00000 0.00748 0.00764 1.93629 A39 1.85989 -0.00145 0.00000 -0.00938 -0.00951 1.85038 A40 1.92354 0.00043 0.00000 0.00472 0.00452 1.92805 A41 1.90317 -0.00033 0.00000 -0.00337 -0.00317 1.89999 A42 1.86197 -0.00022 0.00000 0.00124 0.00126 1.86323 A43 1.84367 0.00680 0.00000 0.02689 0.02703 1.87070 A44 2.26933 0.00531 0.00000 0.03528 0.03516 2.30449 A45 2.16495 -0.01169 0.00000 -0.06005 -0.06037 2.10459 A46 1.86340 -0.00097 0.00000 -0.00560 -0.00586 1.85755 A47 2.27996 0.00008 0.00000 -0.01170 -0.01195 2.26801 A48 2.13915 0.00096 0.00000 0.01873 0.01847 2.15762 A49 1.92261 -0.00316 0.00000 -0.00212 -0.00268 1.91993 D1 -1.24269 0.00059 0.00000 0.02458 0.02439 -1.21830 D2 -2.92607 -0.00095 0.00000 -0.00309 -0.00350 -2.92957 D3 0.49787 -0.00129 0.00000 0.06075 0.06050 0.55838 D4 1.76580 -0.00161 0.00000 -0.04999 -0.05010 1.71570 D5 0.08242 -0.00315 0.00000 -0.07766 -0.07799 0.00443 D6 -2.77682 -0.00349 0.00000 -0.01383 -0.01399 -2.79081 D7 0.03146 -0.00047 0.00000 -0.00795 -0.00803 0.02342 D8 3.02031 -0.00192 0.00000 -0.07316 -0.07285 2.94747 D9 -2.97788 0.00164 0.00000 0.06539 0.06481 -2.91306 D10 0.01098 0.00018 0.00000 0.00018 -0.00001 0.01098 D11 -1.18808 0.00148 0.00000 0.04312 0.04257 -1.14552 D12 1.07998 0.00046 0.00000 0.03752 0.03745 1.11743 D13 3.00528 -0.00057 0.00000 0.03429 0.03429 3.03957 D14 0.91416 0.00163 0.00000 0.04888 0.04845 0.96262 D15 -3.10096 0.00061 0.00000 0.04329 0.04333 -3.05762 D16 -1.17566 -0.00043 0.00000 0.04005 0.04018 -1.13548 D17 2.98689 0.00065 0.00000 0.04380 0.04318 3.03008 D18 -1.02823 -0.00037 0.00000 0.03821 0.03806 -0.99016 D19 0.89707 -0.00141 0.00000 0.03497 0.03491 0.93198 D20 -0.51312 0.00119 0.00000 -0.05507 -0.05526 -0.56839 D21 -2.68456 -0.00049 0.00000 -0.06628 -0.06629 -2.75086 D22 1.58225 0.00015 0.00000 -0.06633 -0.06633 1.51592 D23 1.13379 0.00139 0.00000 -0.01110 -0.01135 1.12244 D24 -1.03765 -0.00028 0.00000 -0.02231 -0.02238 -1.06003 D25 -3.05403 0.00036 0.00000 -0.02236 -0.02242 -3.07644 D26 2.90224 0.00077 0.00000 0.00496 0.00452 2.90676 D27 0.73080 -0.00090 0.00000 -0.00624 -0.00651 0.72429 D28 -1.28558 -0.00026 0.00000 -0.00630 -0.00654 -1.29212 D29 1.19997 -0.00018 0.00000 -0.02888 -0.02901 1.17096 D30 -1.78918 0.00153 0.00000 0.03703 0.03686 -1.75232 D31 2.91426 0.00170 0.00000 0.01733 0.01734 2.93160 D32 -0.07489 0.00341 0.00000 0.08324 0.08321 0.00832 D33 -0.51656 0.00193 0.00000 -0.05182 -0.05162 -0.56817 D34 2.77748 0.00365 0.00000 0.01409 0.01426 2.79173 D35 -0.95452 -0.00053 0.00000 0.03845 0.03864 -0.91587 D36 1.28502 0.00000 0.00000 0.04862 0.04809 1.33311 D37 -2.90333 0.00084 0.00000 0.03618 0.03641 -2.86691 D38 -3.04175 -0.00193 0.00000 0.03176 0.03168 -3.01006 D39 -0.80221 -0.00141 0.00000 0.04194 0.04113 -0.76108 D40 1.29263 -0.00057 0.00000 0.02950 0.02945 1.32208 D41 1.16784 -0.00047 0.00000 0.03254 0.03253 1.20037 D42 -2.87580 0.00006 0.00000 0.04272 0.04198 -2.83382 D43 -0.78096 0.00090 0.00000 0.03028 0.03030 -0.75067 D44 2.60331 0.00108 0.00000 0.06456 0.06437 2.66768 D45 -1.65735 -0.00019 0.00000 0.06110 0.06101 -1.59634 D46 0.43796 -0.00097 0.00000 0.05545 0.05539 0.49335 D47 0.92933 0.00185 0.00000 0.02241 0.02235 0.95168 D48 2.95186 0.00059 0.00000 0.01895 0.01899 2.97085 D49 -1.23602 -0.00019 0.00000 0.01331 0.01338 -1.22264 D50 -0.82339 0.00170 0.00000 -0.00291 -0.00293 -0.82632 D51 1.19914 0.00044 0.00000 -0.00637 -0.00628 1.19285 D52 -2.98874 -0.00034 0.00000 -0.01202 -0.01190 -3.00064 D53 -0.06244 0.00045 0.00000 -0.03755 -0.03826 -0.10070 D54 -1.73322 0.00022 0.00000 -0.08632 -0.08667 -1.81988 D55 1.72848 0.00011 0.00000 0.00907 0.00830 1.73679 D56 1.60217 0.00082 0.00000 0.04428 0.04281 1.64498 D57 -0.06861 0.00060 0.00000 -0.00449 -0.00559 -0.07420 D58 -2.89010 0.00049 0.00000 0.09090 0.08938 -2.80072 D59 -1.78067 -0.00015 0.00000 -0.04872 -0.04933 -1.83000 D60 2.83174 -0.00037 0.00000 -0.09748 -0.09774 2.73400 D61 0.01025 -0.00048 0.00000 -0.00210 -0.00277 0.00749 D62 -1.87418 -0.00102 0.00000 0.01350 0.01355 -1.86063 D63 1.22800 0.00113 0.00000 0.05639 0.05669 1.28469 D64 2.94823 -0.00178 0.00000 -0.05901 -0.06055 2.88767 D65 -0.23278 0.00037 0.00000 -0.01612 -0.01741 -0.25019 D66 0.01880 -0.00047 0.00000 0.02789 0.02764 0.04644 D67 3.12098 0.00168 0.00000 0.07078 0.07078 -3.09142 D68 1.89101 0.00036 0.00000 -0.00979 -0.01047 1.88055 D69 -1.14210 -0.00321 0.00000 -0.02749 -0.02791 -1.17002 D70 -0.03470 0.00086 0.00000 -0.02521 -0.02533 -0.06004 D71 -3.06782 -0.00271 0.00000 -0.04291 -0.04278 -3.11060 D72 -2.88627 0.00080 0.00000 0.05891 0.05750 -2.82876 D73 0.36380 -0.00277 0.00000 0.04121 0.04006 0.40386 D74 0.05634 -0.00042 0.00000 -0.00494 -0.00517 0.05117 D75 2.23054 0.00147 0.00000 0.00774 0.00752 2.23806 D76 -2.01431 0.00125 0.00000 0.00997 0.00976 -2.00454 D77 -2.11580 -0.00201 0.00000 -0.00866 -0.00868 -2.12448 D78 0.05840 -0.00012 0.00000 0.00401 0.00401 0.06241 D79 2.09673 -0.00034 0.00000 0.00624 0.00625 2.10299 D80 2.12887 -0.00163 0.00000 -0.01101 -0.01113 2.11774 D81 -1.98011 0.00026 0.00000 0.00166 0.00156 -1.97856 D82 0.05822 0.00005 0.00000 0.00389 0.00380 0.06202 D83 0.04716 -0.00128 0.00000 0.04355 0.04357 0.09073 D84 3.08853 0.00326 0.00000 0.06695 0.06529 -3.12937 D85 -0.04148 0.00113 0.00000 -0.04446 -0.04444 -0.08592 D86 3.13560 -0.00079 0.00000 -0.08230 -0.08336 3.05224 Item Value Threshold Converged? Maximum Force 0.042048 0.000450 NO RMS Force 0.004583 0.000300 NO Maximum Displacement 0.217345 0.001800 NO RMS Displacement 0.035772 0.001200 NO Predicted change in Energy=-1.070963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024863 -0.007322 -0.162325 2 6 0 0.261655 -0.165829 0.215714 3 6 0 -0.810897 2.367300 0.174658 4 6 0 -1.586513 1.303942 -0.170434 5 1 0 -1.559841 -0.812810 -0.630671 6 1 0 -2.540977 1.467338 -0.635306 7 6 0 1.011438 0.891869 -1.740938 8 1 0 0.605073 0.065631 -2.271680 9 6 0 0.570070 2.173677 -1.700891 10 1 0 -0.233872 2.610599 -2.243547 11 1 0 -1.172534 3.361528 -0.018259 12 1 0 0.767346 -1.099823 0.048486 13 6 0 0.290933 2.213397 1.208742 14 1 0 1.078477 2.932935 1.041404 15 1 0 -0.145929 2.452718 2.171441 16 6 0 0.869280 0.760759 1.255351 17 1 0 1.947488 0.780114 1.172872 18 1 0 0.637337 0.321856 2.219430 19 6 0 1.694653 3.028993 -1.238057 20 6 0 2.426379 0.873586 -1.297484 21 8 0 2.748758 2.192061 -0.945520 22 8 0 1.772278 4.201286 -1.024528 23 8 0 3.187858 -0.025093 -1.231054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350247 0.000000 3 C 2.407938 2.751145 0.000000 4 C 1.426509 2.392710 1.360661 0.000000 5 H 1.074412 2.110166 3.364902 2.166372 0.000000 6 H 2.167240 3.353538 2.111670 1.074153 2.482281 7 C 2.728935 2.347209 3.027757 3.063598 3.278734 8 H 2.666720 2.521635 3.645164 3.278978 2.855070 9 C 3.109301 3.040031 2.337144 2.783808 3.821125 10 H 3.436664 3.741934 2.497973 2.799069 4.009899 11 H 3.375160 3.814956 1.075401 2.104328 4.236761 12 H 2.109506 1.075190 3.811524 3.371449 2.441195 13 C 2.922796 2.578309 1.518896 2.500807 3.995839 14 H 3.810264 3.309275 2.154280 3.350275 4.877208 15 H 3.502968 3.293597 2.106329 2.979824 4.529310 16 C 2.487475 1.519414 2.563565 2.891164 3.454537 17 H 3.352265 2.157080 3.335308 3.816809 4.253414 18 H 2.923016 2.096152 3.234550 3.409025 3.773345 19 C 4.215706 3.791283 2.951505 3.857677 5.071499 20 C 3.738403 2.838342 3.857245 4.190316 4.379329 21 O 4.437442 3.618534 3.735859 4.492670 5.262357 22 O 5.126380 4.784546 3.387380 4.517251 6.033183 23 O 4.346207 3.267355 4.867197 5.068122 4.849908 6 7 8 9 10 6 H 0.000000 7 C 3.764736 0.000000 8 H 3.813153 1.062774 0.000000 9 C 3.363480 1.356261 2.184236 0.000000 10 H 3.035822 2.181157 2.679829 1.063813 0.000000 11 H 2.416886 3.719755 4.370439 2.697945 2.529207 12 H 4.242981 2.688579 2.601498 3.716860 4.474717 13 C 3.460756 3.311522 4.101819 2.923261 3.514468 14 H 4.249680 3.451358 4.407048 2.890524 3.552051 15 H 3.819039 4.368348 5.099364 3.947844 4.418686 16 C 3.962788 3.002523 3.604574 3.290172 4.108667 17 H 4.887546 3.062510 3.765302 3.478191 4.447575 18 H 4.423045 4.018630 4.498529 4.336206 5.090729 19 C 4.554409 2.299342 3.322210 1.486764 2.214785 20 C 5.046349 1.482917 2.217883 2.301925 3.314994 21 O 5.348153 2.311162 3.297846 2.305993 3.279654 22 O 5.121536 3.470500 4.474528 2.452339 2.835653 23 O 5.949942 2.416114 2.786021 3.450819 4.436243 11 12 13 14 15 11 H 0.000000 12 H 4.865310 0.000000 13 C 2.228333 3.542681 0.000000 14 H 2.524604 4.164832 1.079797 0.000000 15 H 2.583532 4.238107 1.083934 1.734002 0.000000 16 C 3.543316 2.220062 1.564230 2.192689 2.175453 17 H 4.221022 2.488200 2.190836 2.325318 2.859570 18 H 4.185987 2.598282 2.172422 2.898290 2.270767 19 C 3.133568 4.422920 2.936401 2.363228 3.917208 20 C 4.558338 2.908328 3.554770 3.395314 4.598246 21 O 4.195711 3.968695 3.268363 2.699370 4.261760 22 O 3.223304 5.501183 3.336702 2.521538 4.117187 23 O 5.652707 2.941283 4.399502 4.285264 5.369418 16 17 18 19 20 16 C 0.000000 17 H 1.081532 0.000000 18 H 1.084381 1.738328 0.000000 19 C 3.470333 3.306654 4.516717 0.000000 20 C 2.992366 2.518081 3.984190 2.277001 0.000000 21 O 3.228760 2.668934 4.239419 1.377377 1.402207 22 O 4.224983 4.069851 5.182793 1.194107 3.402344 23 O 3.489352 2.822363 4.304808 3.399581 1.179783 21 22 23 21 O 0.000000 22 O 2.235339 0.000000 23 O 2.278182 4.461929 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 2.245890 0.835291 -0.608916 2 6 0 1.345066 1.371755 0.241901 3 6 0 1.467614 -1.364630 -0.014948 4 6 0 2.320245 -0.583908 -0.732508 5 1 0 2.761890 1.454058 -1.319712 6 1 0 2.898914 -1.015686 -1.527816 7 6 0 -0.426272 0.708274 -1.147897 8 1 0 -0.039845 1.390542 -1.865303 9 6 0 -0.426377 -0.647571 -1.181509 10 1 0 -0.093178 -1.286948 -1.963733 11 1 0 1.392370 -2.410692 -0.252816 12 1 0 1.130560 2.424988 0.215048 13 6 0 0.992604 -0.925024 1.359154 14 1 0 0.025948 -1.349503 1.585769 15 1 0 1.688096 -1.339838 2.079663 16 6 0 0.963296 0.631384 1.512617 17 1 0 -0.002151 0.957607 1.874837 18 1 0 1.692654 0.923759 2.259903 19 6 0 -1.466214 -1.127194 -0.233263 20 6 0 -1.453824 1.148996 -0.173759 21 8 0 -1.993217 -0.016832 0.388454 22 8 0 -1.807069 -2.224540 0.091609 23 8 0 -1.803142 2.237306 0.118553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959957 0.8895088 0.6818346 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.6626626389 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.012270 0.005669 0.002770 Ang= -1.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603143609 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0018 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 -0.006319013 0.006396744 0.002694933 2 6 -0.003616448 -0.006020822 0.009135493 3 6 -0.013401040 -0.006467284 0.007928035 4 6 0.004367917 0.000678145 0.003689207 5 1 0.000850040 0.001845947 -0.001971397 6 1 0.001767479 -0.001219272 -0.002196881 7 6 0.003212265 0.008691729 -0.005175977 8 1 0.000564715 0.002193347 -0.000704493 9 6 0.006899999 0.000651504 -0.015190170 10 1 -0.000145144 -0.002241521 0.001243933 11 1 0.002035090 0.000176292 0.002446407 12 1 -0.000290340 0.000532727 0.001633759 13 6 0.003815265 -0.000553982 -0.005453374 14 1 -0.001960720 0.000594524 0.002716688 15 1 -0.000759770 -0.000782818 -0.000060195 16 6 0.003668528 0.002827382 -0.004230459 17 1 -0.000777933 -0.000407270 0.001139925 18 1 0.000131484 -0.000163127 -0.000194893 19 6 -0.004661271 0.009818789 0.012091987 20 6 -0.014414191 0.013377117 -0.004158907 21 8 0.008217500 -0.016487379 -0.001365873 22 8 -0.005492015 -0.001074245 -0.007726841 23 8 0.016307601 -0.012366525 0.003709095 ------------------------------------------------------------------- Cartesian Forces: Max 0.016487379 RMS 0.006144074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020154413 RMS 0.002818523 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02947 -0.00072 0.00348 0.00617 0.01015 Eigenvalues --- 0.01488 0.01686 0.01790 0.01814 0.02324 Eigenvalues --- 0.02619 0.02774 0.02967 0.03055 0.03341 Eigenvalues --- 0.03619 0.04058 0.04440 0.04540 0.04675 Eigenvalues --- 0.05088 0.05265 0.05430 0.05792 0.06702 Eigenvalues --- 0.07146 0.08100 0.08708 0.09175 0.09572 Eigenvalues --- 0.09767 0.10754 0.11234 0.12310 0.12761 Eigenvalues --- 0.13853 0.16655 0.17138 0.20541 0.20937 Eigenvalues --- 0.22200 0.25077 0.26648 0.27543 0.27973 Eigenvalues --- 0.29012 0.29444 0.29687 0.29979 0.30048 Eigenvalues --- 0.30111 0.30223 0.30372 0.30677 0.30856 Eigenvalues --- 0.31837 0.33192 0.34490 0.36761 0.41655 Eigenvalues --- 0.68248 0.71341 0.97650 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D33 1 -0.54335 -0.54155 -0.15606 0.14779 -0.14534 D46 D65 D73 D54 D45 1 0.14395 -0.14325 0.13997 -0.13544 0.13125 RFO step: Lambda0=4.168938529D-03 Lambda=-1.11532945D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.08441179 RMS(Int)= 0.00388219 Iteration 2 RMS(Cart)= 0.00435712 RMS(Int)= 0.00141822 Iteration 3 RMS(Cart)= 0.00000843 RMS(Int)= 0.00141819 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00141819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55160 0.00238 0.00000 0.01811 0.01861 2.57020 R2 2.69571 -0.00665 0.00000 -0.05999 -0.05925 2.63646 R3 2.03034 -0.00095 0.00000 -0.00295 -0.00295 2.02740 R4 4.43558 0.00936 0.00000 -0.04595 -0.04638 4.38920 R5 2.03181 -0.00085 0.00000 -0.00476 -0.00476 2.02705 R6 2.87128 -0.00093 0.00000 -0.00062 -0.00037 2.87091 R7 2.57128 -0.00634 0.00000 -0.00966 -0.00943 2.56185 R8 4.41656 0.01105 0.00000 0.00707 0.00716 4.42372 R9 2.03221 -0.00096 0.00000 -0.00320 -0.00320 2.02901 R10 2.87030 -0.00075 0.00000 -0.00113 -0.00151 2.86879 R11 2.02986 -0.00081 0.00000 -0.00377 -0.00377 2.02609 R12 2.00835 -0.00157 0.00000 -0.00200 -0.00200 2.00635 R13 2.56296 -0.00308 0.00000 0.00606 0.00618 2.56914 R14 2.80231 0.00185 0.00000 0.00017 -0.00023 2.80207 R15 2.01032 -0.00145 0.00000 -0.00244 -0.00244 2.00788 R16 2.80958 -0.00196 0.00000 -0.01302 -0.01220 2.79737 R17 2.04052 -0.00145 0.00000 -0.00077 -0.00077 2.03975 R18 2.04834 0.00008 0.00000 0.00187 0.00187 2.05021 R19 2.95597 -0.00135 0.00000 -0.00596 -0.00613 2.94983 R20 2.04380 -0.00087 0.00000 -0.00812 -0.00812 2.03567 R21 2.04918 -0.00014 0.00000 0.00262 0.00262 2.05181 R22 2.60287 0.01264 0.00000 0.09266 0.09235 2.69521 R23 2.25654 -0.00279 0.00000 -0.01899 -0.01899 2.23755 R24 2.64979 -0.00510 0.00000 -0.04921 -0.05001 2.59978 R25 2.22947 0.02015 0.00000 0.05645 0.05645 2.28592 A1 2.07675 0.00069 0.00000 0.00041 -0.00070 2.07605 A2 2.10419 0.00016 0.00000 -0.01627 -0.01839 2.08580 A3 2.08359 -0.00097 0.00000 -0.00476 -0.00740 2.07619 A4 1.58887 0.00064 0.00000 0.01838 0.01737 1.60624 A5 2.10198 0.00092 0.00000 0.01661 0.01592 2.11790 A6 2.09557 -0.00066 0.00000 -0.01131 -0.01105 2.08452 A7 1.68258 -0.00039 0.00000 0.01054 0.01198 1.69456 A8 1.73943 -0.00056 0.00000 0.02154 0.02105 1.76048 A9 2.03542 -0.00015 0.00000 -0.02181 -0.02266 2.01276 A10 1.63939 0.00084 0.00000 0.04293 0.04192 1.68131 A11 2.07753 0.00043 0.00000 0.00455 0.00264 2.08017 A12 2.10249 0.00090 0.00000 -0.00465 -0.00444 2.09804 A13 1.70251 0.00029 0.00000 0.04258 0.04327 1.74578 A14 1.68034 -0.00132 0.00000 -0.03089 -0.03119 1.64914 A15 2.04851 -0.00125 0.00000 -0.01896 -0.01887 2.02964 A16 2.08574 0.00118 0.00000 0.00439 0.00396 2.08970 A17 2.08534 -0.00176 0.00000 -0.01473 -0.01602 2.06933 A18 2.09139 0.00054 0.00000 -0.00526 -0.00657 2.08482 A19 1.51460 0.00146 0.00000 0.15781 0.16062 1.67522 A20 1.87267 -0.00121 0.00000 -0.02331 -0.02629 1.84639 A21 1.62077 -0.00033 0.00000 -0.03683 -0.03575 1.58502 A22 2.24602 -0.00196 0.00000 -0.06077 -0.06352 2.18250 A23 2.09970 -0.00084 0.00000 0.01770 0.01458 2.11428 A24 1.88950 0.00272 0.00000 0.00589 0.00485 1.89435 A25 1.86950 -0.00056 0.00000 0.00275 -0.00218 1.86732 A26 1.49953 0.00054 0.00000 0.05271 0.05583 1.55536 A27 1.72082 -0.00069 0.00000 0.05367 0.05478 1.77560 A28 2.23831 -0.00089 0.00000 -0.02453 -0.02640 2.21191 A29 1.88257 0.00076 0.00000 0.00643 0.00680 1.88937 A30 2.08764 0.00038 0.00000 -0.02797 -0.03271 2.05493 A31 1.93484 0.00044 0.00000 0.01594 0.01591 1.95074 A32 1.86495 -0.00073 0.00000 -0.01243 -0.01276 1.85219 A33 1.96340 0.00028 0.00000 -0.00862 -0.00927 1.95413 A34 1.85924 -0.00044 0.00000 -0.01271 -0.01246 1.84678 A35 1.93241 0.00098 0.00000 0.03325 0.03263 1.96504 A36 1.90455 -0.00066 0.00000 -0.01827 -0.01773 1.88681 A37 1.98022 -0.00122 0.00000 -0.00527 -0.00556 1.97466 A38 1.93629 0.00082 0.00000 0.02737 0.02678 1.96307 A39 1.85038 -0.00007 0.00000 -0.02393 -0.02432 1.82606 A40 1.92805 0.00153 0.00000 0.02938 0.02841 1.95646 A41 1.89999 -0.00066 0.00000 -0.02453 -0.02445 1.87554 A42 1.86323 -0.00049 0.00000 -0.00697 -0.00642 1.85681 A43 1.87070 -0.00264 0.00000 -0.02536 -0.02632 1.84437 A44 2.30449 -0.00672 0.00000 -0.04956 -0.05195 2.25254 A45 2.10459 0.00958 0.00000 0.08392 0.08126 2.18584 A46 1.85755 -0.00078 0.00000 0.00649 0.00609 1.86364 A47 2.26801 0.00603 0.00000 0.03074 0.03088 2.29889 A48 2.15762 -0.00525 0.00000 -0.03728 -0.03711 2.12052 A49 1.91993 0.00003 0.00000 -0.00027 -0.00099 1.91894 D1 -1.21830 -0.00043 0.00000 0.00833 0.00996 -1.20833 D2 -2.92957 -0.00045 0.00000 -0.01658 -0.01657 -2.94614 D3 0.55838 -0.00079 0.00000 0.04277 0.04299 0.60136 D4 1.71570 -0.00125 0.00000 -0.10544 -0.10385 1.61185 D5 0.00443 -0.00127 0.00000 -0.13035 -0.13039 -0.12596 D6 -2.79081 -0.00161 0.00000 -0.07100 -0.07083 -2.86163 D7 0.02342 -0.00045 0.00000 -0.03502 -0.03515 -0.01173 D8 2.94747 -0.00062 0.00000 -0.11647 -0.11671 2.83076 D9 -2.91306 0.00022 0.00000 0.07879 0.07936 -2.83370 D10 0.01098 0.00006 0.00000 -0.00267 -0.00219 0.00879 D11 -1.14552 -0.00046 0.00000 0.11753 0.11651 -1.02901 D12 1.11743 -0.00224 0.00000 0.10505 0.10551 1.22294 D13 3.03957 0.00033 0.00000 0.09451 0.09521 3.13477 D14 0.96262 0.00052 0.00000 0.13784 0.13656 1.09917 D15 -3.05762 -0.00126 0.00000 0.12535 0.12556 -2.93206 D16 -1.13548 0.00132 0.00000 0.11481 0.11525 -1.02023 D17 3.03008 0.00015 0.00000 0.12262 0.12100 -3.13211 D18 -0.99016 -0.00163 0.00000 0.11014 0.11001 -0.88016 D19 0.93198 0.00094 0.00000 0.09959 0.09970 1.03167 D20 -0.56839 0.00199 0.00000 0.00113 0.00112 -0.56726 D21 -2.75086 0.00022 0.00000 -0.05590 -0.05533 -2.80618 D22 1.51592 0.00043 0.00000 -0.04793 -0.04702 1.46889 D23 1.12244 0.00224 0.00000 0.03310 0.03142 1.15386 D24 -1.06003 0.00048 0.00000 -0.02392 -0.02502 -1.08506 D25 -3.07644 0.00069 0.00000 -0.01596 -0.01672 -3.09317 D26 2.90676 0.00145 0.00000 0.05094 0.04988 2.95664 D27 0.72429 -0.00031 0.00000 -0.00608 -0.00656 0.71772 D28 -1.29212 -0.00011 0.00000 0.00188 0.00174 -1.29039 D29 1.17096 0.00029 0.00000 -0.02673 -0.02797 1.14299 D30 -1.75232 0.00074 0.00000 0.05620 0.05548 -1.69683 D31 2.93160 0.00119 0.00000 0.04819 0.04792 2.97952 D32 0.00832 0.00164 0.00000 0.13112 0.13137 0.13969 D33 -0.56817 0.00118 0.00000 -0.01583 -0.01600 -0.58417 D34 2.79173 0.00163 0.00000 0.06709 0.06745 2.85919 D35 -0.91587 -0.00006 0.00000 0.13492 0.13608 -0.77979 D36 1.33311 -0.00091 0.00000 0.12721 0.12758 1.46069 D37 -2.86691 -0.00045 0.00000 0.10612 0.10704 -2.75988 D38 -3.01006 -0.00071 0.00000 0.11537 0.11514 -2.89492 D39 -0.76108 -0.00155 0.00000 0.10767 0.10664 -0.65444 D40 1.32208 -0.00110 0.00000 0.08657 0.08609 1.40818 D41 1.20037 0.00080 0.00000 0.13296 0.13341 1.33378 D42 -2.83382 -0.00004 0.00000 0.12526 0.12490 -2.70892 D43 -0.75067 0.00041 0.00000 0.10416 0.10436 -0.64631 D44 2.66768 0.00109 0.00000 0.09957 0.09927 2.76695 D45 -1.59634 0.00038 0.00000 0.08567 0.08530 -1.51104 D46 0.49335 -0.00075 0.00000 0.05006 0.05049 0.54384 D47 0.95168 0.00072 0.00000 0.06883 0.06986 1.02154 D48 2.97085 0.00001 0.00000 0.05493 0.05589 3.02674 D49 -1.22264 -0.00112 0.00000 0.01932 0.02108 -1.20156 D50 -0.82632 0.00140 0.00000 0.04121 0.04133 -0.78499 D51 1.19285 0.00069 0.00000 0.02731 0.02736 1.22021 D52 -3.00064 -0.00044 0.00000 -0.00830 -0.00746 -3.00810 D53 -0.10070 0.00015 0.00000 -0.13409 -0.13280 -0.23350 D54 -1.81988 0.00028 0.00000 -0.19671 -0.19381 -2.01370 D55 1.73679 -0.00055 0.00000 -0.06984 -0.06881 1.66797 D56 1.64498 0.00020 0.00000 0.03255 0.02933 1.67431 D57 -0.07420 0.00033 0.00000 -0.03007 -0.03168 -0.10588 D58 -2.80072 -0.00050 0.00000 0.09680 0.09332 -2.70740 D59 -1.83000 -0.00002 0.00000 -0.08623 -0.08495 -1.91495 D60 2.73400 0.00010 0.00000 -0.14885 -0.14596 2.58804 D61 0.00749 -0.00073 0.00000 -0.02198 -0.02096 -0.01347 D62 -1.86063 0.00126 0.00000 0.09824 0.10047 -1.76016 D63 1.28469 0.00067 0.00000 0.11206 0.11504 1.39973 D64 2.88767 -0.00022 0.00000 -0.06365 -0.06621 2.82147 D65 -0.25019 -0.00081 0.00000 -0.04983 -0.05164 -0.30183 D66 0.04644 0.00032 0.00000 0.06086 0.06031 0.10675 D67 -3.09142 -0.00027 0.00000 0.07468 0.07488 -3.01654 D68 1.88055 0.00064 0.00000 0.00481 0.00231 1.88286 D69 -1.17002 -0.00294 0.00000 -0.11982 -0.11936 -1.28938 D70 -0.06004 0.00132 0.00000 -0.02173 -0.02068 -0.08071 D71 -3.11060 -0.00227 0.00000 -0.14636 -0.14235 3.03024 D72 -2.82876 0.00094 0.00000 0.09223 0.09077 -2.73799 D73 0.40386 -0.00265 0.00000 -0.03240 -0.03090 0.37296 D74 0.05117 -0.00007 0.00000 -0.03914 -0.03891 0.01227 D75 2.23806 0.00131 0.00000 0.01665 0.01654 2.25460 D76 -2.00454 0.00121 0.00000 0.01050 0.01006 -1.99449 D77 -2.12448 -0.00161 0.00000 -0.07910 -0.07867 -2.20315 D78 0.06241 -0.00022 0.00000 -0.02331 -0.02322 0.03919 D79 2.10299 -0.00033 0.00000 -0.02946 -0.02970 2.07329 D80 2.11774 -0.00125 0.00000 -0.07199 -0.07139 2.04635 D81 -1.97856 0.00014 0.00000 -0.01620 -0.01594 -1.99450 D82 0.06202 0.00003 0.00000 -0.02235 -0.02242 0.03960 D83 0.09073 -0.00108 0.00000 0.06175 0.06030 0.15103 D84 -3.12937 0.00109 0.00000 0.16173 0.16794 -2.96143 D85 -0.08592 0.00066 0.00000 -0.07520 -0.07361 -0.15953 D86 3.05224 0.00123 0.00000 -0.08775 -0.08619 2.96604 Item Value Threshold Converged? Maximum Force 0.020154 0.000450 NO RMS Force 0.002819 0.000300 NO Maximum Displacement 0.342681 0.001800 NO RMS Displacement 0.084462 0.001200 NO Predicted change in Energy=-6.234681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010517 -0.013367 -0.106767 2 6 0 0.304474 -0.117526 0.224599 3 6 0 -0.864464 2.344481 0.175214 4 6 0 -1.601247 1.250192 -0.137078 5 1 0 -1.492710 -0.824563 -0.617121 6 1 0 -2.526829 1.370842 -0.664588 7 6 0 0.969122 0.896920 -1.756286 8 1 0 0.516731 0.185832 -2.401995 9 6 0 0.597502 2.200130 -1.647363 10 1 0 -0.121094 2.707946 -2.242930 11 1 0 -1.278751 3.320429 0.005689 12 1 0 0.842754 -1.035592 0.090318 13 6 0 0.235520 2.252720 1.217438 14 1 0 0.959840 3.045177 1.105840 15 1 0 -0.242981 2.422423 2.176238 16 6 0 0.894511 0.837983 1.247773 17 1 0 1.968977 0.890139 1.190917 18 1 0 0.659989 0.389884 2.208556 19 6 0 1.761475 2.975147 -1.161750 20 6 0 2.394044 0.778608 -1.363505 21 8 0 2.781615 2.013889 -0.898167 22 8 0 1.877539 4.146693 -1.035239 23 8 0 3.168097 -0.149680 -1.412393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360093 0.000000 3 C 2.379137 2.725864 0.000000 4 C 1.395156 2.373443 1.355671 0.000000 5 H 1.072852 2.106719 3.326459 2.132330 0.000000 6 H 2.127534 3.319965 2.101594 1.072160 2.427233 7 C 2.732858 2.322664 3.031199 3.058338 3.212760 8 H 2.764099 2.652561 3.634484 3.278497 2.871329 9 C 3.139862 2.993600 2.340934 2.831579 3.818266 10 H 3.572088 3.775328 2.555803 2.958126 4.123494 11 H 3.346459 3.791313 1.073707 2.100064 4.196979 12 H 2.125653 1.072671 3.787703 3.354051 2.449367 13 C 2.905388 2.570710 1.518097 2.492688 3.977696 14 H 3.835025 3.347952 2.164515 3.365410 4.894741 15 H 3.425536 3.249606 2.096763 2.927532 4.461793 16 C 2.487711 1.519219 2.552237 2.883841 3.455534 17 H 3.373083 2.172494 3.342926 3.826187 4.265265 18 H 2.883387 2.078446 3.206070 3.369765 3.754124 19 C 4.210481 3.689098 3.013432 3.915779 5.032310 20 C 3.714519 2.773344 3.929058 4.205813 4.270141 21 O 4.372225 3.455396 3.815145 4.513531 5.138643 22 O 5.148692 4.716492 3.497392 4.615015 6.020531 23 O 4.379961 3.298654 5.000289 5.131541 4.776092 6 7 8 9 10 6 H 0.000000 7 C 3.692978 0.000000 8 H 3.699472 1.061717 0.000000 9 C 3.378611 1.359530 2.152531 0.000000 10 H 3.172786 2.169149 2.606373 1.062524 0.000000 11 H 2.409950 3.745782 4.341243 2.740068 2.602228 12 H 4.208907 2.675915 2.794601 3.680976 4.515211 13 C 3.456922 3.349538 4.177488 2.888058 3.508355 14 H 4.253784 3.578668 4.547209 2.902675 3.535026 15 H 3.793690 4.388747 5.151672 3.921192 4.430060 16 C 3.955583 3.005564 3.726772 3.213328 4.088181 17 H 4.887356 3.112196 3.938792 3.413627 4.411816 18 H 4.401482 4.009068 4.617287 4.260165 5.079294 19 C 4.605488 2.302244 3.296646 1.480306 2.187331 20 C 5.005419 1.482794 2.225791 2.308433 3.289628 21 O 5.352350 2.295456 3.276124 2.316534 3.273503 22 O 5.219310 3.450530 4.405478 2.408796 2.742818 23 O 5.941665 2.459497 2.849846 3.490670 4.435606 11 12 13 14 15 11 H 0.000000 12 H 4.845912 0.000000 13 C 2.213900 3.528758 0.000000 14 H 2.509459 4.206860 1.079389 0.000000 15 H 2.567201 4.181835 1.084924 1.726370 0.000000 16 C 3.525391 2.202876 1.560984 2.212718 2.160182 17 H 4.225968 2.487596 2.205040 2.381131 2.865573 18 H 4.147219 2.559749 2.152358 2.890756 2.224323 19 C 3.274921 4.300901 2.917357 2.406135 3.932621 20 C 4.671720 2.794892 3.673351 3.645812 4.710182 21 O 4.360111 3.746414 3.318949 2.898010 4.332094 22 O 3.424677 5.403123 3.370150 2.576768 4.217025 23 O 5.816104 2.906923 4.613843 4.628716 5.579376 16 17 18 19 20 16 C 0.000000 17 H 1.077232 0.000000 18 H 1.085770 1.731847 0.000000 19 C 3.335401 3.150453 4.388145 0.000000 20 C 3.011794 2.591948 3.989696 2.294697 0.000000 21 O 3.090142 2.507482 4.097611 1.426246 1.375744 22 O 4.138364 3.945792 5.110602 1.184059 3.423235 23 O 3.636091 3.048989 4.437681 3.435979 1.209655 21 22 23 21 O 0.000000 22 O 2.320559 0.000000 23 O 2.257173 4.501845 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 2.155123 1.067029 -0.525858 2 6 0 1.164405 1.413610 0.339135 3 6 0 1.649314 -1.225552 -0.140471 4 6 0 2.393782 -0.285256 -0.772494 5 1 0 2.531191 1.795507 -1.217887 6 1 0 2.954883 -0.555972 -1.645080 7 6 0 -0.483487 0.688475 -1.128311 8 1 0 -0.212817 1.334156 -1.926483 9 6 0 -0.385916 -0.667316 -1.153477 10 1 0 -0.117646 -1.269786 -1.986554 11 1 0 1.734104 -2.251842 -0.444420 12 1 0 0.828163 2.428614 0.424755 13 6 0 1.149723 -0.981752 1.272183 14 1 0 0.298187 -1.601637 1.508208 15 1 0 1.945359 -1.308078 1.933646 16 6 0 0.883087 0.532075 1.544035 17 1 0 -0.095967 0.702846 1.959631 18 1 0 1.595916 0.858683 2.295099 19 6 0 -1.363715 -1.220507 -0.189529 20 6 0 -1.541414 1.067120 -0.160791 21 8 0 -1.943350 -0.091892 0.461955 22 8 0 -1.659068 -2.349900 0.008545 23 8 0 -2.045930 2.134285 0.103569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966452 0.8812441 0.6744529 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.2493638652 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998848 -0.023403 -0.003408 -0.041747 Ang= -5.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.599086743 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0019 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 0.010445195 -0.010847264 -0.008518788 2 6 -0.001732080 -0.004853798 0.008605977 3 6 -0.003807633 0.005553480 0.010845851 4 6 -0.004675433 0.010999698 -0.006799180 5 1 -0.001728893 -0.001375150 0.002455512 6 1 -0.002496111 -0.000045174 0.001944580 7 6 0.002885040 0.004325135 -0.003548779 8 1 -0.000234578 -0.004995871 0.003381249 9 6 0.006225174 -0.001669819 -0.010426490 10 1 -0.005693194 -0.001291220 0.003163313 11 1 0.002202643 0.001030502 -0.001695658 12 1 -0.001120909 -0.001357094 -0.001794421 13 6 -0.001378149 -0.000324290 0.000340175 14 1 -0.000218496 -0.000793662 -0.000967134 15 1 -0.000118285 0.000039170 0.000175386 16 6 -0.001880690 -0.000301504 0.001915116 17 1 0.000993826 0.001205782 -0.002608800 18 1 0.001907928 -0.000212773 -0.000138575 19 6 -0.004896039 -0.021175633 -0.003945287 20 6 0.020529213 -0.027115793 -0.003312695 21 8 -0.003576415 0.027444694 0.002220057 22 8 0.012264766 0.005544736 0.007002009 23 8 -0.023896880 0.020215848 0.001706582 ------------------------------------------------------------------- Cartesian Forces: Max 0.027444694 RMS 0.008272437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030874089 RMS 0.003843018 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02896 -0.00590 0.00376 0.00843 0.01128 Eigenvalues --- 0.01517 0.01704 0.01810 0.02260 0.02372 Eigenvalues --- 0.02674 0.02797 0.02986 0.03181 0.03520 Eigenvalues --- 0.03658 0.04163 0.04494 0.04582 0.04723 Eigenvalues --- 0.05173 0.05368 0.05473 0.05886 0.06795 Eigenvalues --- 0.07497 0.08387 0.08906 0.09243 0.09781 Eigenvalues --- 0.09855 0.10856 0.11272 0.12439 0.12813 Eigenvalues --- 0.13965 0.16818 0.17222 0.20600 0.20991 Eigenvalues --- 0.23508 0.25280 0.27208 0.28146 0.28294 Eigenvalues --- 0.29019 0.29514 0.29692 0.29994 0.30052 Eigenvalues --- 0.30115 0.30240 0.30520 0.30685 0.30889 Eigenvalues --- 0.32010 0.33283 0.34786 0.36795 0.41679 Eigenvalues --- 0.69089 0.71713 0.97786 Eigenvectors required to have negative eigenvalues: R8 R4 D46 D33 D60 1 0.55192 0.55012 -0.14507 0.14424 0.14288 D73 D65 D54 D58 D45 1 -0.14103 0.14059 0.13010 -0.12925 -0.12750 RFO step: Lambda0=1.734799063D-03 Lambda=-9.64349157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11563496 RMS(Int)= 0.00487170 Iteration 2 RMS(Cart)= 0.00635636 RMS(Int)= 0.00160007 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00160002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00160002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57020 -0.00061 0.00000 0.01177 0.01113 2.58134 R2 2.63646 0.01449 0.00000 0.04780 0.04774 2.68421 R3 2.02740 0.00065 0.00000 -0.00020 -0.00020 2.02720 R4 4.38920 0.00247 0.00000 -0.07435 -0.07483 4.31437 R5 2.02705 0.00082 0.00000 0.00197 0.00197 2.02903 R6 2.87091 0.00104 0.00000 0.00280 0.00355 2.87446 R7 2.56185 0.00311 0.00000 0.03277 0.03335 2.59520 R8 4.42372 0.00398 0.00000 -0.08478 -0.08439 4.33934 R9 2.02901 0.00035 0.00000 -0.00013 -0.00013 2.02888 R10 2.86879 -0.00076 0.00000 0.00037 0.00016 2.86895 R11 2.02609 0.00119 0.00000 0.00249 0.00249 2.02858 R12 2.00635 0.00139 0.00000 0.00279 0.00279 2.00915 R13 2.56914 0.00111 0.00000 0.01214 0.01180 2.58094 R14 2.80207 -0.00111 0.00000 -0.00950 -0.00907 2.79301 R15 2.00788 0.00146 0.00000 0.00557 0.00557 2.01345 R16 2.79737 0.00330 0.00000 0.01469 0.01469 2.81207 R17 2.03975 -0.00063 0.00000 0.00159 0.00159 2.04134 R18 2.05021 0.00021 0.00000 -0.00160 -0.00160 2.04861 R19 2.94983 0.00195 0.00000 0.00743 0.00805 2.95788 R20 2.03567 0.00119 0.00000 0.00065 0.00065 2.03632 R21 2.05181 -0.00045 0.00000 -0.00328 -0.00328 2.04853 R22 2.69521 -0.01617 0.00000 -0.07358 -0.07432 2.62090 R23 2.23755 0.00744 0.00000 0.04598 0.04598 2.28353 R24 2.59978 0.01013 0.00000 0.05984 0.05942 2.65920 R25 2.28592 -0.03087 0.00000 -0.08443 -0.08443 2.20149 A1 2.07605 -0.00106 0.00000 -0.00666 -0.00800 2.06805 A2 2.08580 0.00117 0.00000 0.00972 0.01028 2.09607 A3 2.07619 0.00046 0.00000 0.00506 0.00516 2.08135 A4 1.60624 -0.00097 0.00000 -0.05988 -0.06097 1.54527 A5 2.11790 -0.00098 0.00000 -0.00385 -0.00441 2.11349 A6 2.08452 0.00074 0.00000 0.01006 0.01063 2.09515 A7 1.69456 0.00039 0.00000 -0.00222 0.00016 1.69472 A8 1.76048 -0.00114 0.00000 0.03127 0.02898 1.78946 A9 2.01276 0.00089 0.00000 0.00648 0.00610 2.01885 A10 1.68131 -0.00162 0.00000 0.00295 0.00180 1.68311 A11 2.08017 0.00029 0.00000 -0.00383 -0.00450 2.07567 A12 2.09804 0.00018 0.00000 -0.01404 -0.01366 2.08439 A13 1.74578 0.00015 0.00000 0.00249 0.00474 1.75052 A14 1.64914 -0.00035 0.00000 -0.00175 -0.00362 1.64552 A15 2.02964 0.00029 0.00000 0.01619 0.01680 2.04644 A16 2.08970 -0.00146 0.00000 -0.00566 -0.00556 2.08415 A17 2.06933 0.00076 0.00000 0.00095 0.00046 2.06979 A18 2.08482 0.00105 0.00000 0.00960 0.00951 2.09433 A19 1.67522 -0.00308 0.00000 0.01302 0.01555 1.69077 A20 1.84639 0.00120 0.00000 -0.01281 -0.01926 1.82713 A21 1.58502 0.00026 0.00000 -0.07333 -0.07098 1.51404 A22 2.18250 0.00271 0.00000 0.03362 0.03375 2.21625 A23 2.11428 -0.00040 0.00000 -0.02059 -0.02219 2.09209 A24 1.89435 -0.00157 0.00000 0.01436 0.01396 1.90831 A25 1.86732 0.00062 0.00000 -0.00257 -0.00898 1.85834 A26 1.55536 -0.00213 0.00000 -0.06048 -0.05748 1.49788 A27 1.77560 -0.00032 0.00000 0.09094 0.09394 1.86954 A28 2.21191 0.00142 0.00000 0.01960 0.01958 2.23150 A29 1.88937 -0.00218 0.00000 -0.02652 -0.02582 1.86355 A30 2.05493 0.00193 0.00000 -0.00056 -0.00057 2.05436 A31 1.95074 -0.00124 0.00000 -0.01716 -0.01673 1.93401 A32 1.85219 0.00016 0.00000 0.01587 0.01671 1.86890 A33 1.95413 0.00151 0.00000 0.00506 0.00280 1.95693 A34 1.84678 0.00049 0.00000 0.00612 0.00590 1.85268 A35 1.96504 -0.00079 0.00000 -0.01099 -0.01096 1.95408 A36 1.88681 -0.00008 0.00000 0.00377 0.00481 1.89162 A37 1.97466 0.00152 0.00000 0.00814 0.00719 1.98185 A38 1.96307 -0.00108 0.00000 -0.01466 -0.01410 1.94897 A39 1.82606 -0.00001 0.00000 0.01618 0.01600 1.84206 A40 1.95646 -0.00094 0.00000 -0.01674 -0.01764 1.93882 A41 1.87554 0.00020 0.00000 0.00605 0.00723 1.88277 A42 1.85681 0.00039 0.00000 0.00459 0.00458 1.86139 A43 1.84437 0.00555 0.00000 0.03228 0.03214 1.87652 A44 2.25254 0.01183 0.00000 0.05632 0.05632 2.30885 A45 2.18584 -0.01734 0.00000 -0.08814 -0.08812 2.09773 A46 1.86364 0.00027 0.00000 -0.01629 -0.01642 1.84722 A47 2.29889 -0.00562 0.00000 -0.01966 -0.02064 2.27825 A48 2.12052 0.00537 0.00000 0.03709 0.03579 2.15630 A49 1.91894 -0.00198 0.00000 -0.00413 -0.00388 1.91506 D1 -1.20833 -0.00043 0.00000 -0.01297 -0.00921 -1.21754 D2 -2.94614 -0.00016 0.00000 0.02753 0.02844 -2.91770 D3 0.60136 -0.00220 0.00000 -0.01020 -0.00996 0.59140 D4 1.61185 0.00164 0.00000 0.01602 0.01857 1.63042 D5 -0.12596 0.00191 0.00000 0.05652 0.05622 -0.06974 D6 -2.86163 -0.00013 0.00000 0.01879 0.01782 -2.84382 D7 -0.01173 0.00039 0.00000 -0.01233 -0.01215 -0.02388 D8 2.83076 0.00186 0.00000 0.00743 0.00625 2.83701 D9 -2.83370 -0.00180 0.00000 -0.04204 -0.04067 -2.87437 D10 0.00879 -0.00034 0.00000 -0.02227 -0.02227 -0.01348 D11 -1.02901 -0.00058 0.00000 0.13644 0.13576 -0.89325 D12 1.22294 0.00146 0.00000 0.17465 0.17274 1.39568 D13 3.13477 0.00004 0.00000 0.16581 0.16587 -2.98254 D14 1.09917 -0.00169 0.00000 0.12217 0.12221 1.22139 D15 -2.93206 0.00035 0.00000 0.16037 0.15919 -2.77287 D16 -1.02023 -0.00107 0.00000 0.15154 0.15233 -0.86790 D17 -3.13211 -0.00093 0.00000 0.13585 0.13595 -2.99616 D18 -0.88016 0.00111 0.00000 0.17406 0.17293 -0.70723 D19 1.03167 -0.00031 0.00000 0.16522 0.16606 1.19774 D20 -0.56726 0.00095 0.00000 0.05588 0.05526 -0.51200 D21 -2.80618 0.00188 0.00000 0.08486 0.08553 -2.72065 D22 1.46889 0.00195 0.00000 0.07712 0.07780 1.54669 D23 1.15386 -0.00067 0.00000 0.00669 0.00341 1.15727 D24 -1.08506 0.00026 0.00000 0.03567 0.03368 -1.05138 D25 -3.09317 0.00033 0.00000 0.02793 0.02594 -3.06722 D26 2.95664 -0.00055 0.00000 0.02276 0.02133 2.97797 D27 0.71772 0.00038 0.00000 0.05174 0.05159 0.76932 D28 -1.29039 0.00045 0.00000 0.04400 0.04386 -1.24653 D29 1.14299 0.00006 0.00000 -0.01683 -0.02012 1.12288 D30 -1.69683 -0.00137 0.00000 -0.03526 -0.03718 -1.73401 D31 2.97952 -0.00068 0.00000 -0.01312 -0.01466 2.96485 D32 0.13969 -0.00210 0.00000 -0.03155 -0.03173 0.10796 D33 -0.58417 0.00141 0.00000 -0.01369 -0.01420 -0.59837 D34 2.85919 -0.00002 0.00000 -0.03212 -0.03126 2.82793 D35 -0.77979 -0.00199 0.00000 0.15276 0.15140 -0.62839 D36 1.46069 -0.00113 0.00000 0.15031 0.15052 1.61121 D37 -2.75988 0.00033 0.00000 0.14452 0.14266 -2.61722 D38 -2.89492 -0.00188 0.00000 0.15535 0.15446 -2.74046 D39 -0.65444 -0.00102 0.00000 0.15291 0.15358 -0.50086 D40 1.40818 0.00044 0.00000 0.14711 0.14572 1.55390 D41 1.33378 -0.00212 0.00000 0.13861 0.13714 1.47092 D42 -2.70892 -0.00127 0.00000 0.13617 0.13625 -2.57266 D43 -0.64631 0.00020 0.00000 0.13037 0.12840 -0.51791 D44 2.76695 -0.00158 0.00000 0.04124 0.04031 2.80725 D45 -1.51104 -0.00153 0.00000 0.04899 0.04828 -1.46276 D46 0.54384 -0.00072 0.00000 0.06591 0.06603 0.60987 D47 1.02154 0.00049 0.00000 0.04140 0.04280 1.06434 D48 3.02674 0.00054 0.00000 0.04915 0.05077 3.07751 D49 -1.20156 0.00135 0.00000 0.06607 0.06852 -1.13304 D50 -0.78499 0.00045 0.00000 0.03627 0.03596 -0.74903 D51 1.22021 0.00050 0.00000 0.04402 0.04393 1.26414 D52 -3.00810 0.00130 0.00000 0.06094 0.06168 -2.94641 D53 -0.23350 0.00054 0.00000 -0.17607 -0.17631 -0.40982 D54 -2.01370 0.00219 0.00000 -0.10250 -0.10096 -2.11465 D55 1.66797 -0.00049 0.00000 -0.08515 -0.08487 1.58310 D56 1.67431 -0.00109 0.00000 -0.15110 -0.15334 1.52097 D57 -0.10588 0.00056 0.00000 -0.07754 -0.07799 -0.18387 D58 -2.70740 -0.00212 0.00000 -0.06019 -0.06190 -2.76930 D59 -1.91495 0.00032 0.00000 -0.09510 -0.09550 -2.01045 D60 2.58804 0.00197 0.00000 -0.02154 -0.02015 2.56789 D61 -0.01347 -0.00072 0.00000 -0.00418 -0.00406 -0.01753 D62 -1.76016 -0.00136 0.00000 0.03947 0.04483 -1.71533 D63 1.39973 -0.00258 0.00000 -0.03582 -0.03028 1.36945 D64 2.82147 0.00213 0.00000 0.07097 0.06978 2.89125 D65 -0.30183 0.00091 0.00000 -0.00432 -0.00533 -0.30716 D66 0.10675 -0.00018 0.00000 0.00153 0.00056 0.10731 D67 -3.01654 -0.00140 0.00000 -0.07376 -0.07456 -3.09110 D68 1.88286 0.00011 0.00000 0.02733 0.02196 1.90481 D69 -1.28938 0.00117 0.00000 0.04212 0.03825 -1.25113 D70 -0.08071 0.00034 0.00000 -0.00051 0.00021 -0.08050 D71 3.03024 0.00141 0.00000 0.01427 0.01651 3.04674 D72 -2.73799 -0.00204 0.00000 0.00687 0.00611 -2.73188 D73 0.37296 -0.00097 0.00000 0.02166 0.02241 0.39537 D74 0.01227 -0.00036 0.00000 -0.08241 -0.08284 -0.07058 D75 2.25460 -0.00137 0.00000 -0.11027 -0.11120 2.14340 D76 -1.99449 -0.00130 0.00000 -0.11028 -0.11108 -2.10556 D77 -2.20315 0.00073 0.00000 -0.05431 -0.05383 -2.25698 D78 0.03919 -0.00028 0.00000 -0.08217 -0.08219 -0.04300 D79 2.07329 -0.00021 0.00000 -0.08219 -0.08206 1.99122 D80 2.04635 0.00064 0.00000 -0.05789 -0.05775 1.98860 D81 -1.99450 -0.00037 0.00000 -0.08575 -0.08611 -2.08061 D82 0.03960 -0.00030 0.00000 -0.08576 -0.08598 -0.04639 D83 0.15103 -0.00071 0.00000 0.00159 0.00021 0.15124 D84 -2.96143 -0.00236 0.00000 -0.01561 -0.01664 -2.97808 D85 -0.15953 0.00041 0.00000 -0.00125 0.00021 -0.15932 D86 2.96604 0.00134 0.00000 0.06401 0.06803 3.03408 Item Value Threshold Converged? Maximum Force 0.030874 0.000450 NO RMS Force 0.003843 0.000300 NO Maximum Displacement 0.510687 0.001800 NO RMS Displacement 0.115675 0.001200 NO Predicted change in Energy=-7.024408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924969 -0.053092 -0.128745 2 6 0 0.393237 -0.070414 0.228952 3 6 0 -0.913270 2.343987 0.142259 4 6 0 -1.594804 1.198111 -0.187115 5 1 0 -1.362377 -0.904927 -0.612313 6 1 0 -2.520202 1.260658 -0.727560 7 6 0 0.887639 0.920482 -1.767567 8 1 0 0.357140 0.235873 -2.384225 9 6 0 0.605683 2.243165 -1.576902 10 1 0 -0.083645 2.849346 -2.117827 11 1 0 -1.368562 3.295155 -0.059444 12 1 0 0.993283 -0.950311 0.092611 13 6 0 0.144073 2.296205 1.230660 14 1 0 0.810551 3.143018 1.155709 15 1 0 -0.370416 2.400409 2.179170 16 6 0 0.921916 0.937936 1.237646 17 1 0 1.981441 1.097355 1.122935 18 1 0 0.780353 0.478428 2.209216 19 6 0 1.858436 2.883834 -1.092612 20 6 0 2.308003 0.671204 -1.443689 21 8 0 2.800296 1.880650 -0.919219 22 8 0 2.147783 4.034878 -0.865492 23 8 0 2.942007 -0.303238 -1.519043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365985 0.000000 3 C 2.412378 2.746599 0.000000 4 C 1.420421 2.394697 1.373320 0.000000 5 H 1.072747 2.118093 3.365489 2.158144 0.000000 6 H 2.151578 3.342872 2.124245 1.073478 2.458374 7 C 2.630424 2.283067 2.986147 2.955914 3.119183 8 H 2.610458 2.631313 3.527209 3.092454 2.719896 9 C 3.116544 2.942599 2.296278 2.804601 3.835906 10 H 3.617792 3.776213 2.460010 2.955981 4.242204 11 H 3.378215 3.809746 1.073636 2.113073 4.236318 12 H 2.129246 1.073714 3.806548 3.375227 2.459291 13 C 2.917195 2.581935 1.518181 2.497917 3.989133 14 H 3.857067 3.370338 2.153390 3.372176 4.922740 15 H 3.413747 3.239056 2.108763 2.923004 4.438649 16 C 2.502028 1.521097 2.558272 2.903707 3.469364 17 H 3.367113 2.164551 3.300782 3.809975 4.266302 18 H 2.942226 2.091060 3.258984 3.449886 3.803417 19 C 4.159558 3.552594 3.081995 3.947968 4.995902 20 C 3.564518 2.648406 3.961064 4.133825 4.080082 21 O 4.271043 3.304373 3.889985 4.507631 5.018115 22 O 5.166827 4.596701 3.639329 4.744934 6.065229 23 O 4.116917 3.099342 4.962951 4.960920 4.439810 6 7 8 9 10 6 H 0.000000 7 C 3.579206 0.000000 8 H 3.474740 1.063196 0.000000 9 C 3.384946 1.365775 2.177789 0.000000 10 H 3.223908 2.187827 2.663737 1.065471 0.000000 11 H 2.431425 3.694211 4.212108 2.703147 2.467123 12 H 4.231506 2.640320 2.818941 3.624333 4.525837 13 C 3.464872 3.381548 4.166264 2.845751 3.401497 14 H 4.264257 3.673030 4.603064 2.884244 3.406151 15 H 3.790737 4.398820 5.102854 3.884014 4.329892 16 C 3.976727 3.005460 3.732267 3.118542 3.990468 17 H 4.869885 3.095592 3.959883 3.239553 4.223338 18 H 4.486668 4.002715 4.619268 4.180848 5.009095 19 C 4.684062 2.291891 3.306638 1.488081 2.196346 20 C 4.916489 1.477996 2.209070 2.320927 3.304352 21 O 5.359927 2.302146 3.289460 2.319546 3.269885 22 O 5.431888 3.478673 4.466026 2.468686 2.820124 23 O 5.736545 2.404097 2.778619 3.456288 4.410430 11 12 13 14 15 11 H 0.000000 12 H 4.860598 0.000000 13 C 2.224934 3.543470 0.000000 14 H 2.499655 4.233073 1.080232 0.000000 15 H 2.609264 4.176209 1.084079 1.730208 0.000000 16 C 3.533442 2.209452 1.565242 2.209412 2.166890 17 H 4.177423 2.496189 2.196535 2.357285 2.888738 18 H 4.206970 2.562548 2.160263 2.865454 2.240353 19 C 3.413230 4.105352 2.946513 2.494030 3.988237 20 C 4.724234 2.591914 3.804650 3.887042 4.825887 21 O 4.485467 3.507625 3.442410 3.139743 4.463583 22 O 3.682606 5.206048 3.381078 2.582413 4.275837 23 O 5.801712 2.610298 4.705996 4.855315 5.653196 16 17 18 19 20 16 C 0.000000 17 H 1.077574 0.000000 18 H 1.084036 1.733692 0.000000 19 C 3.177057 2.848734 4.224962 0.000000 20 C 3.030172 2.622176 3.964164 2.284972 0.000000 21 O 3.011492 2.335480 3.979133 1.386919 1.407189 22 O 3.939161 3.551134 4.896124 1.208390 3.416765 23 O 3.636016 3.140763 4.379916 3.393140 1.164979 21 22 23 21 O 0.000000 22 O 2.251524 0.000000 23 O 2.269192 4.458382 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 2.036548 1.224311 -0.348210 2 6 0 1.017796 1.338434 0.554584 3 6 0 1.726071 -1.167809 -0.317713 4 6 0 2.391482 -0.071539 -0.809066 5 1 0 2.368760 2.084732 -0.896021 6 1 0 2.975715 -0.155723 -1.705692 7 6 0 -0.436881 0.736974 -1.099066 8 1 0 -0.106985 1.443425 -1.821895 9 6 0 -0.334214 -0.622938 -1.172836 10 1 0 -0.054240 -1.212794 -2.014805 11 1 0 1.881456 -2.121993 -0.784709 12 1 0 0.578487 2.292523 0.777256 13 6 0 1.253371 -1.168659 1.125002 14 1 0 0.482270 -1.909991 1.275779 15 1 0 2.093804 -1.479321 1.735239 16 6 0 0.799147 0.252805 1.597339 17 1 0 -0.219579 0.237566 1.948238 18 1 0 1.415006 0.534746 2.443721 19 6 0 -1.355045 -1.181608 -0.245378 20 6 0 -1.520698 1.095767 -0.160408 21 8 0 -1.946310 -0.115423 0.415833 22 8 0 -1.715603 -2.312498 -0.018902 23 8 0 -1.948107 2.136972 0.140243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024753 0.9001364 0.6851263 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0199476780 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998997 -0.044091 0.004556 -0.006411 Ang= -5.13 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.595795685 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0019 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 -0.001774124 0.012721272 -0.001090076 2 6 -0.008307668 -0.003208803 0.005680918 3 6 -0.010013629 -0.013475363 0.006229029 4 6 0.008944577 0.000659093 0.001357384 5 1 -0.000957991 -0.000388775 0.001089968 6 1 -0.000516925 -0.000078583 0.001382821 7 6 0.004016283 0.007386569 -0.001941105 8 1 -0.000301791 -0.000673104 0.001501900 9 6 0.008303748 0.004651038 -0.012284408 10 1 -0.002552935 -0.003635587 0.001673901 11 1 0.001944915 0.000889088 0.000078467 12 1 -0.002384086 -0.001168355 0.000344258 13 6 0.000168778 0.000521046 -0.001265151 14 1 0.000796528 -0.001300739 -0.000612123 15 1 -0.001499150 -0.000375916 -0.000086831 16 6 -0.000118068 0.002190273 -0.001420821 17 1 0.000097794 -0.000177542 -0.001075679 18 1 0.000539388 -0.000961210 -0.000057803 19 6 0.009234090 0.029394655 0.008343290 20 6 -0.028527840 0.044366742 0.008532678 21 8 0.003713378 -0.010636282 -0.007013115 22 8 -0.014516911 -0.025060809 -0.005146073 23 8 0.033711640 -0.041638706 -0.004221429 ------------------------------------------------------------------- Cartesian Forces: Max 0.044366742 RMS 0.011330247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053448098 RMS 0.005333858 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02674 -0.00610 0.00419 0.00847 0.01073 Eigenvalues --- 0.01595 0.01749 0.01825 0.02240 0.02338 Eigenvalues --- 0.02703 0.02794 0.02978 0.03167 0.03519 Eigenvalues --- 0.03661 0.04112 0.04467 0.04573 0.04710 Eigenvalues --- 0.05159 0.05432 0.05468 0.05924 0.06880 Eigenvalues --- 0.07396 0.08300 0.08878 0.09223 0.09774 Eigenvalues --- 0.09788 0.10822 0.11236 0.12430 0.12776 Eigenvalues --- 0.13860 0.16690 0.17122 0.20518 0.20925 Eigenvalues --- 0.23834 0.25283 0.27230 0.28118 0.28596 Eigenvalues --- 0.29036 0.29574 0.29691 0.29994 0.30052 Eigenvalues --- 0.30113 0.30257 0.30604 0.30703 0.30886 Eigenvalues --- 0.32084 0.33279 0.34940 0.36741 0.41738 Eigenvalues --- 0.70665 0.73071 0.97823 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D65 D33 1 -0.54737 -0.52831 0.15750 -0.14775 -0.14091 D20 D3 D73 D60 D22 1 -0.13914 0.13141 0.13091 -0.12860 -0.12032 RFO step: Lambda0=3.533227338D-03 Lambda=-1.20273626D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12329002 RMS(Int)= 0.00527248 Iteration 2 RMS(Cart)= 0.00705678 RMS(Int)= 0.00201621 Iteration 3 RMS(Cart)= 0.00001498 RMS(Int)= 0.00201619 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00201619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58134 -0.00200 0.00000 0.01272 0.01416 2.59549 R2 2.68421 -0.00968 0.00000 -0.03074 -0.02930 2.65491 R3 2.02720 0.00021 0.00000 0.00068 0.00068 2.02787 R4 4.31437 0.00751 0.00000 -0.10685 -0.10747 4.20691 R5 2.02903 -0.00042 0.00000 -0.00027 -0.00027 2.02875 R6 2.87446 -0.00236 0.00000 0.00033 -0.00047 2.87399 R7 2.59520 -0.00989 0.00000 -0.00311 -0.00315 2.59205 R8 4.33934 0.00751 0.00000 -0.02950 -0.03000 4.30934 R9 2.02888 -0.00005 0.00000 0.00025 0.00025 2.02912 R10 2.86895 -0.00281 0.00000 -0.00490 -0.00406 2.86488 R11 2.02858 -0.00026 0.00000 -0.00013 -0.00013 2.02844 R12 2.00915 -0.00029 0.00000 0.00067 0.00067 2.00981 R13 2.58094 -0.00308 0.00000 0.00876 0.00808 2.58902 R14 2.79301 0.00588 0.00000 0.00845 0.00925 2.80226 R15 2.01345 -0.00127 0.00000 -0.00071 -0.00071 2.01274 R16 2.81207 -0.00293 0.00000 -0.01607 -0.01658 2.79549 R17 2.04134 -0.00049 0.00000 -0.00231 -0.00231 2.03903 R18 2.04861 0.00060 0.00000 0.00165 0.00165 2.05027 R19 2.95788 -0.00329 0.00000 -0.00667 -0.00663 2.95125 R20 2.03632 0.00018 0.00000 0.00272 0.00272 2.03904 R21 2.04853 0.00029 0.00000 0.00064 0.00064 2.04917 R22 2.62090 0.00659 0.00000 0.03907 0.03831 2.65921 R23 2.28353 -0.02831 0.00000 -0.01909 -0.01909 2.26443 R24 2.65920 -0.00443 0.00000 -0.03211 -0.03210 2.62710 R25 2.20149 0.05345 0.00000 0.03693 0.03693 2.23842 A1 2.06805 0.00085 0.00000 0.00095 0.00075 2.06880 A2 2.09607 0.00016 0.00000 -0.00086 -0.00063 2.09544 A3 2.08135 -0.00070 0.00000 0.00075 0.00035 2.08171 A4 1.54527 0.00192 0.00000 0.06431 0.06286 1.60813 A5 2.11349 0.00083 0.00000 -0.00642 -0.00685 2.10664 A6 2.09515 -0.00109 0.00000 -0.01911 -0.01926 2.07589 A7 1.69472 -0.00053 0.00000 -0.01271 -0.00953 1.68520 A8 1.78946 -0.00099 0.00000 -0.00685 -0.00884 1.78062 A9 2.01885 0.00012 0.00000 0.00878 0.00842 2.02728 A10 1.68311 0.00192 0.00000 -0.00670 -0.00949 1.67363 A11 2.07567 -0.00030 0.00000 0.00257 0.00315 2.07882 A12 2.08439 0.00101 0.00000 0.00333 0.00357 2.08796 A13 1.75052 -0.00153 0.00000 -0.01562 -0.01248 1.73804 A14 1.64552 -0.00032 0.00000 0.03147 0.03025 1.67577 A15 2.04644 -0.00073 0.00000 -0.00950 -0.00999 2.03645 A16 2.08415 0.00147 0.00000 -0.00199 -0.00368 2.08046 A17 2.06979 -0.00068 0.00000 0.00845 0.00896 2.07875 A18 2.09433 -0.00058 0.00000 -0.00692 -0.00613 2.08819 A19 1.69077 -0.00171 0.00000 -0.05069 -0.04827 1.64250 A20 1.82713 -0.00095 0.00000 0.05572 0.04721 1.87434 A21 1.51404 0.00423 0.00000 0.06561 0.07089 1.58493 A22 2.21625 -0.00115 0.00000 -0.00631 -0.00517 2.21108 A23 2.09209 0.00061 0.00000 -0.00618 -0.00661 2.08549 A24 1.90831 0.00029 0.00000 -0.01058 -0.01279 1.89552 A25 1.85834 -0.00126 0.00000 0.01271 0.00421 1.86255 A26 1.49788 -0.00059 0.00000 0.04787 0.05337 1.55125 A27 1.86954 0.00009 0.00000 -0.09405 -0.09237 1.77717 A28 2.23150 -0.00060 0.00000 -0.01107 -0.01277 2.21873 A29 1.86355 0.00127 0.00000 0.01135 0.01376 1.87731 A30 2.05436 0.00025 0.00000 0.01105 0.01075 2.06511 A31 1.93401 0.00102 0.00000 0.00582 0.00616 1.94017 A32 1.86890 -0.00074 0.00000 -0.00905 -0.00916 1.85974 A33 1.95693 -0.00084 0.00000 -0.00010 -0.00039 1.95654 A34 1.85268 0.00050 0.00000 0.00191 0.00186 1.85454 A35 1.95408 0.00003 0.00000 0.00178 0.00053 1.95461 A36 1.89162 0.00005 0.00000 -0.00097 0.00046 1.89209 A37 1.98185 -0.00101 0.00000 -0.00474 -0.00692 1.97493 A38 1.94897 -0.00042 0.00000 0.00101 0.00166 1.95062 A39 1.84206 0.00003 0.00000 -0.00299 -0.00224 1.83982 A40 1.93882 0.00162 0.00000 0.00621 0.00597 1.94478 A41 1.88277 -0.00020 0.00000 0.00093 0.00250 1.88528 A42 1.86139 -0.00006 0.00000 -0.00070 -0.00106 1.86033 A43 1.87652 -0.00053 0.00000 -0.01132 -0.01241 1.86411 A44 2.30885 -0.00845 0.00000 -0.00936 -0.00889 2.29996 A45 2.09773 0.00897 0.00000 0.02093 0.02136 2.11909 A46 1.84722 -0.00094 0.00000 0.01024 0.01113 1.85834 A47 2.27825 0.00596 0.00000 0.00263 0.00222 2.28047 A48 2.15630 -0.00493 0.00000 -0.01222 -0.01280 2.14350 A49 1.91506 0.00025 0.00000 0.00215 0.00237 1.91743 D1 -1.21754 -0.00036 0.00000 0.00453 0.00883 -1.20871 D2 -2.91770 -0.00094 0.00000 -0.01917 -0.01746 -2.93516 D3 0.59140 -0.00050 0.00000 0.03227 0.03249 0.62389 D4 1.63042 0.00069 0.00000 0.00787 0.01072 1.64114 D5 -0.06974 0.00011 0.00000 -0.01583 -0.01558 -0.08532 D6 -2.84382 0.00055 0.00000 0.03562 0.03437 -2.80945 D7 -0.02388 0.00020 0.00000 0.01964 0.01993 -0.00395 D8 2.83701 0.00091 0.00000 0.01673 0.01559 2.85260 D9 -2.87437 -0.00099 0.00000 0.01661 0.01823 -2.85614 D10 -0.01348 -0.00027 0.00000 0.01369 0.01390 0.00041 D11 -0.89325 -0.00141 0.00000 -0.17806 -0.17796 -1.07121 D12 1.39568 -0.00382 0.00000 -0.18633 -0.18830 1.20738 D13 -2.98254 -0.00246 0.00000 -0.17865 -0.17684 3.12380 D14 1.22139 -0.00035 0.00000 -0.17675 -0.17662 1.04477 D15 -2.77287 -0.00276 0.00000 -0.18501 -0.18696 -2.95983 D16 -0.86790 -0.00140 0.00000 -0.17733 -0.17550 -1.04340 D17 -2.99616 -0.00065 0.00000 -0.17332 -0.17296 3.11407 D18 -0.70723 -0.00306 0.00000 -0.18159 -0.18330 -0.89053 D19 1.19774 -0.00171 0.00000 -0.17391 -0.17184 1.02590 D20 -0.51200 0.00112 0.00000 -0.08283 -0.08315 -0.59515 D21 -2.72065 0.00009 0.00000 -0.08826 -0.08699 -2.80764 D22 1.54669 0.00035 0.00000 -0.08621 -0.08527 1.46141 D23 1.15727 0.00250 0.00000 -0.01587 -0.01956 1.13772 D24 -1.05138 0.00147 0.00000 -0.02129 -0.02341 -1.07478 D25 -3.06722 0.00173 0.00000 -0.01925 -0.02169 -3.08891 D26 2.97797 0.00137 0.00000 -0.03136 -0.03264 2.94532 D27 0.76932 0.00034 0.00000 -0.03679 -0.03649 0.73283 D28 -1.24653 0.00060 0.00000 -0.03474 -0.03477 -1.28130 D29 1.12288 0.00057 0.00000 0.01296 0.00953 1.13241 D30 -1.73401 -0.00014 0.00000 0.01340 0.01143 -1.72258 D31 2.96485 -0.00015 0.00000 -0.00874 -0.01001 2.95485 D32 0.10796 -0.00086 0.00000 -0.00830 -0.00811 0.09986 D33 -0.59837 -0.00039 0.00000 -0.02044 -0.02089 -0.61926 D34 2.82793 -0.00110 0.00000 -0.02000 -0.01899 2.80894 D35 -0.62839 -0.00064 0.00000 -0.18850 -0.18694 -0.81533 D36 1.61121 -0.00163 0.00000 -0.18307 -0.18135 1.42986 D37 -2.61722 -0.00154 0.00000 -0.16413 -0.16384 -2.78106 D38 -2.74046 -0.00049 0.00000 -0.18554 -0.18478 -2.92524 D39 -0.50086 -0.00149 0.00000 -0.18012 -0.17919 -0.68005 D40 1.55390 -0.00140 0.00000 -0.16117 -0.16169 1.39221 D41 1.47092 0.00062 0.00000 -0.18065 -0.17950 1.29143 D42 -2.57266 -0.00037 0.00000 -0.17522 -0.17391 -2.74657 D43 -0.51791 -0.00028 0.00000 -0.15627 -0.15640 -0.67431 D44 2.80725 -0.00004 0.00000 -0.02790 -0.02896 2.77829 D45 -1.46276 0.00067 0.00000 -0.02773 -0.02877 -1.49153 D46 0.60987 -0.00023 0.00000 -0.03470 -0.03418 0.57570 D47 1.06434 -0.00226 0.00000 -0.03913 -0.03648 1.02786 D48 3.07751 -0.00155 0.00000 -0.03896 -0.03629 3.04122 D49 -1.13304 -0.00245 0.00000 -0.04593 -0.04170 -1.17474 D50 -0.74903 -0.00018 0.00000 -0.03661 -0.03656 -0.78559 D51 1.26414 0.00053 0.00000 -0.03644 -0.03637 1.22777 D52 -2.94641 -0.00037 0.00000 -0.04341 -0.04178 -2.98819 D53 -0.40982 0.00265 0.00000 0.19458 0.19820 -0.21162 D54 -2.11465 0.00471 0.00000 0.12494 0.12911 -1.98555 D55 1.58310 0.00275 0.00000 0.09837 0.10124 1.68434 D56 1.52097 -0.00120 0.00000 0.17177 0.17130 1.69226 D57 -0.18387 0.00086 0.00000 0.10212 0.10220 -0.08167 D58 -2.76930 -0.00110 0.00000 0.07556 0.07433 -2.69496 D59 -2.01045 -0.00171 0.00000 0.10567 0.10667 -1.90379 D60 2.56789 0.00035 0.00000 0.03603 0.03758 2.60547 D61 -0.01753 -0.00161 0.00000 0.00946 0.00971 -0.00782 D62 -1.71533 -0.00019 0.00000 -0.09360 -0.08748 -1.80281 D63 1.36945 0.00148 0.00000 -0.08084 -0.07563 1.29382 D64 2.89125 -0.00064 0.00000 -0.07262 -0.07210 2.81915 D65 -0.30716 0.00102 0.00000 -0.05985 -0.06025 -0.36741 D66 0.10731 0.00028 0.00000 -0.01205 -0.01341 0.09390 D67 -3.09110 0.00194 0.00000 0.00071 -0.00156 -3.09266 D68 1.90481 0.00198 0.00000 -0.02423 -0.03025 1.87456 D69 -1.25113 0.00082 0.00000 -0.00300 -0.00810 -1.25923 D70 -0.08050 0.00279 0.00000 -0.00039 0.00042 -0.08008 D71 3.04674 0.00163 0.00000 0.02084 0.02257 3.06931 D72 -2.73188 0.00143 0.00000 -0.01552 -0.01567 -2.74755 D73 0.39537 0.00026 0.00000 0.00572 0.00647 0.40184 D74 -0.07058 0.00053 0.00000 0.08222 0.08250 0.01192 D75 2.14340 0.00050 0.00000 0.08493 0.08411 2.22751 D76 -2.10556 0.00121 0.00000 0.08806 0.08765 -2.01792 D77 -2.25698 -0.00019 0.00000 0.07315 0.07417 -2.18281 D78 -0.04300 -0.00022 0.00000 0.07586 0.07577 0.03278 D79 1.99122 0.00048 0.00000 0.07899 0.07932 2.07054 D80 1.98860 -0.00085 0.00000 0.07040 0.07131 2.05990 D81 -2.08061 -0.00088 0.00000 0.07311 0.07291 -2.00770 D82 -0.04639 -0.00017 0.00000 0.07624 0.07645 0.03006 D83 0.15124 -0.00251 0.00000 -0.00709 -0.00892 0.14232 D84 -2.97808 -0.00136 0.00000 -0.02501 -0.02802 -3.00609 D85 -0.15932 0.00173 0.00000 0.01142 0.01327 -0.14605 D86 3.03408 -0.00022 0.00000 -0.00075 0.00204 3.03612 Item Value Threshold Converged? Maximum Force 0.053448 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.474967 0.001800 NO RMS Displacement 0.123059 0.001200 NO Predicted change in Energy=-6.874170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999558 -0.010613 -0.143802 2 6 0 0.331592 -0.108477 0.180080 3 6 0 -0.835684 2.359537 0.158078 4 6 0 -1.595438 1.261614 -0.156207 5 1 0 -1.495080 -0.826922 -0.633347 6 1 0 -2.536530 1.392504 -0.655621 7 6 0 0.951114 0.883914 -1.713941 8 1 0 0.526185 0.133084 -2.335892 9 6 0 0.564745 2.195938 -1.634206 10 1 0 -0.171236 2.686523 -2.227575 11 1 0 -1.236857 3.339958 -0.017449 12 1 0 0.868764 -1.024116 0.020069 13 6 0 0.245093 2.245497 1.215086 14 1 0 0.977434 3.030888 1.109739 15 1 0 -0.239772 2.408667 2.171855 16 6 0 0.904122 0.829716 1.231260 17 1 0 1.979240 0.894599 1.166583 18 1 0 0.678788 0.365723 2.185097 19 6 0 1.734064 2.978641 -1.177675 20 6 0 2.378187 0.786363 -1.322903 21 8 0 2.758846 2.054961 -0.900508 22 8 0 1.896442 4.156054 -1.025278 23 8 0 3.109139 -0.145345 -1.296040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373476 0.000000 3 C 2.394911 2.730221 0.000000 4 C 1.404916 2.388238 1.371654 0.000000 5 H 1.073105 2.124748 3.348831 2.144695 0.000000 6 H 2.143124 3.343271 2.118994 1.073406 2.451727 7 C 2.659067 2.226199 2.979021 3.009007 3.174666 8 H 2.674658 2.535020 3.609940 3.244363 2.811722 9 C 3.088238 2.942162 2.280405 2.779179 3.792397 10 H 3.507531 3.723125 2.497950 2.889513 4.079022 11 H 3.361339 3.793514 1.073767 2.113610 4.220058 12 H 2.131822 1.073570 3.791213 3.365698 2.460405 13 C 2.913034 2.572919 1.516031 2.497203 3.985556 14 H 3.838045 3.337213 2.154941 3.369365 4.902486 15 H 3.434015 3.260313 2.100672 2.928043 4.462509 16 C 2.494183 1.520848 2.553233 2.891263 3.460835 17 H 3.377833 2.166586 3.329704 3.829203 4.274842 18 H 2.895211 2.089380 3.221448 3.384735 3.753895 19 C 4.180576 3.652495 2.961609 3.882932 5.020554 20 C 3.665325 2.692257 3.872615 4.168541 4.252101 21 O 4.354859 3.426324 3.759524 4.488115 5.145144 22 O 5.150236 4.699773 3.477401 4.618040 6.040370 23 O 4.269331 3.145641 4.893927 5.041012 4.701333 6 7 8 9 10 6 H 0.000000 7 C 3.679995 0.000000 8 H 3.713445 1.063548 0.000000 9 C 3.349782 1.370053 2.179270 0.000000 10 H 3.120920 2.184694 2.649185 1.065095 0.000000 11 H 2.426724 3.701007 4.332151 2.677397 2.539130 12 H 4.229968 2.579564 2.647078 3.632877 4.461205 13 C 3.458984 3.306293 4.141346 2.867595 3.495676 14 H 4.260134 3.547302 4.524739 2.897704 3.546223 15 H 3.781839 4.340794 5.107323 3.895973 4.408729 16 C 3.964233 2.946074 3.654135 3.192591 4.070340 17 H 4.894948 3.058524 3.867635 3.396866 4.399528 18 H 4.411602 3.942738 4.529542 4.236717 5.057700 19 C 4.585449 2.299668 3.301156 1.479308 2.194946 20 C 4.996710 1.482890 2.209713 2.317840 3.305842 21 O 5.342268 2.302372 3.276998 2.317815 3.278011 22 O 5.236898 3.474881 4.447426 2.446685 2.807192 23 O 5.886314 2.427156 2.798296 3.474176 4.432617 11 12 13 14 15 11 H 0.000000 12 H 4.845636 0.000000 13 C 2.216566 3.536580 0.000000 14 H 2.503830 4.200267 1.079009 0.000000 15 H 2.579639 4.200361 1.084954 1.731139 0.000000 16 C 3.527660 2.214707 1.561735 2.205742 2.164786 17 H 4.210106 2.495820 2.198760 2.360207 2.868273 18 H 4.167371 2.579746 2.159297 2.889409 2.239988 19 C 3.209836 4.266778 2.912017 2.409871 3.929408 20 C 4.614499 2.712889 3.622230 3.594126 4.658209 21 O 4.289132 3.728349 3.291048 2.857788 4.307694 22 O 3.391061 5.383589 3.375857 2.582416 4.223557 23 O 5.715751 2.742930 4.497181 4.518893 5.455683 16 17 18 19 20 16 C 0.000000 17 H 1.079014 0.000000 18 H 1.084375 1.734433 0.000000 19 C 3.333114 3.146250 4.387389 0.000000 20 C 2.949321 2.523571 3.920581 2.289556 0.000000 21 O 3.079880 2.495413 4.086700 1.407191 1.390201 22 O 4.140191 3.930419 5.114274 1.198287 3.416939 23 O 3.492863 2.902183 4.276226 3.415279 1.184522 21 22 23 21 O 0.000000 22 O 2.274621 0.000000 23 O 2.262851 4.477273 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 2.177579 0.976829 -0.528727 2 6 0 1.166535 1.375580 0.311049 3 6 0 1.556844 -1.295603 -0.097058 4 6 0 2.373226 -0.398619 -0.737663 5 1 0 2.619399 1.679027 -1.209365 6 1 0 2.962139 -0.720897 -1.575231 7 6 0 -0.400373 0.703542 -1.120427 8 1 0 -0.091042 1.369234 -1.890039 9 6 0 -0.361049 -0.665441 -1.157638 10 1 0 -0.081451 -1.278314 -1.982646 11 1 0 1.589041 -2.329473 -0.385241 12 1 0 0.861831 2.404175 0.352271 13 6 0 1.068433 -0.995018 1.306314 14 1 0 0.184148 -1.566709 1.541837 15 1 0 1.842562 -1.340142 1.983616 16 6 0 0.855262 0.534457 1.539299 17 1 0 -0.130765 0.740638 1.925966 18 1 0 1.559277 0.859613 2.297261 19 6 0 -1.398963 -1.167162 -0.230620 20 6 0 -1.468275 1.120785 -0.179971 21 8 0 -1.951200 -0.042086 0.409244 22 8 0 -1.777371 -2.276300 0.019405 23 8 0 -1.862736 2.199230 0.110628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2016422 0.9044345 0.6878988 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7460637348 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998398 0.048803 0.002449 0.028538 Ang= 6.49 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601552024 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0020 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 -0.000561283 0.007219793 -0.001705757 2 6 -0.004622720 0.000449167 -0.000441847 3 6 -0.001689992 -0.002710414 0.001468628 4 6 0.003539294 -0.003344101 -0.002543650 5 1 -0.000743373 -0.000493872 0.001425965 6 1 -0.000651228 -0.000701998 0.001404437 7 6 0.003615495 -0.003514211 0.001834590 8 1 -0.000165301 0.000008741 0.000265989 9 6 -0.001060617 0.005813863 -0.004115225 10 1 -0.001146371 -0.002313431 0.000923125 11 1 0.001505396 0.000679243 0.000017897 12 1 -0.001002977 -0.000679212 0.000826437 13 6 -0.000068568 -0.000266255 0.000291826 14 1 -0.000113203 -0.000123967 0.000200509 15 1 -0.000176389 -0.000206898 -0.000110560 16 6 0.000689584 -0.000041869 -0.000014394 17 1 -0.000238756 0.000541195 -0.000877152 18 1 0.000850444 -0.000475189 0.000012672 19 6 0.006638999 0.010211282 0.004867396 20 6 -0.008725868 0.009749359 0.001063156 21 8 -0.002127390 0.004815829 -0.002853284 22 8 -0.003449947 -0.013915752 -0.001469926 23 8 0.009704772 -0.010701303 -0.000470832 ------------------------------------------------------------------- Cartesian Forces: Max 0.013915752 RMS 0.003841479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014395314 RMS 0.001838691 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03687 -0.00393 0.00466 0.00852 0.01095 Eigenvalues --- 0.01573 0.01769 0.01818 0.01959 0.02350 Eigenvalues --- 0.02729 0.02800 0.02984 0.03223 0.03515 Eigenvalues --- 0.03666 0.04191 0.04499 0.04603 0.04693 Eigenvalues --- 0.05183 0.05455 0.05492 0.05999 0.06889 Eigenvalues --- 0.07440 0.08343 0.08944 0.09276 0.09778 Eigenvalues --- 0.09795 0.10849 0.11274 0.12596 0.12845 Eigenvalues --- 0.13915 0.16708 0.17169 0.20560 0.20992 Eigenvalues --- 0.23727 0.25452 0.27263 0.28126 0.28534 Eigenvalues --- 0.29037 0.29565 0.29705 0.29991 0.30054 Eigenvalues --- 0.30114 0.30278 0.30569 0.30703 0.30890 Eigenvalues --- 0.32047 0.33260 0.35183 0.36792 0.41799 Eigenvalues --- 0.71165 0.74945 0.97808 Eigenvectors required to have negative eigenvalues: R4 R8 D65 D73 D33 1 -0.56583 -0.54231 -0.15624 0.14493 -0.14134 D46 D34 D6 R2 D3 1 0.14065 -0.14008 0.13636 -0.12713 0.12291 RFO step: Lambda0=2.711230906D-05 Lambda=-5.03973049D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06189177 RMS(Int)= 0.00285263 Iteration 2 RMS(Cart)= 0.00332467 RMS(Int)= 0.00069982 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00069980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59549 -0.00087 0.00000 -0.01885 -0.01871 2.57679 R2 2.65491 -0.00542 0.00000 -0.00843 -0.00800 2.64691 R3 2.02787 0.00007 0.00000 0.00124 0.00124 2.02912 R4 4.20691 0.00069 0.00000 0.11654 0.11626 4.32317 R5 2.02875 -0.00005 0.00000 0.00218 0.00218 2.03093 R6 2.87399 -0.00046 0.00000 -0.00406 -0.00472 2.86926 R7 2.59205 -0.00065 0.00000 -0.03380 -0.03351 2.55854 R8 4.30934 0.00008 0.00000 0.06549 0.06574 4.37508 R9 2.02912 0.00005 0.00000 0.00122 0.00122 2.03035 R10 2.86488 -0.00057 0.00000 0.00396 0.00430 2.86918 R11 2.02844 -0.00017 0.00000 0.00013 0.00013 2.02858 R12 2.00981 -0.00010 0.00000 -0.00044 -0.00044 2.00938 R13 2.58902 0.00211 0.00000 -0.01176 -0.01166 2.57736 R14 2.80226 0.00131 0.00000 0.01656 0.01697 2.81922 R15 2.01274 -0.00079 0.00000 -0.00728 -0.00728 2.00546 R16 2.79549 0.00016 0.00000 0.00495 0.00455 2.80004 R17 2.03903 -0.00019 0.00000 0.00539 0.00539 2.04442 R18 2.05027 -0.00005 0.00000 0.00042 0.00042 2.05068 R19 2.95125 -0.00128 0.00000 -0.00365 -0.00412 2.94713 R20 2.03904 -0.00015 0.00000 -0.00346 -0.00346 2.03558 R21 2.04917 0.00004 0.00000 -0.00109 -0.00109 2.04808 R22 2.65921 -0.00399 0.00000 -0.04661 -0.04689 2.61231 R23 2.26443 -0.01433 0.00000 -0.03345 -0.03345 2.23099 R24 2.62710 0.00211 0.00000 0.01997 0.02020 2.64730 R25 2.23842 0.01440 0.00000 0.04631 0.04631 2.28473 A1 2.06880 0.00056 0.00000 0.01588 0.01456 2.08336 A2 2.09544 0.00002 0.00000 0.00210 0.00036 2.09580 A3 2.08171 -0.00030 0.00000 0.00770 0.00626 2.08797 A4 1.60813 0.00068 0.00000 0.00145 0.00229 1.61042 A5 2.10664 0.00046 0.00000 -0.00074 -0.00105 2.10559 A6 2.07589 -0.00004 0.00000 0.02712 0.02623 2.10212 A7 1.68520 -0.00013 0.00000 0.02452 0.02446 1.70965 A8 1.78062 -0.00016 0.00000 -0.06337 -0.06403 1.71659 A9 2.02728 -0.00057 0.00000 -0.01140 -0.01091 2.01637 A10 1.67363 0.00021 0.00000 0.01995 0.02031 1.69393 A11 2.07882 0.00037 0.00000 0.00903 0.00924 2.08807 A12 2.08796 0.00021 0.00000 -0.00351 -0.00400 2.08396 A13 1.73804 -0.00062 0.00000 -0.04019 -0.03999 1.69805 A14 1.67577 0.00027 0.00000 -0.00664 -0.00699 1.66878 A15 2.03645 -0.00053 0.00000 0.00543 0.00528 2.04173 A16 2.08046 0.00045 0.00000 -0.00369 -0.00427 2.07619 A17 2.07875 -0.00075 0.00000 0.00053 -0.00067 2.07807 A18 2.08819 0.00057 0.00000 0.02298 0.02209 2.11028 A19 1.64250 -0.00041 0.00000 -0.07098 -0.07109 1.57141 A20 1.87434 -0.00100 0.00000 -0.00503 -0.00568 1.86866 A21 1.58493 0.00241 0.00000 0.04130 0.04199 1.62693 A22 2.21108 -0.00028 0.00000 0.00991 0.00881 2.21989 A23 2.08549 0.00078 0.00000 0.02168 0.02245 2.10794 A24 1.89552 -0.00075 0.00000 -0.00977 -0.01065 1.88487 A25 1.86255 -0.00036 0.00000 -0.01193 -0.01229 1.85026 A26 1.55125 -0.00041 0.00000 -0.06008 -0.06000 1.49126 A27 1.77717 0.00019 0.00000 0.01214 0.01286 1.79003 A28 2.21873 -0.00022 0.00000 -0.00039 -0.00173 2.21700 A29 1.87731 -0.00023 0.00000 0.01017 0.00899 1.88629 A30 2.06511 0.00082 0.00000 0.02505 0.02486 2.08997 A31 1.94017 0.00018 0.00000 0.00269 0.00351 1.94368 A32 1.85974 0.00022 0.00000 -0.01411 -0.01351 1.84623 A33 1.95654 -0.00066 0.00000 0.00831 0.00604 1.96258 A34 1.85454 -0.00006 0.00000 0.00762 0.00729 1.86182 A35 1.95461 0.00046 0.00000 -0.00898 -0.00850 1.94611 A36 1.89209 -0.00012 0.00000 0.00421 0.00509 1.89718 A37 1.97493 -0.00017 0.00000 -0.00839 -0.01175 1.96318 A38 1.95062 -0.00004 0.00000 -0.01769 -0.01680 1.93382 A39 1.83982 -0.00006 0.00000 0.02084 0.02180 1.86161 A40 1.94478 0.00035 0.00000 -0.00459 -0.00431 1.94048 A41 1.88528 -0.00011 0.00000 0.01314 0.01440 1.89968 A42 1.86033 0.00001 0.00000 0.00008 -0.00027 1.86006 A43 1.86411 0.00100 0.00000 0.00804 0.00601 1.87012 A44 2.29996 -0.00201 0.00000 -0.03942 -0.03851 2.26145 A45 2.11909 0.00102 0.00000 0.03123 0.03211 2.15120 A46 1.85834 -0.00087 0.00000 -0.00510 -0.00604 1.85230 A47 2.28047 0.00125 0.00000 0.01669 0.01689 2.29735 A48 2.14350 -0.00035 0.00000 -0.01298 -0.01279 2.13071 A49 1.91743 0.00101 0.00000 0.01238 0.01036 1.92779 D1 -1.20871 -0.00040 0.00000 0.02308 0.02310 -1.18561 D2 -2.93516 -0.00072 0.00000 -0.00641 -0.00679 -2.94195 D3 0.62389 -0.00019 0.00000 -0.04438 -0.04557 0.57833 D4 1.64114 0.00062 0.00000 0.12251 0.12262 1.76376 D5 -0.08532 0.00030 0.00000 0.09302 0.09274 0.00742 D6 -2.80945 0.00082 0.00000 0.05504 0.05396 -2.75549 D7 -0.00395 -0.00016 0.00000 -0.02271 -0.02303 -0.02699 D8 2.85260 0.00100 0.00000 0.05812 0.05771 2.91031 D9 -2.85614 -0.00122 0.00000 -0.12037 -0.12109 -2.97723 D10 0.00041 -0.00006 0.00000 -0.03954 -0.04034 -0.03993 D11 -1.07121 -0.00053 0.00000 0.03453 0.03392 -1.03729 D12 1.20738 -0.00140 0.00000 0.01006 0.01090 1.21828 D13 3.12380 -0.00150 0.00000 0.01307 0.01317 3.13697 D14 1.04477 0.00003 0.00000 0.03678 0.03624 1.08101 D15 -2.95983 -0.00085 0.00000 0.01232 0.01322 -2.94661 D16 -1.04340 -0.00095 0.00000 0.01532 0.01549 -1.02791 D17 3.11407 -0.00065 0.00000 0.01664 0.01613 3.13020 D18 -0.89053 -0.00152 0.00000 -0.00783 -0.00689 -0.89742 D19 1.02590 -0.00162 0.00000 -0.00482 -0.00462 1.02128 D20 -0.59515 0.00060 0.00000 0.13264 0.13250 -0.46265 D21 -2.80764 0.00029 0.00000 0.16047 0.16098 -2.64666 D22 1.46141 0.00034 0.00000 0.15718 0.15738 1.61879 D23 1.13772 0.00130 0.00000 0.10495 0.10356 1.24128 D24 -1.07478 0.00099 0.00000 0.13278 0.13204 -0.94274 D25 -3.08891 0.00104 0.00000 0.12950 0.12844 -2.96047 D26 2.94532 0.00087 0.00000 0.09438 0.09386 3.03918 D27 0.73283 0.00056 0.00000 0.12221 0.12234 0.85517 D28 -1.28130 0.00061 0.00000 0.11892 0.11874 -1.16256 D29 1.13241 0.00064 0.00000 0.01777 0.01792 1.15033 D30 -1.72258 -0.00031 0.00000 -0.05976 -0.06050 -1.78308 D31 2.95485 0.00013 0.00000 -0.01506 -0.01443 2.94042 D32 0.09986 -0.00082 0.00000 -0.09259 -0.09285 0.00701 D33 -0.61926 0.00015 0.00000 0.01435 0.01487 -0.60439 D34 2.80894 -0.00080 0.00000 -0.06318 -0.06355 2.74539 D35 -0.81533 -0.00032 0.00000 0.02916 0.02847 -0.78686 D36 1.42986 -0.00078 0.00000 0.00402 0.00457 1.43443 D37 -2.78106 -0.00001 0.00000 0.01714 0.01770 -2.76336 D38 -2.92524 -0.00062 0.00000 0.02352 0.02286 -2.90238 D39 -0.68005 -0.00108 0.00000 -0.00162 -0.00103 -0.68108 D40 1.39221 -0.00031 0.00000 0.01150 0.01210 1.40430 D41 1.29143 -0.00001 0.00000 0.02803 0.02680 1.31823 D42 -2.74657 -0.00047 0.00000 0.00289 0.00291 -2.74367 D43 -0.67431 0.00030 0.00000 0.01601 0.01603 -0.65828 D44 2.77829 -0.00007 0.00000 0.06895 0.06895 2.84724 D45 -1.49153 0.00008 0.00000 0.07135 0.07169 -1.41984 D46 0.57570 -0.00030 0.00000 0.07232 0.07278 0.64848 D47 1.02786 -0.00053 0.00000 0.05031 0.05023 1.07809 D48 3.04122 -0.00038 0.00000 0.05272 0.05297 3.09419 D49 -1.17474 -0.00076 0.00000 0.05369 0.05407 -1.12067 D50 -0.78559 0.00016 0.00000 0.09861 0.09852 -0.68708 D51 1.22777 0.00030 0.00000 0.10101 0.10126 1.32903 D52 -2.98819 -0.00008 0.00000 0.10198 0.10235 -2.88584 D53 -0.21162 0.00110 0.00000 -0.02746 -0.02666 -0.23828 D54 -1.98555 0.00206 0.00000 0.06299 0.06333 -1.92222 D55 1.68434 0.00107 0.00000 -0.01461 -0.01374 1.67060 D56 1.69226 -0.00053 0.00000 -0.12403 -0.12382 1.56844 D57 -0.08167 0.00042 0.00000 -0.03358 -0.03383 -0.11550 D58 -2.69496 -0.00057 0.00000 -0.11118 -0.11090 -2.80586 D59 -1.90379 -0.00094 0.00000 -0.06808 -0.06742 -1.97120 D60 2.60547 0.00002 0.00000 0.02238 0.02257 2.62804 D61 -0.00782 -0.00098 0.00000 -0.05522 -0.05450 -0.06233 D62 -1.80281 0.00035 0.00000 -0.02282 -0.02180 -1.82461 D63 1.29382 0.00103 0.00000 -0.05881 -0.05837 1.23545 D64 2.81915 -0.00060 0.00000 0.03393 0.03445 2.85360 D65 -0.36741 0.00009 0.00000 -0.00206 -0.00213 -0.36954 D66 0.09390 0.00005 0.00000 -0.01455 -0.01426 0.07964 D67 -3.09266 0.00074 0.00000 -0.05054 -0.05083 3.13969 D68 1.87456 0.00090 0.00000 0.09813 0.09825 1.97282 D69 -1.25923 0.00020 0.00000 0.12156 0.12122 -1.13801 D70 -0.08008 0.00130 0.00000 0.10257 0.10309 0.02301 D71 3.06931 0.00061 0.00000 0.12600 0.12606 -3.08782 D72 -2.74755 0.00074 0.00000 0.04141 0.04156 -2.70599 D73 0.40184 0.00005 0.00000 0.06484 0.06453 0.46637 D74 0.01192 -0.00018 0.00000 -0.13195 -0.13181 -0.11989 D75 2.22751 -0.00007 0.00000 -0.16660 -0.16703 2.06048 D76 -2.01792 0.00007 0.00000 -0.16115 -0.16108 -2.17899 D77 -2.18281 -0.00026 0.00000 -0.13501 -0.13453 -2.31734 D78 0.03278 -0.00015 0.00000 -0.16965 -0.16974 -0.13697 D79 2.07054 -0.00001 0.00000 -0.16420 -0.16379 1.90675 D80 2.05990 -0.00037 0.00000 -0.14176 -0.14167 1.91824 D81 -2.00770 -0.00026 0.00000 -0.17641 -0.17688 -2.18458 D82 0.03006 -0.00012 0.00000 -0.17096 -0.17093 -0.14087 D83 0.14232 -0.00116 0.00000 -0.11312 -0.11311 0.02921 D84 -3.00609 -0.00057 0.00000 -0.13397 -0.13465 -3.14074 D85 -0.14605 0.00067 0.00000 0.07999 0.08032 -0.06574 D86 3.03612 -0.00001 0.00000 0.11155 0.11165 -3.13541 Item Value Threshold Converged? Maximum Force 0.014395 0.000450 NO RMS Force 0.001839 0.000300 NO Maximum Displacement 0.310990 0.001800 NO RMS Displacement 0.062170 0.001200 NO Predicted change in Energy=-4.114527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024240 0.001868 -0.132859 2 6 0 0.290847 -0.115335 0.207951 3 6 0 -0.859069 2.354136 0.133361 4 6 0 -1.609273 1.273393 -0.186470 5 1 0 -1.555619 -0.844041 -0.526608 6 1 0 -2.567962 1.386970 -0.655904 7 6 0 0.976284 0.894039 -1.727253 8 1 0 0.495389 0.134172 -2.294690 9 6 0 0.621056 2.208014 -1.640900 10 1 0 -0.132043 2.704472 -2.200011 11 1 0 -1.229750 3.339938 -0.079132 12 1 0 0.808653 -1.048431 0.080515 13 6 0 0.196747 2.234098 1.217842 14 1 0 0.903792 3.051650 1.171771 15 1 0 -0.334148 2.334225 2.158975 16 6 0 0.918768 0.851923 1.195629 17 1 0 1.972228 0.966187 1.002014 18 1 0 0.832112 0.395941 2.175011 19 6 0 1.792304 2.969424 -1.147024 20 6 0 2.421073 0.782918 -1.372417 21 8 0 2.826266 2.066467 -0.984063 22 8 0 1.888524 4.117359 -0.888617 23 8 0 3.161661 -0.170677 -1.309719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363576 0.000000 3 C 2.373040 2.725098 0.000000 4 C 1.400684 2.386334 1.353922 0.000000 5 H 1.073762 2.116607 3.339023 2.145250 0.000000 6 H 2.138963 3.343045 2.116286 1.073477 2.453357 7 C 2.709272 2.287723 2.993708 3.033650 3.297424 8 H 2.645806 2.523352 3.557840 3.189361 2.879175 9 C 3.138195 2.987514 2.315194 2.821924 3.910831 10 H 3.517556 3.732081 2.468993 2.878288 4.173583 11 H 3.344822 3.785967 1.074413 2.103846 4.220439 12 H 2.123241 1.074724 3.789664 3.362813 2.449522 13 C 2.880634 2.559017 1.518307 2.481281 3.948270 14 H 3.836735 3.366667 2.161597 3.364894 4.910153 15 H 3.341948 3.193345 2.092618 2.872703 4.336556 16 C 2.502549 1.518348 2.558469 2.911843 3.459044 17 H 3.346141 2.151108 3.270657 3.786029 4.249625 18 H 2.987909 2.103259 3.295900 3.508116 3.812815 19 C 4.215191 3.688640 3.007946 3.920448 5.112340 20 C 3.743891 2.800408 3.936422 4.229743 4.379095 21 O 4.451238 3.550988 3.861746 4.575930 5.280269 22 O 5.098296 4.655183 3.420914 4.562426 6.050509 23 O 4.351613 3.247762 4.962200 5.109681 4.829018 6 7 8 9 10 6 H 0.000000 7 C 3.735298 0.000000 8 H 3.693134 1.063317 0.000000 9 C 3.437174 1.363882 2.178085 0.000000 10 H 3.170770 2.174754 2.647466 1.061242 0.000000 11 H 2.436711 3.683112 4.261660 2.673174 2.471216 12 H 4.227886 2.658819 2.671757 3.688211 4.491101 13 C 3.445601 3.328216 4.103262 2.890177 3.465700 14 H 4.261999 3.614538 4.549157 2.950048 3.544348 15 H 3.716283 4.346739 5.036219 3.920127 4.379348 16 C 3.983935 2.923752 3.588418 3.158087 4.008305 17 H 4.851708 2.906202 3.706961 3.217575 4.207440 18 H 4.533952 3.936567 4.490004 4.229578 5.039815 19 C 4.664470 2.304295 3.322315 1.481715 2.209546 20 C 5.076292 1.491869 2.231528 2.311502 3.300861 21 O 5.446752 2.312867 3.299166 2.305303 3.261468 22 O 5.231581 3.453300 4.447881 2.412053 2.792614 23 O 5.973467 2.466541 2.858689 3.496072 4.461792 11 12 13 14 15 11 H 0.000000 12 H 4.841318 0.000000 13 C 2.222593 3.527455 0.000000 14 H 2.489954 4.243884 1.081862 0.000000 15 H 2.612027 4.131386 1.085175 1.738322 0.000000 16 C 3.525814 2.206117 1.559556 2.199907 2.166806 17 H 4.129919 2.502349 2.192375 2.349367 2.920523 18 H 4.242589 2.544342 2.167644 2.839792 2.262159 19 C 3.226528 4.314809 2.946031 2.484557 3.981821 20 C 4.641061 2.839850 3.709850 3.731243 4.740097 21 O 4.346481 3.860918 3.433782 3.051904 4.465266 22 O 3.314103 5.365699 3.293318 2.520045 4.172247 23 O 5.755281 2.870514 4.578452 4.651791 5.525129 16 17 18 19 20 16 C 0.000000 17 H 1.077182 0.000000 18 H 1.083798 1.732330 0.000000 19 C 3.276415 2.943415 4.310534 0.000000 20 C 2.975994 2.423421 3.906251 2.286255 0.000000 21 O 3.140816 2.425799 4.092318 1.382376 1.400892 22 O 3.993441 3.675782 4.934650 1.180588 3.411182 23 O 3.514690 2.837485 4.229799 3.429554 1.209026 21 22 23 21 O 0.000000 22 O 2.257128 0.000000 23 O 2.285466 4.492822 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 2.165783 1.073285 -0.482452 2 6 0 1.151979 1.416541 0.362366 3 6 0 1.642339 -1.216160 -0.142202 4 6 0 2.405877 -0.279832 -0.753270 5 1 0 2.656123 1.827244 -1.069033 6 1 0 3.050639 -0.541663 -1.570632 7 6 0 -0.442399 0.700220 -1.113615 8 1 0 -0.084370 1.392218 -1.837215 9 6 0 -0.360163 -0.660300 -1.162559 10 1 0 -0.013467 -1.250796 -1.973330 11 1 0 1.685991 -2.236938 -0.474573 12 1 0 0.829964 2.438573 0.444763 13 6 0 1.158543 -0.973666 1.276387 14 1 0 0.340970 -1.634342 1.532332 15 1 0 1.989087 -1.241716 1.921330 16 6 0 0.788447 0.519575 1.532270 17 1 0 -0.253291 0.624489 1.785438 18 1 0 1.351699 0.878509 2.385811 19 6 0 -1.364460 -1.215620 -0.225282 20 6 0 -1.567656 1.061479 -0.203143 21 8 0 -2.037259 -0.144675 0.332735 22 8 0 -1.582380 -2.339157 0.064481 23 8 0 -2.008246 2.132742 0.143297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2097436 0.8873273 0.6761384 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.2336033251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 -0.007245 0.002220 -0.024954 Ang= -2.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.600971368 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0019 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 0.001741509 -0.007835493 0.005286561 2 6 -0.003150899 -0.004059930 0.005083826 3 6 -0.000398129 0.009395023 0.006050396 4 6 -0.005420214 -0.001397406 -0.002101163 5 1 0.001236169 0.001058606 -0.003076982 6 1 0.001267329 0.000814609 -0.001817583 7 6 0.009032260 0.002278119 -0.005162898 8 1 0.002531239 0.001071663 -0.000956432 9 6 0.000796809 -0.007063088 -0.007854884 10 1 -0.002437447 0.000282194 0.001035948 11 1 0.000493173 0.000293716 0.002541975 12 1 -0.001217282 -0.000129437 -0.000180844 13 6 0.001534531 0.001695587 0.000364816 14 1 -0.002023497 -0.001374570 -0.000048825 15 1 0.000466497 0.000011835 0.000178747 16 6 0.000766070 0.002224278 -0.003656049 17 1 0.001016472 0.000628365 0.001912153 18 1 -0.000375309 -0.000308841 -0.000061739 19 6 -0.012878577 -0.015259125 -0.004942348 20 6 0.013823677 -0.023275266 0.009517047 21 8 0.007235940 -0.009214605 -0.000322827 22 8 0.006559723 0.022374682 0.004157183 23 8 -0.020600046 0.027789085 -0.005946076 ------------------------------------------------------------------- Cartesian Forces: Max 0.027789085 RMS 0.007406669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034844964 RMS 0.003709107 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03999 -0.00030 0.00378 0.00849 0.01224 Eigenvalues --- 0.01572 0.01762 0.01826 0.02172 0.02349 Eigenvalues --- 0.02723 0.02788 0.02971 0.03238 0.03521 Eigenvalues --- 0.03662 0.04157 0.04466 0.04621 0.04721 Eigenvalues --- 0.05164 0.05427 0.05466 0.05938 0.06855 Eigenvalues --- 0.07130 0.08114 0.08911 0.09200 0.09541 Eigenvalues --- 0.09773 0.10787 0.11237 0.12638 0.12857 Eigenvalues --- 0.13847 0.16592 0.17120 0.20455 0.20894 Eigenvalues --- 0.23647 0.25389 0.27158 0.27864 0.28465 Eigenvalues --- 0.29032 0.29563 0.29702 0.29985 0.30053 Eigenvalues --- 0.30114 0.30278 0.30518 0.30697 0.30877 Eigenvalues --- 0.31997 0.33156 0.35132 0.36737 0.41787 Eigenvalues --- 0.70848 0.76551 0.97800 Eigenvectors required to have negative eigenvalues: R4 R8 D65 D20 D58 1 0.58463 0.53393 0.15118 0.14403 -0.13848 D33 D3 R2 D22 D6 1 0.13844 -0.13328 0.12655 0.12340 -0.12332 RFO step: Lambda0=1.973349813D-03 Lambda=-6.18401084D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.04586153 RMS(Int)= 0.00253787 Iteration 2 RMS(Cart)= 0.00351822 RMS(Int)= 0.00074709 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00074709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57679 -0.00119 0.00000 0.01389 0.01422 2.59101 R2 2.64691 0.00555 0.00000 -0.01501 -0.01569 2.63122 R3 2.02912 -0.00032 0.00000 -0.00223 -0.00223 2.02688 R4 4.32317 0.00611 0.00000 0.00373 0.00426 4.32743 R5 2.03093 -0.00045 0.00000 -0.00235 -0.00235 2.02858 R6 2.86926 0.00274 0.00000 0.00090 0.00088 2.87014 R7 2.55854 0.00627 0.00000 0.05657 0.05559 2.61413 R8 4.37508 0.00508 0.00000 -0.22327 -0.22379 4.15130 R9 2.03035 -0.00040 0.00000 -0.00329 -0.00329 2.02706 R10 2.86918 -0.00028 0.00000 -0.00276 -0.00239 2.86680 R11 2.02858 -0.00025 0.00000 -0.00133 -0.00133 2.02724 R12 2.00938 -0.00140 0.00000 -0.00411 -0.00411 2.00527 R13 2.57736 -0.00007 0.00000 0.01875 0.01941 2.59677 R14 2.81922 -0.00538 0.00000 -0.03609 -0.03591 2.78332 R15 2.00546 0.00132 0.00000 0.00820 0.00820 2.01365 R16 2.80004 0.00199 0.00000 0.00857 0.00861 2.80865 R17 2.04442 -0.00236 0.00000 -0.00208 -0.00208 2.04234 R18 2.05068 -0.00007 0.00000 -0.00172 -0.00172 2.04896 R19 2.94713 0.00155 0.00000 -0.00304 -0.00250 2.94464 R20 2.03558 0.00072 0.00000 -0.00174 -0.00174 2.03384 R21 2.04808 0.00010 0.00000 0.00176 0.00176 2.04984 R22 2.61231 0.00764 0.00000 0.05786 0.05751 2.66983 R23 2.23099 0.02320 0.00000 0.03194 0.03194 2.26293 R24 2.64730 -0.00509 0.00000 -0.02243 -0.02268 2.62462 R25 2.28473 -0.03484 0.00000 -0.03904 -0.03904 2.24569 A1 2.08336 -0.00053 0.00000 -0.00884 -0.00871 2.07465 A2 2.09580 0.00005 0.00000 0.00378 0.00359 2.09939 A3 2.08797 0.00024 0.00000 0.00026 -0.00008 2.08789 A4 1.61042 0.00019 0.00000 0.01523 0.01636 1.62678 A5 2.10559 -0.00105 0.00000 -0.00854 -0.00939 2.09619 A6 2.10212 0.00021 0.00000 0.00846 0.00801 2.11013 A7 1.70965 -0.00017 0.00000 0.02219 0.02241 1.73206 A8 1.71659 -0.00056 0.00000 -0.03579 -0.03706 1.67954 A9 2.01637 0.00102 0.00000 -0.00074 0.00057 2.01694 A10 1.69393 -0.00238 0.00000 -0.00653 -0.00555 1.68839 A11 2.08807 0.00080 0.00000 0.00082 0.00026 2.08832 A12 2.08396 -0.00020 0.00000 -0.03203 -0.03314 2.05082 A13 1.69805 0.00116 0.00000 0.00284 0.00290 1.70095 A14 1.66878 0.00085 0.00000 0.06864 0.06793 1.73671 A15 2.04173 -0.00043 0.00000 0.00595 0.00528 2.04701 A16 2.07619 -0.00021 0.00000 -0.00060 -0.00172 2.07447 A17 2.07807 0.00092 0.00000 0.02205 0.02243 2.10050 A18 2.11028 -0.00078 0.00000 -0.02524 -0.02479 2.08549 A19 1.57141 0.00080 0.00000 0.04105 0.04087 1.61228 A20 1.86866 -0.00086 0.00000 -0.04036 -0.04133 1.82733 A21 1.62693 -0.00032 0.00000 0.03717 0.03824 1.66517 A22 2.21989 -0.00011 0.00000 -0.01658 -0.01526 2.20463 A23 2.10794 -0.00142 0.00000 -0.01265 -0.01431 2.09363 A24 1.88487 0.00157 0.00000 0.01360 0.01326 1.89813 A25 1.85026 0.00190 0.00000 0.06333 0.06269 1.91294 A26 1.49126 -0.00053 0.00000 0.03295 0.03337 1.52462 A27 1.79003 -0.00082 0.00000 -0.02194 -0.02212 1.76791 A28 2.21700 0.00075 0.00000 -0.00398 -0.00649 2.21051 A29 1.88629 -0.00124 0.00000 -0.00956 -0.00989 1.87641 A30 2.08997 0.00030 0.00000 -0.02250 -0.02329 2.06667 A31 1.94368 -0.00026 0.00000 0.00258 0.00352 1.94720 A32 1.84623 0.00026 0.00000 -0.00225 -0.00166 1.84457 A33 1.96258 -0.00017 0.00000 -0.00925 -0.01182 1.95076 A34 1.86182 -0.00015 0.00000 0.00911 0.00873 1.87055 A35 1.94611 0.00035 0.00000 -0.00304 -0.00225 1.94386 A36 1.89718 -0.00003 0.00000 0.00404 0.00468 1.90186 A37 1.96318 0.00159 0.00000 0.00226 -0.00077 1.96241 A38 1.93382 0.00079 0.00000 0.00073 0.00160 1.93542 A39 1.86161 -0.00101 0.00000 0.00966 0.01066 1.87227 A40 1.94048 -0.00103 0.00000 -0.00138 -0.00033 1.94014 A41 1.89968 -0.00039 0.00000 -0.00367 -0.00297 1.89671 A42 1.86006 -0.00007 0.00000 -0.00783 -0.00831 1.85176 A43 1.87012 -0.00178 0.00000 -0.01134 -0.01116 1.85896 A44 2.26145 0.00565 0.00000 0.04220 0.04207 2.30352 A45 2.15120 -0.00384 0.00000 -0.03118 -0.03128 2.11992 A46 1.85230 0.00316 0.00000 0.01590 0.01601 1.86831 A47 2.29735 -0.00200 0.00000 -0.01600 -0.01649 2.28087 A48 2.13071 -0.00097 0.00000 0.00320 0.00273 2.13344 A49 1.92779 -0.00161 0.00000 -0.00728 -0.00740 1.92039 D1 -1.18561 -0.00025 0.00000 0.03691 0.03780 -1.14781 D2 -2.94195 0.00000 0.00000 0.00290 0.00319 -2.93876 D3 0.57833 -0.00076 0.00000 0.00558 0.00557 0.58390 D4 1.76376 -0.00163 0.00000 0.00852 0.00923 1.77298 D5 0.00742 -0.00138 0.00000 -0.02548 -0.02539 -0.01797 D6 -2.75549 -0.00214 0.00000 -0.02280 -0.02300 -2.77849 D7 -0.02699 -0.00065 0.00000 -0.01941 -0.01886 -0.04585 D8 2.91031 -0.00112 0.00000 -0.04289 -0.04309 2.86722 D9 -2.97723 0.00074 0.00000 0.00845 0.00910 -2.96813 D10 -0.03993 0.00027 0.00000 -0.01503 -0.01513 -0.05506 D11 -1.03729 0.00042 0.00000 -0.04779 -0.04683 -1.08412 D12 1.21828 0.00040 0.00000 -0.05949 -0.05815 1.16013 D13 3.13697 0.00180 0.00000 -0.03909 -0.03916 3.09781 D14 1.08101 -0.00064 0.00000 -0.05071 -0.04974 1.03127 D15 -2.94661 -0.00066 0.00000 -0.06241 -0.06106 -3.00767 D16 -1.02791 0.00074 0.00000 -0.04200 -0.04208 -1.06999 D17 3.13020 0.00024 0.00000 -0.05455 -0.05293 3.07727 D18 -0.89742 0.00022 0.00000 -0.06626 -0.06425 -0.96167 D19 1.02128 0.00163 0.00000 -0.04585 -0.04526 0.97601 D20 -0.46265 0.00032 0.00000 0.06852 0.06847 -0.39418 D21 -2.64666 -0.00013 0.00000 0.06807 0.06825 -2.57841 D22 1.61879 0.00011 0.00000 0.07152 0.07125 1.69004 D23 1.24128 0.00025 0.00000 0.06652 0.06666 1.30793 D24 -0.94274 -0.00020 0.00000 0.06607 0.06644 -0.87630 D25 -2.96047 0.00004 0.00000 0.06952 0.06944 -2.89103 D26 3.03918 0.00002 0.00000 0.07283 0.07292 3.11210 D27 0.85517 -0.00043 0.00000 0.07237 0.07271 0.92787 D28 -1.16256 -0.00019 0.00000 0.07583 0.07571 -1.08686 D29 1.15033 0.00056 0.00000 0.02873 0.02785 1.17818 D30 -1.78308 0.00084 0.00000 0.04689 0.04619 -1.73689 D31 2.94042 0.00068 0.00000 0.02830 0.02794 2.96836 D32 0.00701 0.00095 0.00000 0.04646 0.04629 0.05330 D33 -0.60439 0.00104 0.00000 -0.04035 -0.03987 -0.64426 D34 2.74539 0.00131 0.00000 -0.02219 -0.02153 2.72385 D35 -0.78686 -0.00086 0.00000 -0.05112 -0.05275 -0.83961 D36 1.43443 -0.00001 0.00000 -0.03792 -0.03716 1.39728 D37 -2.76336 0.00015 0.00000 -0.05479 -0.05509 -2.81845 D38 -2.90238 -0.00141 0.00000 -0.05113 -0.05241 -2.95478 D39 -0.68108 -0.00056 0.00000 -0.03793 -0.03681 -0.71790 D40 1.40430 -0.00040 0.00000 -0.05480 -0.05475 1.34956 D41 1.31823 -0.00134 0.00000 -0.07132 -0.07349 1.24473 D42 -2.74367 -0.00050 0.00000 -0.05811 -0.05790 -2.80156 D43 -0.65828 -0.00033 0.00000 -0.07498 -0.07583 -0.73411 D44 2.84724 -0.00071 0.00000 0.10536 0.10445 2.95169 D45 -1.41984 -0.00087 0.00000 0.11617 0.11563 -1.30422 D46 0.64848 -0.00084 0.00000 0.11462 0.11386 0.76234 D47 1.07809 0.00161 0.00000 0.07901 0.07967 1.15775 D48 3.09419 0.00145 0.00000 0.08982 0.09084 -3.09815 D49 -1.12067 0.00148 0.00000 0.08827 0.08907 -1.03160 D50 -0.68708 -0.00008 0.00000 0.03764 0.03739 -0.64968 D51 1.32903 -0.00024 0.00000 0.04845 0.04857 1.37759 D52 -2.88584 -0.00021 0.00000 0.04690 0.04680 -2.83904 D53 -0.23828 0.00151 0.00000 0.06026 0.06120 -0.17708 D54 -1.92222 0.00043 0.00000 -0.03146 -0.03104 -1.95326 D55 1.67060 0.00091 0.00000 0.05972 0.05980 1.73040 D56 1.56844 0.00180 0.00000 0.07296 0.07383 1.64228 D57 -0.11550 0.00071 0.00000 -0.01877 -0.01840 -0.13390 D58 -2.80586 0.00119 0.00000 0.07241 0.07243 -2.73343 D59 -1.97120 0.00163 0.00000 0.02926 0.03018 -1.94102 D60 2.62804 0.00054 0.00000 -0.06246 -0.06206 2.56598 D61 -0.06233 0.00102 0.00000 0.02872 0.02878 -0.03355 D62 -1.82461 -0.00020 0.00000 0.01113 0.01119 -1.81341 D63 1.23545 0.00245 0.00000 0.05654 0.05639 1.29183 D64 2.85360 -0.00083 0.00000 -0.05800 -0.05743 2.79616 D65 -0.36954 0.00182 0.00000 -0.01259 -0.01224 -0.38178 D66 0.07964 -0.00097 0.00000 -0.01603 -0.01621 0.06343 D67 3.13969 0.00169 0.00000 0.02938 0.02898 -3.11451 D68 1.97282 0.00074 0.00000 0.02635 0.02590 1.99871 D69 -1.13801 -0.00023 0.00000 0.03899 0.03861 -1.09940 D70 0.02301 -0.00055 0.00000 -0.03107 -0.03048 -0.00747 D71 -3.08782 -0.00152 0.00000 -0.01844 -0.01777 -3.10559 D72 -2.70599 -0.00029 0.00000 0.04697 0.04686 -2.65913 D73 0.46637 -0.00126 0.00000 0.05961 0.05957 0.52594 D74 -0.11989 -0.00063 0.00000 -0.12672 -0.12643 -0.24632 D75 2.06048 0.00083 0.00000 -0.12510 -0.12516 1.93532 D76 -2.17899 -0.00009 0.00000 -0.13770 -0.13726 -2.31625 D77 -2.31734 -0.00042 0.00000 -0.12049 -0.12018 -2.43752 D78 -0.13697 0.00103 0.00000 -0.11887 -0.11891 -0.25587 D79 1.90675 0.00012 0.00000 -0.13146 -0.13101 1.77574 D80 1.91824 -0.00042 0.00000 -0.13236 -0.13246 1.78577 D81 -2.18458 0.00103 0.00000 -0.13074 -0.13119 -2.31577 D82 -0.14087 0.00011 0.00000 -0.14334 -0.14329 -0.28415 D83 0.02921 -0.00030 0.00000 0.01941 0.01915 0.04836 D84 -3.14074 0.00080 0.00000 0.00933 0.00962 -3.13112 D85 -0.06574 0.00080 0.00000 -0.00291 -0.00268 -0.06842 D86 -3.13541 -0.00146 0.00000 -0.04177 -0.04201 3.10576 Item Value Threshold Converged? Maximum Force 0.034845 0.000450 NO RMS Force 0.003709 0.000300 NO Maximum Displacement 0.188185 0.001800 NO RMS Displacement 0.046425 0.001200 NO Predicted change in Energy=-2.748033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054677 0.010117 -0.111631 2 6 0 0.267019 -0.127341 0.226227 3 6 0 -0.794353 2.376567 0.097622 4 6 0 -1.594806 1.289987 -0.206088 5 1 0 -1.605191 -0.827271 -0.493920 6 1 0 -2.532483 1.447302 -0.702931 7 6 0 0.996644 0.864938 -1.704323 8 1 0 0.561664 0.109385 -2.309263 9 6 0 0.577726 2.169938 -1.605467 10 1 0 -0.167615 2.645550 -2.200209 11 1 0 -1.140001 3.368085 -0.121571 12 1 0 0.752468 -1.079399 0.124805 13 6 0 0.195223 2.221039 1.236907 14 1 0 0.894047 3.044751 1.271354 15 1 0 -0.394826 2.263549 2.145566 16 6 0 0.934892 0.850860 1.176940 17 1 0 1.973605 0.980674 0.926810 18 1 0 0.917088 0.403048 2.164758 19 6 0 1.736995 2.978071 -1.145006 20 6 0 2.427615 0.799688 -1.361676 21 8 0 2.813774 2.078285 -0.980779 22 8 0 1.849909 4.141802 -0.886238 23 8 0 3.178885 -0.120917 -1.344483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371102 0.000000 3 C 2.389904 2.722610 0.000000 4 C 1.392383 2.379519 1.383337 0.000000 5 H 1.072581 2.124543 3.357374 2.136759 0.000000 6 H 2.144539 3.343657 2.127325 1.072771 2.465206 7 C 2.734101 2.289977 2.956299 3.023408 3.331396 8 H 2.729835 2.563506 3.573793 3.235357 2.977928 9 C 3.092104 2.954510 2.196772 2.729921 3.870907 10 H 3.477721 3.710179 2.396911 2.801954 4.127776 11 H 3.359067 3.784002 1.072672 2.128962 4.237459 12 H 2.123374 1.073481 3.786436 3.351593 2.450499 13 C 2.875584 2.557639 1.517043 2.480584 3.940742 14 H 3.862535 3.398180 2.162131 3.384734 4.935073 15 H 3.257038 3.136599 2.089610 2.813903 4.240877 16 C 2.515084 1.518812 2.546173 2.916329 3.472740 17 H 3.345269 2.151964 3.208997 3.756686 4.253812 18 H 3.037136 2.112298 3.331195 3.566116 3.865766 19 C 4.203576 3.699284 2.883341 3.851246 5.106345 20 C 3.783172 2.837075 3.872619 4.213745 4.434357 21 O 4.471873 3.578773 3.777632 4.545013 5.310983 22 O 5.109546 4.687079 3.328086 4.523441 6.064925 23 O 4.411365 3.308495 4.909554 5.106342 4.910171 6 7 8 9 10 6 H 0.000000 7 C 3.714387 0.000000 8 H 3.734176 1.061141 0.000000 9 C 3.318158 1.374151 2.177491 0.000000 10 H 3.044707 2.184487 2.641188 1.065579 0.000000 11 H 2.442620 3.651863 4.277942 2.566727 2.405895 12 H 4.226141 2.680631 2.715567 3.685453 4.486367 13 C 3.435406 3.336484 4.143511 2.868450 3.482187 14 H 4.265061 3.690091 4.641947 3.023484 3.652156 15 H 3.653734 4.325962 5.039920 3.876192 4.368445 16 C 3.989028 2.881960 3.583671 3.099891 3.980147 17 H 4.814418 2.809041 3.636604 3.126540 4.139430 18 H 4.605827 3.897366 4.497713 4.177518 5.025767 19 C 4.557097 2.307875 3.311534 1.486274 2.202627 20 C 5.045386 1.472868 2.203682 2.314975 3.293260 21 O 5.390529 2.301671 3.273139 2.323477 3.270700 22 O 5.147746 3.483556 4.465978 2.454381 2.834730 23 O 5.957401 2.421481 2.798872 3.475940 4.425457 11 12 13 14 15 11 H 0.000000 12 H 4.839654 0.000000 13 C 2.223511 3.527064 0.000000 14 H 2.486390 4.282900 1.080760 0.000000 15 H 2.629676 4.071247 1.084263 1.742331 0.000000 16 C 3.511087 2.205939 1.558235 2.196302 2.168426 17 H 4.061204 2.525527 2.190276 2.354692 2.956450 18 H 4.272044 2.527084 2.164968 2.788780 2.276609 19 C 3.078415 4.364033 2.936608 2.560040 3.985357 20 C 4.567538 2.923476 3.708968 3.784836 4.733899 21 O 4.246664 3.929665 3.434432 3.113120 4.483689 22 O 3.181653 5.430242 3.306821 2.602383 4.214084 23 O 5.685194 2.994160 4.588090 4.699420 5.535118 16 17 18 19 20 16 C 0.000000 17 H 1.076263 0.000000 18 H 1.084728 1.726961 0.000000 19 C 3.249590 2.887560 4.272883 0.000000 20 C 2.945405 2.340096 3.856779 2.295486 0.000000 21 O 3.113282 2.355744 4.037108 1.412812 1.388888 22 O 3.990522 3.646255 4.914978 1.197489 3.424837 23 O 3.512468 2.797316 4.207735 3.423824 1.188368 21 22 23 21 O 0.000000 22 O 2.279490 0.000000 23 O 2.258778 4.488535 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 2.200836 1.054257 -0.477027 2 6 0 1.186355 1.423738 0.368096 3 6 0 1.557345 -1.223702 -0.147688 4 6 0 2.376819 -0.296410 -0.765921 5 1 0 2.713742 1.792772 -1.061795 6 1 0 2.980904 -0.598199 -1.599493 7 6 0 -0.446226 0.738112 -1.084004 8 1 0 -0.142774 1.435603 -1.823899 9 6 0 -0.306078 -0.627437 -1.146650 10 1 0 0.020601 -1.195482 -1.986927 11 1 0 1.570204 -2.245081 -0.475172 12 1 0 0.911982 2.457458 0.460308 13 6 0 1.164240 -0.960438 1.293694 14 1 0 0.382433 -1.630994 1.621071 15 1 0 2.045973 -1.184427 1.883610 16 6 0 0.767271 0.529042 1.521645 17 1 0 -0.286571 0.624571 1.718196 18 1 0 1.273012 0.891160 2.410314 19 6 0 -1.324424 -1.223410 -0.242882 20 6 0 -1.571354 1.058119 -0.189005 21 8 0 -2.030574 -0.143996 0.333534 22 8 0 -1.564892 -2.357991 0.055248 23 8 0 -2.041811 2.104662 0.120248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2131285 0.8937660 0.6794769 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6868345421 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000272 0.000879 -0.000264 Ang= -0.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601386808 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0020 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 -0.004109935 0.001970826 0.001191413 2 6 0.005378803 0.001560069 -0.003488277 3 6 -0.001207185 -0.007413896 -0.003641535 4 6 0.002941152 0.007908927 0.001498879 5 1 0.000842717 -0.000162555 -0.001552098 6 1 -0.000393169 -0.001877502 -0.000467161 7 6 -0.003975348 -0.003774611 0.004034044 8 1 -0.000107723 -0.001238616 -0.001201364 9 6 -0.003846934 0.007574902 -0.001818799 10 1 0.001293114 -0.001574142 -0.001095709 11 1 -0.000694326 0.000871739 0.002110053 12 1 -0.000075560 -0.000485909 -0.000401759 13 6 0.001064243 -0.000427280 0.000261545 14 1 -0.000675399 -0.000632648 -0.000814977 15 1 0.001013259 0.000004465 0.001145604 16 6 -0.000091746 0.001114280 0.001554945 17 1 0.000416025 0.000511470 0.002213667 18 1 -0.001219108 -0.000331121 -0.000256003 19 6 0.009635071 0.005165970 0.007537563 20 6 -0.002559577 0.000653701 -0.000342503 21 8 -0.006952141 0.010112271 0.000354222 22 8 -0.002639322 -0.013397810 -0.005504639 23 8 0.005963086 -0.006132530 -0.001317111 ------------------------------------------------------------------- Cartesian Forces: Max 0.013397810 RMS 0.003795263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014458492 RMS 0.001863096 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04604 0.00005 0.00323 0.00983 0.01215 Eigenvalues --- 0.01575 0.01764 0.01822 0.02147 0.02373 Eigenvalues --- 0.02761 0.02832 0.02979 0.03277 0.03536 Eigenvalues --- 0.03662 0.04211 0.04492 0.04661 0.04799 Eigenvalues --- 0.05174 0.05424 0.05493 0.05968 0.06882 Eigenvalues --- 0.07273 0.08217 0.09114 0.09243 0.09653 Eigenvalues --- 0.09768 0.10812 0.11241 0.12767 0.13007 Eigenvalues --- 0.13948 0.16728 0.17131 0.20516 0.20798 Eigenvalues --- 0.23684 0.25447 0.27214 0.27933 0.28510 Eigenvalues --- 0.29032 0.29571 0.29704 0.29987 0.30053 Eigenvalues --- 0.30118 0.30284 0.30531 0.30719 0.30886 Eigenvalues --- 0.31994 0.33182 0.35145 0.36640 0.41733 Eigenvalues --- 0.70980 0.77758 0.97858 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D33 D65 1 0.56107 0.55266 -0.14068 0.13947 0.13938 D46 D60 D3 R2 D73 1 -0.13583 0.12740 -0.12576 0.12396 -0.12120 RFO step: Lambda0=2.633040821D-04 Lambda=-3.61074094D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04461019 RMS(Int)= 0.00129641 Iteration 2 RMS(Cart)= 0.00155734 RMS(Int)= 0.00040753 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00040753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59101 0.00238 0.00000 0.00743 0.00745 2.59846 R2 2.63122 -0.00039 0.00000 0.01770 0.01793 2.64915 R3 2.02688 0.00025 0.00000 0.00069 0.00069 2.02758 R4 4.32743 -0.00338 0.00000 -0.02394 -0.02369 4.30374 R5 2.02858 0.00043 0.00000 0.00100 0.00100 2.02958 R6 2.87014 0.00143 0.00000 0.00046 0.00048 2.87062 R7 2.61413 -0.00579 0.00000 -0.03861 -0.03838 2.57574 R8 4.15130 0.00027 0.00000 0.14768 0.14766 4.29896 R9 2.02706 0.00060 0.00000 0.00172 0.00172 2.02877 R10 2.86680 0.00174 0.00000 0.00742 0.00697 2.87377 R11 2.02724 0.00028 0.00000 -0.00026 -0.00026 2.02698 R12 2.00527 0.00161 0.00000 0.00445 0.00445 2.00971 R13 2.59677 0.00286 0.00000 -0.00532 -0.00476 2.59201 R14 2.78332 0.00264 0.00000 0.01452 0.01415 2.79747 R15 2.01365 -0.00100 0.00000 -0.00642 -0.00642 2.00723 R16 2.80865 -0.00078 0.00000 -0.00234 -0.00178 2.80687 R17 2.04234 -0.00094 0.00000 -0.00138 -0.00138 2.04096 R18 2.04896 0.00041 0.00000 0.00136 0.00136 2.05032 R19 2.94464 -0.00131 0.00000 -0.00102 -0.00160 2.94304 R20 2.03384 -0.00005 0.00000 -0.00136 -0.00136 2.03248 R21 2.04984 -0.00008 0.00000 -0.00076 -0.00076 2.04908 R22 2.66983 -0.00826 0.00000 -0.06844 -0.06838 2.60145 R23 2.26293 -0.01446 0.00000 -0.01534 -0.01534 2.24758 R24 2.62462 0.00469 0.00000 0.03694 0.03641 2.66103 R25 2.24569 0.00850 0.00000 0.00174 0.00174 2.24743 A1 2.07465 0.00027 0.00000 0.01126 0.01064 2.08530 A2 2.09939 -0.00068 0.00000 -0.01727 -0.01732 2.08208 A3 2.08789 0.00036 0.00000 -0.00216 -0.00230 2.08559 A4 1.62678 -0.00186 0.00000 -0.00563 -0.00596 1.62082 A5 2.09619 0.00071 0.00000 -0.01027 -0.01006 2.08613 A6 2.11013 -0.00107 0.00000 -0.00357 -0.00343 2.10670 A7 1.73206 -0.00065 0.00000 -0.00480 -0.00478 1.72728 A8 1.67954 0.00291 0.00000 0.01694 0.01718 1.69671 A9 2.01694 0.00023 0.00000 0.01143 0.01103 2.02797 A10 1.68839 -0.00088 0.00000 -0.03867 -0.03904 1.64934 A11 2.08832 -0.00028 0.00000 0.01513 0.01523 2.10356 A12 2.05082 0.00053 0.00000 0.01129 0.01151 2.06233 A13 1.70095 0.00052 0.00000 0.01436 0.01489 1.71584 A14 1.73671 0.00131 0.00000 0.00877 0.00889 1.74560 A15 2.04701 -0.00068 0.00000 -0.01894 -0.01931 2.02770 A16 2.07447 0.00023 0.00000 -0.00548 -0.00562 2.06885 A17 2.10050 -0.00189 0.00000 -0.02924 -0.02922 2.07128 A18 2.08549 0.00170 0.00000 0.03189 0.03189 2.11738 A19 1.61228 0.00042 0.00000 -0.00271 -0.00259 1.60969 A20 1.82733 0.00007 0.00000 0.03408 0.03389 1.86122 A21 1.66517 0.00038 0.00000 -0.00384 -0.00386 1.66131 A22 2.20463 0.00021 0.00000 0.00401 0.00332 2.20794 A23 2.09363 0.00011 0.00000 -0.00503 -0.00523 2.08840 A24 1.89813 -0.00070 0.00000 -0.01145 -0.01101 1.88712 A25 1.91294 -0.00087 0.00000 -0.03107 -0.03226 1.88068 A26 1.52462 0.00071 0.00000 0.04504 0.04570 1.57033 A27 1.76791 0.00074 0.00000 -0.06719 -0.06748 1.70043 A28 2.21051 -0.00002 0.00000 -0.00250 -0.00274 2.20777 A29 1.87641 -0.00081 0.00000 0.00469 0.00316 1.87956 A30 2.06667 0.00061 0.00000 0.02310 0.02378 2.09045 A31 1.94720 0.00006 0.00000 -0.00061 -0.00077 1.94644 A32 1.84457 -0.00007 0.00000 -0.00765 -0.00737 1.83720 A33 1.95076 0.00073 0.00000 0.01805 0.01759 1.96835 A34 1.87055 0.00006 0.00000 -0.00644 -0.00651 1.86404 A35 1.94386 -0.00045 0.00000 0.00647 0.00647 1.95033 A36 1.90186 -0.00035 0.00000 -0.01216 -0.01197 1.88989 A37 1.96241 -0.00096 0.00000 -0.00988 -0.00970 1.95271 A38 1.93542 0.00098 0.00000 0.01795 0.01801 1.95343 A39 1.87227 0.00027 0.00000 -0.00662 -0.00683 1.86545 A40 1.94014 -0.00026 0.00000 0.00260 0.00240 1.94254 A41 1.89671 0.00031 0.00000 -0.00006 -0.00005 1.89666 A42 1.85176 -0.00029 0.00000 -0.00443 -0.00437 1.84739 A43 1.85896 0.00245 0.00000 0.01143 0.01179 1.87075 A44 2.30352 -0.00333 0.00000 -0.02708 -0.02755 2.27597 A45 2.11992 0.00092 0.00000 0.01701 0.01654 2.13646 A46 1.86831 -0.00257 0.00000 -0.01549 -0.01635 1.85195 A47 2.28087 0.00159 0.00000 0.01601 0.01629 2.29716 A48 2.13344 0.00099 0.00000 0.00031 0.00059 2.13403 A49 1.92039 0.00160 0.00000 0.00597 0.00527 1.92566 D1 -1.14781 -0.00164 0.00000 -0.01729 -0.01724 -1.16505 D2 -2.93876 0.00012 0.00000 -0.00633 -0.00630 -2.94506 D3 0.58390 0.00047 0.00000 -0.00139 -0.00126 0.58264 D4 1.77298 -0.00187 0.00000 -0.05936 -0.05928 1.71370 D5 -0.01797 -0.00011 0.00000 -0.04840 -0.04834 -0.06630 D6 -2.77849 0.00024 0.00000 -0.04346 -0.04330 -2.82179 D7 -0.04585 0.00003 0.00000 -0.00927 -0.00948 -0.05533 D8 2.86722 0.00046 0.00000 -0.01901 -0.01913 2.84809 D9 -2.96813 0.00039 0.00000 0.03448 0.03458 -2.93355 D10 -0.05506 0.00082 0.00000 0.02474 0.02493 -0.03013 D11 -1.08412 -0.00068 0.00000 -0.06022 -0.06061 -1.14472 D12 1.16013 -0.00028 0.00000 -0.04799 -0.04863 1.11150 D13 3.09781 -0.00088 0.00000 -0.05438 -0.05460 3.04321 D14 1.03127 -0.00048 0.00000 -0.07281 -0.07297 0.95830 D15 -3.00767 -0.00008 0.00000 -0.06058 -0.06099 -3.06866 D16 -1.06999 -0.00068 0.00000 -0.06697 -0.06697 -1.13696 D17 3.07727 0.00032 0.00000 -0.05793 -0.05842 3.01885 D18 -0.96167 0.00072 0.00000 -0.04571 -0.04644 -1.00811 D19 0.97601 0.00012 0.00000 -0.05209 -0.05241 0.92360 D20 -0.39418 -0.00018 0.00000 -0.00154 -0.00168 -0.39586 D21 -2.57841 0.00013 0.00000 -0.01137 -0.01140 -2.58982 D22 1.69004 -0.00019 0.00000 -0.01175 -0.01171 1.67833 D23 1.30793 -0.00079 0.00000 0.00161 0.00121 1.30914 D24 -0.87630 -0.00048 0.00000 -0.00822 -0.00852 -0.88482 D25 -2.89103 -0.00080 0.00000 -0.00860 -0.00883 -2.89985 D26 3.11210 0.00004 0.00000 0.00754 0.00746 3.11956 D27 0.92787 0.00035 0.00000 -0.00230 -0.00227 0.92560 D28 -1.08686 0.00003 0.00000 -0.00267 -0.00257 -1.08943 D29 1.17818 0.00086 0.00000 0.02030 0.01979 1.19797 D30 -1.73689 0.00091 0.00000 0.03806 0.03800 -1.69889 D31 2.96836 0.00087 0.00000 0.01739 0.01681 2.98517 D32 0.05330 0.00092 0.00000 0.03514 0.03501 0.08831 D33 -0.64426 -0.00028 0.00000 0.02925 0.02906 -0.61521 D34 2.72385 -0.00024 0.00000 0.04700 0.04726 2.77111 D35 -0.83961 -0.00122 0.00000 -0.07291 -0.07187 -0.91148 D36 1.39728 -0.00114 0.00000 -0.06373 -0.06365 1.33363 D37 -2.81845 -0.00033 0.00000 -0.03477 -0.03587 -2.85432 D38 -2.95478 -0.00084 0.00000 -0.08296 -0.08184 -3.03662 D39 -0.71790 -0.00076 0.00000 -0.07378 -0.07362 -0.79151 D40 1.34956 0.00005 0.00000 -0.04482 -0.04584 1.30372 D41 1.24473 -0.00059 0.00000 -0.06917 -0.06797 1.17677 D42 -2.80156 -0.00051 0.00000 -0.05999 -0.05975 -2.86131 D43 -0.73411 0.00030 0.00000 -0.03103 -0.03197 -0.76608 D44 2.95169 0.00057 0.00000 -0.00526 -0.00548 2.94621 D45 -1.30422 0.00063 0.00000 -0.01766 -0.01779 -1.32201 D46 0.76234 0.00056 0.00000 -0.02725 -0.02735 0.73498 D47 1.15775 0.00069 0.00000 0.03147 0.03166 1.18942 D48 -3.09815 0.00075 0.00000 0.01908 0.01935 -3.07881 D49 -1.03160 0.00068 0.00000 0.00948 0.00979 -1.02181 D50 -0.64968 -0.00047 0.00000 0.01537 0.01524 -0.63444 D51 1.37759 -0.00040 0.00000 0.00297 0.00293 1.38052 D52 -2.83904 -0.00048 0.00000 -0.00662 -0.00663 -2.84567 D53 -0.17708 -0.00058 0.00000 0.05577 0.05504 -0.12204 D54 -1.95326 -0.00081 0.00000 0.02218 0.02187 -1.93138 D55 1.73040 -0.00053 0.00000 -0.03389 -0.03453 1.69587 D56 1.64228 0.00013 0.00000 0.08214 0.08162 1.72390 D57 -0.13390 -0.00009 0.00000 0.04855 0.04846 -0.08544 D58 -2.73343 0.00019 0.00000 -0.00753 -0.00794 -2.74138 D59 -1.94102 -0.00080 0.00000 0.05030 0.04980 -1.89123 D60 2.56598 -0.00102 0.00000 0.01671 0.01664 2.58262 D61 -0.03355 -0.00074 0.00000 -0.03937 -0.03977 -0.07332 D62 -1.81341 0.00043 0.00000 0.02949 0.02902 -1.78439 D63 1.29183 0.00089 0.00000 0.05605 0.05610 1.34794 D64 2.79616 -0.00030 0.00000 0.03568 0.03508 2.83125 D65 -0.38178 0.00017 0.00000 0.06224 0.06216 -0.31961 D66 0.06343 0.00051 0.00000 0.06232 0.06166 0.12510 D67 -3.11451 0.00098 0.00000 0.08887 0.08874 -3.02577 D68 1.99871 -0.00043 0.00000 -0.06076 -0.06066 1.93806 D69 -1.09940 -0.00167 0.00000 -0.09899 -0.09844 -1.19784 D70 -0.00747 0.00051 0.00000 0.00165 0.00177 -0.00570 D71 -3.10559 -0.00073 0.00000 -0.03658 -0.03601 3.14158 D72 -2.65913 0.00095 0.00000 -0.04035 -0.04110 -2.70023 D73 0.52594 -0.00029 0.00000 -0.07858 -0.07888 0.44706 D74 -0.24632 0.00080 0.00000 0.02241 0.02227 -0.22405 D75 1.93532 0.00117 0.00000 0.04065 0.04055 1.97588 D76 -2.31625 0.00085 0.00000 0.03671 0.03659 -2.27966 D77 -2.43752 0.00051 0.00000 0.00439 0.00432 -2.43320 D78 -0.25587 0.00088 0.00000 0.02263 0.02260 -0.23327 D79 1.77574 0.00056 0.00000 0.01869 0.01863 1.79437 D80 1.78577 0.00093 0.00000 0.01606 0.01596 1.80173 D81 -2.31577 0.00129 0.00000 0.03429 0.03423 -2.28154 D82 -0.28415 0.00098 0.00000 0.03035 0.03027 -0.25389 D83 0.04836 -0.00007 0.00000 0.03904 0.03918 0.08754 D84 -3.13112 0.00087 0.00000 0.07103 0.07193 -3.05919 D85 -0.06842 -0.00028 0.00000 -0.06215 -0.06217 -0.13059 D86 3.10576 -0.00072 0.00000 -0.08640 -0.08656 3.01919 Item Value Threshold Converged? Maximum Force 0.014458 0.000450 NO RMS Force 0.001863 0.000300 NO Maximum Displacement 0.201576 0.001800 NO RMS Displacement 0.045007 0.001200 NO Predicted change in Energy=-2.058017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060464 0.042896 -0.115482 2 6 0 0.261390 -0.127432 0.222797 3 6 0 -0.789903 2.390964 0.133665 4 6 0 -1.591115 1.338076 -0.193937 5 1 0 -1.601729 -0.776803 -0.547158 6 1 0 -2.519041 1.483620 -0.711922 7 6 0 0.997379 0.842818 -1.701694 8 1 0 0.595230 0.060179 -2.298998 9 6 0 0.572812 2.146738 -1.671488 10 1 0 -0.170947 2.583481 -2.291416 11 1 0 -1.111469 3.398677 -0.049870 12 1 0 0.716883 -1.093286 0.108125 13 6 0 0.220083 2.202708 1.254879 14 1 0 0.922549 3.021990 1.297076 15 1 0 -0.360019 2.239472 2.171021 16 6 0 0.943571 0.825110 1.189675 17 1 0 1.989105 0.943086 0.966681 18 1 0 0.900111 0.363473 2.169859 19 6 0 1.699885 2.977026 -1.174966 20 6 0 2.429046 0.815870 -1.326110 21 8 0 2.751725 2.125670 -0.922125 22 8 0 1.771379 4.150204 -0.992908 23 8 0 3.227137 -0.065829 -1.318301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375043 0.000000 3 C 2.376700 2.730473 0.000000 4 C 1.401869 2.398574 1.363025 0.000000 5 H 1.072948 2.117953 3.340259 2.144199 0.000000 6 H 2.135152 3.346638 2.127959 1.072631 2.445020 7 C 2.718578 2.277440 2.993272 3.036267 3.272841 8 H 2.740322 2.550705 3.642664 3.293085 2.931913 9 C 3.084623 2.976096 2.274910 2.742202 3.813114 10 H 3.461287 3.722530 2.510217 2.822646 4.047355 11 H 3.356811 3.793750 1.073581 2.120587 4.233472 12 H 2.121290 1.074010 3.796189 3.365949 2.430127 13 C 2.860503 2.548814 1.520734 2.475296 3.929862 14 H 3.847423 3.392649 2.164303 3.373009 4.919756 15 H 3.247102 3.127932 2.087718 2.814451 4.245969 16 C 2.516237 1.519065 2.563589 2.932942 3.472933 17 H 3.358764 2.164341 3.242399 3.784313 4.259556 18 H 3.028104 2.107131 3.333610 3.569817 3.865438 19 C 4.165472 3.696034 2.873156 3.805162 5.038455 20 C 3.773565 2.826246 3.869560 4.209063 4.403467 21 O 4.418304 3.548110 3.705158 4.473345 5.245713 22 O 5.065490 4.696400 3.305186 4.455646 5.987649 23 O 4.454450 3.342819 4.927540 5.143024 4.941467 6 7 8 9 10 6 H 0.000000 7 C 3.708839 0.000000 8 H 3.774080 1.063494 0.000000 9 C 3.304550 1.371633 2.178990 0.000000 10 H 3.036123 2.177766 2.637070 1.062183 0.000000 11 H 2.467187 3.702456 4.372295 2.652131 2.563914 12 H 4.217122 2.665074 2.671987 3.699396 4.479358 13 C 3.447925 3.345865 4.166678 2.948080 3.588049 14 H 4.271673 3.707696 4.670247 3.114603 3.776942 15 H 3.680224 4.334870 5.063880 3.955205 4.479669 16 C 4.004920 2.891924 3.588495 3.173392 4.056108 17 H 4.840792 2.848473 3.658834 3.227166 4.239329 18 H 4.609772 3.902327 4.489501 4.247718 5.096918 19 C 4.499334 2.307770 3.315374 1.485331 2.213899 20 C 5.030575 1.480358 2.209176 2.310000 3.288803 21 O 5.313886 2.308932 3.288237 2.304267 3.259840 22 O 5.059380 3.469907 4.451685 2.431236 2.813071 23 O 5.982228 2.438124 2.811508 3.473562 4.417326 11 12 13 14 15 11 H 0.000000 12 H 4.852377 0.000000 13 C 2.214891 3.524972 0.000000 14 H 2.468478 4.288519 1.080029 0.000000 15 H 2.615491 4.064792 1.084982 1.738129 0.000000 16 C 3.518936 2.213906 1.557390 2.199604 2.159353 17 H 4.083732 2.549996 2.190695 2.359776 2.940992 18 H 4.264519 2.531100 2.163889 2.798208 2.259934 19 C 3.057342 4.379504 2.948479 2.591768 3.997851 20 C 4.564529 2.938266 3.669379 3.744009 4.694193 21 O 4.160005 3.945082 3.339834 3.012329 4.389014 22 O 3.124888 5.460624 3.354371 2.690242 4.266637 23 O 5.695193 3.064594 4.561786 4.656818 5.509761 16 17 18 19 20 16 C 0.000000 17 H 1.075540 0.000000 18 H 1.084324 1.723223 0.000000 19 C 3.285465 2.967694 4.319509 0.000000 20 C 2.921626 2.338081 3.842409 2.285851 0.000000 21 O 3.069296 2.355351 4.011755 1.376627 1.408155 22 O 4.062657 3.764704 5.010143 1.189370 3.414869 23 O 3.506907 2.787791 4.215046 3.407640 1.189287 21 22 23 21 O 0.000000 22 O 2.250516 0.000000 23 O 2.277200 4.472141 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 2.185137 1.017270 -0.543174 2 6 0 1.184787 1.450718 0.294780 3 6 0 1.563281 -1.228135 -0.073963 4 6 0 2.357509 -0.357205 -0.758449 5 1 0 2.657692 1.718735 -1.203367 6 1 0 2.939275 -0.677269 -1.600854 7 6 0 -0.458667 0.723759 -1.104264 8 1 0 -0.185297 1.424003 -1.856558 9 6 0 -0.337742 -0.640609 -1.176752 10 1 0 -0.021406 -1.202853 -2.020580 11 1 0 1.566017 -2.274110 -0.315836 12 1 0 0.932079 2.494222 0.321886 13 6 0 1.164964 -0.869668 1.349229 14 1 0 0.389462 -1.523436 1.720237 15 1 0 2.048675 -1.059172 1.949502 16 6 0 0.779312 0.630879 1.507633 17 1 0 -0.265296 0.743618 1.737569 18 1 0 1.315263 1.039203 2.357214 19 6 0 -1.306267 -1.231164 -0.217893 20 6 0 -1.570797 1.039004 -0.179470 21 8 0 -1.961507 -0.186385 0.393826 22 8 0 -1.536763 -2.368438 0.043027 23 8 0 -2.094925 2.068319 0.103737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2073254 0.8948499 0.6850995 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9601824833 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.014568 -0.003699 -0.004141 Ang= 1.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602068890 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0019 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 0.006153029 -0.001441055 0.001569119 2 6 -0.007392018 0.000610268 -0.000328198 3 6 -0.000105495 0.003638014 0.003301153 4 6 -0.000028369 -0.006334913 -0.001839840 5 1 -0.000611710 0.000190104 -0.000062679 6 1 -0.000283109 0.001647013 0.000235110 7 6 0.001937946 0.002255326 -0.002780808 8 1 0.000325065 0.000038342 0.000129140 9 6 0.002418632 -0.002585614 0.000559426 10 1 -0.002569463 0.000540796 0.001584329 11 1 0.000047615 -0.000076668 -0.000697686 12 1 0.000677583 0.000224324 -0.000340820 13 6 0.000125035 -0.000209173 -0.000041388 14 1 0.000527104 -0.000376223 -0.001646834 15 1 0.000556541 0.000842138 0.000439379 16 6 -0.001353238 0.000356161 0.000543886 17 1 0.000477616 -0.000037823 0.000630405 18 1 -0.001403096 -0.000059162 0.000185413 19 6 -0.007318392 0.001768979 -0.004406896 20 6 -0.001354384 0.003991473 0.000538552 21 8 0.008518044 -0.011786025 0.000209188 22 8 -0.000063101 0.006649922 0.001520519 23 8 0.000718167 0.000153796 0.000699528 ------------------------------------------------------------------- Cartesian Forces: Max 0.011786025 RMS 0.002876820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010332459 RMS 0.001333433 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04843 -0.00348 0.00493 0.01103 0.01219 Eigenvalues --- 0.01605 0.01765 0.01821 0.02230 0.02384 Eigenvalues --- 0.02760 0.02950 0.02983 0.03284 0.03542 Eigenvalues --- 0.03696 0.04237 0.04524 0.04681 0.04856 Eigenvalues --- 0.05196 0.05466 0.05516 0.05998 0.06906 Eigenvalues --- 0.07410 0.08268 0.09244 0.09522 0.09773 Eigenvalues --- 0.09832 0.10864 0.11255 0.12789 0.13214 Eigenvalues --- 0.14121 0.16888 0.17173 0.20604 0.20862 Eigenvalues --- 0.23878 0.25543 0.27252 0.27999 0.28945 Eigenvalues --- 0.29105 0.29595 0.29708 0.29999 0.30054 Eigenvalues --- 0.30128 0.30289 0.30697 0.30726 0.30929 Eigenvalues --- 0.32119 0.33212 0.35174 0.36691 0.41764 Eigenvalues --- 0.71236 0.77926 0.98049 Eigenvectors required to have negative eigenvalues: R8 R4 D65 D46 D33 1 0.56740 0.54728 0.14952 -0.14606 0.14301 D73 D58 D60 D45 R2 1 -0.14230 -0.13546 0.13304 -0.12728 0.12364 RFO step: Lambda0=1.643281827D-04 Lambda=-5.14450304D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07332638 RMS(Int)= 0.00272458 Iteration 2 RMS(Cart)= 0.00339831 RMS(Int)= 0.00075829 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00075828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59846 -0.00535 0.00000 -0.02015 -0.02001 2.57845 R2 2.64915 -0.00081 0.00000 -0.02235 -0.02257 2.62658 R3 2.02758 0.00019 0.00000 0.00069 0.00069 2.02827 R4 4.30374 0.00290 0.00000 -0.07492 -0.07498 4.22875 R5 2.02958 0.00012 0.00000 0.00186 0.00186 2.03144 R6 2.87062 0.00063 0.00000 0.00319 0.00296 2.87358 R7 2.57574 0.00292 0.00000 0.03584 0.03549 2.61123 R8 4.29896 0.00021 0.00000 -0.07496 -0.07501 4.22395 R9 2.02877 0.00003 0.00000 -0.00037 -0.00037 2.02840 R10 2.87377 -0.00108 0.00000 -0.00759 -0.00704 2.86673 R11 2.02698 0.00035 0.00000 0.00192 0.00192 2.02890 R12 2.00971 -0.00022 0.00000 -0.00054 -0.00054 2.00917 R13 2.59201 -0.00016 0.00000 0.01079 0.01072 2.60273 R14 2.79747 0.00024 0.00000 -0.00246 -0.00223 2.79524 R15 2.00723 0.00110 0.00000 0.00508 0.00508 2.01231 R16 2.80687 0.00062 0.00000 -0.00521 -0.00539 2.80148 R17 2.04096 -0.00001 0.00000 0.00079 0.00079 2.04175 R18 2.05032 0.00010 0.00000 0.00032 0.00032 2.05064 R19 2.94304 -0.00080 0.00000 -0.00404 -0.00364 2.93940 R20 2.03248 0.00033 0.00000 0.00413 0.00413 2.03660 R21 2.04908 0.00025 0.00000 0.00083 0.00083 2.04991 R22 2.60145 0.01033 0.00000 0.07093 0.07068 2.67213 R23 2.24758 0.00679 0.00000 0.00680 0.00680 2.25438 R24 2.66103 -0.00478 0.00000 -0.03459 -0.03448 2.62655 R25 2.24743 0.00037 0.00000 0.00464 0.00464 2.25206 A1 2.08530 0.00036 0.00000 -0.00932 -0.00972 2.07558 A2 2.08208 0.00040 0.00000 0.02106 0.02121 2.10328 A3 2.08559 -0.00071 0.00000 -0.01209 -0.01178 2.07381 A4 1.62082 0.00042 0.00000 0.02175 0.02246 1.64328 A5 2.08613 -0.00045 0.00000 0.00945 0.00909 2.09523 A6 2.10670 0.00037 0.00000 -0.00920 -0.01065 2.09605 A7 1.72728 -0.00029 0.00000 -0.01263 -0.01194 1.71534 A8 1.69671 0.00002 0.00000 0.02733 0.02594 1.72266 A9 2.02797 0.00003 0.00000 -0.01398 -0.01289 2.01508 A10 1.64934 -0.00082 0.00000 -0.01773 -0.01754 1.63180 A11 2.10356 0.00046 0.00000 -0.00379 -0.00398 2.09958 A12 2.06233 -0.00046 0.00000 0.01451 0.01370 2.07603 A13 1.71584 -0.00051 0.00000 -0.00537 -0.00477 1.71107 A14 1.74560 0.00082 0.00000 -0.00590 -0.00687 1.73873 A15 2.02770 0.00024 0.00000 0.00226 0.00286 2.03056 A16 2.06885 -0.00002 0.00000 0.00885 0.00793 2.07678 A17 2.07128 0.00156 0.00000 0.02499 0.02544 2.09673 A18 2.11738 -0.00155 0.00000 -0.03535 -0.03486 2.08252 A19 1.60969 -0.00042 0.00000 -0.01746 -0.01694 1.59274 A20 1.86122 -0.00107 0.00000 -0.00375 -0.00566 1.85556 A21 1.66131 0.00107 0.00000 0.03330 0.03429 1.69560 A22 2.20794 0.00026 0.00000 0.00144 0.00212 2.21006 A23 2.08840 -0.00086 0.00000 -0.00625 -0.00616 2.08224 A24 1.88712 0.00082 0.00000 0.00106 0.00045 1.88757 A25 1.88068 0.00066 0.00000 0.01649 0.01465 1.89533 A26 1.57033 -0.00119 0.00000 -0.01875 -0.01781 1.55252 A27 1.70043 0.00051 0.00000 -0.01000 -0.00922 1.69121 A28 2.20777 0.00018 0.00000 0.00043 0.00114 2.20891 A29 1.87956 0.00016 0.00000 0.00470 0.00432 1.88388 A30 2.09045 -0.00027 0.00000 0.00105 0.00065 2.09111 A31 1.94644 0.00005 0.00000 -0.00595 -0.00495 1.94148 A32 1.83720 0.00031 0.00000 0.01323 0.01418 1.85138 A33 1.96835 -0.00077 0.00000 -0.00440 -0.00755 1.96080 A34 1.86404 0.00004 0.00000 -0.00640 -0.00686 1.85718 A35 1.95033 0.00042 0.00000 0.00115 0.00176 1.95209 A36 1.88989 -0.00002 0.00000 0.00330 0.00449 1.89438 A37 1.95271 0.00070 0.00000 0.01709 0.01333 1.96604 A38 1.95343 -0.00020 0.00000 -0.00854 -0.00716 1.94627 A39 1.86545 -0.00016 0.00000 -0.00995 -0.00897 1.85647 A40 1.94254 -0.00044 0.00000 -0.00758 -0.00689 1.93566 A41 1.89666 -0.00022 0.00000 -0.00389 -0.00224 1.89442 A42 1.84739 0.00031 0.00000 0.01252 0.01190 1.85929 A43 1.87075 -0.00171 0.00000 -0.01463 -0.01540 1.85535 A44 2.27597 0.00053 0.00000 0.01909 0.01946 2.29543 A45 2.13646 0.00118 0.00000 -0.00451 -0.00415 2.13231 A46 1.85195 0.00206 0.00000 0.01485 0.01467 1.86663 A47 2.29716 -0.00009 0.00000 -0.01394 -0.01386 2.28330 A48 2.13403 -0.00197 0.00000 -0.00099 -0.00093 2.13310 A49 1.92566 -0.00124 0.00000 -0.00775 -0.00830 1.91736 D1 -1.16505 -0.00033 0.00000 -0.01175 -0.01112 -1.17617 D2 -2.94506 -0.00016 0.00000 -0.01152 -0.01231 -2.95736 D3 0.58264 0.00001 0.00000 0.03219 0.03112 0.61377 D4 1.71370 -0.00025 0.00000 -0.01506 -0.01421 1.69950 D5 -0.06630 -0.00008 0.00000 -0.01483 -0.01539 -0.08170 D6 -2.82179 0.00009 0.00000 0.02888 0.02804 -2.79375 D7 -0.05533 0.00011 0.00000 0.02998 0.02996 -0.02537 D8 2.84809 -0.00012 0.00000 0.01817 0.01823 2.86632 D9 -2.93355 -0.00014 0.00000 0.02827 0.02798 -2.90557 D10 -0.03013 -0.00037 0.00000 0.01646 0.01625 -0.01389 D11 -1.14472 0.00057 0.00000 -0.06030 -0.06010 -1.20482 D12 1.11150 0.00036 0.00000 -0.06714 -0.06627 1.04523 D13 3.04321 0.00139 0.00000 -0.05501 -0.05480 2.98841 D14 0.95830 0.00015 0.00000 -0.04791 -0.04793 0.91037 D15 -3.06866 -0.00006 0.00000 -0.05475 -0.05410 -3.12276 D16 -1.13696 0.00097 0.00000 -0.04263 -0.04263 -1.17958 D17 3.01885 0.00012 0.00000 -0.05856 -0.05781 2.96104 D18 -1.00811 -0.00009 0.00000 -0.06540 -0.06398 -1.07209 D19 0.92360 0.00094 0.00000 -0.05327 -0.05251 0.87109 D20 -0.39586 -0.00075 0.00000 -0.12997 -0.13055 -0.52641 D21 -2.58982 -0.00056 0.00000 -0.12658 -0.12615 -2.71597 D22 1.67833 -0.00073 0.00000 -0.13122 -0.13140 1.54693 D23 1.30914 -0.00017 0.00000 -0.08934 -0.09050 1.21864 D24 -0.88482 0.00003 0.00000 -0.08595 -0.08610 -0.97092 D25 -2.89985 -0.00014 0.00000 -0.09060 -0.09135 -2.99120 D26 3.11956 -0.00048 0.00000 -0.09259 -0.09369 3.02587 D27 0.92560 -0.00028 0.00000 -0.08920 -0.08929 0.83632 D28 -1.08943 -0.00046 0.00000 -0.09384 -0.09454 -1.18397 D29 1.19797 0.00035 0.00000 -0.01365 -0.01423 1.18374 D30 -1.69889 0.00014 0.00000 -0.01029 -0.01111 -1.71001 D31 2.98517 -0.00066 0.00000 -0.03179 -0.03139 2.95378 D32 0.08831 -0.00088 0.00000 -0.02843 -0.02828 0.06003 D33 -0.61521 -0.00003 0.00000 0.00019 0.00105 -0.61415 D34 2.77111 -0.00024 0.00000 0.00355 0.00417 2.77528 D35 -0.91148 0.00052 0.00000 -0.06723 -0.06757 -0.97905 D36 1.33363 0.00039 0.00000 -0.07023 -0.07002 1.26361 D37 -2.85432 -0.00003 0.00000 -0.07274 -0.07241 -2.92674 D38 -3.03662 0.00032 0.00000 -0.05845 -0.05898 -3.09560 D39 -0.79151 0.00020 0.00000 -0.06145 -0.06143 -0.85294 D40 1.30372 -0.00022 0.00000 -0.06396 -0.06382 1.23990 D41 1.17677 0.00000 0.00000 -0.05776 -0.05889 1.11787 D42 -2.86131 -0.00013 0.00000 -0.06077 -0.06134 -2.92265 D43 -0.76608 -0.00055 0.00000 -0.06327 -0.06374 -0.82981 D44 2.94621 -0.00113 0.00000 -0.11411 -0.11458 2.83163 D45 -1.32201 -0.00088 0.00000 -0.11709 -0.11713 -1.43914 D46 0.73498 -0.00112 0.00000 -0.10725 -0.10696 0.62802 D47 1.18942 -0.00052 0.00000 -0.09404 -0.09377 1.09564 D48 -3.07881 -0.00027 0.00000 -0.09703 -0.09632 3.10806 D49 -1.02181 -0.00051 0.00000 -0.08719 -0.08615 -1.10796 D50 -0.63444 -0.00045 0.00000 -0.08527 -0.08533 -0.71978 D51 1.38052 -0.00021 0.00000 -0.08825 -0.08788 1.29264 D52 -2.84567 -0.00045 0.00000 -0.07841 -0.07771 -2.92338 D53 -0.12204 0.00091 0.00000 0.08906 0.08975 -0.03229 D54 -1.93138 0.00187 0.00000 0.10020 0.10084 -1.83054 D55 1.69587 0.00182 0.00000 0.08647 0.08720 1.78306 D56 1.72390 -0.00044 0.00000 0.06307 0.06326 1.78716 D57 -0.08544 0.00053 0.00000 0.07421 0.07435 -0.01109 D58 -2.74138 0.00048 0.00000 0.06049 0.06071 -2.68067 D59 -1.89123 -0.00017 0.00000 0.05300 0.05355 -1.83768 D60 2.58262 0.00079 0.00000 0.06414 0.06464 2.64726 D61 -0.07332 0.00074 0.00000 0.05041 0.05099 -0.02233 D62 -1.78439 0.00011 0.00000 -0.02174 -0.02011 -1.80450 D63 1.34794 0.00009 0.00000 -0.03107 -0.02992 1.31801 D64 2.83125 0.00010 0.00000 -0.01991 -0.01928 2.81197 D65 -0.31961 0.00008 0.00000 -0.02924 -0.02909 -0.34870 D66 0.12510 -0.00046 0.00000 -0.01291 -0.01286 0.11224 D67 -3.02577 -0.00048 0.00000 -0.02224 -0.02267 -3.04844 D68 1.93806 0.00061 0.00000 -0.05331 -0.05448 1.88358 D69 -1.19784 0.00093 0.00000 -0.04393 -0.04515 -1.24299 D70 -0.00570 -0.00034 0.00000 -0.06847 -0.06783 -0.07353 D71 3.14158 -0.00003 0.00000 -0.05909 -0.05850 3.08308 D72 -2.70023 -0.00053 0.00000 -0.08081 -0.08045 -2.78068 D73 0.44706 -0.00021 0.00000 -0.07143 -0.07112 0.37594 D74 -0.22405 0.00045 0.00000 0.14955 0.14945 -0.07460 D75 1.97588 0.00038 0.00000 0.14555 0.14483 2.12071 D76 -2.27966 0.00037 0.00000 0.15411 0.15402 -2.12564 D77 -2.43320 0.00066 0.00000 0.16022 0.16074 -2.27246 D78 -0.23327 0.00059 0.00000 0.15621 0.15612 -0.07715 D79 1.79437 0.00058 0.00000 0.16477 0.16531 1.95968 D80 1.80173 0.00038 0.00000 0.16533 0.16532 1.96705 D81 -2.28154 0.00031 0.00000 0.16132 0.16071 -2.12083 D82 -0.25389 0.00030 0.00000 0.16989 0.16989 -0.08399 D83 0.08754 -0.00011 0.00000 0.06009 0.05953 0.14707 D84 -3.05919 -0.00040 0.00000 0.05173 0.05137 -3.00782 D85 -0.13059 0.00047 0.00000 -0.03076 -0.03032 -0.16091 D86 3.01919 0.00048 0.00000 -0.02241 -0.02145 2.99775 Item Value Threshold Converged? Maximum Force 0.010332 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.319193 0.001800 NO RMS Displacement 0.073240 0.001200 NO Predicted change in Energy=-3.554888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065339 0.039305 -0.147945 2 6 0 0.245637 -0.141226 0.184453 3 6 0 -0.753295 2.388162 0.149502 4 6 0 -1.578286 1.330645 -0.182808 5 1 0 -1.624427 -0.752145 -0.609499 6 1 0 -2.511587 1.526742 -0.675978 7 6 0 1.020043 0.840316 -1.671468 8 1 0 0.668373 0.036219 -2.271603 9 6 0 0.535055 2.129342 -1.658636 10 1 0 -0.258537 2.514463 -2.255163 11 1 0 -1.067345 3.398164 -0.033314 12 1 0 0.706313 -1.103750 0.054330 13 6 0 0.289518 2.193296 1.233882 14 1 0 1.051154 2.958170 1.186444 15 1 0 -0.227984 2.334106 2.177238 16 6 0 0.902670 0.763913 1.214674 17 1 0 1.971133 0.805581 1.079987 18 1 0 0.731202 0.301989 2.181080 19 6 0 1.633027 3.025989 -1.224788 20 6 0 2.445263 0.880309 -1.277630 21 8 0 2.724394 2.188102 -0.898674 22 8 0 1.689591 4.212896 -1.118863 23 8 0 3.267026 0.018122 -1.237819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364455 0.000000 3 C 2.388090 2.719722 0.000000 4 C 1.389925 2.372336 1.381803 0.000000 5 H 1.073315 2.121490 3.346114 2.126549 0.000000 6 H 2.140776 3.335377 2.124865 1.073649 2.446384 7 C 2.703989 2.237760 2.975984 3.034443 3.264496 8 H 2.741476 2.498481 3.662585 3.329577 2.939565 9 C 3.035079 2.938745 2.235217 2.698554 3.750603 10 H 3.349284 3.641236 2.458282 2.727236 3.904432 11 H 3.360815 3.781352 1.073384 2.134957 4.226984 12 H 2.118074 1.074991 3.785889 3.346925 2.448805 13 C 2.895645 2.559926 1.517008 2.497972 3.966971 14 H 3.844464 3.355458 2.157821 3.381957 4.914324 15 H 3.372499 3.212908 2.095373 2.898286 4.386444 16 C 2.500969 1.520633 2.552449 2.903322 3.465870 17 H 3.363801 2.162351 3.285251 3.803777 4.267192 18 H 2.953120 2.102078 3.268510 3.461189 3.800988 19 C 4.166659 3.733907 2.826663 3.777888 5.026319 20 C 3.782565 2.831886 3.813280 4.194089 4.435503 21 O 4.420746 3.569758 3.637721 4.445306 5.257463 22 O 5.094230 4.768859 3.302438 4.456746 5.991144 23 O 4.467399 3.343208 4.868750 5.129601 4.991434 6 7 8 9 10 6 H 0.000000 7 C 3.732907 0.000000 8 H 3.857438 1.063206 0.000000 9 C 3.257418 1.377304 2.185102 0.000000 10 H 2.923295 2.185918 2.645964 1.064871 0.000000 11 H 2.449709 3.685556 4.396059 2.611372 2.524225 12 H 4.219919 2.618434 2.590547 3.662850 4.399563 13 C 3.455148 3.287138 4.133394 2.903625 3.546400 14 H 4.267402 3.557236 4.543392 3.007955 3.709020 15 H 3.742662 4.312947 5.086839 3.916387 4.436174 16 C 3.976635 2.889537 3.569112 3.202413 4.056180 17 H 4.868087 2.911406 3.677263 3.363737 4.360612 18 H 4.492046 3.900686 4.461050 4.256890 5.055183 19 C 4.441481 2.313533 3.311360 1.482478 2.213899 20 C 5.034901 1.479176 2.204044 2.313903 3.307048 21 O 5.282280 2.306198 3.277615 2.318232 3.293091 22 O 5.006143 3.482522 4.451554 2.442439 2.823306 23 O 5.998664 2.431663 2.796790 3.478219 4.438052 11 12 13 14 15 11 H 0.000000 12 H 4.839501 0.000000 13 C 2.213271 3.526410 0.000000 14 H 2.483836 4.230813 1.080449 0.000000 15 H 2.592930 4.147107 1.085152 1.734163 0.000000 16 C 3.518197 2.207513 1.555462 2.199456 2.161114 17 H 4.146478 2.509439 2.185696 2.343359 2.894212 18 H 4.210061 2.549467 2.160859 2.854289 2.247121 19 C 2.974917 4.421502 2.922918 2.481373 3.939015 20 C 4.497370 2.955428 3.560740 3.511796 4.603899 21 O 4.073129 3.977079 3.236733 2.782167 4.266039 22 O 3.072931 5.532625 3.402117 2.701182 4.251027 23 O 5.626925 3.079853 4.439171 4.408063 5.407540 16 17 18 19 20 16 C 0.000000 17 H 1.077725 0.000000 18 H 1.084765 1.733044 0.000000 19 C 3.406080 3.218154 4.453470 0.000000 20 C 2.933380 2.405980 3.903221 2.294878 0.000000 21 O 3.132608 2.528610 4.124939 1.414031 1.389909 22 O 4.237939 4.064973 5.206086 1.192966 3.420875 23 O 3.487277 2.769775 4.266128 3.423067 1.191740 21 22 23 21 O 0.000000 22 O 2.284533 0.000000 23 O 2.262362 4.483144 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 2.243245 0.849912 -0.617854 2 6 0 1.283867 1.405036 0.177865 3 6 0 1.449723 -1.305853 0.034813 4 6 0 2.323598 -0.534783 -0.707597 5 1 0 2.760053 1.446407 -1.345252 6 1 0 2.884092 -0.991855 -1.501104 7 6 0 -0.412522 0.714706 -1.107935 8 1 0 -0.129381 1.385835 -1.882418 9 6 0 -0.336582 -0.660045 -1.143425 10 1 0 0.008472 -1.255511 -1.956019 11 1 0 1.373477 -2.361567 -0.143531 12 1 0 1.092333 2.461860 0.132655 13 6 0 1.033125 -0.823927 1.411587 14 1 0 0.140493 -1.330013 1.749902 15 1 0 1.828602 -1.120831 2.087325 16 6 0 0.881168 0.722761 1.475808 17 1 0 -0.116823 0.999047 1.774425 18 1 0 1.548891 1.103494 2.241252 19 6 0 -1.363425 -1.198060 -0.219371 20 6 0 -1.506906 1.092101 -0.187144 21 8 0 -1.954133 -0.079389 0.412392 22 8 0 -1.694200 -2.316709 0.030392 23 8 0 -1.971912 2.157603 0.075000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028789 0.9004201 0.6863415 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4395006288 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999367 0.020729 0.001722 0.028846 Ang= 4.08 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602928701 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0020 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 -0.010637727 0.000945864 -0.003350056 2 6 0.012715384 -0.001842733 0.000535535 3 6 -0.000846971 -0.007746682 -0.004947802 4 6 0.001371443 0.010003370 0.003186512 5 1 0.000803558 -0.000986179 0.000779684 6 1 -0.000158646 -0.001561594 0.000449646 7 6 -0.001938288 -0.002286559 0.003316616 8 1 -0.000040370 0.000655917 -0.001309952 9 6 -0.002237899 0.003987437 0.002195546 10 1 0.002649273 -0.000123848 -0.001185430 11 1 -0.000956598 -0.000013331 0.000410608 12 1 -0.000461744 0.000426835 -0.000035664 13 6 -0.001115418 0.001426868 0.000478125 14 1 -0.000021773 -0.000681178 -0.000356578 15 1 0.000011679 0.000418404 -0.000168584 16 6 0.000519179 -0.000205178 0.000208925 17 1 0.000401086 -0.001215286 0.000520214 18 1 0.000028631 -0.000232026 -0.000367285 19 6 0.006102656 -0.001470330 0.000836473 20 6 0.000590739 -0.001929676 0.000542521 21 8 -0.006865513 0.009606693 -0.002750067 22 8 0.000142926 -0.006289392 0.000598860 23 8 -0.000055604 -0.000887396 0.000412153 ------------------------------------------------------------------- Cartesian Forces: Max 0.012715384 RMS 0.003383116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009400957 RMS 0.001453963 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04924 0.00064 0.00479 0.01100 0.01242 Eigenvalues --- 0.01610 0.01766 0.01821 0.02233 0.02384 Eigenvalues --- 0.02768 0.02947 0.03005 0.03286 0.03544 Eigenvalues --- 0.03701 0.04245 0.04541 0.04693 0.04865 Eigenvalues --- 0.05205 0.05479 0.05517 0.06012 0.06910 Eigenvalues --- 0.07487 0.08280 0.09256 0.09573 0.09777 Eigenvalues --- 0.09878 0.10872 0.11281 0.12796 0.13279 Eigenvalues --- 0.14143 0.16914 0.17211 0.20616 0.20988 Eigenvalues --- 0.23941 0.25593 0.27307 0.28151 0.29007 Eigenvalues --- 0.29264 0.29656 0.29727 0.30009 0.30057 Eigenvalues --- 0.30134 0.30305 0.30718 0.30782 0.30996 Eigenvalues --- 0.32480 0.33275 0.35255 0.36812 0.41823 Eigenvalues --- 0.71405 0.77990 0.98123 Eigenvectors required to have negative eigenvalues: R8 R4 D65 D33 D58 1 -0.56738 -0.55096 -0.15059 -0.14330 0.14160 D73 D46 R2 D60 D3 1 0.13319 0.13194 -0.12423 -0.12399 0.12343 RFO step: Lambda0=2.711035006D-04 Lambda=-2.14023343D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03869835 RMS(Int)= 0.00098091 Iteration 2 RMS(Cart)= 0.00122338 RMS(Int)= 0.00026707 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00026707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57845 0.00940 0.00000 0.03055 0.03055 2.60900 R2 2.62658 0.00214 0.00000 0.01335 0.01325 2.63982 R3 2.02827 -0.00003 0.00000 -0.00019 -0.00019 2.02808 R4 4.22875 -0.00216 0.00000 0.03334 0.03351 4.26226 R5 2.03144 -0.00058 0.00000 -0.00346 -0.00346 2.02798 R6 2.87358 -0.00121 0.00000 -0.00447 -0.00432 2.86926 R7 2.61123 -0.00531 0.00000 -0.03111 -0.03122 2.58001 R8 4.22395 -0.00065 0.00000 0.09432 0.09419 4.31814 R9 2.02840 0.00020 0.00000 0.00176 0.00176 2.03016 R10 2.86673 0.00083 0.00000 0.00214 0.00202 2.86875 R11 2.02890 -0.00035 0.00000 -0.00201 -0.00201 2.02689 R12 2.00917 0.00026 0.00000 -0.00042 -0.00042 2.00875 R13 2.60273 0.00075 0.00000 -0.00814 -0.00801 2.59472 R14 2.79524 0.00002 0.00000 0.00751 0.00744 2.80268 R15 2.01231 -0.00136 0.00000 -0.00574 -0.00574 2.00658 R16 2.80148 -0.00126 0.00000 -0.00401 -0.00390 2.79758 R17 2.04175 -0.00048 0.00000 -0.00474 -0.00474 2.03701 R18 2.05064 -0.00010 0.00000 -0.00103 -0.00103 2.04961 R19 2.93940 0.00126 0.00000 0.00859 0.00863 2.94803 R20 2.03660 0.00029 0.00000 0.00440 0.00440 2.04101 R21 2.04991 -0.00023 0.00000 0.00016 0.00016 2.05007 R22 2.67213 -0.00883 0.00000 -0.04274 -0.04275 2.62938 R23 2.25438 -0.00620 0.00000 -0.00293 -0.00293 2.25145 R24 2.62655 0.00309 0.00000 0.00708 0.00697 2.63352 R25 2.25206 0.00062 0.00000 -0.00913 -0.00913 2.24294 A1 2.07558 -0.00126 0.00000 0.00048 0.00014 2.07572 A2 2.10328 -0.00054 0.00000 -0.02219 -0.02208 2.08121 A3 2.07381 0.00179 0.00000 0.02429 0.02446 2.09827 A4 1.64328 -0.00021 0.00000 0.00292 0.00319 1.64647 A5 2.09523 0.00065 0.00000 0.00160 0.00154 2.09677 A6 2.09605 -0.00081 0.00000 -0.01447 -0.01474 2.08131 A7 1.71534 0.00050 0.00000 0.00384 0.00378 1.71913 A8 1.72266 -0.00008 0.00000 0.00678 0.00651 1.72917 A9 2.01508 0.00007 0.00000 0.00718 0.00742 2.02249 A10 1.63180 0.00221 0.00000 0.02483 0.02533 1.65714 A11 2.09958 -0.00110 0.00000 -0.00555 -0.00566 2.09392 A12 2.07603 0.00086 0.00000 0.02001 0.01985 2.09588 A13 1.71107 0.00010 0.00000 0.00397 0.00377 1.71484 A14 1.73873 -0.00149 0.00000 -0.04161 -0.04205 1.69668 A15 2.03056 -0.00012 0.00000 -0.00938 -0.00918 2.02138 A16 2.07678 0.00032 0.00000 0.00033 -0.00012 2.07666 A17 2.09673 -0.00163 0.00000 -0.02009 -0.01991 2.07682 A18 2.08252 0.00130 0.00000 0.02105 0.02129 2.10381 A19 1.59274 0.00046 0.00000 0.00329 0.00341 1.59615 A20 1.85556 0.00114 0.00000 0.02568 0.02569 1.88125 A21 1.69560 -0.00100 0.00000 -0.03047 -0.03040 1.66520 A22 2.21006 -0.00047 0.00000 -0.00664 -0.00658 2.20348 A23 2.08224 0.00088 0.00000 0.01079 0.01077 2.09301 A24 1.88757 -0.00071 0.00000 -0.00445 -0.00449 1.88308 A25 1.89533 -0.00068 0.00000 -0.03016 -0.03027 1.86506 A26 1.55252 0.00057 0.00000 0.01047 0.01050 1.56302 A27 1.69121 0.00065 0.00000 0.00725 0.00736 1.69857 A28 2.20891 0.00021 0.00000 0.00477 0.00505 2.21397 A29 1.88388 -0.00050 0.00000 0.00047 0.00021 1.88409 A30 2.09111 0.00006 0.00000 0.00060 0.00047 2.09158 A31 1.94148 -0.00012 0.00000 -0.00118 -0.00057 1.94092 A32 1.85138 -0.00079 0.00000 0.00126 0.00160 1.85298 A33 1.96080 0.00139 0.00000 0.00622 0.00464 1.96544 A34 1.85718 0.00027 0.00000 -0.00600 -0.00624 1.85094 A35 1.95209 -0.00104 0.00000 -0.00190 -0.00139 1.95070 A36 1.89438 0.00025 0.00000 0.00114 0.00152 1.89590 A37 1.96604 -0.00107 0.00000 -0.00014 -0.00147 1.96457 A38 1.94627 -0.00026 0.00000 0.00390 0.00416 1.95043 A39 1.85647 0.00029 0.00000 -0.01400 -0.01358 1.84289 A40 1.93566 0.00107 0.00000 0.01524 0.01573 1.95139 A41 1.89442 0.00043 0.00000 -0.00036 -0.00019 1.89423 A42 1.85929 -0.00044 0.00000 -0.00655 -0.00675 1.85254 A43 1.85535 0.00180 0.00000 0.00857 0.00858 1.86393 A44 2.29543 -0.00002 0.00000 -0.00150 -0.00152 2.29391 A45 2.13231 -0.00179 0.00000 -0.00720 -0.00723 2.12508 A46 1.86663 -0.00177 0.00000 -0.00545 -0.00572 1.86091 A47 2.28330 0.00033 0.00000 -0.00091 -0.00079 2.28251 A48 2.13310 0.00144 0.00000 0.00651 0.00662 2.13973 A49 1.91736 0.00123 0.00000 0.00734 0.00709 1.92445 D1 -1.17617 0.00069 0.00000 -0.00467 -0.00445 -1.18062 D2 -2.95736 0.00010 0.00000 -0.01127 -0.01114 -2.96851 D3 0.61377 0.00031 0.00000 0.00212 0.00206 0.61582 D4 1.69950 0.00095 0.00000 0.01013 0.01018 1.70968 D5 -0.08170 0.00036 0.00000 0.00354 0.00349 -0.07821 D6 -2.79375 0.00057 0.00000 0.01692 0.01669 -2.77706 D7 -0.02537 0.00030 0.00000 0.02066 0.02073 -0.00464 D8 2.86632 0.00043 0.00000 0.02954 0.02951 2.89582 D9 -2.90557 0.00039 0.00000 0.01320 0.01315 -2.89243 D10 -0.01389 0.00052 0.00000 0.02208 0.02192 0.00804 D11 -1.20482 -0.00073 0.00000 -0.00820 -0.00822 -1.21305 D12 1.04523 -0.00076 0.00000 -0.00724 -0.00679 1.03845 D13 2.98841 -0.00160 0.00000 -0.01668 -0.01682 2.97159 D14 0.91037 -0.00002 0.00000 -0.00527 -0.00528 0.90509 D15 -3.12276 -0.00004 0.00000 -0.00432 -0.00384 -3.12660 D16 -1.17958 -0.00088 0.00000 -0.01376 -0.01388 -1.19346 D17 2.96104 0.00016 0.00000 0.00481 0.00504 2.96608 D18 -1.07209 0.00013 0.00000 0.00576 0.00648 -1.06561 D19 0.87109 -0.00071 0.00000 -0.00368 -0.00356 0.86754 D20 -0.52641 0.00011 0.00000 -0.06075 -0.06058 -0.58699 D21 -2.71597 -0.00027 0.00000 -0.08409 -0.08389 -2.79986 D22 1.54693 0.00022 0.00000 -0.07018 -0.07017 1.47676 D23 1.21864 -0.00039 0.00000 -0.05684 -0.05671 1.16193 D24 -0.97092 -0.00078 0.00000 -0.08019 -0.08002 -1.05094 D25 -2.99120 -0.00029 0.00000 -0.06628 -0.06630 -3.05750 D26 3.02587 0.00016 0.00000 -0.04694 -0.04684 2.97904 D27 0.83632 -0.00023 0.00000 -0.07028 -0.07015 0.76617 D28 -1.18397 0.00026 0.00000 -0.05637 -0.05642 -1.24039 D29 1.18374 -0.00083 0.00000 -0.01707 -0.01711 1.16663 D30 -1.71001 -0.00053 0.00000 -0.01993 -0.02000 -1.73001 D31 2.95378 0.00044 0.00000 0.00169 0.00161 2.95539 D32 0.06003 0.00073 0.00000 -0.00117 -0.00127 0.05876 D33 -0.61415 -0.00055 0.00000 0.01288 0.01293 -0.60123 D34 2.77528 -0.00025 0.00000 0.01002 0.01004 2.78533 D35 -0.97905 -0.00082 0.00000 0.00289 0.00282 -0.97623 D36 1.26361 -0.00052 0.00000 0.00504 0.00523 1.26885 D37 -2.92674 -0.00035 0.00000 0.00735 0.00756 -2.91917 D38 -3.09560 -0.00015 0.00000 0.00291 0.00259 -3.09301 D39 -0.85294 0.00015 0.00000 0.00506 0.00500 -0.84794 D40 1.23990 0.00031 0.00000 0.00737 0.00733 1.24723 D41 1.11787 0.00032 0.00000 0.02218 0.02135 1.13923 D42 -2.92265 0.00062 0.00000 0.02433 0.02377 -2.89888 D43 -0.82981 0.00079 0.00000 0.02664 0.02609 -0.80372 D44 2.83163 0.00109 0.00000 -0.06841 -0.06866 2.76297 D45 -1.43914 0.00091 0.00000 -0.07540 -0.07543 -1.51457 D46 0.62802 0.00148 0.00000 -0.06982 -0.07000 0.55802 D47 1.09564 -0.00085 0.00000 -0.07831 -0.07813 1.01751 D48 3.10806 -0.00103 0.00000 -0.08530 -0.08490 3.02316 D49 -1.10796 -0.00046 0.00000 -0.07971 -0.07947 -1.18743 D50 -0.71978 -0.00010 0.00000 -0.05710 -0.05733 -0.77710 D51 1.29264 -0.00029 0.00000 -0.06409 -0.06409 1.22855 D52 -2.92338 0.00029 0.00000 -0.05850 -0.05866 -2.98204 D53 -0.03229 -0.00128 0.00000 -0.00614 -0.00627 -0.03856 D54 -1.83054 -0.00159 0.00000 0.00258 0.00245 -1.82809 D55 1.78306 -0.00104 0.00000 -0.01031 -0.01038 1.77269 D56 1.78716 0.00006 0.00000 0.01661 0.01665 1.80381 D57 -0.01109 -0.00025 0.00000 0.02533 0.02538 0.01429 D58 -2.68067 0.00030 0.00000 0.01245 0.01255 -2.66812 D59 -1.83768 -0.00035 0.00000 0.01918 0.01920 -1.81848 D60 2.64726 -0.00067 0.00000 0.02790 0.02792 2.67518 D61 -0.02233 -0.00012 0.00000 0.01501 0.01510 -0.00723 D62 -1.80450 -0.00104 0.00000 -0.04918 -0.04916 -1.85366 D63 1.31801 -0.00057 0.00000 -0.03983 -0.03992 1.27810 D64 2.81197 -0.00116 0.00000 -0.03740 -0.03721 2.77476 D65 -0.34870 -0.00069 0.00000 -0.02805 -0.02796 -0.37667 D66 0.11224 -0.00038 0.00000 -0.03451 -0.03431 0.07793 D67 -3.04844 0.00009 0.00000 -0.02516 -0.02506 -3.07350 D68 1.88358 -0.00054 0.00000 -0.02231 -0.02242 1.86115 D69 -1.24299 -0.00016 0.00000 -0.01205 -0.01217 -1.25516 D70 -0.07353 0.00007 0.00000 0.00735 0.00738 -0.06615 D71 3.08308 0.00045 0.00000 0.01761 0.01764 3.10072 D72 -2.78068 0.00052 0.00000 -0.00584 -0.00585 -2.78653 D73 0.37594 0.00089 0.00000 0.00441 0.00440 0.38034 D74 -0.07460 0.00038 0.00000 0.09531 0.09544 0.02084 D75 2.12071 0.00006 0.00000 0.11243 0.11249 2.23320 D76 -2.12564 0.00039 0.00000 0.11294 0.11317 -2.01248 D77 -2.27246 0.00026 0.00000 0.09347 0.09362 -2.17883 D78 -0.07715 -0.00006 0.00000 0.11060 0.11067 0.03352 D79 1.95968 0.00027 0.00000 0.11110 0.11135 2.07103 D80 1.96705 0.00038 0.00000 0.10122 0.10112 2.06817 D81 -2.12083 0.00006 0.00000 0.11834 0.11816 -2.00266 D82 -0.08399 0.00039 0.00000 0.11884 0.11884 0.03485 D83 0.14707 -0.00014 0.00000 -0.02890 -0.02905 0.11802 D84 -3.00782 -0.00046 0.00000 -0.03793 -0.03805 -3.04586 D85 -0.16091 0.00025 0.00000 0.03869 0.03875 -0.12216 D86 2.99775 -0.00017 0.00000 0.03041 0.03052 3.02827 Item Value Threshold Converged? Maximum Force 0.009401 0.000450 NO RMS Force 0.001454 0.000300 NO Maximum Displacement 0.195702 0.001800 NO RMS Displacement 0.038768 0.001200 NO Predicted change in Energy=-1.182693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076297 0.030100 -0.148177 2 6 0 0.253074 -0.154120 0.175784 3 6 0 -0.776152 2.370513 0.161875 4 6 0 -1.596506 1.326535 -0.156132 5 1 0 -1.620188 -0.773042 -0.607457 6 1 0 -2.547339 1.502338 -0.620296 7 6 0 1.024267 0.861756 -1.684459 8 1 0 0.679452 0.063573 -2.295967 9 6 0 0.549022 2.149951 -1.686576 10 1 0 -0.236892 2.537799 -2.286084 11 1 0 -1.103962 3.380226 -0.002978 12 1 0 0.713941 -1.113068 0.035462 13 6 0 0.315474 2.191243 1.201477 14 1 0 1.091905 2.929514 1.082883 15 1 0 -0.146106 2.393114 2.161978 16 6 0 0.893091 0.742218 1.220934 17 1 0 1.970508 0.738749 1.145588 18 1 0 0.656189 0.289426 2.177886 19 6 0 1.644089 3.040991 -1.241038 20 6 0 2.440665 0.899343 -1.246244 21 8 0 2.717359 2.221823 -0.904780 22 8 0 1.699522 4.225625 -1.126855 23 8 0 3.248485 0.034101 -1.159420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380622 0.000000 3 C 2.379865 2.726403 0.000000 4 C 1.396934 2.392374 1.365283 0.000000 5 H 1.073216 2.122650 3.344579 2.147669 0.000000 6 H 2.134091 3.349613 2.121938 1.072585 2.457057 7 C 2.732066 2.255492 2.987776 3.069243 3.290234 8 H 2.774307 2.517686 3.671749 3.369562 2.973103 9 C 3.082549 2.977367 2.285061 2.761079 3.796559 10 H 3.400560 3.680664 2.512227 2.802214 3.961435 11 H 3.353386 3.790133 1.074317 2.117476 4.228655 12 H 2.132020 1.073159 3.791002 3.365492 2.444815 13 C 2.903297 2.560599 1.518077 2.499297 3.975678 14 H 3.824031 3.321937 2.156473 3.366341 4.890974 15 H 3.433061 3.254644 2.097112 2.935112 4.457267 16 C 2.502012 1.518348 2.561117 2.904449 3.457687 17 H 3.385119 2.165020 3.342826 3.842337 4.272210 18 H 2.911928 2.089892 3.232155 3.405564 3.750849 19 C 4.202418 3.761787 2.876677 3.823327 5.060018 20 C 3.785546 2.813805 3.807236 4.203520 4.437956 21 O 4.446114 3.589627 3.655746 4.468941 5.279388 22 O 5.124980 4.792832 3.351302 4.495645 6.023033 23 O 4.441439 3.284918 4.837598 5.113796 4.965897 6 7 8 9 10 6 H 0.000000 7 C 3.781422 0.000000 8 H 3.910255 1.062984 0.000000 9 C 3.338234 1.373066 2.177462 0.000000 10 H 3.030708 2.182108 2.638480 1.061836 0.000000 11 H 2.447628 3.701274 4.408918 2.660909 2.583422 12 H 4.231585 2.637112 2.611750 3.693224 4.429728 13 C 3.462534 3.255542 4.109937 2.897776 3.547998 14 H 4.264005 3.455196 4.449760 2.927857 3.642675 15 H 3.781593 4.302313 5.097213 3.918379 4.451340 16 C 3.975482 2.910808 3.588146 3.248647 4.098798 17 H 4.910433 2.986581 3.737244 3.468900 4.459324 18 H 4.423072 3.921829 4.479611 4.290350 5.077381 19 C 4.507864 2.308650 3.302789 1.480415 2.209844 20 C 5.063160 1.483114 2.214114 2.310027 3.306829 21 O 5.321243 2.307432 3.278187 2.306091 3.276498 22 O 5.070376 3.475990 4.441851 2.438311 2.818202 23 O 6.003162 2.430602 2.809367 3.470133 4.436861 11 12 13 14 15 11 H 0.000000 12 H 4.847261 0.000000 13 C 2.208889 3.526590 0.000000 14 H 2.490797 4.193139 1.077940 0.000000 15 H 2.564939 4.189876 1.084605 1.727669 0.000000 16 C 3.527785 2.208964 1.560030 2.200648 2.165860 17 H 4.212953 2.498112 2.202726 2.361214 2.872286 18 H 4.172211 2.561309 2.164802 2.891184 2.251540 19 C 3.033094 4.444191 2.907434 2.391222 3.899366 20 C 4.501652 2.945190 3.489525 3.371288 4.531965 21 O 4.093609 4.002404 3.194731 2.663406 4.199258 22 O 3.136451 5.551936 3.387541 2.632878 4.192953 23 O 5.610501 3.027814 4.339316 4.249963 5.302818 16 17 18 19 20 16 C 0.000000 17 H 1.080054 0.000000 18 H 1.084850 1.730597 0.000000 19 C 3.451038 3.332094 4.498455 0.000000 20 C 2.916615 2.442887 3.909094 2.284998 0.000000 21 O 3.167940 2.638428 4.181556 1.391407 1.393596 22 O 4.277449 4.170819 5.244380 1.191414 3.409940 23 O 3.422777 2.728153 4.233533 3.409126 1.186911 21 22 23 21 O 0.000000 22 O 2.258435 0.000000 23 O 2.265628 4.468694 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 2.292737 0.748295 -0.630482 2 6 0 1.335498 1.372150 0.144511 3 6 0 1.420874 -1.351935 0.071404 4 6 0 2.329095 -0.647723 -0.665630 5 1 0 2.830649 1.321266 -1.361336 6 1 0 2.907077 -1.133716 -1.427330 7 6 0 -0.391259 0.692825 -1.137702 8 1 0 -0.087099 1.330022 -1.932310 9 6 0 -0.388688 -0.680168 -1.151592 10 1 0 -0.073539 -1.308379 -1.947537 11 1 0 1.319246 -2.411746 -0.072223 12 1 0 1.184723 2.431700 0.065193 13 6 0 0.952516 -0.818733 1.413378 14 1 0 0.004087 -1.247451 1.693801 15 1 0 1.669859 -1.172493 2.145937 16 6 0 0.919385 0.740220 1.460907 17 1 0 -0.037284 1.111091 1.798183 18 1 0 1.648077 1.078512 2.189925 19 6 0 -1.434349 -1.147890 -0.213798 20 6 0 -1.447680 1.137002 -0.196262 21 8 0 -1.966161 -0.014434 0.393216 22 8 0 -1.809646 -2.243527 0.065842 23 8 0 -1.836014 2.225077 0.075852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2055843 0.8972176 0.6847382 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0075905481 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 0.009415 0.001691 0.021052 Ang= 2.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603232074 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0019 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 0.012633882 -0.003988135 0.001671548 2 6 -0.009884567 0.002276530 -0.001491664 3 6 0.001679862 0.004154578 0.001155153 4 6 -0.001423277 -0.003170242 -0.001447329 5 1 -0.001377198 0.001083934 0.000018853 6 1 -0.000184490 0.001063726 -0.000192112 7 6 -0.000867249 0.002340154 -0.000036512 8 1 0.000108444 -0.000899531 0.000524717 9 6 0.000297286 -0.001276190 0.000184311 10 1 -0.000902515 0.000068282 -0.000694734 11 1 0.000098169 -0.000142224 0.000036153 12 1 -0.000037781 -0.000546735 -0.000859122 13 6 0.000259643 -0.000662578 0.000443796 14 1 0.000332071 0.000317961 0.000299964 15 1 -0.000295642 -0.000458692 0.000216199 16 6 -0.000320040 0.000265508 0.000637126 17 1 -0.000717370 0.000392955 -0.000602379 18 1 0.000137225 0.000437320 0.000313664 19 6 -0.001383336 0.002218569 0.001121459 20 6 -0.005426485 0.003664666 -0.002472883 21 8 0.002716023 -0.002531164 0.000587992 22 8 -0.001351892 0.000652462 -0.000942399 23 8 0.005909235 -0.005261153 0.001528199 ------------------------------------------------------------------- Cartesian Forces: Max 0.012633882 RMS 0.002630081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009473969 RMS 0.001175895 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04233 -0.00068 0.00456 0.00964 0.01272 Eigenvalues --- 0.01606 0.01782 0.01826 0.02189 0.02387 Eigenvalues --- 0.02745 0.02943 0.03010 0.03258 0.03481 Eigenvalues --- 0.03686 0.04234 0.04566 0.04709 0.04858 Eigenvalues --- 0.05215 0.05457 0.05515 0.05988 0.06920 Eigenvalues --- 0.07690 0.08265 0.09262 0.09587 0.09791 Eigenvalues --- 0.09851 0.10868 0.11287 0.12802 0.13290 Eigenvalues --- 0.14165 0.16925 0.17247 0.20602 0.21002 Eigenvalues --- 0.23952 0.25572 0.27313 0.28084 0.29018 Eigenvalues --- 0.29358 0.29681 0.29813 0.30023 0.30060 Eigenvalues --- 0.30141 0.30310 0.30705 0.30796 0.31056 Eigenvalues --- 0.33241 0.33400 0.35332 0.36859 0.41841 Eigenvalues --- 0.71361 0.78332 0.98233 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D73 D46 1 0.58714 0.54726 0.14466 -0.14070 -0.14019 D60 D34 D58 D65 R2 1 0.13392 0.13019 -0.12903 0.12690 0.12398 RFO step: Lambda0=1.410190687D-05 Lambda=-1.19827680D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07767092 RMS(Int)= 0.00270219 Iteration 2 RMS(Cart)= 0.00346435 RMS(Int)= 0.00067882 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00067881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60900 -0.00947 0.00000 -0.05277 -0.05248 2.55652 R2 2.63982 0.00111 0.00000 0.00821 0.00857 2.64840 R3 2.02808 -0.00012 0.00000 -0.00212 -0.00212 2.02596 R4 4.26226 -0.00019 0.00000 -0.07419 -0.07440 4.18786 R5 2.02798 0.00058 0.00000 0.00279 0.00279 2.03077 R6 2.86926 0.00115 0.00000 0.00391 0.00373 2.87299 R7 2.58001 0.00189 0.00000 0.02585 0.02591 2.60592 R8 4.31814 -0.00025 0.00000 0.00720 0.00736 4.32550 R9 2.03016 -0.00017 0.00000 -0.00153 -0.00153 2.02863 R10 2.86875 -0.00016 0.00000 -0.00351 -0.00356 2.86519 R11 2.02689 0.00042 0.00000 0.00172 0.00172 2.02861 R12 2.00875 0.00034 0.00000 0.00080 0.00080 2.00955 R13 2.59472 -0.00023 0.00000 0.00309 0.00305 2.59777 R14 2.80268 0.00071 0.00000 -0.00394 -0.00396 2.79872 R15 2.00658 0.00109 0.00000 0.00451 0.00451 2.01109 R16 2.79758 -0.00016 0.00000 -0.00275 -0.00269 2.79488 R17 2.03701 0.00042 0.00000 0.00044 0.00044 2.03745 R18 2.04961 0.00023 0.00000 -0.00009 -0.00009 2.04952 R19 2.94803 -0.00060 0.00000 0.00057 0.00030 2.94833 R20 2.04101 -0.00067 0.00000 -0.00079 -0.00079 2.04021 R21 2.05007 0.00006 0.00000 -0.00062 -0.00062 2.04945 R22 2.62938 0.00338 0.00000 0.00405 0.00401 2.63339 R23 2.25145 0.00050 0.00000 0.00125 0.00125 2.25269 R24 2.63352 0.00037 0.00000 0.00489 0.00482 2.63834 R25 2.24294 0.00797 0.00000 0.01893 0.01893 2.26186 A1 2.07572 0.00109 0.00000 -0.00854 -0.00940 2.06632 A2 2.08121 0.00115 0.00000 0.05051 0.05096 2.13217 A3 2.09827 -0.00215 0.00000 -0.04046 -0.04001 2.05826 A4 1.64647 -0.00016 0.00000 0.01111 0.01110 1.65757 A5 2.09677 -0.00074 0.00000 0.00098 0.00116 2.09793 A6 2.08131 0.00052 0.00000 -0.00914 -0.01007 2.07124 A7 1.71913 -0.00039 0.00000 -0.02752 -0.02680 1.69233 A8 1.72917 0.00039 0.00000 0.02980 0.02896 1.75813 A9 2.02249 0.00028 0.00000 0.00239 0.00313 2.02562 A10 1.65714 -0.00175 0.00000 -0.03057 -0.03058 1.62656 A11 2.09392 0.00068 0.00000 -0.00792 -0.00755 2.08637 A12 2.09588 -0.00086 0.00000 0.00709 0.00626 2.10214 A13 1.71484 0.00012 0.00000 0.01488 0.01536 1.73020 A14 1.69668 0.00151 0.00000 0.00154 0.00076 1.69743 A15 2.02138 0.00025 0.00000 0.00688 0.00729 2.02866 A16 2.07666 -0.00036 0.00000 0.00685 0.00577 2.08243 A17 2.07682 0.00113 0.00000 0.01757 0.01816 2.09497 A18 2.10381 -0.00078 0.00000 -0.02667 -0.02618 2.07762 A19 1.59615 -0.00061 0.00000 -0.02618 -0.02558 1.57057 A20 1.88125 -0.00014 0.00000 0.02523 0.02318 1.90443 A21 1.66520 0.00044 0.00000 0.00150 0.00227 1.66746 A22 2.20348 0.00042 0.00000 0.01131 0.01166 2.21514 A23 2.09301 -0.00067 0.00000 -0.01364 -0.01392 2.07908 A24 1.88308 0.00040 0.00000 0.00217 0.00230 1.88537 A25 1.86506 0.00002 0.00000 -0.02036 -0.02234 1.84272 A26 1.56302 0.00041 0.00000 0.04075 0.04174 1.60477 A27 1.69857 -0.00066 0.00000 -0.04110 -0.04074 1.65783 A28 2.21397 -0.00038 0.00000 0.00118 0.00129 2.21525 A29 1.88409 0.00062 0.00000 -0.00014 -0.00051 1.88358 A30 2.09158 -0.00019 0.00000 0.00547 0.00571 2.09729 A31 1.94092 0.00021 0.00000 0.00438 0.00524 1.94616 A32 1.85298 0.00062 0.00000 0.00836 0.00929 1.86227 A33 1.96544 -0.00107 0.00000 -0.01236 -0.01515 1.95029 A34 1.85094 -0.00010 0.00000 -0.00833 -0.00879 1.84215 A35 1.95070 0.00051 0.00000 0.00446 0.00484 1.95555 A36 1.89590 -0.00012 0.00000 0.00395 0.00529 1.90120 A37 1.96457 0.00080 0.00000 0.00704 0.00355 1.96812 A38 1.95043 -0.00011 0.00000 -0.00571 -0.00438 1.94605 A39 1.84289 -0.00009 0.00000 -0.00778 -0.00696 1.83593 A40 1.95139 -0.00064 0.00000 0.00535 0.00593 1.95732 A41 1.89423 -0.00025 0.00000 -0.00447 -0.00298 1.89125 A42 1.85254 0.00028 0.00000 0.00459 0.00404 1.85659 A43 1.86393 -0.00064 0.00000 -0.00085 -0.00082 1.86311 A44 2.29391 -0.00151 0.00000 -0.01880 -0.01885 2.27506 A45 2.12508 0.00215 0.00000 0.01992 0.01987 2.14495 A46 1.86091 -0.00010 0.00000 -0.00080 -0.00098 1.85993 A47 2.28251 0.00117 0.00000 0.01559 0.01550 2.29801 A48 2.13973 -0.00107 0.00000 -0.01504 -0.01515 2.12458 A49 1.92445 -0.00027 0.00000 -0.00081 -0.00078 1.92367 D1 -1.18062 -0.00065 0.00000 -0.01955 -0.01919 -1.19981 D2 -2.96851 0.00006 0.00000 0.00577 0.00527 -2.96324 D3 0.61582 -0.00018 0.00000 0.01984 0.01885 0.63467 D4 1.70968 -0.00057 0.00000 -0.01881 -0.01809 1.69159 D5 -0.07821 0.00014 0.00000 0.00651 0.00637 -0.07184 D6 -2.77706 -0.00011 0.00000 0.02058 0.01995 -2.75711 D7 -0.00464 0.00009 0.00000 0.03381 0.03388 0.02924 D8 2.89582 -0.00003 0.00000 0.01974 0.01993 2.91575 D9 -2.89243 -0.00048 0.00000 0.01961 0.01957 -2.87285 D10 0.00804 -0.00060 0.00000 0.00555 0.00562 0.01366 D11 -1.21305 0.00045 0.00000 -0.07141 -0.07154 -1.28459 D12 1.03845 0.00059 0.00000 -0.06305 -0.06339 0.97506 D13 2.97159 0.00116 0.00000 -0.05453 -0.05467 2.91692 D14 0.90509 -0.00042 0.00000 -0.07290 -0.07281 0.83229 D15 -3.12660 -0.00027 0.00000 -0.06454 -0.06465 3.09193 D16 -1.19346 0.00030 0.00000 -0.05601 -0.05593 -1.24939 D17 2.96608 -0.00012 0.00000 -0.06999 -0.06962 2.89646 D18 -1.06561 0.00003 0.00000 -0.06164 -0.06147 -1.12708 D19 0.86754 0.00060 0.00000 -0.05311 -0.05275 0.81478 D20 -0.58699 -0.00031 0.00000 -0.12304 -0.12355 -0.71054 D21 -2.79986 -0.00001 0.00000 -0.13131 -0.13086 -2.93072 D22 1.47676 -0.00024 0.00000 -0.12949 -0.12957 1.34719 D23 1.16193 -0.00013 0.00000 -0.09457 -0.09603 1.06590 D24 -1.05094 0.00017 0.00000 -0.10283 -0.10335 -1.15429 D25 -3.05750 -0.00006 0.00000 -0.10102 -0.10205 3.12363 D26 2.97904 -0.00029 0.00000 -0.10937 -0.11021 2.86883 D27 0.76617 0.00001 0.00000 -0.11763 -0.11752 0.64864 D28 -1.24039 -0.00022 0.00000 -0.11582 -0.11623 -1.35662 D29 1.16663 0.00048 0.00000 -0.00772 -0.00795 1.15867 D30 -1.73001 0.00033 0.00000 0.00021 -0.00038 -1.73039 D31 2.95539 -0.00030 0.00000 -0.01060 -0.00989 2.94551 D32 0.05876 -0.00045 0.00000 -0.00267 -0.00232 0.05644 D33 -0.60123 -0.00006 0.00000 0.00762 0.00859 -0.59263 D34 2.78533 -0.00020 0.00000 0.01554 0.01616 2.80149 D35 -0.97623 0.00055 0.00000 -0.07315 -0.07231 -1.04854 D36 1.26885 0.00031 0.00000 -0.06106 -0.06050 1.20835 D37 -2.91917 0.00013 0.00000 -0.05235 -0.05239 -2.97157 D38 -3.09301 0.00022 0.00000 -0.06104 -0.06048 3.12969 D39 -0.84794 -0.00003 0.00000 -0.04894 -0.04867 -0.89661 D40 1.24723 -0.00021 0.00000 -0.04024 -0.04056 1.20667 D41 1.13923 -0.00041 0.00000 -0.07175 -0.07166 1.06757 D42 -2.89888 -0.00066 0.00000 -0.05966 -0.05985 -2.95873 D43 -0.80372 -0.00084 0.00000 -0.05095 -0.05174 -0.85546 D44 2.76297 -0.00072 0.00000 -0.11215 -0.11258 2.65039 D45 -1.51457 -0.00039 0.00000 -0.11511 -0.11509 -1.62966 D46 0.55802 -0.00074 0.00000 -0.11190 -0.11131 0.44671 D47 1.01751 0.00062 0.00000 -0.07870 -0.07838 0.93914 D48 3.02316 0.00095 0.00000 -0.08166 -0.08089 2.94228 D49 -1.18743 0.00060 0.00000 -0.07845 -0.07711 -1.26454 D50 -0.77710 -0.00037 0.00000 -0.09807 -0.09808 -0.87519 D51 1.22855 -0.00004 0.00000 -0.10103 -0.10059 1.12796 D52 -2.98204 -0.00039 0.00000 -0.09782 -0.09682 -3.07886 D53 -0.03856 0.00095 0.00000 0.09472 0.09502 0.05645 D54 -1.82809 0.00057 0.00000 0.05665 0.05730 -1.77079 D55 1.77269 0.00046 0.00000 0.04026 0.04065 1.81333 D56 1.80381 0.00023 0.00000 0.08688 0.08656 1.89037 D57 0.01429 -0.00015 0.00000 0.04880 0.04884 0.06312 D58 -2.66812 -0.00026 0.00000 0.03241 0.03218 -2.63594 D59 -1.81848 0.00035 0.00000 0.08214 0.08212 -1.73636 D60 2.67518 -0.00003 0.00000 0.04406 0.04441 2.71958 D61 -0.00723 -0.00014 0.00000 0.02767 0.02775 0.02052 D62 -1.85366 0.00000 0.00000 -0.04820 -0.04673 -1.90039 D63 1.27810 -0.00045 0.00000 -0.07793 -0.07682 1.20128 D64 2.77476 0.00054 0.00000 -0.01668 -0.01655 2.75821 D65 -0.37667 0.00010 0.00000 -0.04642 -0.04664 -0.42330 D66 0.07793 0.00010 0.00000 -0.02005 -0.02038 0.05755 D67 -3.07350 -0.00034 0.00000 -0.04978 -0.05047 -3.12397 D68 1.86115 0.00013 0.00000 -0.06402 -0.06514 1.79601 D69 -1.25516 -0.00027 0.00000 -0.07690 -0.07785 -1.33301 D70 -0.06615 0.00021 0.00000 -0.02577 -0.02548 -0.09163 D71 3.10072 -0.00020 0.00000 -0.03865 -0.03818 3.06254 D72 -2.78653 0.00019 0.00000 -0.03962 -0.03958 -2.82611 D73 0.38034 -0.00022 0.00000 -0.05249 -0.05228 0.32806 D74 0.02084 -0.00031 0.00000 0.14547 0.14516 0.16601 D75 2.23320 -0.00033 0.00000 0.14783 0.14701 2.38020 D76 -2.01248 -0.00051 0.00000 0.15377 0.15354 -1.85894 D77 -2.17883 -0.00016 0.00000 0.14584 0.14630 -2.03253 D78 0.03352 -0.00018 0.00000 0.14819 0.14815 0.18167 D79 2.07103 -0.00036 0.00000 0.15414 0.15468 2.22571 D80 2.06817 -0.00026 0.00000 0.15100 0.15098 2.21914 D81 -2.00266 -0.00028 0.00000 0.15336 0.15282 -1.84985 D82 0.03485 -0.00045 0.00000 0.15930 0.15935 0.19420 D83 0.11802 -0.00017 0.00000 0.01292 0.01245 0.13047 D84 -3.04586 0.00013 0.00000 0.02363 0.02333 -3.02254 D85 -0.12216 0.00009 0.00000 0.00364 0.00416 -0.11800 D86 3.02827 0.00047 0.00000 0.03016 0.03038 3.05866 Item Value Threshold Converged? Maximum Force 0.009474 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.316619 0.001800 NO RMS Displacement 0.077775 0.001200 NO Predicted change in Energy=-9.325315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056184 0.025157 -0.179137 2 6 0 0.245764 -0.163987 0.136084 3 6 0 -0.731985 2.373767 0.191124 4 6 0 -1.569966 1.328311 -0.135119 5 1 0 -1.639933 -0.728464 -0.669728 6 1 0 -2.526029 1.543986 -0.573089 7 6 0 1.030402 0.865172 -1.662908 8 1 0 0.744135 0.034861 -2.262467 9 6 0 0.513890 2.138080 -1.714543 10 1 0 -0.288928 2.478026 -2.324866 11 1 0 -1.067140 3.384043 0.051727 12 1 0 0.712887 -1.114942 -0.043703 13 6 0 0.396418 2.172904 1.183697 14 1 0 1.216738 2.845515 0.991023 15 1 0 0.010028 2.456836 2.156502 16 6 0 0.860171 0.684226 1.238092 17 1 0 1.935855 0.593368 1.254189 18 1 0 0.502650 0.248676 2.164732 19 6 0 1.575075 3.077335 -1.291346 20 6 0 2.426705 0.956552 -1.177716 21 8 0 2.659223 2.301751 -0.885132 22 8 0 1.582876 4.268921 -1.258140 23 8 0 3.260946 0.118616 -0.991873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352852 0.000000 3 C 2.399619 2.720150 0.000000 4 C 1.401471 2.365878 1.378995 0.000000 5 H 1.072094 2.126928 3.345037 2.126270 0.000000 6 H 2.149997 3.332107 2.119234 1.073494 2.441011 7 C 2.694632 2.216122 2.969731 3.051320 3.264471 8 H 2.753452 2.457836 3.697231 3.399071 2.967029 9 C 3.047466 2.965843 2.288957 2.737292 3.734658 10 H 3.348044 3.649986 2.556829 2.785300 3.853086 11 H 3.366829 3.784091 1.073507 2.124566 4.214416 12 H 2.108976 1.074637 3.783371 3.345036 2.465164 13 C 2.929196 2.565394 1.516193 2.513818 3.999981 14 H 3.806556 3.275792 2.158681 3.366871 4.867441 15 H 3.536253 3.317585 2.102426 3.003577 4.566846 16 C 2.472919 1.520323 2.546695 2.864633 3.447606 17 H 3.365944 2.163366 3.378949 3.842018 4.270241 18 H 2.823765 2.086072 3.152057 3.278821 3.685055 19 C 4.180469 3.782960 2.831121 3.779845 5.020637 20 C 3.741012 2.781758 3.722841 4.147119 4.431126 21 O 4.414245 3.598267 3.558624 4.404106 5.264156 22 O 5.112574 4.835535 3.324237 4.455197 5.975498 23 O 4.393959 3.231636 4.735894 5.053227 4.983968 6 7 8 9 10 6 H 0.000000 7 C 3.781097 0.000000 8 H 3.978118 1.063409 0.000000 9 C 3.301056 1.374680 2.185581 0.000000 10 H 2.990948 2.186347 2.653331 1.064224 0.000000 11 H 2.429930 3.699238 4.455696 2.678020 2.659826 12 H 4.223829 2.577497 2.499186 3.662439 4.372271 13 C 3.467353 3.196132 4.070403 2.900830 3.587870 14 H 4.260132 3.316598 4.325312 2.883496 3.660218 15 H 3.836085 4.261742 5.092363 3.916692 4.491378 16 C 3.935215 2.911618 3.562169 3.309329 4.151242 17 H 4.914370 3.066460 3.754863 3.636137 4.616408 18 H 4.283269 3.912725 4.438932 4.314945 5.074750 19 C 4.436902 2.308331 3.300029 1.478989 2.214010 20 C 5.023965 1.481021 2.203915 2.311504 3.317453 21 O 5.249611 2.306892 3.271606 2.305898 3.285650 22 O 4.977716 3.471969 4.431639 2.427245 2.801582 23 O 5.974624 2.446009 2.820596 3.485226 4.466015 11 12 13 14 15 11 H 0.000000 12 H 4.839263 0.000000 13 C 2.211384 3.523720 0.000000 14 H 2.527526 4.124288 1.078171 0.000000 15 H 2.539701 4.253530 1.084557 1.722080 0.000000 16 C 3.522925 2.213978 1.560188 2.204394 2.169877 17 H 4.272208 2.469514 2.206755 2.378771 2.827630 18 H 4.093844 2.604005 2.162491 2.937871 2.262457 19 C 2.979800 4.458158 2.886705 2.321928 3.836931 20 C 4.428453 2.917918 3.343329 3.120197 4.382715 21 O 3.991847 4.021196 3.068704 2.428251 4.036561 22 O 3.085667 5.587282 3.429801 2.686796 4.173401 23 O 5.521272 2.985514 4.142309 3.942923 5.093918 16 17 18 19 20 16 C 0.000000 17 H 1.079634 0.000000 18 H 1.084522 1.732622 0.000000 19 C 3.554731 3.574913 4.593025 0.000000 20 C 2.892113 2.507389 3.921102 2.288211 0.000000 21 O 3.218859 2.831700 4.262346 1.393527 1.396148 22 O 4.427586 4.466104 5.389370 1.192074 3.419109 23 O 3.325113 2.650669 4.193956 3.418460 1.196926 21 22 23 21 O 0.000000 22 O 2.273196 0.000000 23 O 2.267056 4.484624 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 2.318928 0.513848 -0.701155 2 6 0 1.446950 1.272810 0.001581 3 6 0 1.259337 -1.432039 0.220235 4 6 0 2.238534 -0.879929 -0.578497 5 1 0 2.905969 0.914270 -1.503920 6 1 0 2.765603 -1.511295 -1.268400 7 6 0 -0.330987 0.656173 -1.168844 8 1 0 -0.002110 1.255238 -1.983583 9 6 0 -0.435247 -0.714261 -1.140832 10 1 0 -0.153172 -1.392785 -1.910645 11 1 0 1.075587 -2.488869 0.178236 12 1 0 1.370577 2.327243 -0.191247 13 6 0 0.805838 -0.722507 1.481086 14 1 0 -0.216898 -0.962570 1.723642 15 1 0 1.399551 -1.123735 2.295201 16 6 0 1.041085 0.817392 1.394151 17 1 0 0.196820 1.379601 1.763944 18 1 0 1.880567 1.071286 2.032113 19 6 0 -1.517251 -1.069165 -0.197053 20 6 0 -1.325154 1.210837 -0.221532 21 8 0 -1.938495 0.119317 0.396229 22 8 0 -1.987432 -2.130442 0.074352 23 8 0 -1.603410 2.337708 0.070647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021593 0.9128324 0.6943595 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.4743260497 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998791 0.027726 0.000447 0.040590 Ang= 5.64 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601907134 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0019 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 -0.021797980 0.011229047 -0.004222195 2 6 0.016349128 -0.006959645 0.004239462 3 6 -0.005653049 -0.007241604 -0.003565659 4 6 0.004784794 0.006660690 0.003098098 5 1 0.002208357 -0.002763694 -0.000216881 6 1 0.000088914 -0.001637854 -0.000101873 7 6 0.001817995 -0.001593319 -0.002201808 8 1 -0.000844317 0.000488051 -0.000626911 9 6 0.000758689 -0.002583504 0.002904600 10 1 0.000856405 -0.000324071 0.000443286 11 1 0.000559157 0.000526403 -0.000430989 12 1 -0.000008318 0.000191745 0.001171921 13 6 0.000936830 -0.000523694 0.000354007 14 1 -0.000132353 -0.001286572 0.001220271 15 1 -0.001012007 -0.001657155 0.000316154 16 6 -0.000131004 0.001139902 0.001435186 17 1 0.000012312 0.001203520 -0.001492205 18 1 0.000362843 0.000154419 0.000611607 19 6 -0.004215970 0.002547008 -0.004027573 20 6 0.009023475 -0.003762091 0.003972329 21 8 0.001902263 0.000963749 -0.001080925 22 8 0.002644905 -0.001086978 0.001453879 23 8 -0.008511069 0.006315648 -0.003253780 ------------------------------------------------------------------- Cartesian Forces: Max 0.021797980 RMS 0.004630707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016301299 RMS 0.001987473 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04234 -0.00168 0.00513 0.00964 0.01270 Eigenvalues --- 0.01610 0.01787 0.01830 0.02199 0.02389 Eigenvalues --- 0.02741 0.02988 0.03007 0.03263 0.03503 Eigenvalues --- 0.03683 0.04233 0.04580 0.04713 0.04861 Eigenvalues --- 0.05222 0.05465 0.05515 0.05999 0.06919 Eigenvalues --- 0.07842 0.08298 0.09257 0.09581 0.09793 Eigenvalues --- 0.09940 0.10871 0.11312 0.12795 0.13287 Eigenvalues --- 0.14153 0.16914 0.17232 0.20574 0.20930 Eigenvalues --- 0.23950 0.25599 0.27318 0.28095 0.29018 Eigenvalues --- 0.29374 0.29683 0.29840 0.30031 0.30061 Eigenvalues --- 0.30148 0.30310 0.30706 0.30796 0.31073 Eigenvalues --- 0.33247 0.33984 0.35347 0.36844 0.41825 Eigenvalues --- 0.71359 0.78439 0.98295 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D73 D46 1 -0.58706 -0.54699 -0.14595 0.14117 0.13813 D60 D34 D58 D65 R2 1 -0.13319 -0.13104 0.13068 -0.12630 -0.12444 RFO step: Lambda0=1.123904185D-06 Lambda=-3.08385876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09395302 RMS(Int)= 0.00319283 Iteration 2 RMS(Cart)= 0.00414717 RMS(Int)= 0.00086979 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00086978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55652 0.01630 0.00000 0.07511 0.07514 2.63166 R2 2.64840 -0.00363 0.00000 -0.02054 -0.02067 2.62772 R3 2.02596 0.00084 0.00000 0.00417 0.00417 2.03013 R4 4.18786 0.00243 0.00000 0.05752 0.05751 4.24537 R5 2.03077 -0.00037 0.00000 -0.00350 -0.00350 2.02727 R6 2.87299 -0.00029 0.00000 -0.00621 -0.00596 2.86703 R7 2.60592 -0.00624 0.00000 -0.02859 -0.02876 2.57717 R8 4.32550 0.00162 0.00000 -0.02699 -0.02730 4.29820 R9 2.02863 0.00038 0.00000 0.00266 0.00266 2.03129 R10 2.86519 0.00248 0.00000 0.00925 0.00950 2.87469 R11 2.02861 -0.00037 0.00000 -0.00182 -0.00182 2.02679 R12 2.00955 0.00020 0.00000 0.00157 0.00157 2.01112 R13 2.59777 0.00010 0.00000 0.00235 0.00189 2.59965 R14 2.79872 0.00078 0.00000 0.00953 0.00966 2.80839 R15 2.01109 -0.00100 0.00000 -0.00125 -0.00125 2.00985 R16 2.79488 0.00104 0.00000 -0.00510 -0.00524 2.78965 R17 2.03745 -0.00112 0.00000 -0.00480 -0.00480 2.03265 R18 2.04952 0.00021 0.00000 0.00049 0.00049 2.05000 R19 2.94833 -0.00205 0.00000 -0.00928 -0.00860 2.93973 R20 2.04021 -0.00011 0.00000 0.00171 0.00171 2.04192 R21 2.04945 0.00034 0.00000 0.00244 0.00244 2.05189 R22 2.63339 0.00053 0.00000 0.01918 0.01911 2.65250 R23 2.25269 -0.00103 0.00000 -0.00246 -0.00246 2.25023 R24 2.63834 -0.00048 0.00000 0.00205 0.00205 2.64039 R25 2.26186 -0.01086 0.00000 -0.02673 -0.02673 2.23514 A1 2.06632 -0.00152 0.00000 0.00531 0.00497 2.07129 A2 2.13217 -0.00265 0.00000 -0.06439 -0.06424 2.06793 A3 2.05826 0.00407 0.00000 0.05962 0.05965 2.11791 A4 1.65757 -0.00154 0.00000 0.00187 0.00146 1.65903 A5 2.09793 0.00165 0.00000 0.00120 0.00089 2.09882 A6 2.07124 -0.00188 0.00000 -0.02084 -0.02106 2.05018 A7 1.69233 0.00013 0.00000 0.02071 0.02174 1.71407 A8 1.75813 0.00163 0.00000 -0.00864 -0.00995 1.74817 A9 2.02562 0.00018 0.00000 0.01341 0.01399 2.03961 A10 1.62656 0.00118 0.00000 -0.01581 -0.01607 1.61049 A11 2.08637 -0.00142 0.00000 0.00824 0.00805 2.09442 A12 2.10214 0.00109 0.00000 0.01804 0.01755 2.11969 A13 1.73020 -0.00037 0.00000 -0.00366 -0.00246 1.72774 A14 1.69743 -0.00032 0.00000 -0.00353 -0.00469 1.69275 A15 2.02866 0.00014 0.00000 -0.01697 -0.01651 2.01216 A16 2.08243 0.00131 0.00000 -0.00182 -0.00256 2.07987 A17 2.09497 -0.00217 0.00000 -0.02678 -0.02672 2.06826 A18 2.07762 0.00089 0.00000 0.02998 0.03043 2.10805 A19 1.57057 0.00041 0.00000 -0.01481 -0.01448 1.55609 A20 1.90443 -0.00074 0.00000 -0.01424 -0.01748 1.88695 A21 1.66746 0.00115 0.00000 0.07312 0.07433 1.74179 A22 2.21514 -0.00026 0.00000 -0.02342 -0.02274 2.19240 A23 2.07908 0.00038 0.00000 0.02149 0.02060 2.09968 A24 1.88537 -0.00043 0.00000 -0.01299 -0.01325 1.87212 A25 1.84272 0.00059 0.00000 0.00787 0.00439 1.84711 A26 1.60477 -0.00180 0.00000 0.00456 0.00584 1.61061 A27 1.65783 0.00246 0.00000 -0.00592 -0.00422 1.65360 A28 2.21525 0.00073 0.00000 -0.00961 -0.00858 2.20667 A29 1.88358 -0.00027 0.00000 0.01564 0.01500 1.89858 A30 2.09729 -0.00088 0.00000 -0.00965 -0.00983 2.08745 A31 1.94616 0.00050 0.00000 0.00225 0.00280 1.94896 A32 1.86227 -0.00069 0.00000 0.00701 0.00763 1.86990 A33 1.95029 0.00179 0.00000 0.01153 0.00976 1.96005 A34 1.84215 0.00067 0.00000 0.00104 0.00066 1.84281 A35 1.95555 -0.00182 0.00000 -0.01496 -0.01447 1.94108 A36 1.90120 -0.00050 0.00000 -0.00670 -0.00624 1.89495 A37 1.96812 -0.00116 0.00000 -0.01404 -0.01598 1.95214 A38 1.94605 0.00032 0.00000 0.00211 0.00282 1.94887 A39 1.83593 0.00077 0.00000 -0.00186 -0.00148 1.83446 A40 1.95732 0.00024 0.00000 -0.00050 0.00001 1.95734 A41 1.89125 -0.00026 0.00000 0.00171 0.00219 1.89344 A42 1.85659 0.00018 0.00000 0.01434 0.01405 1.87063 A43 1.86311 0.00053 0.00000 -0.01116 -0.01170 1.85141 A44 2.27506 0.00312 0.00000 0.04302 0.04327 2.31833 A45 2.14495 -0.00365 0.00000 -0.03175 -0.03150 2.11344 A46 1.85993 0.00102 0.00000 0.00675 0.00629 1.86622 A47 2.29801 -0.00275 0.00000 -0.03134 -0.03158 2.26642 A48 2.12458 0.00176 0.00000 0.02619 0.02594 2.15052 A49 1.92367 -0.00081 0.00000 -0.00312 -0.00323 1.92044 D1 -1.19981 -0.00021 0.00000 0.01023 0.01226 -1.18755 D2 -2.96324 0.00023 0.00000 -0.01548 -0.01440 -2.97764 D3 0.63467 0.00033 0.00000 -0.00369 -0.00326 0.63141 D4 1.69159 -0.00007 0.00000 0.02163 0.02262 1.71421 D5 -0.07184 0.00038 0.00000 -0.00407 -0.00405 -0.07588 D6 -2.75711 0.00047 0.00000 0.00772 0.00710 -2.75001 D7 0.02924 -0.00027 0.00000 0.02179 0.02171 0.05095 D8 2.91575 0.00000 0.00000 0.03234 0.03128 2.94703 D9 -2.87285 0.00053 0.00000 0.02850 0.02919 -2.84366 D10 0.01366 0.00079 0.00000 0.03905 0.03876 0.05242 D11 -1.28459 -0.00088 0.00000 -0.09918 -0.09916 -1.38375 D12 0.97506 -0.00120 0.00000 -0.13556 -0.13452 0.84054 D13 2.91692 -0.00137 0.00000 -0.12311 -0.12295 2.79397 D14 0.83229 0.00052 0.00000 -0.09395 -0.09394 0.73834 D15 3.09193 0.00021 0.00000 -0.13033 -0.12930 2.96263 D16 -1.24939 0.00004 0.00000 -0.11787 -0.11773 -1.36712 D17 2.89646 0.00114 0.00000 -0.07618 -0.07564 2.82082 D18 -1.12708 0.00083 0.00000 -0.11256 -0.11099 -1.23808 D19 0.81478 0.00065 0.00000 -0.10011 -0.09943 0.71536 D20 -0.71054 0.00121 0.00000 -0.05565 -0.05533 -0.76588 D21 -2.93072 0.00156 0.00000 -0.04530 -0.04481 -2.97553 D22 1.34719 0.00076 0.00000 -0.06217 -0.06193 1.28526 D23 1.06590 -0.00022 0.00000 -0.06502 -0.06565 1.00024 D24 -1.15429 0.00014 0.00000 -0.05468 -0.05513 -1.20942 D25 3.12363 -0.00066 0.00000 -0.07154 -0.07225 3.05138 D26 2.86883 0.00089 0.00000 -0.04166 -0.04159 2.82723 D27 0.64864 0.00124 0.00000 -0.03131 -0.03107 0.61757 D28 -1.35662 0.00044 0.00000 -0.04818 -0.04819 -1.40482 D29 1.15867 0.00020 0.00000 0.01495 0.01264 1.17131 D30 -1.73039 0.00039 0.00000 0.01280 0.01137 -1.71902 D31 2.94551 0.00021 0.00000 0.00282 0.00159 2.94709 D32 0.05644 0.00040 0.00000 0.00067 0.00032 0.05676 D33 -0.59263 -0.00032 0.00000 0.02574 0.02537 -0.56726 D34 2.80149 -0.00013 0.00000 0.02359 0.02410 2.82559 D35 -1.04854 -0.00174 0.00000 -0.13262 -0.13340 -1.18194 D36 1.20835 -0.00149 0.00000 -0.13902 -0.13911 1.06923 D37 -2.97157 -0.00238 0.00000 -0.14873 -0.14872 -3.12028 D38 3.12969 -0.00048 0.00000 -0.13701 -0.13784 2.99186 D39 -0.89661 -0.00023 0.00000 -0.14340 -0.14355 -1.04016 D40 1.20667 -0.00112 0.00000 -0.15311 -0.15315 1.05351 D41 1.06757 -0.00046 0.00000 -0.11765 -0.11901 0.94856 D42 -2.95873 -0.00022 0.00000 -0.12405 -0.12473 -3.08346 D43 -0.85546 -0.00110 0.00000 -0.13376 -0.13433 -0.98978 D44 2.65039 0.00101 0.00000 -0.09208 -0.09276 2.55763 D45 -1.62966 0.00167 0.00000 -0.08568 -0.08611 -1.71576 D46 0.44671 0.00165 0.00000 -0.08296 -0.08332 0.36339 D47 0.93914 -0.00041 0.00000 -0.07510 -0.07443 0.86471 D48 2.94228 0.00025 0.00000 -0.06870 -0.06777 2.87451 D49 -1.26454 0.00022 0.00000 -0.06597 -0.06499 -1.32953 D50 -0.87519 0.00015 0.00000 -0.06470 -0.06510 -0.94028 D51 1.12796 0.00081 0.00000 -0.05830 -0.05844 1.06952 D52 -3.07886 0.00078 0.00000 -0.05557 -0.05566 -3.13452 D53 0.05645 -0.00160 0.00000 0.12825 0.12762 0.18407 D54 -1.77079 -0.00004 0.00000 0.12010 0.12028 -1.65051 D55 1.81333 0.00126 0.00000 0.13009 0.12988 1.94322 D56 1.89037 -0.00182 0.00000 0.08239 0.08149 1.97186 D57 0.06312 -0.00027 0.00000 0.07424 0.07416 0.13728 D58 -2.63594 0.00103 0.00000 0.08423 0.08376 -2.55218 D59 -1.73636 -0.00241 0.00000 0.05665 0.05629 -1.68007 D60 2.71958 -0.00086 0.00000 0.04850 0.04895 2.76854 D61 0.02052 0.00044 0.00000 0.05849 0.05856 0.07908 D62 -1.90039 -0.00009 0.00000 -0.04281 -0.03988 -1.94027 D63 1.20128 0.00100 0.00000 0.00563 0.00767 1.20895 D64 2.75821 -0.00125 0.00000 -0.06966 -0.06983 2.68838 D65 -0.42330 -0.00017 0.00000 -0.02121 -0.02228 -0.44558 D66 0.05755 -0.00053 0.00000 -0.03266 -0.03283 0.02472 D67 -3.12397 0.00055 0.00000 0.01578 0.01473 -3.10924 D68 1.79601 0.00130 0.00000 -0.05363 -0.05639 1.73962 D69 -1.33301 0.00102 0.00000 -0.06347 -0.06595 -1.39896 D70 -0.09163 -0.00018 0.00000 -0.06296 -0.06250 -0.15414 D71 3.06254 -0.00046 0.00000 -0.07280 -0.07206 2.99048 D72 -2.82611 0.00054 0.00000 -0.05317 -0.05344 -2.87955 D73 0.32806 0.00026 0.00000 -0.06301 -0.06300 0.26506 D74 0.16601 0.00021 0.00000 0.10560 0.10533 0.27134 D75 2.38020 -0.00010 0.00000 0.09651 0.09619 2.47639 D76 -1.85894 0.00009 0.00000 0.11487 0.11486 -1.74408 D77 -2.03253 -0.00044 0.00000 0.10526 0.10535 -1.92718 D78 0.18167 -0.00075 0.00000 0.09616 0.09620 0.27787 D79 2.22571 -0.00056 0.00000 0.11453 0.11488 2.34058 D80 2.21914 0.00012 0.00000 0.11689 0.11661 2.33575 D81 -1.84985 -0.00020 0.00000 0.10779 0.10747 -1.74238 D82 0.19420 0.00000 0.00000 0.12616 0.12614 0.32034 D83 0.13047 -0.00023 0.00000 0.04167 0.04040 0.17087 D84 -3.02254 0.00008 0.00000 0.05125 0.04923 -2.97331 D85 -0.11800 0.00047 0.00000 -0.00788 -0.00690 -0.12490 D86 3.05866 -0.00035 0.00000 -0.04888 -0.04897 3.00969 Item Value Threshold Converged? Maximum Force 0.016301 0.000450 NO RMS Force 0.001987 0.000300 NO Maximum Displacement 0.381464 0.001800 NO RMS Displacement 0.093899 0.001200 NO Predicted change in Energy=-2.288897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116473 0.066247 -0.197740 2 6 0 0.205975 -0.205935 0.143472 3 6 0 -0.688424 2.366486 0.211659 4 6 0 -1.566623 1.380071 -0.128404 5 1 0 -1.679280 -0.690976 -0.711529 6 1 0 -2.519393 1.618073 -0.559576 7 6 0 1.090521 0.866740 -1.621166 8 1 0 0.864261 0.022248 -2.228002 9 6 0 0.493558 2.102691 -1.713625 10 1 0 -0.347170 2.354724 -2.314311 11 1 0 -0.968071 3.398044 0.097118 12 1 0 0.623320 -1.176587 -0.042348 13 6 0 0.462470 2.108017 1.172258 14 1 0 1.328993 2.693462 0.920512 15 1 0 0.147931 2.458333 2.149584 16 6 0 0.815418 0.596614 1.277621 17 1 0 1.880403 0.431489 1.355748 18 1 0 0.362175 0.199375 2.180815 19 6 0 1.492838 3.138818 -1.386358 20 6 0 2.473026 1.081071 -1.119830 21 8 0 2.619739 2.453945 -0.905471 22 8 0 1.480600 4.327248 -1.460002 23 8 0 3.337804 0.298511 -0.923023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392615 0.000000 3 C 2.375275 2.724325 0.000000 4 C 1.390531 2.394042 1.363777 0.000000 5 H 1.074299 2.126142 3.343972 2.154522 0.000000 6 H 2.123034 3.353940 2.123057 1.072532 2.461826 7 C 2.745498 2.246554 2.961947 3.090674 3.305408 8 H 2.836760 2.471699 3.722664 3.487290 3.045978 9 C 3.006196 2.976788 2.274508 2.698046 3.678315 10 H 3.210737 3.592164 2.548945 2.686113 3.690490 11 H 3.348110 3.790673 1.074912 2.116917 4.228453 12 H 2.143750 1.072787 3.786629 3.367456 2.446547 13 C 2.922119 2.545303 1.521220 2.517705 3.996262 14 H 3.759395 3.204913 2.163183 3.348106 4.813283 15 H 3.582000 3.335593 2.112695 3.048208 4.630639 16 C 2.488008 1.517169 2.555437 2.874862 3.440658 17 H 3.395290 2.163247 3.413506 3.870982 4.266722 18 H 2.803863 2.083133 3.110901 3.232151 3.650469 19 C 4.202619 3.896635 2.812127 3.746456 5.018471 20 C 3.842477 2.896867 3.663321 4.170263 4.533047 21 O 4.490130 3.741858 3.492789 4.391203 5.330076 22 O 5.147254 4.974490 3.368042 4.443486 5.977259 23 O 4.518913 3.346675 4.666320 5.084742 5.118101 6 7 8 9 10 6 H 0.000000 7 C 3.837050 0.000000 8 H 4.096268 1.064241 0.000000 9 C 3.262600 1.375677 2.174913 0.000000 10 H 2.887958 2.182086 2.629726 1.063564 0.000000 11 H 2.450744 3.687520 4.489947 2.663285 2.699820 12 H 4.237251 2.624144 2.504464 3.682889 4.309736 13 C 3.482929 3.120647 4.009193 2.886054 3.587833 14 H 4.261127 3.139094 4.155057 2.825887 3.659010 15 H 3.893611 4.200024 5.060721 3.894909 4.492463 16 C 3.942034 2.924315 3.552699 3.364433 4.164677 17 H 4.943142 3.110527 3.747437 3.759960 4.704280 18 H 4.222071 3.928222 4.440848 4.336650 5.035361 19 C 4.369694 2.319338 3.288841 1.476218 2.204888 20 C 5.052376 1.486135 2.221999 2.305340 3.316999 21 O 5.218142 2.317315 3.277795 2.301551 3.285913 22 O 4.914300 3.486151 4.416188 2.446881 2.821602 23 O 6.014990 2.420862 2.810286 3.459748 4.443280 11 12 13 14 15 11 H 0.000000 12 H 4.845537 0.000000 13 C 2.206024 3.505676 0.000000 14 H 2.539867 4.049982 1.075632 0.000000 15 H 2.518161 4.271207 1.084814 1.720700 0.000000 16 C 3.524547 2.218888 1.555639 2.188162 2.161447 17 H 4.300977 2.474033 2.203395 2.368544 2.782037 18 H 4.042628 2.627532 2.161056 2.956953 2.269310 19 C 2.885129 4.602732 2.944609 2.355173 3.843789 20 C 4.323249 3.111174 3.217238 2.841058 4.241696 21 O 3.843031 4.232190 3.015034 2.248912 3.929785 22 O 3.046971 5.747771 3.590316 2.891209 4.277611 23 O 5.402625 3.212464 3.991499 3.629013 4.927579 16 17 18 19 20 16 C 0.000000 17 H 1.080539 0.000000 18 H 1.085812 1.743453 0.000000 19 C 3.744126 3.872851 4.758513 0.000000 20 C 2.954680 2.627098 4.015886 2.294804 0.000000 21 O 3.386907 3.122508 4.439014 1.403641 1.397232 22 O 4.674898 4.823404 5.616561 1.190773 3.411494 23 O 3.360674 2.708228 4.300931 3.418468 1.182783 21 22 23 21 O 0.000000 22 O 2.261505 0.000000 23 O 2.271965 4.468588 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 2.374925 0.206534 -0.790962 2 6 0 1.615653 1.183431 -0.151778 3 6 0 1.129954 -1.444377 0.378000 4 6 0 2.136038 -1.129190 -0.487067 5 1 0 2.955473 0.489171 -1.649564 6 1 0 2.586262 -1.882730 -1.103346 7 6 0 -0.311321 0.631825 -1.166423 8 1 0 0.009657 1.163720 -2.030523 9 6 0 -0.466604 -0.732134 -1.077025 10 1 0 -0.180683 -1.449665 -1.808166 11 1 0 0.814680 -2.466288 0.486340 12 1 0 1.670184 2.205854 -0.472014 13 6 0 0.755359 -0.523239 1.529214 14 1 0 -0.299150 -0.557783 1.738504 15 1 0 1.241838 -0.909176 2.418716 16 6 0 1.235501 0.938009 1.296342 17 1 0 0.516823 1.663951 1.648585 18 1 0 2.150771 1.093528 1.859443 19 6 0 -1.595630 -1.023609 -0.171727 20 6 0 -1.279606 1.248757 -0.222805 21 8 0 -1.950477 0.201591 0.414088 22 8 0 -2.175810 -2.026877 0.101738 23 8 0 -1.502646 2.389458 -0.003650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2123025 0.8904753 0.6820363 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7462110494 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998735 0.037215 -0.004468 0.033521 Ang= 5.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.600492113 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0019 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 0.022658172 -0.012338263 0.003563175 2 6 -0.016353732 0.006439167 -0.005809429 3 6 0.007363272 0.008406791 0.000240791 4 6 -0.007475876 -0.007877654 -0.001544864 5 1 -0.002776939 0.003165129 0.000466963 6 1 -0.000036649 0.002662917 0.000150697 7 6 -0.003788448 0.003571272 0.002458169 8 1 0.000990441 -0.000871934 0.001511156 9 6 -0.002835578 0.003701357 0.000003497 10 1 0.001269822 -0.000035900 -0.001260167 11 1 -0.000323519 -0.000548025 -0.000463140 12 1 -0.000843947 -0.000752756 0.000114001 13 6 -0.000390033 0.000322340 0.003344735 14 1 -0.000350460 -0.000495875 0.000523328 15 1 -0.001861633 -0.001045379 -0.000065394 16 6 -0.002147997 -0.000473076 -0.000038667 17 1 -0.000041859 0.001446515 -0.001531206 18 1 0.001908027 0.000506370 0.000788696 19 6 0.006494324 -0.001301471 0.001424214 20 6 -0.013213399 0.007408227 -0.006847626 21 8 0.002285182 -0.003392480 -0.002781094 22 8 -0.004604598 -0.000303594 -0.000003671 23 8 0.014075426 -0.008193677 0.005755837 ------------------------------------------------------------------- Cartesian Forces: Max 0.022658172 RMS 0.005453632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016669974 RMS 0.002335463 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04229 -0.00162 0.00495 0.00961 0.01319 Eigenvalues --- 0.01607 0.01786 0.01827 0.02192 0.02389 Eigenvalues --- 0.02749 0.02985 0.03010 0.03265 0.03519 Eigenvalues --- 0.03681 0.04274 0.04618 0.04705 0.04892 Eigenvalues --- 0.05250 0.05468 0.05509 0.06008 0.06928 Eigenvalues --- 0.07952 0.08378 0.09246 0.09600 0.09787 Eigenvalues --- 0.10129 0.10878 0.11296 0.12815 0.13354 Eigenvalues --- 0.14178 0.16994 0.17236 0.20672 0.20833 Eigenvalues --- 0.23986 0.25598 0.27324 0.28173 0.29015 Eigenvalues --- 0.29394 0.29680 0.29866 0.30034 0.30063 Eigenvalues --- 0.30158 0.30309 0.30715 0.30812 0.31077 Eigenvalues --- 0.33271 0.34652 0.35327 0.36863 0.41778 Eigenvalues --- 0.71343 0.78741 0.98406 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D73 D46 1 -0.58662 -0.54678 -0.14646 0.14035 0.13846 D60 D34 D58 D65 R2 1 -0.13143 -0.13111 0.13089 -0.12648 -0.12514 RFO step: Lambda0=2.399932693D-06 Lambda=-3.82444358D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08846547 RMS(Int)= 0.00305741 Iteration 2 RMS(Cart)= 0.00393522 RMS(Int)= 0.00079442 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00079441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63166 -0.01621 0.00000 -0.03030 -0.03009 2.60157 R2 2.62772 0.00343 0.00000 0.00977 0.01024 2.63796 R3 2.03013 -0.00100 0.00000 -0.00170 -0.00170 2.02844 R4 4.24537 -0.00029 0.00000 -0.00166 -0.00178 4.24359 R5 2.02727 0.00033 0.00000 0.00144 0.00144 2.02872 R6 2.86703 0.00146 0.00000 0.00272 0.00282 2.86985 R7 2.57717 0.00682 0.00000 0.00801 0.00825 2.58541 R8 4.29820 0.00082 0.00000 0.00646 0.00622 4.30442 R9 2.03129 -0.00039 0.00000 -0.00118 -0.00118 2.03011 R10 2.87469 -0.00162 0.00000 -0.00403 -0.00403 2.87066 R11 2.02679 0.00056 0.00000 0.00079 0.00079 2.02759 R12 2.01112 -0.00038 0.00000 -0.00102 -0.00102 2.01010 R13 2.59965 0.00038 0.00000 -0.00253 -0.00308 2.59658 R14 2.80839 0.00156 0.00000 -0.00418 -0.00413 2.80425 R15 2.00985 -0.00030 0.00000 -0.00040 -0.00040 2.00945 R16 2.78965 -0.00071 0.00000 0.00444 0.00442 2.79407 R17 2.03265 -0.00067 0.00000 0.00294 0.00294 2.03559 R18 2.05000 0.00014 0.00000 -0.00008 -0.00008 2.04992 R19 2.93973 -0.00122 0.00000 0.00300 0.00313 2.94286 R20 2.04192 -0.00037 0.00000 -0.00167 -0.00167 2.04025 R21 2.05189 -0.00033 0.00000 -0.00142 -0.00142 2.05047 R22 2.65250 0.00030 0.00000 -0.00806 -0.00810 2.64440 R23 2.25023 -0.00026 0.00000 0.00003 0.00003 2.25026 R24 2.64039 -0.00191 0.00000 -0.00247 -0.00249 2.63789 R25 2.23514 0.01667 0.00000 0.01251 0.01251 2.24764 A1 2.07129 0.00165 0.00000 0.00281 0.00205 2.07334 A2 2.06793 0.00318 0.00000 0.02185 0.02224 2.09016 A3 2.11791 -0.00472 0.00000 -0.02484 -0.02456 2.09335 A4 1.65903 0.00094 0.00000 -0.00930 -0.00948 1.64955 A5 2.09882 -0.00167 0.00000 -0.00124 -0.00116 2.09766 A6 2.05018 0.00120 0.00000 0.01985 0.01916 2.06934 A7 1.71407 -0.00033 0.00000 -0.00748 -0.00665 1.70742 A8 1.74817 -0.00006 0.00000 -0.00370 -0.00459 1.74358 A9 2.03961 0.00021 0.00000 -0.00907 -0.00860 2.03101 A10 1.61049 -0.00166 0.00000 0.01930 0.01909 1.62958 A11 2.09442 0.00140 0.00000 -0.00203 -0.00195 2.09248 A12 2.11969 -0.00214 0.00000 -0.01491 -0.01572 2.10398 A13 1.72774 -0.00013 0.00000 -0.00619 -0.00525 1.72248 A14 1.69275 0.00245 0.00000 0.01003 0.00915 1.70190 A15 2.01216 0.00051 0.00000 0.00820 0.00871 2.02087 A16 2.07987 -0.00157 0.00000 0.00078 0.00000 2.07987 A17 2.06826 0.00322 0.00000 0.00976 0.01004 2.07829 A18 2.10805 -0.00170 0.00000 -0.01030 -0.00991 2.09814 A19 1.55609 -0.00205 0.00000 0.01205 0.01314 1.56923 A20 1.88695 0.00054 0.00000 0.00424 0.00127 1.88822 A21 1.74179 0.00195 0.00000 -0.04479 -0.04361 1.69818 A22 2.19240 0.00144 0.00000 0.01100 0.01142 2.20382 A23 2.09968 -0.00136 0.00000 -0.00766 -0.00810 2.09159 A24 1.87212 -0.00021 0.00000 0.00836 0.00824 1.88036 A25 1.84711 -0.00110 0.00000 0.01470 0.01164 1.85875 A26 1.61061 0.00065 0.00000 -0.02346 -0.02233 1.58828 A27 1.65360 0.00105 0.00000 0.02015 0.02177 1.67537 A28 2.20667 -0.00004 0.00000 0.00195 0.00264 2.20931 A29 1.89858 -0.00045 0.00000 -0.00780 -0.00820 1.89038 A30 2.08745 0.00026 0.00000 0.00254 0.00240 2.08986 A31 1.94896 -0.00016 0.00000 -0.00523 -0.00441 1.94455 A32 1.86990 0.00063 0.00000 -0.01043 -0.00954 1.86036 A33 1.96005 -0.00114 0.00000 0.00567 0.00287 1.96292 A34 1.84281 0.00031 0.00000 0.00701 0.00654 1.84935 A35 1.94108 0.00017 0.00000 0.00361 0.00434 1.94542 A36 1.89495 0.00032 0.00000 -0.00105 -0.00009 1.89487 A37 1.95214 0.00144 0.00000 0.01445 0.01154 1.96368 A38 1.94887 0.00034 0.00000 -0.00360 -0.00247 1.94640 A39 1.83446 -0.00025 0.00000 0.00508 0.00574 1.84019 A40 1.95734 -0.00171 0.00000 -0.00696 -0.00627 1.95107 A41 1.89344 -0.00002 0.00000 -0.00219 -0.00132 1.89212 A42 1.87063 0.00023 0.00000 -0.00696 -0.00741 1.86322 A43 1.85141 0.00068 0.00000 0.00768 0.00734 1.85875 A44 2.31833 -0.00518 0.00000 -0.02080 -0.02064 2.29769 A45 2.11344 0.00450 0.00000 0.01309 0.01323 2.12667 A46 1.86622 0.00008 0.00000 -0.00252 -0.00279 1.86342 A47 2.26642 0.00457 0.00000 0.01507 0.01512 2.28154 A48 2.15052 -0.00465 0.00000 -0.01242 -0.01238 2.13815 A49 1.92044 0.00009 0.00000 0.00122 0.00112 1.92156 D1 -1.18755 -0.00047 0.00000 -0.00374 -0.00238 -1.18993 D2 -2.97764 -0.00030 0.00000 0.01109 0.01152 -2.96613 D3 0.63141 0.00025 0.00000 -0.00875 -0.00888 0.62254 D4 1.71421 -0.00062 0.00000 -0.00807 -0.00714 1.70707 D5 -0.07588 -0.00044 0.00000 0.00676 0.00675 -0.06913 D6 -2.75001 0.00011 0.00000 -0.01308 -0.01364 -2.76365 D7 0.05095 0.00018 0.00000 -0.02651 -0.02648 0.02447 D8 2.94703 -0.00028 0.00000 -0.02691 -0.02734 2.91969 D9 -2.84366 -0.00082 0.00000 -0.02885 -0.02840 -2.87207 D10 0.05242 -0.00129 0.00000 -0.02925 -0.02926 0.02315 D11 -1.38375 0.00084 0.00000 0.09370 0.09335 -1.29040 D12 0.84054 0.00170 0.00000 0.11137 0.11139 0.95192 D13 2.79397 0.00246 0.00000 0.10300 0.10277 2.89674 D14 0.73834 -0.00073 0.00000 0.08891 0.08889 0.82723 D15 2.96263 0.00012 0.00000 0.10658 0.10692 3.06955 D16 -1.36712 0.00088 0.00000 0.09821 0.09830 -1.26882 D17 2.82082 -0.00063 0.00000 0.07626 0.07682 2.89764 D18 -1.23808 0.00023 0.00000 0.09393 0.09485 -1.14323 D19 0.71536 0.00099 0.00000 0.08556 0.08623 0.80159 D20 -0.76588 -0.00130 0.00000 0.09276 0.09284 -0.67304 D21 -2.97553 -0.00043 0.00000 0.09348 0.09404 -2.88150 D22 1.28526 -0.00073 0.00000 0.10058 0.10076 1.38602 D23 1.00024 0.00010 0.00000 0.08553 0.08454 1.08478 D24 -1.20942 0.00097 0.00000 0.08625 0.08575 -1.12367 D25 3.05138 0.00067 0.00000 0.09335 0.09247 -3.13934 D26 2.82723 -0.00025 0.00000 0.07182 0.07157 2.89880 D27 0.61757 0.00062 0.00000 0.07255 0.07277 0.69034 D28 -1.40482 0.00032 0.00000 0.07965 0.07949 -1.32533 D29 1.17131 0.00064 0.00000 -0.00039 -0.00190 1.16941 D30 -1.71902 0.00040 0.00000 -0.00292 -0.00393 -1.72295 D31 2.94709 -0.00028 0.00000 0.00361 0.00307 2.95016 D32 0.05676 -0.00051 0.00000 0.00108 0.00104 0.05780 D33 -0.56726 -0.00091 0.00000 -0.02220 -0.02202 -0.58928 D34 2.82559 -0.00115 0.00000 -0.02472 -0.02404 2.80154 D35 -1.18194 0.00160 0.00000 0.11236 0.11225 -1.06969 D36 1.06923 0.00150 0.00000 0.10927 0.10941 1.17864 D37 -3.12028 0.00194 0.00000 0.11093 0.11094 -3.00934 D38 2.99186 0.00054 0.00000 0.11129 0.11101 3.10286 D39 -1.04016 0.00044 0.00000 0.10820 0.10817 -0.93199 D40 1.05351 0.00088 0.00000 0.10986 0.10970 1.16321 D41 0.94856 -0.00055 0.00000 0.10173 0.10095 1.04951 D42 -3.08346 -0.00065 0.00000 0.09864 0.09811 -2.98535 D43 -0.98978 -0.00021 0.00000 0.10031 0.09964 -0.89015 D44 2.55763 -0.00036 0.00000 0.10964 0.10888 2.66651 D45 -1.71576 0.00030 0.00000 0.10919 0.10888 -1.60688 D46 0.36339 0.00044 0.00000 0.10451 0.10433 0.46772 D47 0.86471 0.00049 0.00000 0.08332 0.08385 0.94855 D48 2.87451 0.00115 0.00000 0.08287 0.08384 2.95835 D49 -1.32953 0.00129 0.00000 0.07819 0.07929 -1.25023 D50 -0.94028 -0.00075 0.00000 0.08320 0.08290 -0.85738 D51 1.06952 -0.00009 0.00000 0.08275 0.08290 1.15241 D52 -3.13452 0.00004 0.00000 0.07806 0.07835 -3.05617 D53 0.18407 0.00131 0.00000 -0.11785 -0.11820 0.06587 D54 -1.65051 0.00138 0.00000 -0.09981 -0.09940 -1.74991 D55 1.94322 0.00187 0.00000 -0.09228 -0.09222 1.85100 D56 1.97186 -0.00027 0.00000 -0.09305 -0.09384 1.87802 D57 0.13728 -0.00019 0.00000 -0.07500 -0.07504 0.06224 D58 -2.55218 0.00030 0.00000 -0.06748 -0.06786 -2.62004 D59 -1.68007 -0.00104 0.00000 -0.07249 -0.07287 -1.75294 D60 2.76854 -0.00096 0.00000 -0.05445 -0.05407 2.71446 D61 0.07908 -0.00047 0.00000 -0.04692 -0.04689 0.03219 D62 -1.94027 -0.00145 0.00000 0.03838 0.04085 -1.89942 D63 1.20895 -0.00171 0.00000 0.01837 0.02034 1.22929 D64 2.68838 0.00010 0.00000 0.05280 0.05288 2.74126 D65 -0.44558 -0.00016 0.00000 0.03279 0.03236 -0.41322 D66 0.02472 -0.00014 0.00000 0.02738 0.02711 0.05183 D67 -3.10924 -0.00039 0.00000 0.00736 0.00660 -3.10265 D68 1.73962 0.00004 0.00000 0.07112 0.06870 1.80832 D69 -1.39896 -0.00009 0.00000 0.08072 0.07861 -1.32034 D70 -0.15414 0.00091 0.00000 0.04910 0.04951 -0.10463 D71 2.99048 0.00078 0.00000 0.05869 0.05942 3.04990 D72 -2.87955 0.00143 0.00000 0.05595 0.05578 -2.82378 D73 0.26506 0.00131 0.00000 0.06554 0.06569 0.33075 D74 0.27134 -0.00137 0.00000 -0.13423 -0.13447 0.13687 D75 2.47639 -0.00112 0.00000 -0.13306 -0.13358 2.34281 D76 -1.74408 -0.00187 0.00000 -0.14720 -0.14722 -1.89130 D77 -1.92718 -0.00041 0.00000 -0.13452 -0.13427 -2.06145 D78 0.27787 -0.00016 0.00000 -0.13334 -0.13338 0.14449 D79 2.34058 -0.00091 0.00000 -0.14749 -0.14702 2.19357 D80 2.33575 -0.00108 0.00000 -0.14440 -0.14460 2.19115 D81 -1.74238 -0.00083 0.00000 -0.14322 -0.14371 -1.88609 D82 0.32034 -0.00157 0.00000 -0.15737 -0.15735 0.16298 D83 0.17087 -0.00093 0.00000 -0.03056 -0.03145 0.13942 D84 -2.97331 -0.00084 0.00000 -0.03884 -0.04024 -3.01355 D85 -0.12490 0.00076 0.00000 0.00361 0.00439 -0.12051 D86 3.00969 0.00104 0.00000 0.02212 0.02298 3.03267 Item Value Threshold Converged? Maximum Force 0.016670 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.327234 0.001800 NO RMS Displacement 0.088406 0.001200 NO Predicted change in Energy=-2.867349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085052 0.042438 -0.175848 2 6 0 0.232410 -0.177355 0.157716 3 6 0 -0.732865 2.371860 0.187248 4 6 0 -1.577720 1.348184 -0.144596 5 1 0 -1.647040 -0.730645 -0.664421 6 1 0 -2.528980 1.557503 -0.594613 7 6 0 1.049964 0.863229 -1.656552 8 1 0 0.758100 0.037174 -2.259797 9 6 0 0.518724 2.129669 -1.700407 10 1 0 -0.294151 2.455417 -2.303600 11 1 0 -1.044350 3.390244 0.045944 12 1 0 0.678938 -1.138849 -0.011559 13 6 0 0.383397 2.155941 1.194703 14 1 0 1.207755 2.826433 1.018040 15 1 0 -0.018593 2.426689 2.165181 16 6 0 0.856550 0.673296 1.250039 17 1 0 1.933415 0.595872 1.245656 18 1 0 0.515554 0.239398 2.184282 19 6 0 1.573507 3.089615 -1.310450 20 6 0 2.454384 0.977975 -1.191220 21 8 0 2.676524 2.327146 -0.910212 22 8 0 1.590653 4.280044 -1.286838 23 8 0 3.292474 0.147432 -1.041296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376691 0.000000 3 C 2.383711 2.726009 0.000000 4 C 1.395948 2.386469 1.368142 0.000000 5 H 1.073402 2.124705 3.344636 2.143957 0.000000 6 H 2.134412 3.346791 2.121441 1.072952 2.453226 7 C 2.724788 2.245613 2.975575 3.070165 3.286120 8 H 2.782100 2.483293 3.696183 3.413046 2.986548 9 C 3.041859 2.976064 2.277800 2.725132 3.734327 10 H 3.312901 3.642366 2.530568 2.744961 3.829909 11 H 3.355391 3.790827 1.074288 2.119150 4.224876 12 H 2.129340 1.073551 3.789168 3.360883 2.450108 13 C 2.915758 2.557813 1.519088 2.508421 3.988909 14 H 3.799074 3.273256 2.159366 3.360925 4.861413 15 H 3.507478 3.297569 2.103666 2.988163 4.541722 16 C 2.490171 1.518660 2.557515 2.885507 3.450242 17 H 3.382027 2.162155 3.373932 3.850565 4.269391 18 H 2.858487 2.088259 3.177120 3.321878 3.705793 19 C 4.200065 3.824545 2.842117 3.784446 5.038220 20 C 3.799186 2.844571 3.741878 4.182146 4.474213 21 O 4.461909 3.658783 3.581948 4.432057 5.301293 22 O 5.133322 4.878521 3.348557 4.465323 5.998088 23 O 4.463491 3.302591 4.760331 5.095553 5.031088 6 7 8 9 10 6 H 0.000000 7 C 3.797180 0.000000 8 H 3.986119 1.063699 0.000000 9 C 3.292212 1.374048 2.179164 0.000000 10 H 2.953193 2.181829 2.637622 1.063353 0.000000 11 H 2.444049 3.697357 4.450657 2.661201 2.637623 12 H 4.230958 2.617629 2.538479 3.682538 4.372539 13 C 3.470118 3.200792 4.069785 2.898390 3.575874 14 H 4.263101 3.321522 4.327398 2.889670 3.664241 15 H 3.830664 4.265192 5.088562 3.914038 4.477360 16 C 3.955550 2.919205 3.568374 3.307609 4.138649 17 H 4.921819 3.045452 3.739213 3.610148 4.584449 18 H 4.327684 3.927692 4.455285 4.320178 5.070251 19 C 4.437363 2.313153 3.299022 1.478556 2.208325 20 C 5.052298 1.483947 2.214576 2.309210 3.312804 21 O 5.271549 2.312094 3.278064 2.306405 3.283732 22 O 4.986259 3.479031 4.431901 2.438069 2.813460 23 O 6.006426 2.433055 2.814241 3.472373 4.447930 11 12 13 14 15 11 H 0.000000 12 H 4.846206 0.000000 13 C 2.209437 3.521087 0.000000 14 H 2.516909 4.130761 1.077190 0.000000 15 H 2.543969 4.235305 1.084771 1.726169 0.000000 16 C 3.527757 2.215186 1.557296 2.193893 2.162809 17 H 4.256161 2.482652 2.199765 2.356650 2.829797 18 H 4.115047 2.597687 2.160987 2.920961 2.251647 19 C 2.963674 4.513013 2.926415 2.371688 3.879983 20 C 4.426144 3.004123 3.371827 3.138743 4.413594 21 O 3.986140 4.100128 3.117436 2.474818 4.090428 22 O 3.084038 5.641096 3.482431 2.751736 4.235685 23 O 5.523220 3.089571 4.182885 3.970386 5.141951 16 17 18 19 20 16 C 0.000000 17 H 1.079654 0.000000 18 H 1.085061 1.737361 0.000000 19 C 3.592872 3.589146 4.632079 0.000000 20 C 2.933538 2.521066 3.962143 2.291109 0.000000 21 O 3.273256 2.863091 4.313279 1.399356 1.395913 22 O 4.470266 4.483764 5.434274 1.190787 3.414503 23 O 3.385332 2.697830 4.257240 3.418147 1.189401 21 22 23 21 O 0.000000 22 O 2.266004 0.000000 23 O 2.268861 4.476044 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 2.335651 0.502335 -0.722076 2 6 0 1.470760 1.293472 -0.000034 3 6 0 1.278499 -1.417149 0.216054 4 6 0 2.242279 -0.884773 -0.596052 5 1 0 2.903982 0.930188 -1.525901 6 1 0 2.761824 -1.508276 -1.297866 7 6 0 -0.349995 0.662959 -1.153326 8 1 0 -0.030349 1.254059 -1.977877 9 6 0 -0.426668 -0.708482 -1.117576 10 1 0 -0.129280 -1.380121 -1.886459 11 1 0 1.078269 -2.472257 0.188661 12 1 0 1.410941 2.347117 -0.196927 13 6 0 0.852147 -0.696279 1.483413 14 1 0 -0.162919 -0.938043 1.750861 15 1 0 1.472205 -1.084769 2.284245 16 6 0 1.066268 0.843569 1.392913 17 1 0 0.206526 1.389468 1.751368 18 1 0 1.897847 1.112307 2.036041 19 6 0 -1.514977 -1.088907 -0.191839 20 6 0 -1.364336 1.197164 -0.211076 21 8 0 -1.962847 0.095797 0.403212 22 8 0 -1.986760 -2.147270 0.082501 23 8 0 -1.668745 2.317331 0.048218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2038173 0.8963622 0.6845847 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7487829673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998673 -0.034967 0.001414 -0.037796 Ang= -5.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603084124 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0019 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 0.007020295 -0.002948746 0.001297517 2 6 -0.005594484 0.001629910 -0.001766834 3 6 0.001711854 0.002126199 -0.000266376 4 6 -0.002095964 -0.002332130 -0.000045708 5 1 -0.000775742 0.000858648 0.000053283 6 1 0.000025203 0.000849784 -0.000058056 7 6 -0.000647563 0.001347753 0.000482574 8 1 0.000287993 -0.000246705 0.000509662 9 6 -0.000979910 0.000483984 0.000105328 10 1 0.000522302 -0.000045906 -0.000466635 11 1 0.000189862 -0.000080311 -0.000221348 12 1 -0.000281543 -0.000303231 0.000312932 13 6 -0.000168328 0.000363862 0.000552377 14 1 0.000344420 0.000162817 0.000535729 15 1 -0.000728478 -0.000478028 -0.000180023 16 6 -0.000815601 -0.000370718 -0.000225514 17 1 0.000138913 0.000250312 -0.000779337 18 1 0.001066309 0.000054966 0.000323765 19 6 0.002063435 -0.000803874 0.000501254 20 6 -0.002607075 0.002391193 -0.001095427 21 8 -0.000189338 -0.001371054 -0.000999539 22 8 -0.001331712 0.000256296 0.000126853 23 8 0.002845151 -0.001795021 0.001303525 ------------------------------------------------------------------- Cartesian Forces: Max 0.007020295 RMS 0.001533340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005009634 RMS 0.000626162 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04233 -0.00581 0.00185 0.00923 0.01313 Eigenvalues --- 0.01606 0.01780 0.01822 0.02191 0.02382 Eigenvalues --- 0.02746 0.02959 0.03009 0.03277 0.03514 Eigenvalues --- 0.03684 0.04263 0.04647 0.04718 0.04903 Eigenvalues --- 0.05273 0.05466 0.05496 0.06008 0.06943 Eigenvalues --- 0.08000 0.08550 0.09262 0.09588 0.09792 Eigenvalues --- 0.10247 0.10889 0.11377 0.12811 0.13381 Eigenvalues --- 0.14191 0.16961 0.17324 0.20749 0.21001 Eigenvalues --- 0.24012 0.25611 0.27342 0.28129 0.29021 Eigenvalues --- 0.29403 0.29692 0.29916 0.30039 0.30065 Eigenvalues --- 0.30167 0.30314 0.30713 0.30805 0.31101 Eigenvalues --- 0.33264 0.35187 0.36144 0.37282 0.41928 Eigenvalues --- 0.71386 0.78970 0.98497 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D73 D46 1 0.58733 0.54689 0.14520 -0.14001 -0.13825 D60 D58 D34 D65 R2 1 0.13235 -0.13081 0.13034 0.12666 0.12545 RFO step: Lambda0=9.078658198D-08 Lambda=-6.07360071D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07851615 RMS(Int)= 0.00259328 Iteration 2 RMS(Cart)= 0.00317457 RMS(Int)= 0.00094883 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00094882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60157 -0.00501 0.00000 -0.05405 -0.05462 2.54695 R2 2.63796 0.00101 0.00000 0.01800 0.01734 2.65530 R3 2.02844 -0.00024 0.00000 -0.00334 -0.00334 2.02509 R4 4.24359 -0.00015 0.00000 0.12773 0.12745 4.37105 R5 2.02872 0.00011 0.00000 0.00186 0.00186 2.03058 R6 2.86985 0.00008 0.00000 0.00003 0.00044 2.87029 R7 2.58541 0.00176 0.00000 0.01731 0.01724 2.60266 R8 4.30442 -0.00018 0.00000 -0.06703 -0.06695 4.23747 R9 2.03011 -0.00010 0.00000 -0.00174 -0.00174 2.02837 R10 2.87066 -0.00031 0.00000 0.00613 0.00645 2.87711 R11 2.02759 0.00017 0.00000 0.00055 0.00055 2.02814 R12 2.01010 -0.00018 0.00000 -0.00327 -0.00327 2.00683 R13 2.59658 -0.00045 0.00000 -0.00207 -0.00216 2.59441 R14 2.80425 0.00033 0.00000 -0.00873 -0.00877 2.79548 R15 2.00945 -0.00015 0.00000 -0.00522 -0.00522 2.00423 R16 2.79407 -0.00031 0.00000 0.01666 0.01679 2.81086 R17 2.03559 0.00028 0.00000 0.00207 0.00207 2.03766 R18 2.04992 -0.00001 0.00000 -0.00236 -0.00236 2.04756 R19 2.94286 -0.00008 0.00000 -0.00116 -0.00021 2.94265 R20 2.04025 0.00012 0.00000 0.00025 0.00025 2.04050 R21 2.05047 -0.00008 0.00000 -0.00189 -0.00189 2.04858 R22 2.64440 -0.00032 0.00000 -0.04170 -0.04178 2.60262 R23 2.25026 0.00024 0.00000 0.00025 0.00025 2.25051 R24 2.63789 -0.00108 0.00000 0.00773 0.00756 2.64545 R25 2.24764 0.00342 0.00000 0.00625 0.00625 2.25389 A1 2.07334 0.00054 0.00000 0.01111 0.01051 2.08385 A2 2.09016 0.00084 0.00000 0.01919 0.01948 2.10964 A3 2.09335 -0.00135 0.00000 -0.02879 -0.02866 2.06469 A4 1.64955 0.00045 0.00000 0.01034 0.01097 1.66052 A5 2.09766 -0.00037 0.00000 -0.01435 -0.01538 2.08228 A6 2.06934 0.00049 0.00000 0.03294 0.03259 2.10192 A7 1.70742 0.00008 0.00000 0.04833 0.04932 1.75674 A8 1.74358 -0.00044 0.00000 -0.07401 -0.07524 1.66834 A9 2.03101 -0.00017 0.00000 -0.01237 -0.01084 2.02017 A10 1.62958 -0.00023 0.00000 -0.02398 -0.02339 1.60619 A11 2.09248 0.00045 0.00000 0.02407 0.02325 2.11573 A12 2.10398 -0.00055 0.00000 -0.01534 -0.01526 2.08872 A13 1.72248 -0.00007 0.00000 -0.01579 -0.01415 1.70833 A14 1.70190 0.00037 0.00000 0.05179 0.04991 1.75180 A15 2.02087 0.00007 0.00000 -0.01296 -0.01212 2.00875 A16 2.07987 -0.00048 0.00000 -0.00684 -0.00696 2.07291 A17 2.07829 0.00101 0.00000 0.01305 0.01294 2.09123 A18 2.09814 -0.00057 0.00000 -0.00552 -0.00542 2.09272 A19 1.56923 -0.00054 0.00000 -0.04007 -0.03844 1.53079 A20 1.88822 0.00027 0.00000 -0.02587 -0.02959 1.85864 A21 1.69818 0.00024 0.00000 0.07483 0.07613 1.77431 A22 2.20382 0.00029 0.00000 0.00581 0.00555 2.20937 A23 2.09159 -0.00017 0.00000 -0.00566 -0.00551 2.08608 A24 1.88036 -0.00009 0.00000 0.00008 0.00041 1.88077 A25 1.85875 -0.00027 0.00000 0.01743 0.01355 1.87230 A26 1.58828 0.00043 0.00000 0.02797 0.02935 1.61763 A27 1.67537 -0.00014 0.00000 -0.03923 -0.03725 1.63812 A28 2.20931 -0.00009 0.00000 -0.01253 -0.01178 2.19753 A29 1.89038 -0.00003 0.00000 -0.00761 -0.00799 1.88239 A30 2.08986 0.00010 0.00000 0.01548 0.01535 2.10521 A31 1.94455 0.00014 0.00000 -0.00164 -0.00091 1.94364 A32 1.86036 0.00020 0.00000 -0.00765 -0.00711 1.85325 A33 1.96292 -0.00051 0.00000 0.01048 0.00845 1.97137 A34 1.84935 0.00003 0.00000 0.00942 0.00911 1.85846 A35 1.94542 0.00010 0.00000 -0.01269 -0.01249 1.93292 A36 1.89487 0.00007 0.00000 0.00243 0.00350 1.89837 A37 1.96368 0.00043 0.00000 0.00003 -0.00213 1.96156 A38 1.94640 -0.00006 0.00000 -0.00721 -0.00661 1.93979 A39 1.84019 -0.00007 0.00000 0.01858 0.01908 1.85927 A40 1.95107 -0.00033 0.00000 -0.01324 -0.01311 1.93796 A41 1.89212 0.00005 0.00000 0.00985 0.01077 1.90289 A42 1.86322 -0.00002 0.00000 -0.00569 -0.00592 1.85729 A43 1.85875 -0.00001 0.00000 0.00275 0.00279 1.86154 A44 2.29769 -0.00136 0.00000 -0.03406 -0.03410 2.26359 A45 2.12667 0.00137 0.00000 0.03141 0.03137 2.15804 A46 1.86342 -0.00007 0.00000 -0.00289 -0.00309 1.86033 A47 2.28154 0.00112 0.00000 0.02602 0.02592 2.30746 A48 2.13815 -0.00105 0.00000 -0.02280 -0.02287 2.11528 A49 1.92156 0.00024 0.00000 0.00605 0.00617 1.92773 D1 -1.18993 0.00014 0.00000 0.03841 0.04018 -1.14975 D2 -2.96613 -0.00016 0.00000 -0.02176 -0.02093 -2.98706 D3 0.62254 -0.00001 0.00000 -0.03425 -0.03447 0.58807 D4 1.70707 0.00006 0.00000 0.04121 0.04236 1.74942 D5 -0.06913 -0.00024 0.00000 -0.01897 -0.01875 -0.08788 D6 -2.76365 -0.00009 0.00000 -0.03146 -0.03229 -2.79594 D7 0.02447 0.00012 0.00000 -0.00538 -0.00565 0.01882 D8 2.91969 -0.00015 0.00000 -0.00313 -0.00390 2.91578 D9 -2.87207 -0.00012 0.00000 -0.01507 -0.01452 -2.88659 D10 0.02315 -0.00039 0.00000 -0.01281 -0.01277 0.01038 D11 -1.29040 0.00010 0.00000 -0.09721 -0.09781 -1.38820 D12 0.95192 0.00027 0.00000 -0.11438 -0.11293 0.83900 D13 2.89674 0.00033 0.00000 -0.09102 -0.09074 2.80600 D14 0.82723 -0.00016 0.00000 -0.10124 -0.10130 0.72593 D15 3.06955 0.00000 0.00000 -0.11842 -0.11642 2.95313 D16 -1.26882 0.00007 0.00000 -0.09505 -0.09423 -1.36305 D17 2.89764 -0.00043 0.00000 -0.11958 -0.12005 2.77759 D18 -1.14323 -0.00026 0.00000 -0.13676 -0.13517 -1.27840 D19 0.80159 -0.00020 0.00000 -0.11339 -0.11298 0.68860 D20 -0.67304 -0.00024 0.00000 0.09092 0.09103 -0.58201 D21 -2.88150 -0.00009 0.00000 0.11452 0.11541 -2.76609 D22 1.38602 0.00001 0.00000 0.11426 0.11490 1.50092 D23 1.08478 0.00017 0.00000 0.06883 0.06661 1.15139 D24 -1.12367 0.00032 0.00000 0.09244 0.09099 -1.03268 D25 -3.13934 0.00042 0.00000 0.09217 0.09049 -3.04885 D26 2.89880 -0.00003 0.00000 0.07997 0.07962 2.97841 D27 0.69034 0.00012 0.00000 0.10358 0.10400 0.79434 D28 -1.32533 0.00022 0.00000 0.10332 0.10349 -1.22183 D29 1.16941 -0.00002 0.00000 0.04373 0.04185 1.21125 D30 -1.72295 0.00002 0.00000 0.03878 0.03745 -1.68550 D31 2.95016 -0.00016 0.00000 0.01529 0.01479 2.96496 D32 0.05780 -0.00012 0.00000 0.01034 0.01040 0.06820 D33 -0.58928 -0.00023 0.00000 0.00025 0.00023 -0.58905 D34 2.80154 -0.00018 0.00000 -0.00470 -0.00416 2.79738 D35 -1.06969 0.00046 0.00000 -0.11444 -0.11555 -1.18524 D36 1.17864 0.00046 0.00000 -0.11234 -0.11222 1.06642 D37 -3.00934 0.00060 0.00000 -0.09622 -0.09654 -3.10589 D38 3.10286 0.00005 0.00000 -0.13145 -0.13258 2.97029 D39 -0.93199 0.00005 0.00000 -0.12934 -0.12925 -1.06125 D40 1.16321 0.00020 0.00000 -0.11323 -0.11357 1.04964 D41 1.04951 -0.00010 0.00000 -0.12691 -0.12866 0.92085 D42 -2.98535 -0.00010 0.00000 -0.12480 -0.12533 -3.11068 D43 -0.89015 0.00005 0.00000 -0.10869 -0.10965 -0.99980 D44 2.66651 -0.00012 0.00000 0.04741 0.04692 2.71343 D45 -1.60688 0.00010 0.00000 0.05339 0.05322 -1.55366 D46 0.46772 0.00003 0.00000 0.05745 0.05773 0.52546 D47 0.94855 0.00004 0.00000 0.04722 0.04788 0.99643 D48 2.95835 0.00026 0.00000 0.05321 0.05417 3.01252 D49 -1.25023 0.00019 0.00000 0.05727 0.05869 -1.19154 D50 -0.85738 -0.00009 0.00000 0.04110 0.04105 -0.81633 D51 1.15241 0.00013 0.00000 0.04708 0.04735 1.19977 D52 -3.05617 0.00006 0.00000 0.05114 0.05187 -3.00430 D53 0.06587 0.00051 0.00000 0.13037 0.12951 0.19539 D54 -1.74991 0.00020 0.00000 0.08444 0.08474 -1.66517 D55 1.85100 0.00023 0.00000 0.09067 0.09026 1.94126 D56 1.87802 0.00016 0.00000 0.05787 0.05679 1.93481 D57 0.06224 -0.00014 0.00000 0.01195 0.01201 0.07425 D58 -2.62004 -0.00012 0.00000 0.01818 0.01753 -2.60250 D59 -1.75294 0.00016 0.00000 0.05641 0.05585 -1.69709 D60 2.71446 -0.00015 0.00000 0.01049 0.01108 2.72554 D61 0.03219 -0.00012 0.00000 0.01672 0.01660 0.04878 D62 -1.89942 -0.00038 0.00000 -0.01244 -0.01031 -1.90973 D63 1.22929 -0.00055 0.00000 0.01707 0.01914 1.24842 D64 2.74126 0.00013 0.00000 -0.00851 -0.00860 2.73266 D65 -0.41322 -0.00004 0.00000 0.02100 0.02085 -0.39237 D66 0.05183 -0.00002 0.00000 -0.01082 -0.01125 0.04058 D67 -3.10265 -0.00019 0.00000 0.01869 0.01820 -3.08445 D68 1.80832 -0.00012 0.00000 -0.01676 -0.01930 1.78901 D69 -1.32034 -0.00003 0.00000 -0.02534 -0.02732 -1.34766 D70 -0.10463 0.00023 0.00000 -0.01856 -0.01813 -0.12276 D71 3.04990 0.00032 0.00000 -0.02714 -0.02615 3.02375 D72 -2.82378 0.00031 0.00000 -0.00474 -0.00503 -2.82880 D73 0.33075 0.00040 0.00000 -0.01332 -0.01304 0.31771 D74 0.13687 -0.00044 0.00000 -0.10313 -0.10313 0.03374 D75 2.34281 -0.00044 0.00000 -0.12353 -0.12400 2.21881 D76 -1.89130 -0.00064 0.00000 -0.13208 -0.13225 -2.02355 D77 -2.06145 -0.00031 0.00000 -0.09906 -0.09856 -2.16001 D78 0.14449 -0.00032 0.00000 -0.11947 -0.11943 0.02506 D79 2.19357 -0.00051 0.00000 -0.12801 -0.12768 2.06588 D80 2.19115 -0.00045 0.00000 -0.10476 -0.10460 2.08655 D81 -1.88609 -0.00045 0.00000 -0.12517 -0.12547 -2.01156 D82 0.16298 -0.00064 0.00000 -0.13371 -0.13372 0.02926 D83 0.13942 -0.00021 0.00000 0.01216 0.01153 0.15095 D84 -3.01355 -0.00031 0.00000 0.01914 0.01837 -2.99519 D85 -0.12051 0.00015 0.00000 -0.00219 -0.00157 -0.12208 D86 3.03267 0.00029 0.00000 -0.02914 -0.02749 3.00517 Item Value Threshold Converged? Maximum Force 0.005010 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.297412 0.001800 NO RMS Displacement 0.078788 0.001200 NO Predicted change in Energy=-2.806980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125996 0.062652 -0.168350 2 6 0 0.144801 -0.216550 0.183289 3 6 0 -0.671782 2.388261 0.176956 4 6 0 -1.564995 1.397435 -0.165533 5 1 0 -1.735684 -0.671626 -0.655702 6 1 0 -2.494712 1.654456 -0.636085 7 6 0 1.101838 0.858521 -1.627385 8 1 0 0.866180 0.000523 -2.207115 9 6 0 0.503311 2.091348 -1.709635 10 1 0 -0.324604 2.341156 -2.323645 11 1 0 -0.911573 3.425405 0.039289 12 1 0 0.522010 -1.213115 0.044739 13 6 0 0.403886 2.106787 1.217016 14 1 0 1.253426 2.758541 1.089755 15 1 0 -0.032440 2.354457 2.177379 16 6 0 0.851236 0.615417 1.239611 17 1 0 1.923875 0.531073 1.148686 18 1 0 0.590103 0.182592 2.198600 19 6 0 1.521043 3.116866 -1.356063 20 6 0 2.489244 1.061057 -1.155756 21 8 0 2.636300 2.433839 -0.924227 22 8 0 1.452970 4.304798 -1.405770 23 8 0 3.395163 0.304816 -0.982652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347787 0.000000 3 C 2.394578 2.729815 0.000000 4 C 1.405125 2.376979 1.377267 0.000000 5 H 1.071632 2.108845 3.344865 2.133171 0.000000 6 H 2.150814 3.337525 2.126636 1.073244 2.446869 7 C 2.779467 2.313058 2.956600 3.088598 3.367054 8 H 2.851173 2.506300 3.708155 3.468434 3.102960 9 C 3.024204 3.006341 2.242371 2.672762 3.709164 10 H 3.237145 3.612052 2.525027 2.662072 3.721564 11 H 3.375974 3.794799 1.073368 2.140461 4.236489 12 H 2.094973 1.074534 3.796384 3.348847 2.425080 13 C 2.904869 2.556093 1.522502 2.508209 3.975477 14 H 3.809501 3.301802 2.162576 3.372218 4.873135 15 H 3.456976 3.258510 2.100379 2.958691 4.481581 16 C 2.489448 1.518893 2.567449 2.902439 3.455553 17 H 3.354954 2.157785 3.336292 3.827528 4.253784 18 H 2.926062 2.102163 3.247211 3.421903 3.779685 19 C 4.212565 3.921136 2.772994 3.727926 5.044745 20 C 3.878368 2.986926 3.678271 4.186949 4.593720 21 O 4.510958 3.802462 3.486845 4.393247 5.369382 22 O 5.116452 4.967797 3.269971 4.370247 5.957761 23 O 4.600283 3.492290 4.714390 5.144382 5.233156 6 7 8 9 10 6 H 0.000000 7 C 3.814625 0.000000 8 H 4.061923 1.061971 0.000000 9 C 3.214269 1.372903 2.179612 0.000000 10 H 2.833511 2.172031 2.628708 1.060591 0.000000 11 H 2.469559 3.663403 4.465037 2.615404 2.665255 12 H 4.217475 2.724679 2.581127 3.741344 4.354175 13 C 3.469936 3.183696 4.046571 2.928380 3.622417 14 H 4.271541 3.319021 4.315782 2.973954 3.783608 15 H 3.803731 4.242716 5.056907 3.932574 4.510516 16 C 3.974067 2.888177 3.501177 3.316245 4.130081 17 H 4.896051 2.913681 3.558315 3.552811 4.515434 18 H 4.440486 3.918790 4.418110 4.350309 5.093799 19 C 4.333970 2.312892 3.296169 1.487441 2.223590 20 C 5.045988 1.479307 2.205544 2.304824 3.304596 21 O 5.197859 2.308815 3.271108 2.298654 3.276265 22 O 4.816733 3.471201 4.417382 2.427663 2.803240 23 O 6.052459 2.445732 2.826245 3.476062 4.447652 11 12 13 14 15 11 H 0.000000 12 H 4.855004 0.000000 13 C 2.203684 3.522774 0.000000 14 H 2.497080 4.171460 1.078284 0.000000 15 H 2.547790 4.193225 1.083521 1.731953 0.000000 16 C 3.527648 2.208990 1.557183 2.185679 2.164383 17 H 4.200915 2.495219 2.190414 2.326927 2.865329 18 H 4.175344 2.567441 2.168113 2.881848 2.259427 19 C 2.821315 4.659297 2.981448 2.486371 3.934436 20 C 4.310896 3.237755 3.327509 3.074250 4.375107 21 O 3.807751 4.325435 3.110555 2.464527 4.092485 22 O 2.907334 5.780833 3.579223 2.942512 4.341571 23 O 5.415756 3.408028 4.127151 3.860398 5.092670 16 17 18 19 20 16 C 0.000000 17 H 1.079785 0.000000 18 H 1.084061 1.732832 0.000000 19 C 3.666526 3.622481 4.702366 0.000000 20 C 2.935889 2.431250 3.953497 2.281203 0.000000 21 O 3.342948 2.902591 4.359711 1.377246 1.399914 22 O 4.579483 4.581267 5.543340 1.190919 3.414415 23 O 3.392122 2.599708 4.243072 3.399910 1.192709 21 22 23 21 O 0.000000 22 O 2.265534 0.000000 23 O 2.260979 4.466655 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 2.383218 0.337950 -0.763394 2 6 0 1.625221 1.243792 -0.114224 3 6 0 1.166756 -1.410097 0.331392 4 6 0 2.167326 -1.031763 -0.536125 5 1 0 2.986316 0.624991 -1.601414 6 1 0 2.611330 -1.757733 -1.190099 7 6 0 -0.351128 0.645195 -1.156319 8 1 0 -0.034203 1.218311 -1.992308 9 6 0 -0.430221 -0.723579 -1.085147 10 1 0 -0.124231 -1.404358 -1.838649 11 1 0 0.859787 -2.435349 0.413539 12 1 0 1.690327 2.279798 -0.391852 13 6 0 0.850771 -0.542517 1.541959 14 1 0 -0.163638 -0.689686 1.876641 15 1 0 1.492259 -0.894180 2.341236 16 6 0 1.137325 0.968437 1.297574 17 1 0 0.272892 1.570283 1.535214 18 1 0 1.928016 1.290754 1.965487 19 6 0 -1.541216 -1.068577 -0.158245 20 6 0 -1.359229 1.204248 -0.229205 21 8 0 -1.968469 0.114127 0.403426 22 8 0 -2.014457 -2.130509 0.099882 23 8 0 -1.693549 2.323712 0.010768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2085431 0.8860539 0.6780503 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.6674359783 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999547 0.027374 -0.001610 0.012381 Ang= 3.45 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601973584 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0019 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 -0.017375483 0.008429988 -0.005044804 2 6 0.014600381 -0.007710530 0.009816021 3 6 -0.006768295 -0.008243543 0.001655710 4 6 0.006838012 0.007841634 0.004469921 5 1 0.000278838 -0.001924757 -0.000237431 6 1 0.000249929 -0.000529573 -0.000301054 7 6 -0.000309473 0.003593009 -0.004702613 8 1 -0.001440685 -0.001741472 0.001159499 9 6 0.007638152 -0.006063636 0.000426005 10 1 -0.000412033 0.002408616 -0.001241568 11 1 -0.002426112 -0.000275208 -0.001384524 12 1 0.001736860 0.000884621 -0.001364894 13 6 0.000632687 0.000065389 -0.002266806 14 1 0.000101725 0.000460509 0.000055865 15 1 -0.000689691 0.000327603 0.000249488 16 6 0.000982485 0.001030691 -0.001813354 17 1 -0.000578243 -0.001580238 0.000411138 18 1 -0.000758322 -0.000160778 0.000360503 19 6 -0.011512120 0.001780827 -0.004088440 20 6 0.004683171 -0.001852470 -0.001625292 21 8 0.007191711 0.000392743 0.002642744 22 8 0.002423166 0.002335523 0.002131562 23 8 -0.005086657 0.000531053 0.000692325 ------------------------------------------------------------------- Cartesian Forces: Max 0.017375483 RMS 0.004618131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015138467 RMS 0.001892428 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04251 0.00160 0.00260 0.00934 0.01328 Eigenvalues --- 0.01632 0.01792 0.01825 0.02192 0.02386 Eigenvalues --- 0.02744 0.02972 0.03006 0.03293 0.03525 Eigenvalues --- 0.03688 0.04263 0.04642 0.04721 0.04888 Eigenvalues --- 0.05271 0.05481 0.05494 0.06018 0.06937 Eigenvalues --- 0.08002 0.08540 0.09259 0.09613 0.09788 Eigenvalues --- 0.10325 0.10914 0.11417 0.12816 0.13420 Eigenvalues --- 0.14243 0.17015 0.17349 0.20812 0.21089 Eigenvalues --- 0.24014 0.25609 0.27354 0.28156 0.29023 Eigenvalues --- 0.29413 0.29695 0.29938 0.30039 0.30065 Eigenvalues --- 0.30171 0.30314 0.30722 0.30819 0.31115 Eigenvalues --- 0.33266 0.35237 0.36482 0.37910 0.41959 Eigenvalues --- 0.71344 0.79036 0.98498 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D73 D60 1 0.57764 0.55861 0.14388 -0.14297 0.13172 D46 D58 D34 D65 R2 1 -0.12961 -0.12866 0.12795 0.12709 0.12658 RFO step: Lambda0=2.514715746D-04 Lambda=-2.96090890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04050995 RMS(Int)= 0.00076825 Iteration 2 RMS(Cart)= 0.00088907 RMS(Int)= 0.00021095 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00021095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54695 0.01514 0.00000 0.04906 0.04890 2.59585 R2 2.65530 -0.00185 0.00000 -0.01775 -0.01793 2.63738 R3 2.02509 0.00127 0.00000 0.00406 0.00406 2.02916 R4 4.37105 0.00233 0.00000 -0.06160 -0.06165 4.30939 R5 2.03058 -0.00003 0.00000 -0.00106 -0.00106 2.02951 R6 2.87029 -0.00214 0.00000 -0.00457 -0.00440 2.86589 R7 2.60266 -0.00898 0.00000 -0.01558 -0.01559 2.58707 R8 4.23747 0.00369 0.00000 0.00016 0.00015 4.23762 R9 2.02837 0.00045 0.00000 0.00250 0.00250 2.03087 R10 2.87711 0.00022 0.00000 -0.00345 -0.00341 2.87370 R11 2.02814 -0.00021 0.00000 0.00043 0.00043 2.02857 R12 2.00683 0.00109 0.00000 0.00327 0.00327 2.01011 R13 2.59441 -0.00164 0.00000 0.00227 0.00220 2.59661 R14 2.79548 0.00016 0.00000 0.00431 0.00432 2.79980 R15 2.00423 0.00161 0.00000 0.00727 0.00727 2.01150 R16 2.81086 0.00003 0.00000 -0.01252 -0.01253 2.79833 R17 2.03766 0.00035 0.00000 0.00135 0.00135 2.03901 R18 2.04756 0.00057 0.00000 0.00262 0.00262 2.05017 R19 2.94265 0.00105 0.00000 0.00243 0.00270 2.94534 R20 2.04050 -0.00049 0.00000 -0.00082 -0.00082 2.03968 R21 2.04858 0.00057 0.00000 0.00239 0.00239 2.05097 R22 2.60262 0.00680 0.00000 0.04126 0.04125 2.64387 R23 2.25051 0.00210 0.00000 -0.00162 -0.00162 2.24889 R24 2.64545 0.00218 0.00000 -0.00522 -0.00521 2.64024 R25 2.25389 -0.00410 0.00000 -0.00086 -0.00086 2.25303 A1 2.08385 -0.00223 0.00000 -0.00474 -0.00486 2.07899 A2 2.10964 -0.00035 0.00000 -0.01327 -0.01321 2.09643 A3 2.06469 0.00250 0.00000 0.01761 0.01764 2.08232 A4 1.66052 -0.00100 0.00000 -0.00609 -0.00605 1.65447 A5 2.08228 0.00159 0.00000 0.00794 0.00764 2.08993 A6 2.10192 -0.00162 0.00000 -0.01344 -0.01338 2.08854 A7 1.75674 -0.00032 0.00000 -0.02863 -0.02840 1.72834 A8 1.66834 0.00035 0.00000 0.02550 0.02527 1.69361 A9 2.02017 0.00040 0.00000 0.00909 0.00936 2.02954 A10 1.60619 0.00192 0.00000 0.02113 0.02123 1.62742 A11 2.11573 -0.00244 0.00000 -0.02133 -0.02151 2.09422 A12 2.08872 0.00157 0.00000 0.00102 0.00098 2.08970 A13 1.70833 -0.00004 0.00000 -0.00030 0.00011 1.70844 A14 1.75180 -0.00192 0.00000 -0.00520 -0.00561 1.74619 A15 2.00875 0.00082 0.00000 0.01338 0.01347 2.02222 A16 2.07291 0.00220 0.00000 0.00164 0.00166 2.07457 A17 2.09123 -0.00160 0.00000 -0.00427 -0.00435 2.08689 A18 2.09272 -0.00063 0.00000 0.00118 0.00117 2.09390 A19 1.53079 0.00016 0.00000 0.00661 0.00688 1.53767 A20 1.85864 0.00041 0.00000 0.01812 0.01728 1.87592 A21 1.77431 -0.00169 0.00000 -0.04332 -0.04303 1.73128 A22 2.20937 -0.00019 0.00000 0.00574 0.00574 2.21511 A23 2.08608 -0.00016 0.00000 0.00244 0.00222 2.08830 A24 1.88077 0.00079 0.00000 -0.00094 -0.00082 1.87995 A25 1.87230 0.00008 0.00000 -0.00633 -0.00713 1.86517 A26 1.61763 -0.00064 0.00000 0.00501 0.00522 1.62285 A27 1.63812 -0.00018 0.00000 0.00148 0.00192 1.64004 A28 2.19753 0.00035 0.00000 0.00520 0.00554 2.20307 A29 1.88239 0.00129 0.00000 0.00948 0.00929 1.89168 A30 2.10521 -0.00135 0.00000 -0.01591 -0.01595 2.08926 A31 1.94364 -0.00011 0.00000 0.00589 0.00595 1.94959 A32 1.85325 -0.00118 0.00000 -0.00893 -0.00891 1.84434 A33 1.97137 0.00135 0.00000 -0.00122 -0.00143 1.96993 A34 1.85846 0.00022 0.00000 -0.00199 -0.00200 1.85646 A35 1.93292 -0.00043 0.00000 0.00722 0.00720 1.94012 A36 1.89837 0.00005 0.00000 -0.00199 -0.00191 1.89645 A37 1.96156 -0.00111 0.00000 -0.00178 -0.00183 1.95973 A38 1.93979 -0.00058 0.00000 -0.00173 -0.00175 1.93804 A39 1.85927 0.00046 0.00000 -0.00235 -0.00234 1.85693 A40 1.93796 0.00156 0.00000 0.01086 0.01083 1.94879 A41 1.90289 -0.00005 0.00000 -0.00253 -0.00248 1.90041 A42 1.85729 -0.00027 0.00000 -0.00321 -0.00322 1.85408 A43 1.86154 -0.00059 0.00000 -0.00408 -0.00424 1.85730 A44 2.26359 0.00385 0.00000 0.02936 0.02933 2.29293 A45 2.15804 -0.00327 0.00000 -0.02536 -0.02537 2.13267 A46 1.86033 0.00083 0.00000 0.00566 0.00548 1.86581 A47 2.30746 -0.00304 0.00000 -0.02297 -0.02311 2.28435 A48 2.11528 0.00223 0.00000 0.01778 0.01762 2.13289 A49 1.92773 -0.00228 0.00000 -0.00561 -0.00566 1.92207 D1 -1.14975 0.00022 0.00000 -0.00958 -0.00920 -1.15895 D2 -2.98706 0.00081 0.00000 0.02573 0.02599 -2.96106 D3 0.58807 -0.00028 0.00000 0.01411 0.01416 0.60223 D4 1.74942 0.00020 0.00000 -0.00899 -0.00879 1.74063 D5 -0.08788 0.00079 0.00000 0.02632 0.02640 -0.06148 D6 -2.79594 -0.00031 0.00000 0.01471 0.01457 -2.78137 D7 0.01882 0.00004 0.00000 0.00081 0.00072 0.01954 D8 2.91578 -0.00018 0.00000 -0.00566 -0.00589 2.90989 D9 -2.88659 0.00044 0.00000 0.00442 0.00456 -2.88202 D10 0.01038 0.00022 0.00000 -0.00205 -0.00205 0.00833 D11 -1.38820 -0.00121 0.00000 0.03597 0.03592 -1.35228 D12 0.83900 -0.00128 0.00000 0.04752 0.04780 0.88680 D13 2.80600 -0.00096 0.00000 0.03515 0.03504 2.84104 D14 0.72593 0.00011 0.00000 0.03629 0.03643 0.76236 D15 2.95313 0.00003 0.00000 0.04785 0.04831 3.00144 D16 -1.36305 0.00035 0.00000 0.03548 0.03555 -1.32750 D17 2.77759 0.00055 0.00000 0.04648 0.04642 2.82401 D18 -1.27840 0.00048 0.00000 0.05804 0.05831 -1.22009 D19 0.68860 0.00080 0.00000 0.04566 0.04555 0.73416 D20 -0.58201 0.00114 0.00000 -0.00928 -0.00921 -0.59122 D21 -2.76609 0.00038 0.00000 -0.02095 -0.02079 -2.78688 D22 1.50092 0.00074 0.00000 -0.01490 -0.01476 1.48616 D23 1.15139 -0.00014 0.00000 -0.00348 -0.00382 1.14757 D24 -1.03268 -0.00090 0.00000 -0.01514 -0.01540 -1.04808 D25 -3.04885 -0.00054 0.00000 -0.00910 -0.00937 -3.05823 D26 2.97841 -0.00022 0.00000 -0.02049 -0.02048 2.95793 D27 0.79434 -0.00099 0.00000 -0.03215 -0.03207 0.76227 D28 -1.22183 -0.00062 0.00000 -0.02611 -0.02604 -1.24787 D29 1.21125 -0.00076 0.00000 -0.01509 -0.01547 1.19579 D30 -1.68550 -0.00039 0.00000 -0.00784 -0.00804 -1.69354 D31 2.96496 0.00003 0.00000 -0.00545 -0.00580 2.95916 D32 0.06820 0.00039 0.00000 0.00181 0.00163 0.06984 D33 -0.58905 0.00008 0.00000 -0.02176 -0.02179 -0.61083 D34 2.79738 0.00044 0.00000 -0.01451 -0.01436 2.78303 D35 -1.18524 -0.00088 0.00000 0.05226 0.05196 -1.13328 D36 1.06642 -0.00075 0.00000 0.05816 0.05805 1.12447 D37 -3.10589 -0.00219 0.00000 0.04282 0.04274 -3.06314 D38 2.97029 0.00126 0.00000 0.07009 0.06982 3.04011 D39 -1.06125 0.00139 0.00000 0.07599 0.07591 -0.98533 D40 1.04964 -0.00006 0.00000 0.06066 0.06061 1.11024 D41 0.92085 0.00090 0.00000 0.05747 0.05711 0.97796 D42 -3.11068 0.00102 0.00000 0.06337 0.06320 -3.04748 D43 -0.99980 -0.00042 0.00000 0.04804 0.04789 -0.95191 D44 2.71343 0.00117 0.00000 0.03741 0.03742 2.75085 D45 -1.55366 0.00070 0.00000 0.03293 0.03294 -1.52072 D46 0.52546 0.00077 0.00000 0.02402 0.02410 0.54956 D47 0.99643 -0.00036 0.00000 0.01529 0.01543 1.01186 D48 3.01252 -0.00083 0.00000 0.01081 0.01095 3.02348 D49 -1.19154 -0.00076 0.00000 0.00190 0.00211 -1.18943 D50 -0.81633 0.00045 0.00000 0.01431 0.01422 -0.80210 D51 1.19977 -0.00002 0.00000 0.00983 0.00975 1.20951 D52 -3.00430 0.00006 0.00000 0.00092 0.00091 -3.00339 D53 0.19539 -0.00188 0.00000 -0.06233 -0.06262 0.13277 D54 -1.66517 -0.00127 0.00000 -0.06652 -0.06657 -1.73174 D55 1.94126 -0.00157 0.00000 -0.05956 -0.05980 1.88146 D56 1.93481 -0.00141 0.00000 -0.03662 -0.03684 1.89797 D57 0.07425 -0.00081 0.00000 -0.04081 -0.04079 0.03346 D58 -2.60250 -0.00110 0.00000 -0.03385 -0.03402 -2.63652 D59 -1.69709 -0.00048 0.00000 -0.02087 -0.02106 -1.71815 D60 2.72554 0.00013 0.00000 -0.02506 -0.02501 2.70053 D61 0.04878 -0.00017 0.00000 -0.01810 -0.01824 0.03055 D62 -1.90973 0.00022 0.00000 0.00189 0.00210 -1.90763 D63 1.24842 -0.00108 0.00000 -0.03229 -0.03176 1.21666 D64 2.73266 0.00105 0.00000 0.01873 0.01853 2.75119 D65 -0.39237 -0.00025 0.00000 -0.01544 -0.01533 -0.40770 D66 0.04058 0.00023 0.00000 0.00311 0.00285 0.04343 D67 -3.08445 -0.00107 0.00000 -0.03106 -0.03101 -3.11546 D68 1.78901 0.00054 0.00000 0.02470 0.02405 1.81307 D69 -1.34766 0.00090 0.00000 0.04559 0.04532 -1.30234 D70 -0.12276 0.00028 0.00000 0.02916 0.02922 -0.09354 D71 3.02375 0.00064 0.00000 0.05004 0.05049 3.07424 D72 -2.82880 -0.00048 0.00000 0.02948 0.02926 -2.79954 D73 0.31771 -0.00013 0.00000 0.05036 0.05053 0.36823 D74 0.03374 0.00076 0.00000 -0.00183 -0.00179 0.03195 D75 2.21881 0.00035 0.00000 0.00294 0.00293 2.22174 D76 -2.02355 0.00089 0.00000 0.00381 0.00380 -2.01975 D77 -2.16001 0.00020 0.00000 -0.01446 -0.01440 -2.17441 D78 0.02506 -0.00021 0.00000 -0.00969 -0.00968 0.01538 D79 2.06588 0.00034 0.00000 -0.00882 -0.00880 2.05708 D80 2.08655 0.00015 0.00000 -0.01498 -0.01494 2.07161 D81 -2.01156 -0.00026 0.00000 -0.01021 -0.01022 -2.02178 D82 0.02926 0.00029 0.00000 -0.00934 -0.00934 0.01992 D83 0.15095 -0.00042 0.00000 -0.02832 -0.02839 0.12256 D84 -2.99519 -0.00072 0.00000 -0.04744 -0.04706 -3.04224 D85 -0.12208 0.00020 0.00000 0.01705 0.01715 -0.10492 D86 3.00517 0.00126 0.00000 0.04619 0.04695 3.05212 Item Value Threshold Converged? Maximum Force 0.015138 0.000450 NO RMS Force 0.001892 0.000300 NO Maximum Displacement 0.196434 0.001800 NO RMS Displacement 0.040479 0.001200 NO Predicted change in Energy=-1.512313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115295 0.062452 -0.164442 2 6 0 0.189982 -0.197897 0.175292 3 6 0 -0.689207 2.381386 0.163719 4 6 0 -1.568187 1.382552 -0.158674 5 1 0 -1.709762 -0.695123 -0.639519 6 1 0 -2.506618 1.622676 -0.621306 7 6 0 1.074123 0.855512 -1.643773 8 1 0 0.809730 0.002717 -2.221959 9 6 0 0.509050 2.106169 -1.711653 10 1 0 -0.300784 2.397409 -2.338052 11 1 0 -0.965066 3.409069 0.012969 12 1 0 0.596495 -1.179100 0.015905 13 6 0 0.388623 2.129942 1.206591 14 1 0 1.218718 2.810101 1.094496 15 1 0 -0.069045 2.361078 2.162695 16 6 0 0.874008 0.649043 1.231116 17 1 0 1.947894 0.580390 1.147099 18 1 0 0.616091 0.210653 2.189878 19 6 0 1.533675 3.103201 -1.325809 20 6 0 2.468648 1.016059 -1.169809 21 8 0 2.657870 2.377199 -0.917747 22 8 0 1.504054 4.292653 -1.301822 23 8 0 3.328602 0.210566 -0.987791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373662 0.000000 3 C 2.380481 2.725033 0.000000 4 C 1.395639 2.387574 1.369018 0.000000 5 H 1.073783 2.126071 3.339405 2.137285 0.000000 6 H 2.139813 3.349732 2.120115 1.073471 2.451020 7 C 2.758789 2.280433 2.950365 3.076539 3.341109 8 H 2.818274 2.484180 3.687321 3.437380 3.055967 9 C 3.034656 2.995178 2.242451 2.692634 3.730929 10 H 3.292421 3.646007 2.531796 2.717708 3.799209 11 H 3.354682 3.790869 1.074689 2.121317 4.221932 12 H 2.122311 1.073972 3.788395 3.358331 2.445943 13 C 2.901036 2.553795 1.520698 2.500329 3.973957 14 H 3.818654 3.309273 2.165715 3.372710 4.885632 15 H 3.434222 3.250418 2.093064 2.931500 4.459229 16 C 2.499799 1.516563 2.565929 2.904112 3.461492 17 H 3.372170 2.154158 3.341395 3.835535 4.265840 18 H 2.926172 2.099295 3.243640 3.414691 3.772998 19 C 4.196662 3.867308 2.771447 3.734218 5.041641 20 C 3.842496 2.911238 3.689778 4.177648 4.546258 21 O 4.490245 3.730460 3.517458 4.407388 5.347222 22 O 5.103844 4.906495 3.257476 4.383393 5.970357 23 O 4.521953 3.372023 4.709695 5.102894 5.130953 6 7 8 9 10 6 H 0.000000 7 C 3.802063 0.000000 8 H 4.022998 1.063702 0.000000 9 C 3.242973 1.374066 2.185253 0.000000 10 H 2.900540 2.179413 2.642209 1.064438 0.000000 11 H 2.443336 3.663842 4.443877 2.616274 2.644244 12 H 4.229101 2.668765 2.539724 3.712829 4.374659 13 C 3.461350 3.196663 4.056768 2.920824 3.620955 14 H 4.269904 3.367409 4.364350 2.978863 3.776452 15 H 3.773282 4.250030 5.055621 3.925525 4.506856 16 C 3.975935 2.889232 3.513630 3.303983 4.144380 17 H 4.904721 2.937369 3.602732 3.545524 4.528178 18 H 4.432593 3.914399 4.420978 4.338938 5.111235 19 C 4.360304 2.316117 3.307595 1.480813 2.210887 20 C 5.042034 1.481593 2.210405 2.306937 3.307971 21 O 5.227725 2.313201 3.279444 2.306766 3.281967 22 O 4.865939 3.480763 4.442104 2.436946 2.814811 23 O 6.014828 2.434942 2.812666 3.473782 4.447239 11 12 13 14 15 11 H 0.000000 12 H 4.846625 0.000000 13 C 2.212097 3.522882 0.000000 14 H 2.509457 4.179025 1.079000 0.000000 15 H 2.553911 4.193389 1.084905 1.732341 0.000000 16 C 3.533245 2.212658 1.558609 2.192639 2.165237 17 H 4.215805 2.490318 2.199085 2.346503 2.875817 18 H 4.179576 2.580302 2.168471 2.884468 2.257095 19 C 2.851243 4.584387 2.944728 2.458247 3.910130 20 C 4.349235 3.119230 3.348807 3.147695 4.399380 21 O 3.880290 4.215239 3.118241 2.511510 4.114055 22 O 2.933589 5.700890 3.494802 2.832263 4.267142 23 O 5.446790 3.225366 4.140385 3.942728 5.108254 16 17 18 19 20 16 C 0.000000 17 H 1.079353 0.000000 18 H 1.085326 1.731413 0.000000 19 C 3.604985 3.556884 4.644228 0.000000 20 C 2.905515 2.414344 3.920222 2.292307 0.000000 21 O 3.284250 2.827752 4.303501 1.399073 1.397155 22 O 4.482034 4.469351 5.444554 1.190062 3.418177 23 O 3.337789 2.569218 4.177953 3.421016 1.192255 21 22 23 21 O 0.000000 22 O 2.268869 0.000000 23 O 2.269160 4.482301 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 2.366270 0.416950 -0.727406 2 6 0 1.541291 1.278579 -0.046264 3 6 0 1.203422 -1.407366 0.265744 4 6 0 2.200454 -0.958411 -0.558013 5 1 0 2.970224 0.777594 -1.538693 6 1 0 2.683731 -1.637538 -1.234453 7 6 0 -0.347435 0.656485 -1.162547 8 1 0 -0.016471 1.249659 -1.981125 9 6 0 -0.422824 -0.714657 -1.114135 10 1 0 -0.131850 -1.388288 -1.885228 11 1 0 0.948818 -2.451344 0.281358 12 1 0 1.544663 2.324392 -0.290561 13 6 0 0.845079 -0.618370 1.515383 14 1 0 -0.157390 -0.835266 1.850425 15 1 0 1.511662 -0.979729 2.291338 16 6 0 1.062174 0.915737 1.346128 17 1 0 0.177158 1.474720 1.609353 18 1 0 1.839625 1.238223 2.031333 19 6 0 -1.512714 -1.089963 -0.184570 20 6 0 -1.363059 1.197021 -0.229035 21 8 0 -1.971763 0.101201 0.387975 22 8 0 -1.964330 -2.150657 0.110762 23 8 0 -1.664673 2.320898 0.030582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030165 0.8999508 0.6854044 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0645626803 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.013248 0.002946 -0.007785 Ang= -1.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603201999 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0020 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 0.003400448 -0.002801503 0.001116841 2 6 -0.003805717 0.001192435 -0.001390580 3 6 0.000080304 0.002400625 0.000179863 4 6 -0.001207504 -0.000775293 -0.000375600 5 1 0.000473292 0.000149866 0.000299822 6 1 0.000165621 -0.000278508 0.000080638 7 6 0.000086502 0.000338731 -0.000692459 8 1 -0.000205582 0.000699563 -0.000198566 9 6 -0.000285901 -0.000547339 0.000002243 10 1 0.000460774 0.000317172 0.000870156 11 1 0.000204435 -0.000348057 0.000170625 12 1 0.000292865 0.000232000 0.000007103 13 6 0.000105468 0.000723211 0.000030284 14 1 -0.000337668 -0.000048326 -0.000254091 15 1 0.000323405 -0.000168693 -0.000052282 16 6 0.000194117 -0.000048361 0.000292727 17 1 -0.000375383 -0.000378212 0.000377649 18 1 -0.000485093 0.000401068 -0.000189671 19 6 0.002921850 -0.002918528 0.001398103 20 6 0.000243564 -0.001025217 -0.000300665 21 8 -0.001302482 0.000114142 -0.000992241 22 8 -0.000468595 0.001257759 -0.000347527 23 8 -0.000478721 0.001511468 -0.000032374 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805717 RMS 0.001070564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003753391 RMS 0.000510785 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04207 -0.00298 0.00354 0.00861 0.01332 Eigenvalues --- 0.01666 0.01777 0.01824 0.02195 0.02390 Eigenvalues --- 0.02745 0.02979 0.03015 0.03356 0.03611 Eigenvalues --- 0.03723 0.04268 0.04647 0.04744 0.04913 Eigenvalues --- 0.05271 0.05480 0.05517 0.06008 0.06926 Eigenvalues --- 0.08033 0.08585 0.09266 0.09688 0.09792 Eigenvalues --- 0.10402 0.11042 0.11479 0.12812 0.13404 Eigenvalues --- 0.14254 0.16946 0.17354 0.20846 0.21153 Eigenvalues --- 0.24002 0.25613 0.27344 0.28110 0.29023 Eigenvalues --- 0.29412 0.29695 0.29956 0.30041 0.30065 Eigenvalues --- 0.30174 0.30313 0.30722 0.30834 0.31152 Eigenvalues --- 0.33247 0.35262 0.36563 0.38592 0.42003 Eigenvalues --- 0.71333 0.79063 0.98497 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D73 D58 1 0.57992 0.55405 0.14246 -0.13728 -0.13314 D60 D65 D3 D46 D34 1 0.13277 0.12998 -0.12736 -0.12727 0.12726 RFO step: Lambda0=4.656895803D-06 Lambda=-3.64710202D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10363624 RMS(Int)= 0.00363478 Iteration 2 RMS(Cart)= 0.00490137 RMS(Int)= 0.00131369 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00131368 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59585 -0.00375 0.00000 -0.03539 -0.03482 2.56102 R2 2.63738 0.00105 0.00000 0.01250 0.01344 2.65081 R3 2.02916 -0.00050 0.00000 -0.00386 -0.00386 2.02530 R4 4.30939 0.00069 0.00000 0.00499 0.00502 4.31442 R5 2.02951 -0.00010 0.00000 -0.00038 -0.00038 2.02913 R6 2.86589 0.00030 0.00000 0.00488 0.00486 2.87075 R7 2.58707 0.00174 0.00000 0.00865 0.00899 2.59606 R8 4.23762 0.00012 0.00000 0.00883 0.00842 4.24604 R9 2.03087 -0.00041 0.00000 -0.00451 -0.00451 2.02636 R10 2.87370 -0.00048 0.00000 -0.00239 -0.00260 2.87111 R11 2.02857 -0.00024 0.00000 -0.00269 -0.00269 2.02587 R12 2.01011 -0.00040 0.00000 -0.00340 -0.00340 2.00670 R13 2.59661 -0.00072 0.00000 -0.00723 -0.00782 2.58879 R14 2.79980 -0.00018 0.00000 -0.00357 -0.00350 2.79630 R15 2.01150 -0.00078 0.00000 -0.00856 -0.00856 2.00294 R16 2.79833 0.00023 0.00000 0.01223 0.01220 2.81053 R17 2.03901 -0.00026 0.00000 0.00051 0.00051 2.03953 R18 2.05017 -0.00022 0.00000 -0.00217 -0.00217 2.04800 R19 2.94534 0.00003 0.00000 0.00738 0.00708 2.95243 R20 2.03968 -0.00038 0.00000 -0.00221 -0.00221 2.03747 R21 2.05097 -0.00021 0.00000 -0.00277 -0.00277 2.04820 R22 2.64387 -0.00201 0.00000 -0.04146 -0.04154 2.60232 R23 2.24889 0.00126 0.00000 0.00881 0.00881 2.25770 R24 2.64024 -0.00085 0.00000 -0.00538 -0.00540 2.63484 R25 2.25303 -0.00137 0.00000 -0.01085 -0.01085 2.24218 A1 2.07899 0.00044 0.00000 -0.00307 -0.00375 2.07523 A2 2.09643 -0.00051 0.00000 -0.01008 -0.00973 2.08670 A3 2.08232 0.00007 0.00000 0.01185 0.01194 2.09426 A4 1.65447 0.00039 0.00000 -0.00470 -0.00618 1.64828 A5 2.08993 -0.00037 0.00000 0.00954 0.00955 2.09947 A6 2.08854 0.00025 0.00000 0.00149 0.00196 2.09051 A7 1.72834 -0.00008 0.00000 -0.02937 -0.02718 1.70116 A8 1.69361 -0.00005 0.00000 0.02755 0.02633 1.71994 A9 2.02954 0.00002 0.00000 -0.00822 -0.00847 2.02106 A10 1.62742 -0.00030 0.00000 0.03539 0.03327 1.66069 A11 2.09422 0.00059 0.00000 0.00619 0.00624 2.10046 A12 2.08970 -0.00037 0.00000 -0.01044 -0.00972 2.07998 A13 1.70844 0.00018 0.00000 0.00145 0.00351 1.71195 A14 1.74619 0.00007 0.00000 -0.03042 -0.03119 1.71500 A15 2.02222 -0.00018 0.00000 0.00125 0.00073 2.02294 A16 2.07457 -0.00046 0.00000 0.00391 0.00300 2.07757 A17 2.08689 -0.00002 0.00000 -0.01408 -0.01392 2.07297 A18 2.09390 0.00046 0.00000 0.01098 0.01147 2.10537 A19 1.53767 0.00010 0.00000 0.05918 0.06186 1.59953 A20 1.87592 -0.00039 0.00000 -0.01387 -0.01967 1.85625 A21 1.73128 0.00050 0.00000 -0.07131 -0.06907 1.66222 A22 2.21511 0.00008 0.00000 -0.01010 -0.01046 2.20464 A23 2.08830 0.00000 0.00000 0.00897 0.00959 2.09790 A24 1.87995 -0.00016 0.00000 0.00859 0.00854 1.88849 A25 1.86517 0.00051 0.00000 0.03279 0.02715 1.89232 A26 1.62285 -0.00055 0.00000 -0.06221 -0.05966 1.56319 A27 1.64004 0.00029 0.00000 0.04472 0.04736 1.68741 A28 2.20307 0.00015 0.00000 0.01977 0.02001 2.22308 A29 1.89168 -0.00040 0.00000 -0.01744 -0.01735 1.87432 A30 2.08926 0.00016 0.00000 -0.00577 -0.00567 2.08359 A31 1.94959 -0.00012 0.00000 0.00096 0.00123 1.95082 A32 1.84434 0.00027 0.00000 0.00496 0.00494 1.84928 A33 1.96993 -0.00028 0.00000 -0.00935 -0.00992 1.96001 A34 1.85646 -0.00002 0.00000 -0.00794 -0.00797 1.84849 A35 1.94012 0.00028 0.00000 0.02229 0.02166 1.96178 A36 1.89645 -0.00012 0.00000 -0.01255 -0.01150 1.88496 A37 1.95973 0.00030 0.00000 0.00726 0.00683 1.96656 A38 1.93804 -0.00017 0.00000 0.00567 0.00556 1.94360 A39 1.85693 -0.00003 0.00000 -0.01163 -0.01152 1.84542 A40 1.94879 0.00000 0.00000 0.01470 0.01385 1.96264 A41 1.90041 -0.00020 0.00000 -0.01488 -0.01391 1.88650 A42 1.85408 0.00008 0.00000 -0.00375 -0.00373 1.85035 A43 1.85730 0.00037 0.00000 0.01252 0.01222 1.86952 A44 2.29293 -0.00079 0.00000 -0.02595 -0.02580 2.26712 A45 2.13267 0.00043 0.00000 0.01364 0.01375 2.14642 A46 1.86581 0.00010 0.00000 -0.00685 -0.00703 1.85878 A47 2.28435 0.00084 0.00000 0.01454 0.01461 2.29896 A48 2.13289 -0.00094 0.00000 -0.00792 -0.00793 2.12496 A49 1.92207 0.00010 0.00000 0.00597 0.00602 1.92809 D1 -1.15895 -0.00003 0.00000 -0.01508 -0.01260 -1.17155 D2 -2.96106 -0.00009 0.00000 0.02011 0.02108 -2.93999 D3 0.60223 0.00020 0.00000 0.01456 0.01487 0.61710 D4 1.74063 -0.00002 0.00000 -0.01953 -0.01801 1.72262 D5 -0.06148 -0.00008 0.00000 0.01566 0.01566 -0.04582 D6 -2.78137 0.00021 0.00000 0.01011 0.00945 -2.77192 D7 0.01954 -0.00008 0.00000 -0.02099 -0.02103 -0.00149 D8 2.90989 -0.00007 0.00000 -0.01580 -0.01689 2.89300 D9 -2.88202 -0.00001 0.00000 -0.01352 -0.01254 -2.89456 D10 0.00833 0.00000 0.00000 -0.00833 -0.00840 -0.00007 D11 -1.35228 0.00058 0.00000 0.14916 0.14831 -1.20397 D12 0.88680 0.00062 0.00000 0.15771 0.15633 1.04313 D13 2.84104 0.00053 0.00000 0.13403 0.13453 2.97558 D14 0.76236 0.00027 0.00000 0.15219 0.15180 0.91416 D15 3.00144 0.00031 0.00000 0.16073 0.15982 -3.12192 D16 -1.32750 0.00023 0.00000 0.13705 0.13802 -1.18947 D17 2.82401 0.00026 0.00000 0.14384 0.14295 2.96696 D18 -1.22009 0.00030 0.00000 0.15239 0.15097 -1.06912 D19 0.73416 0.00021 0.00000 0.12870 0.12917 0.86333 D20 -0.59122 -0.00050 0.00000 0.01588 0.01543 -0.57579 D21 -2.78688 -0.00059 0.00000 -0.01365 -0.01301 -2.79989 D22 1.48616 -0.00058 0.00000 -0.00552 -0.00491 1.48125 D23 1.14757 -0.00001 0.00000 0.02720 0.02452 1.17209 D24 -1.04808 -0.00010 0.00000 -0.00234 -0.00393 -1.05201 D25 -3.05823 -0.00009 0.00000 0.00579 0.00418 -3.05405 D26 2.95793 -0.00012 0.00000 0.00644 0.00538 2.96331 D27 0.76227 -0.00022 0.00000 -0.02309 -0.02307 0.73921 D28 -1.24787 -0.00021 0.00000 -0.01496 -0.01496 -1.26283 D29 1.19579 -0.00017 0.00000 -0.02363 -0.02635 1.16944 D30 -1.69354 -0.00011 0.00000 -0.02515 -0.02681 -1.72035 D31 2.95916 -0.00004 0.00000 0.00031 -0.00074 2.95842 D32 0.06984 0.00002 0.00000 -0.00121 -0.00120 0.06864 D33 -0.61083 0.00000 0.00000 -0.00733 -0.00780 -0.61864 D34 2.78303 0.00006 0.00000 -0.00885 -0.00826 2.77476 D35 -1.13328 0.00062 0.00000 0.16457 0.16616 -0.96711 D36 1.12447 0.00071 0.00000 0.16947 0.17017 1.29464 D37 -3.06314 0.00084 0.00000 0.16128 0.16103 -2.90211 D38 3.04011 0.00005 0.00000 0.15113 0.15222 -3.09085 D39 -0.98533 0.00014 0.00000 0.15602 0.15623 -0.82910 D40 1.11024 0.00027 0.00000 0.14784 0.14709 1.25733 D41 0.97796 0.00017 0.00000 0.15709 0.15819 1.13615 D42 -3.04748 0.00026 0.00000 0.16198 0.16220 -2.88528 D43 -0.95191 0.00040 0.00000 0.15380 0.15306 -0.79885 D44 2.75085 -0.00022 0.00000 0.05887 0.05806 2.80891 D45 -1.52072 -0.00015 0.00000 0.05277 0.05205 -1.46867 D46 0.54956 -0.00027 0.00000 0.03551 0.03581 0.58536 D47 1.01186 0.00020 0.00000 0.03839 0.04021 1.05208 D48 3.02348 0.00026 0.00000 0.03228 0.03420 3.05768 D49 -1.18943 0.00014 0.00000 0.01502 0.01796 -1.17147 D50 -0.80210 0.00000 0.00000 0.05287 0.05277 -0.74933 D51 1.20951 0.00007 0.00000 0.04676 0.04676 1.25627 D52 -3.00339 -0.00005 0.00000 0.02950 0.03051 -2.97288 D53 0.13277 0.00003 0.00000 -0.16804 -0.16802 -0.03525 D54 -1.73174 0.00024 0.00000 -0.12270 -0.12112 -1.85286 D55 1.88146 0.00040 0.00000 -0.11167 -0.11094 1.77053 D56 1.89797 -0.00013 0.00000 -0.10520 -0.10679 1.79118 D57 0.03346 0.00009 0.00000 -0.05987 -0.05989 -0.02643 D58 -2.63652 0.00025 0.00000 -0.04883 -0.04970 -2.68622 D59 -1.71815 -0.00031 0.00000 -0.08516 -0.08585 -1.80400 D60 2.70053 -0.00009 0.00000 -0.03983 -0.03895 2.66158 D61 0.03055 0.00007 0.00000 -0.02879 -0.02876 0.00178 D62 -1.90763 0.00014 0.00000 0.05572 0.05983 -1.84780 D63 1.21666 0.00025 0.00000 0.04003 0.04334 1.26000 D64 2.75119 -0.00027 0.00000 0.02621 0.02655 2.77774 D65 -0.40770 -0.00015 0.00000 0.01052 0.01006 -0.39765 D66 0.04343 -0.00013 0.00000 0.01402 0.01356 0.05699 D67 -3.11546 -0.00002 0.00000 -0.00167 -0.00294 -3.11840 D68 1.81307 0.00054 0.00000 0.08039 0.07597 1.88904 D69 -1.30234 0.00028 0.00000 0.07038 0.06661 -1.23573 D70 -0.09354 -0.00004 0.00000 0.03175 0.03266 -0.06087 D71 3.07424 -0.00030 0.00000 0.02174 0.02330 3.09754 D72 -2.79954 0.00010 0.00000 0.03355 0.03339 -2.76616 D73 0.36823 -0.00016 0.00000 0.02354 0.02402 0.39226 D74 0.03195 0.00001 0.00000 -0.04322 -0.04318 -0.01123 D75 2.22174 0.00001 0.00000 -0.01845 -0.01898 2.20276 D76 -2.01975 -0.00002 0.00000 -0.02366 -0.02418 -2.04393 D77 -2.17441 0.00016 0.00000 -0.05516 -0.05452 -2.22893 D78 0.01538 0.00017 0.00000 -0.03038 -0.03032 -0.01494 D79 2.05708 0.00014 0.00000 -0.03559 -0.03552 2.02156 D80 2.07161 0.00010 0.00000 -0.05070 -0.05012 2.02149 D81 -2.02178 0.00010 0.00000 -0.02593 -0.02592 -2.04770 D82 0.01992 0.00008 0.00000 -0.03113 -0.03112 -0.01120 D83 0.12256 -0.00003 0.00000 -0.02176 -0.02332 0.09924 D84 -3.04224 0.00018 0.00000 -0.01362 -0.01549 -3.05773 D85 -0.10492 0.00009 0.00000 0.00580 0.00714 -0.09778 D86 3.05212 -0.00003 0.00000 0.01955 0.02135 3.07347 Item Value Threshold Converged? Maximum Force 0.003753 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.393894 0.001800 NO RMS Displacement 0.103607 0.001200 NO Predicted change in Energy=-2.166211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065535 0.023365 -0.136718 2 6 0 0.239164 -0.155554 0.183298 3 6 0 -0.757022 2.380006 0.140188 4 6 0 -1.584965 1.326159 -0.161768 5 1 0 -1.616035 -0.781522 -0.581394 6 1 0 -2.534141 1.494299 -0.630891 7 6 0 1.025049 0.863606 -1.702490 8 1 0 0.674506 0.069778 -2.314528 9 6 0 0.540559 2.144786 -1.679027 10 1 0 -0.236285 2.549878 -2.275537 11 1 0 -1.078299 3.388282 -0.033010 12 1 0 0.708000 -1.109647 0.032043 13 6 0 0.316945 2.198215 1.199381 14 1 0 1.090311 2.946614 1.117944 15 1 0 -0.169977 2.376484 2.151040 16 6 0 0.893080 0.746065 1.216374 17 1 0 1.967582 0.728351 1.129166 18 1 0 0.663851 0.304321 2.179218 19 6 0 1.644549 3.029178 -1.219658 20 6 0 2.436914 0.895169 -1.260602 21 8 0 2.714268 2.217199 -0.915085 22 8 0 1.672900 4.216871 -1.093382 23 8 0 3.248181 0.036806 -1.147158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355234 0.000000 3 C 2.392826 2.724575 0.000000 4 C 1.402750 2.375287 1.373776 0.000000 5 H 1.071741 2.101988 3.354674 2.149272 0.000000 6 H 2.136506 3.328083 2.130068 1.072046 2.454532 7 C 2.743755 2.283090 2.978373 3.065935 3.307359 8 H 2.787966 2.545473 3.662247 3.364236 2.995838 9 C 3.075497 2.975006 2.246906 2.736801 3.797232 10 H 3.412546 3.686636 2.477044 2.790062 3.983975 11 H 3.366539 3.786987 1.072304 2.127355 4.239947 12 H 2.111308 1.073769 3.786247 3.350881 2.425925 13 C 2.902824 2.564898 1.519324 2.496091 3.973211 14 H 3.842816 3.349845 2.165570 3.379444 4.910301 15 H 3.401916 3.232742 2.094794 2.907655 4.419308 16 C 2.487835 1.519134 2.559449 2.894217 3.444002 17 H 3.361438 2.159487 3.336092 3.826810 4.248299 18 H 2.904010 2.091779 3.238054 3.403166 3.741379 19 C 4.189538 3.753121 2.835163 3.801206 5.055712 20 C 3.780252 2.831779 3.790539 4.191504 4.438357 21 O 4.439108 3.600354 3.631799 4.454756 5.277803 22 O 5.098993 4.775313 3.286380 4.453966 6.005261 23 O 4.430498 3.295649 4.815547 5.098306 4.964912 6 7 8 9 10 6 H 0.000000 7 C 3.770137 0.000000 8 H 3.893496 1.061901 0.000000 9 C 3.312929 1.369929 2.174273 0.000000 10 H 3.016496 2.182398 2.642340 1.059910 0.000000 11 H 2.462541 3.685814 4.392052 2.622280 2.537880 12 H 4.210878 2.646291 2.626512 3.680643 4.428174 13 C 3.460359 3.271613 4.123791 2.887575 3.536210 14 H 4.278352 3.506855 4.497882 2.961115 3.665101 15 H 3.755883 4.308896 5.096602 3.902302 4.430468 16 C 3.964604 2.924210 3.601723 3.234817 4.089334 17 H 4.893872 2.987464 3.736950 3.453785 4.446009 18 H 4.420397 3.938391 4.499876 4.276513 5.069281 19 C 4.490428 2.303608 3.301178 1.487267 2.209557 20 C 5.046472 1.479738 2.213169 2.309283 3.303657 21 O 5.305577 2.303407 3.275743 2.305182 3.266078 22 O 5.032444 3.469165 4.436932 2.432840 2.796666 23 O 5.985488 2.436044 2.826242 3.472418 4.441878 11 12 13 14 15 11 H 0.000000 12 H 4.840089 0.000000 13 C 2.209468 3.529526 0.000000 14 H 2.494520 4.216468 1.079272 0.000000 15 H 2.572714 4.173021 1.083757 1.726460 0.000000 16 C 3.525422 2.209199 1.562358 2.211562 2.159157 17 H 4.207526 2.483639 2.211342 2.385461 2.886127 18 H 4.176105 2.571306 2.160384 2.879216 2.233814 19 C 2.991820 4.424224 2.881802 2.403826 3.883314 20 C 4.480995 2.946076 3.499102 3.417491 4.541969 21 O 4.066086 3.998759 3.196636 2.702312 4.212525 22 O 3.062686 5.528961 3.342207 2.615898 4.160469 23 O 5.584993 3.026118 4.332445 4.272478 5.294904 16 17 18 19 20 16 C 0.000000 17 H 1.078181 0.000000 18 H 1.083860 1.726883 0.000000 19 C 3.422217 3.303806 4.465308 0.000000 20 C 2.922510 2.441125 3.914743 2.276734 0.000000 21 O 3.166083 2.636887 4.175886 1.377089 1.394300 22 O 4.241414 4.146845 5.199629 1.194723 3.412533 23 O 3.411133 2.701817 4.220794 3.395760 1.186512 21 22 23 21 O 0.000000 22 O 2.261619 0.000000 23 O 2.256776 4.467364 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 2.285364 0.770664 -0.611265 2 6 0 1.342791 1.372960 0.153887 3 6 0 1.396336 -1.349222 0.053057 4 6 0 2.318261 -0.630527 -0.668601 5 1 0 2.833588 1.349195 -1.327772 6 1 0 2.898024 -1.102047 -1.437253 7 6 0 -0.403691 0.695387 -1.151179 8 1 0 -0.098116 1.332199 -1.944102 9 6 0 -0.374888 -0.674237 -1.153486 10 1 0 -0.068288 -1.309972 -1.944212 11 1 0 1.290861 -2.405027 -0.101822 12 1 0 1.174823 2.430482 0.073809 13 6 0 0.948240 -0.829118 1.408434 14 1 0 0.015680 -1.274360 1.719754 15 1 0 1.692070 -1.169976 2.119110 16 6 0 0.909671 0.731870 1.461243 17 1 0 -0.046678 1.109370 1.785843 18 1 0 1.628499 1.061375 2.202503 19 6 0 -1.419562 -1.142433 -0.204059 20 6 0 -1.455656 1.134012 -0.207461 21 8 0 -1.968593 -0.022231 0.379112 22 8 0 -1.763208 -2.253253 0.070436 23 8 0 -1.843405 2.213313 0.096792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2066865 0.9043423 0.6890439 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4931997552 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997967 -0.046679 0.001079 -0.043390 Ang= -7.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602766535 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0018 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 -0.009679654 0.004320167 -0.003405830 2 6 0.012555708 -0.002989547 0.005012648 3 6 -0.002455746 -0.004989032 0.001278062 4 6 0.002628412 0.000534929 0.000586735 5 1 -0.002136914 0.000629986 -0.001214083 6 1 -0.000496076 0.001553781 -0.000374600 7 6 -0.001080486 0.000534426 -0.001001313 8 1 -0.000362058 -0.002041351 0.000783878 9 6 0.005385083 0.000967174 0.000855829 10 1 -0.002021464 -0.000051750 -0.002031362 11 1 -0.000854833 0.000880619 -0.000458493 12 1 -0.000032429 -0.000391900 0.000420335 13 6 0.000114161 -0.001899241 0.001031028 14 1 0.000039944 -0.000857672 -0.000914902 15 1 -0.000631279 0.000309794 0.000534285 16 6 -0.000102437 0.000714348 -0.000466431 17 1 0.000643150 0.001570556 -0.000538197 18 1 -0.000055138 -0.000560026 0.000464245 19 6 -0.009851200 0.010961830 -0.003298587 20 6 -0.005122961 0.002597193 0.000564444 21 8 0.006624061 -0.000581208 0.002839506 22 8 0.001723083 -0.004233829 0.000040589 23 8 0.005169074 -0.006979247 -0.000707784 ------------------------------------------------------------------- Cartesian Forces: Max 0.012555708 RMS 0.003479295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011811022 RMS 0.001657850 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04324 -0.00036 0.00245 0.00497 0.01366 Eigenvalues --- 0.01547 0.01722 0.01830 0.02171 0.02394 Eigenvalues --- 0.02747 0.02929 0.03015 0.03360 0.03614 Eigenvalues --- 0.03741 0.04286 0.04692 0.04749 0.04915 Eigenvalues --- 0.05272 0.05478 0.05530 0.05997 0.06910 Eigenvalues --- 0.08012 0.08740 0.09269 0.09778 0.09850 Eigenvalues --- 0.10439 0.11198 0.11771 0.12803 0.13413 Eigenvalues --- 0.14539 0.16980 0.17359 0.20935 0.21236 Eigenvalues --- 0.23994 0.25566 0.27379 0.28063 0.29023 Eigenvalues --- 0.29443 0.29696 0.29971 0.30045 0.30067 Eigenvalues --- 0.30175 0.30314 0.30717 0.30860 0.31282 Eigenvalues --- 0.33220 0.35286 0.36630 0.39664 0.42191 Eigenvalues --- 0.71339 0.79204 0.98511 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D33 1 -0.59011 -0.55650 0.13667 -0.13504 -0.13491 D46 D3 D73 R2 D34 1 0.13232 0.12660 0.12479 -0.12456 -0.12184 RFO step: Lambda0=2.916979860D-06 Lambda=-1.69924508D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05859843 RMS(Int)= 0.00232126 Iteration 2 RMS(Cart)= 0.00266546 RMS(Int)= 0.00067509 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00067508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56102 0.01181 0.00000 0.04695 0.04754 2.60856 R2 2.65081 -0.00250 0.00000 -0.00898 -0.00832 2.64249 R3 2.02530 0.00113 0.00000 0.00256 0.00256 2.02786 R4 4.31442 -0.00008 0.00000 0.13167 0.13163 4.44605 R5 2.02913 0.00027 0.00000 -0.00133 -0.00133 2.02780 R6 2.87075 -0.00017 0.00000 -0.00737 -0.00755 2.86319 R7 2.59606 -0.00405 0.00000 -0.00507 -0.00502 2.59104 R8 4.24604 0.00211 0.00000 -0.11657 -0.11671 4.12932 R9 2.02636 0.00116 0.00000 0.00575 0.00575 2.03211 R10 2.87111 0.00100 0.00000 0.00236 0.00226 2.87337 R11 2.02587 0.00085 0.00000 0.00444 0.00444 2.03032 R12 2.00670 0.00119 0.00000 0.00140 0.00140 2.00810 R13 2.58879 0.00237 0.00000 -0.00142 -0.00124 2.58755 R14 2.79630 0.00065 0.00000 -0.01579 -0.01560 2.78070 R15 2.00294 0.00261 0.00000 0.01173 0.01173 2.01467 R16 2.81053 -0.00022 0.00000 0.00673 0.00681 2.81734 R17 2.03953 -0.00050 0.00000 -0.00121 -0.00121 2.03832 R18 2.04800 0.00080 0.00000 0.00215 0.00215 2.05016 R19 2.95243 -0.00058 0.00000 -0.00212 -0.00252 2.94991 R20 2.03747 0.00066 0.00000 0.00227 0.00227 2.03974 R21 2.04820 0.00065 0.00000 0.00365 0.00365 2.05185 R22 2.60232 0.00764 0.00000 0.03393 0.03354 2.63587 R23 2.25770 -0.00416 0.00000 -0.01385 -0.01385 2.24384 R24 2.63484 0.00355 0.00000 0.01795 0.01761 2.65246 R25 2.24218 0.00852 0.00000 0.01759 0.01759 2.25978 A1 2.07523 -0.00132 0.00000 0.00087 0.00081 2.07604 A2 2.08670 0.00278 0.00000 0.03042 0.03044 2.11714 A3 2.09426 -0.00146 0.00000 -0.03142 -0.03128 2.06298 A4 1.64828 -0.00149 0.00000 -0.04520 -0.04462 1.60366 A5 2.09947 0.00082 0.00000 0.00595 0.00445 2.10392 A6 2.09051 -0.00101 0.00000 0.01503 0.01257 2.10308 A7 1.70116 -0.00001 0.00000 -0.01851 -0.01802 1.68314 A8 1.71994 0.00090 0.00000 -0.02580 -0.02614 1.69380 A9 2.02106 0.00045 0.00000 0.01512 0.01444 2.03550 A10 1.66069 0.00070 0.00000 0.02730 0.02774 1.68844 A11 2.10046 -0.00151 0.00000 -0.00623 -0.00619 2.09427 A12 2.07998 0.00081 0.00000 -0.02314 -0.02534 2.05463 A13 1.71195 -0.00037 0.00000 -0.01774 -0.01759 1.69437 A14 1.71500 -0.00019 0.00000 0.05108 0.05116 1.76616 A15 2.02294 0.00062 0.00000 0.00377 0.00378 2.02672 A16 2.07757 0.00130 0.00000 -0.00247 -0.00313 2.07444 A17 2.07297 0.00081 0.00000 0.01952 0.01982 2.09279 A18 2.10537 -0.00206 0.00000 -0.02107 -0.02080 2.08457 A19 1.59953 -0.00044 0.00000 -0.02626 -0.02553 1.57400 A20 1.85625 0.00078 0.00000 -0.02073 -0.02167 1.83458 A21 1.66222 -0.00080 0.00000 -0.03883 -0.03818 1.62404 A22 2.20464 0.00018 0.00000 0.02472 0.02362 2.22826 A23 2.09790 -0.00080 0.00000 -0.00203 -0.00415 2.09375 A24 1.88849 0.00077 0.00000 0.01510 0.01435 1.90284 A25 1.89232 -0.00127 0.00000 0.02019 0.01891 1.91123 A26 1.56319 0.00037 0.00000 0.02071 0.02174 1.58493 A27 1.68741 0.00068 0.00000 0.01784 0.01790 1.70530 A28 2.22308 -0.00037 0.00000 -0.01856 -0.01938 2.20370 A29 1.87432 0.00121 0.00000 -0.00015 -0.00008 1.87425 A30 2.08359 -0.00076 0.00000 -0.00974 -0.01080 2.07279 A31 1.95082 -0.00038 0.00000 0.00285 0.00389 1.95471 A32 1.84928 -0.00073 0.00000 -0.02008 -0.01922 1.83006 A33 1.96001 0.00142 0.00000 0.00745 0.00439 1.96440 A34 1.84849 0.00052 0.00000 0.01519 0.01475 1.86324 A35 1.96178 -0.00095 0.00000 -0.00205 -0.00131 1.96047 A36 1.88496 0.00009 0.00000 -0.00440 -0.00339 1.88156 A37 1.96656 -0.00089 0.00000 -0.00403 -0.00683 1.95973 A38 1.94360 0.00075 0.00000 -0.00096 0.00005 1.94365 A39 1.84542 0.00028 0.00000 0.01162 0.01235 1.85776 A40 1.96264 -0.00026 0.00000 -0.00137 -0.00090 1.96174 A41 1.88650 0.00007 0.00000 -0.00295 -0.00175 1.88475 A42 1.85035 0.00013 0.00000 -0.00136 -0.00181 1.84854 A43 1.86952 -0.00100 0.00000 -0.00549 -0.00554 1.86399 A44 2.26712 0.00263 0.00000 0.01416 0.01416 2.28128 A45 2.14642 -0.00163 0.00000 -0.00881 -0.00881 2.13760 A46 1.85878 -0.00003 0.00000 0.00000 0.00014 1.85892 A47 2.29896 -0.00163 0.00000 -0.00726 -0.00734 2.29162 A48 2.12496 0.00168 0.00000 0.00704 0.00695 2.13192 A49 1.92809 -0.00094 0.00000 -0.00468 -0.00524 1.92286 D1 -1.17155 -0.00050 0.00000 0.01481 0.01481 -1.15674 D2 -2.93999 0.00026 0.00000 0.06300 0.06225 -2.87774 D3 0.61710 -0.00055 0.00000 -0.03955 -0.04050 0.57660 D4 1.72262 -0.00074 0.00000 0.00967 0.01010 1.73272 D5 -0.04582 0.00002 0.00000 0.05787 0.05754 0.01172 D6 -2.77192 -0.00080 0.00000 -0.04469 -0.04521 -2.81713 D7 -0.00149 0.00012 0.00000 0.00620 0.00638 0.00489 D8 2.89300 0.00005 0.00000 -0.01468 -0.01446 2.87854 D9 -2.89456 -0.00025 0.00000 0.00238 0.00215 -2.89241 D10 -0.00007 -0.00032 0.00000 -0.01850 -0.01869 -0.01876 D11 -1.20397 -0.00086 0.00000 0.03638 0.03616 -1.16781 D12 1.04313 -0.00064 0.00000 0.04688 0.04642 1.08955 D13 2.97558 0.00006 0.00000 0.04506 0.04504 3.02061 D14 0.91416 -0.00032 0.00000 0.03022 0.03034 0.94450 D15 -3.12192 -0.00010 0.00000 0.04072 0.04059 -3.08133 D16 -1.18947 0.00060 0.00000 0.03891 0.03921 -1.15026 D17 2.96696 0.00034 0.00000 0.03564 0.03579 3.00275 D18 -1.06912 0.00057 0.00000 0.04614 0.04604 -1.02308 D19 0.86333 0.00127 0.00000 0.04432 0.04466 0.90799 D20 -0.57579 0.00130 0.00000 0.12226 0.12186 -0.45393 D21 -2.79989 0.00176 0.00000 0.12818 0.12854 -2.67135 D22 1.48125 0.00108 0.00000 0.12374 0.12369 1.60494 D23 1.17209 -0.00017 0.00000 0.05707 0.05625 1.22834 D24 -1.05201 0.00029 0.00000 0.06299 0.06292 -0.98909 D25 -3.05405 -0.00039 0.00000 0.05855 0.05807 -2.99598 D26 2.96331 0.00041 0.00000 0.02627 0.02529 2.98860 D27 0.73921 0.00087 0.00000 0.03219 0.03197 0.77118 D28 -1.26283 0.00019 0.00000 0.02775 0.02711 -1.23572 D29 1.16944 0.00056 0.00000 0.02425 0.02427 1.19372 D30 -1.72035 0.00020 0.00000 0.03958 0.03913 -1.68122 D31 2.95842 0.00023 0.00000 0.01885 0.01922 2.97764 D32 0.06864 -0.00013 0.00000 0.03418 0.03407 0.10271 D33 -0.61864 0.00019 0.00000 -0.04644 -0.04529 -0.66393 D34 2.77476 -0.00016 0.00000 -0.03111 -0.03044 2.74432 D35 -0.96711 -0.00114 0.00000 0.04025 0.04040 -0.92671 D36 1.29464 -0.00172 0.00000 0.03426 0.03431 1.32895 D37 -2.90211 -0.00240 0.00000 0.02816 0.02792 -2.87419 D38 -3.09085 0.00033 0.00000 0.04401 0.04425 -3.04660 D39 -0.82910 -0.00026 0.00000 0.03802 0.03816 -0.79094 D40 1.25733 -0.00093 0.00000 0.03193 0.03177 1.28911 D41 1.13615 -0.00018 0.00000 0.03222 0.03256 1.16871 D42 -2.88528 -0.00077 0.00000 0.02623 0.02647 -2.85881 D43 -0.79885 -0.00144 0.00000 0.02013 0.02008 -0.77877 D44 2.80891 0.00034 0.00000 0.13544 0.13480 2.94371 D45 -1.46867 0.00035 0.00000 0.14340 0.14318 -1.32549 D46 0.58536 0.00078 0.00000 0.12979 0.12974 0.71510 D47 1.05208 -0.00057 0.00000 0.07886 0.07934 1.13142 D48 3.05768 -0.00056 0.00000 0.08682 0.08772 -3.13778 D49 -1.17147 -0.00013 0.00000 0.07320 0.07428 -1.09719 D50 -0.74933 -0.00022 0.00000 0.07091 0.07070 -0.67863 D51 1.25627 -0.00021 0.00000 0.07886 0.07908 1.33535 D52 -2.97288 0.00023 0.00000 0.06525 0.06564 -2.90724 D53 -0.03525 -0.00107 0.00000 -0.05943 -0.05923 -0.09448 D54 -1.85286 -0.00026 0.00000 -0.09541 -0.09458 -1.94745 D55 1.77053 -0.00031 0.00000 -0.03126 -0.03120 1.73933 D56 1.79118 -0.00091 0.00000 -0.09962 -0.10052 1.69066 D57 -0.02643 -0.00010 0.00000 -0.13560 -0.13588 -0.16231 D58 -2.68622 -0.00015 0.00000 -0.07144 -0.07249 -2.75871 D59 -1.80400 -0.00077 0.00000 -0.01351 -0.01330 -1.81730 D60 2.66158 0.00004 0.00000 -0.04949 -0.04866 2.61292 D61 0.00178 -0.00001 0.00000 0.01467 0.01473 0.01651 D62 -1.84780 -0.00065 0.00000 -0.00321 -0.00240 -1.85020 D63 1.26000 -0.00008 0.00000 -0.01104 -0.01013 1.24987 D64 2.77774 0.00046 0.00000 0.05069 0.05002 2.82776 D65 -0.39765 0.00102 0.00000 0.04286 0.04229 -0.35536 D66 0.05699 0.00006 0.00000 -0.03703 -0.03738 0.01961 D67 -3.11840 0.00062 0.00000 -0.04486 -0.04511 3.11967 D68 1.88904 -0.00074 0.00000 0.04213 0.04124 1.93028 D69 -1.23573 -0.00063 0.00000 0.05204 0.05136 -1.18437 D70 -0.06087 0.00007 0.00000 0.01356 0.01381 -0.04706 D71 3.09754 0.00018 0.00000 0.02347 0.02393 3.12147 D72 -2.76616 -0.00004 0.00000 0.07483 0.07472 -2.69144 D73 0.39226 0.00007 0.00000 0.08474 0.08484 0.47710 D74 -0.01123 0.00008 0.00000 -0.15125 -0.15126 -0.16249 D75 2.20276 0.00015 0.00000 -0.15704 -0.15755 2.04521 D76 -2.04393 0.00020 0.00000 -0.16133 -0.16137 -2.20530 D77 -2.22893 0.00020 0.00000 -0.15960 -0.15913 -2.38806 D78 -0.01494 0.00027 0.00000 -0.16539 -0.16542 -0.18036 D79 2.02156 0.00033 0.00000 -0.16969 -0.16924 1.85232 D80 2.02149 0.00005 0.00000 -0.17426 -0.17430 1.84720 D81 -2.04770 0.00012 0.00000 -0.18005 -0.18059 -2.22829 D82 -0.01120 0.00018 0.00000 -0.18434 -0.18440 -0.19561 D83 0.09924 -0.00013 0.00000 -0.03867 -0.03878 0.06046 D84 -3.05773 -0.00017 0.00000 -0.04747 -0.04760 -3.10533 D85 -0.09778 0.00010 0.00000 0.04708 0.04719 -0.05059 D86 3.07347 -0.00032 0.00000 0.05427 0.05437 3.12784 Item Value Threshold Converged? Maximum Force 0.011811 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.265893 0.001800 NO RMS Displacement 0.058633 0.001200 NO Predicted change in Energy=-1.046852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062898 0.018603 -0.114079 2 6 0 0.259322 -0.162573 0.238604 3 6 0 -0.740865 2.371790 0.097595 4 6 0 -1.573107 1.318749 -0.182493 5 1 0 -1.636739 -0.775058 -0.552647 6 1 0 -2.507488 1.502053 -0.680148 7 6 0 1.008760 0.877865 -1.734021 8 1 0 0.617698 0.075090 -2.310067 9 6 0 0.539019 2.161966 -1.661020 10 1 0 -0.214268 2.593989 -2.279508 11 1 0 -1.065214 3.379004 -0.093944 12 1 0 0.744667 -1.104569 0.069628 13 6 0 0.269190 2.195827 1.220451 14 1 0 0.998860 2.990054 1.235632 15 1 0 -0.310682 2.286357 2.132894 16 6 0 0.931375 0.782227 1.213970 17 1 0 1.996716 0.827836 1.046532 18 1 0 0.803426 0.347475 2.200663 19 6 0 1.663646 3.021840 -1.193553 20 6 0 2.415852 0.856672 -1.304016 21 8 0 2.744955 2.174741 -0.951122 22 8 0 1.716755 4.193120 -1.005992 23 8 0 3.194619 -0.044348 -1.195955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380390 0.000000 3 C 2.384534 2.728232 0.000000 4 C 1.398347 2.393624 1.371120 0.000000 5 H 1.073095 2.143890 3.335875 2.127227 0.000000 6 H 2.146602 3.357130 2.117141 1.074397 2.441248 7 C 2.766643 2.352747 2.940717 3.044282 3.335636 8 H 2.765856 2.584694 3.594073 3.297406 2.982242 9 C 3.090820 3.015009 2.185144 2.712587 3.819493 10 H 3.470140 3.763484 2.444851 2.805379 4.044249 11 H 3.360463 3.795755 1.075347 2.123781 4.218209 12 H 2.136013 1.073065 3.780562 3.362753 2.483324 13 C 2.880232 2.554637 1.520519 2.476202 3.950013 14 H 3.860322 3.388220 2.168875 3.379253 4.931571 15 H 3.279852 3.148095 2.082018 2.809093 4.282853 16 C 2.514749 1.515137 2.563082 2.917258 3.484435 17 H 3.370923 2.156896 3.283082 3.807248 4.281197 18 H 2.991547 2.099018 3.302360 3.502958 3.846454 19 C 4.197468 3.763467 2.805584 3.794644 5.071463 20 C 3.770944 2.840627 3.771599 4.169307 4.432900 21 O 4.455258 3.613427 3.645487 4.468688 5.297107 22 O 5.093974 4.758697 3.251929 4.445599 6.011177 23 O 4.393276 3.269236 4.795730 5.061259 4.928469 6 7 8 9 10 6 H 0.000000 7 C 3.723475 0.000000 8 H 3.802584 1.062642 0.000000 9 C 3.267843 1.369270 2.186894 0.000000 10 H 3.001523 2.176794 2.652914 1.066120 0.000000 11 H 2.438593 3.639632 4.319635 2.551563 2.473267 12 H 4.234755 2.693128 2.659072 3.702388 4.485234 13 C 3.435629 3.318568 4.133224 2.894275 3.555556 14 H 4.263665 3.644211 4.605896 3.047585 3.739620 15 H 3.654354 4.321783 5.048911 3.889890 4.424164 16 C 3.991443 2.950557 3.607946 3.212972 4.098703 17 H 4.870714 2.951277 3.706087 3.351958 4.366955 18 H 4.538092 3.975578 4.522763 4.274914 5.114144 19 C 4.468971 2.305994 3.320233 1.490870 2.211089 20 C 5.004499 1.471483 2.203717 2.313817 3.299603 21 O 5.302273 2.304168 3.283366 2.317385 3.270685 22 O 5.019188 3.467304 4.457209 2.437563 2.812101 23 O 5.930551 2.432688 2.809988 3.483722 4.444706 11 12 13 14 15 11 H 0.000000 12 H 4.837856 0.000000 13 C 2.215441 3.527475 0.000000 14 H 2.485852 4.264987 1.078631 0.000000 15 H 2.592683 4.107214 1.084896 1.736424 0.000000 16 C 3.527076 2.214582 1.561024 2.208964 2.156278 17 H 4.145427 2.501231 2.210428 2.388862 2.937950 18 H 4.236415 2.579379 2.159312 2.820054 2.237206 19 C 2.963678 4.412187 2.907614 2.518708 3.937532 20 C 4.465900 2.919970 3.574134 3.606799 4.614146 21 O 4.086856 3.974539 3.293263 2.914699 4.342871 22 O 3.038744 5.492488 3.322901 2.643410 4.195098 23 O 5.574939 2.954325 4.406306 4.465597 5.366615 16 17 18 19 20 16 C 0.000000 17 H 1.079383 0.000000 18 H 1.085792 1.728210 0.000000 19 C 3.368717 3.153185 4.406009 0.000000 20 C 2.923947 2.387799 3.891270 2.294770 0.000000 21 O 3.148934 2.522823 4.128219 1.394840 1.403620 22 O 4.144785 3.951755 5.089774 1.187391 3.421906 23 O 3.407819 2.687829 4.172331 3.427155 1.195822 21 22 23 21 O 0.000000 22 O 2.265846 0.000000 23 O 2.277388 4.491804 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 2.270889 0.833942 -0.577973 2 6 0 1.317549 1.398015 0.245703 3 6 0 1.397257 -1.315357 -0.027264 4 6 0 2.310851 -0.557270 -0.713282 5 1 0 2.821292 1.427928 -1.282083 6 1 0 2.868349 -1.001524 -1.517124 7 6 0 -0.429547 0.690269 -1.162193 8 1 0 -0.090681 1.352306 -1.921194 9 6 0 -0.363022 -0.677359 -1.153864 10 1 0 -0.083327 -1.300096 -1.972755 11 1 0 1.310749 -2.367686 -0.230959 12 1 0 1.099970 2.447273 0.189272 13 6 0 1.024225 -0.872736 1.378763 14 1 0 0.167518 -1.408015 1.756882 15 1 0 1.869735 -1.160733 1.994531 16 6 0 0.854851 0.674781 1.494095 17 1 0 -0.150827 0.959531 1.763530 18 1 0 1.489627 1.022173 2.303616 19 6 0 -1.399081 -1.167984 -0.200679 20 6 0 -1.471566 1.125569 -0.218809 21 8 0 -1.995471 -0.039745 0.362325 22 8 0 -1.707698 -2.272640 0.106546 23 8 0 -1.843937 2.217087 0.097290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1975568 0.9066941 0.6898973 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4027145224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.009409 -0.001466 -0.008040 Ang= -1.43 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601704211 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0020 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 0.007550628 0.000905711 0.003431808 2 6 -0.010745661 0.003035173 -0.009492091 3 6 -0.000532117 0.003277219 0.003925928 4 6 0.000134323 0.001071364 -0.002987516 5 1 0.002928190 -0.002107565 0.000364261 6 1 0.000213052 -0.002204432 0.000443874 7 6 -0.000075706 -0.005549088 0.004318395 8 1 -0.000589257 0.000754772 -0.000660054 9 6 0.000880127 0.003698828 -0.003916014 10 1 0.000114427 -0.001032316 0.001366813 11 1 0.000168173 -0.000899993 0.000827575 12 1 -0.000993426 -0.001135991 0.002064168 13 6 -0.001734990 -0.001696303 0.000962823 14 1 0.001077502 -0.000276720 -0.001579769 15 1 0.001402920 0.001065386 0.000604660 16 6 0.000162951 -0.000119066 0.001145712 17 1 -0.000942892 0.000885766 0.000268574 18 1 0.000009546 -0.000251453 -0.000630231 19 6 0.000678126 -0.008364414 -0.001043575 20 6 0.005021133 -0.002163312 0.001527264 21 8 -0.001743349 -0.002296232 0.000826598 22 8 0.000626280 0.006580420 0.000329864 23 8 -0.003609981 0.006822244 -0.002099066 ------------------------------------------------------------------- Cartesian Forces: Max 0.010745661 RMS 0.003113458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011027883 RMS 0.001476272 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04332 0.00105 0.00321 0.00926 0.01369 Eigenvalues --- 0.01553 0.01759 0.01831 0.02176 0.02387 Eigenvalues --- 0.02738 0.02921 0.03036 0.03360 0.03613 Eigenvalues --- 0.03780 0.04228 0.04667 0.04748 0.04910 Eigenvalues --- 0.05240 0.05468 0.05543 0.05979 0.06901 Eigenvalues --- 0.08050 0.08917 0.09268 0.09785 0.09942 Eigenvalues --- 0.10452 0.11181 0.11795 0.12799 0.13414 Eigenvalues --- 0.14729 0.16909 0.17342 0.20873 0.21219 Eigenvalues --- 0.23968 0.25538 0.27359 0.27963 0.29022 Eigenvalues --- 0.29453 0.29693 0.29969 0.30046 0.30067 Eigenvalues --- 0.30172 0.30311 0.30718 0.30859 0.31330 Eigenvalues --- 0.33205 0.35271 0.36553 0.40058 0.42340 Eigenvalues --- 0.71157 0.79722 0.98533 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D58 D60 1 -0.57516 -0.57254 -0.13803 0.13556 -0.13144 D73 D46 D3 R2 D34 1 0.12752 0.12737 0.12701 -0.12488 -0.12257 RFO step: Lambda0=1.512692756D-05 Lambda=-2.85368550D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02784837 RMS(Int)= 0.00066743 Iteration 2 RMS(Cart)= 0.00073198 RMS(Int)= 0.00028635 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00028635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60856 -0.01103 0.00000 -0.02061 -0.02035 2.58821 R2 2.64249 0.00103 0.00000 -0.00091 -0.00062 2.64187 R3 2.02786 -0.00016 0.00000 0.00007 0.00007 2.02793 R4 4.44605 -0.00199 0.00000 -0.14165 -0.14174 4.30431 R5 2.02780 0.00022 0.00000 0.00179 0.00179 2.02959 R6 2.86319 0.00085 0.00000 0.00703 0.00696 2.87015 R7 2.59104 0.00204 0.00000 -0.00078 -0.00075 2.59029 R8 4.12932 0.00125 0.00000 0.10642 0.10640 4.23573 R9 2.03211 -0.00104 0.00000 -0.00275 -0.00275 2.02936 R10 2.87337 -0.00070 0.00000 -0.00281 -0.00283 2.87054 R11 2.03032 -0.00077 0.00000 -0.00234 -0.00234 2.02798 R12 2.00810 0.00000 0.00000 0.00117 0.00117 2.00927 R13 2.58755 0.00127 0.00000 0.00668 0.00678 2.59432 R14 2.78070 0.00087 0.00000 0.01490 0.01504 2.79574 R15 2.01467 -0.00129 0.00000 -0.00412 -0.00412 2.01056 R16 2.81734 -0.00072 0.00000 -0.01338 -0.01335 2.80398 R17 2.03832 0.00050 0.00000 0.00139 0.00139 2.03970 R18 2.05016 -0.00015 0.00000 -0.00019 -0.00019 2.04997 R19 2.94991 -0.00121 0.00000 -0.00536 -0.00548 2.94443 R20 2.03974 -0.00093 0.00000 -0.00276 -0.00276 2.03698 R21 2.05185 -0.00047 0.00000 -0.00212 -0.00212 2.04973 R22 2.63587 -0.00138 0.00000 0.00480 0.00456 2.64042 R23 2.24384 0.00657 0.00000 0.00657 0.00657 2.25041 R24 2.65246 -0.00284 0.00000 -0.01271 -0.01289 2.63956 R25 2.25978 -0.00768 0.00000 -0.00700 -0.00700 2.25278 A1 2.07604 0.00189 0.00000 0.00291 0.00315 2.07919 A2 2.11714 -0.00456 0.00000 -0.02412 -0.02423 2.09291 A3 2.06298 0.00271 0.00000 0.02111 0.02101 2.08399 A4 1.60366 0.00081 0.00000 0.02365 0.02376 1.62742 A5 2.10392 -0.00036 0.00000 -0.00766 -0.00864 2.09528 A6 2.10308 0.00045 0.00000 -0.00439 -0.00527 2.09780 A7 1.68314 0.00013 0.00000 0.02632 0.02652 1.70965 A8 1.69380 0.00005 0.00000 0.01851 0.01855 1.71234 A9 2.03550 -0.00039 0.00000 -0.00875 -0.00961 2.02589 A10 1.68844 -0.00142 0.00000 -0.03079 -0.03060 1.65784 A11 2.09427 0.00090 0.00000 0.00225 0.00224 2.09651 A12 2.05463 -0.00042 0.00000 0.01998 0.01888 2.07351 A13 1.69437 0.00021 0.00000 0.01741 0.01737 1.71174 A14 1.76616 0.00050 0.00000 -0.03324 -0.03280 1.73336 A15 2.02672 -0.00011 0.00000 0.00034 0.00015 2.02687 A16 2.07444 -0.00119 0.00000 -0.00040 -0.00047 2.07397 A17 2.09279 -0.00139 0.00000 -0.01084 -0.01090 2.08189 A18 2.08457 0.00268 0.00000 0.01571 0.01568 2.10025 A19 1.57400 -0.00028 0.00000 0.01431 0.01465 1.58865 A20 1.83458 -0.00018 0.00000 0.02407 0.02392 1.85851 A21 1.62404 0.00181 0.00000 0.04126 0.04148 1.66552 A22 2.22826 -0.00016 0.00000 -0.01595 -0.01689 2.21138 A23 2.09375 0.00102 0.00000 -0.00063 -0.00208 2.09167 A24 1.90284 -0.00123 0.00000 -0.01127 -0.01232 1.89052 A25 1.91123 -0.00041 0.00000 -0.02189 -0.02224 1.88899 A26 1.58493 0.00006 0.00000 -0.01988 -0.01970 1.56522 A27 1.70530 0.00030 0.00000 0.00363 0.00370 1.70900 A28 2.20370 -0.00009 0.00000 0.00411 0.00330 2.20700 A29 1.87425 -0.00024 0.00000 0.00675 0.00692 1.88116 A30 2.07279 0.00041 0.00000 0.01152 0.01125 2.08404 A31 1.95471 0.00008 0.00000 -0.01085 -0.01090 1.94381 A32 1.83006 0.00094 0.00000 0.01529 0.01532 1.84538 A33 1.96440 -0.00095 0.00000 0.00069 0.00038 1.96478 A34 1.86324 -0.00016 0.00000 -0.00195 -0.00188 1.86136 A35 1.96047 0.00026 0.00000 -0.01053 -0.01054 1.94993 A36 1.88156 -0.00008 0.00000 0.01016 0.01012 1.89168 A37 1.95973 0.00073 0.00000 0.00377 0.00352 1.96324 A38 1.94365 -0.00007 0.00000 0.00078 0.00087 1.94452 A39 1.85776 -0.00014 0.00000 -0.00103 -0.00106 1.85671 A40 1.96174 -0.00043 0.00000 -0.01623 -0.01622 1.94552 A41 1.88475 -0.00031 0.00000 0.00831 0.00845 1.89320 A42 1.84854 0.00019 0.00000 0.00576 0.00576 1.85431 A43 1.86399 0.00031 0.00000 -0.00062 -0.00088 1.86311 A44 2.28128 -0.00004 0.00000 0.00555 0.00568 2.28696 A45 2.13760 -0.00027 0.00000 -0.00482 -0.00469 2.13291 A46 1.85892 0.00057 0.00000 0.00197 0.00182 1.86074 A47 2.29162 0.00105 0.00000 -0.00139 -0.00141 2.29021 A48 2.13192 -0.00161 0.00000 0.00014 0.00013 2.13204 A49 1.92286 0.00057 0.00000 0.00069 0.00002 1.92288 D1 -1.15674 -0.00054 0.00000 -0.01620 -0.01627 -1.17301 D2 -2.87774 -0.00114 0.00000 -0.06023 -0.06023 -2.93797 D3 0.57660 0.00006 0.00000 0.01909 0.01894 0.59554 D4 1.73272 0.00006 0.00000 -0.01352 -0.01352 1.71920 D5 0.01172 -0.00053 0.00000 -0.05755 -0.05748 -0.04576 D6 -2.81713 0.00067 0.00000 0.02177 0.02169 -2.79544 D7 0.00489 -0.00058 0.00000 -0.01973 -0.01959 -0.01470 D8 2.87854 0.00024 0.00000 0.00138 0.00138 2.87992 D9 -2.89241 -0.00012 0.00000 -0.01584 -0.01579 -2.90820 D10 -0.01876 0.00070 0.00000 0.00527 0.00519 -0.01357 D11 -1.16781 0.00068 0.00000 -0.00757 -0.00765 -1.17546 D12 1.08955 0.00037 0.00000 -0.01402 -0.01438 1.07517 D13 3.02061 -0.00039 0.00000 -0.00928 -0.00919 3.01142 D14 0.94450 0.00045 0.00000 -0.00895 -0.00890 0.93560 D15 -3.08133 0.00015 0.00000 -0.01539 -0.01562 -3.09695 D16 -1.15026 -0.00062 0.00000 -0.01065 -0.01044 -1.16070 D17 3.00275 0.00009 0.00000 -0.00909 -0.00908 2.99368 D18 -1.02308 -0.00022 0.00000 -0.01553 -0.01580 -1.03888 D19 0.90799 -0.00099 0.00000 -0.01079 -0.01062 0.89737 D20 -0.45393 -0.00025 0.00000 -0.04335 -0.04338 -0.49731 D21 -2.67135 -0.00020 0.00000 -0.02518 -0.02512 -2.69647 D22 1.60494 -0.00031 0.00000 -0.03183 -0.03181 1.57313 D23 1.22834 0.00082 0.00000 -0.00514 -0.00524 1.22310 D24 -0.98909 0.00087 0.00000 0.01303 0.01302 -0.97607 D25 -2.99598 0.00076 0.00000 0.00638 0.00633 -2.98965 D26 2.98860 0.00091 0.00000 0.03282 0.03264 3.02123 D27 0.77118 0.00096 0.00000 0.05099 0.05089 0.82207 D28 -1.23572 0.00085 0.00000 0.04434 0.04421 -1.19152 D29 1.19372 0.00037 0.00000 -0.01263 -0.01260 1.18111 D30 -1.68122 0.00019 0.00000 -0.02950 -0.02963 -1.71084 D31 2.97764 -0.00003 0.00000 -0.01050 -0.01042 2.96722 D32 0.10271 -0.00022 0.00000 -0.02737 -0.02745 0.07526 D33 -0.66393 0.00074 0.00000 0.03843 0.03869 -0.62524 D34 2.74432 0.00055 0.00000 0.02156 0.02167 2.76599 D35 -0.92671 0.00065 0.00000 -0.01660 -0.01679 -0.94350 D36 1.32895 0.00045 0.00000 -0.02811 -0.02816 1.30079 D37 -2.87419 0.00090 0.00000 -0.01934 -0.01961 -2.89380 D38 -3.04660 -0.00002 0.00000 -0.01594 -0.01590 -3.06250 D39 -0.79094 -0.00022 0.00000 -0.02745 -0.02727 -0.81821 D40 1.28911 0.00023 0.00000 -0.01868 -0.01872 1.27038 D41 1.16871 -0.00009 0.00000 -0.01312 -0.01271 1.15600 D42 -2.85881 -0.00029 0.00000 -0.02463 -0.02409 -2.88290 D43 -0.77877 0.00017 0.00000 -0.01585 -0.01554 -0.79430 D44 2.94371 -0.00175 0.00000 -0.08636 -0.08655 2.85715 D45 -1.32549 -0.00136 0.00000 -0.08517 -0.08540 -1.41089 D46 0.71510 -0.00138 0.00000 -0.06349 -0.06366 0.65144 D47 1.13142 -0.00023 0.00000 -0.03715 -0.03695 1.09447 D48 -3.13778 0.00015 0.00000 -0.03595 -0.03579 3.10961 D49 -1.09719 0.00014 0.00000 -0.01427 -0.01405 -1.11124 D50 -0.67863 -0.00071 0.00000 -0.03906 -0.03905 -0.71768 D51 1.33535 -0.00033 0.00000 -0.03786 -0.03789 1.29746 D52 -2.90724 -0.00034 0.00000 -0.01618 -0.01615 -2.92339 D53 -0.09448 0.00089 0.00000 0.01956 0.01972 -0.07476 D54 -1.94745 0.00122 0.00000 0.06336 0.06363 -1.88382 D55 1.73933 0.00095 0.00000 0.01756 0.01762 1.75695 D56 1.69066 0.00029 0.00000 0.05207 0.05168 1.74234 D57 -0.16231 0.00062 0.00000 0.09587 0.09559 -0.06672 D58 -2.75871 0.00035 0.00000 0.05007 0.04958 -2.70913 D59 -1.81730 -0.00063 0.00000 -0.03183 -0.03154 -1.84884 D60 2.61292 -0.00031 0.00000 0.01197 0.01237 2.62529 D61 0.01651 -0.00058 0.00000 -0.03383 -0.03363 -0.01712 D62 -1.85020 0.00053 0.00000 0.01761 0.01781 -1.83238 D63 1.24987 0.00091 0.00000 0.03800 0.03825 1.28812 D64 2.82776 -0.00027 0.00000 -0.02278 -0.02301 2.80475 D65 -0.35536 0.00011 0.00000 -0.00238 -0.00258 -0.35794 D66 0.01961 0.00081 0.00000 0.05710 0.05692 0.07653 D67 3.11967 0.00120 0.00000 0.07750 0.07736 -3.08616 D68 1.93028 -0.00026 0.00000 -0.02182 -0.02197 1.90832 D69 -1.18437 -0.00049 0.00000 -0.02662 -0.02677 -1.21114 D70 -0.04706 0.00014 0.00000 -0.00142 -0.00124 -0.04830 D71 3.12147 -0.00009 0.00000 -0.00622 -0.00604 3.11543 D72 -2.69144 0.00005 0.00000 -0.04060 -0.04063 -2.73207 D73 0.47710 -0.00018 0.00000 -0.04540 -0.04544 0.43166 D74 -0.16249 0.00002 0.00000 0.06205 0.06196 -0.10053 D75 2.04521 0.00016 0.00000 0.05296 0.05289 2.09810 D76 -2.20530 -0.00004 0.00000 0.05595 0.05587 -2.14942 D77 -2.38806 0.00048 0.00000 0.08514 0.08511 -2.30295 D78 -0.18036 0.00063 0.00000 0.07605 0.07603 -0.10433 D79 1.85232 0.00043 0.00000 0.07904 0.07902 1.93134 D80 1.84720 0.00059 0.00000 0.08718 0.08717 1.93436 D81 -2.22829 0.00073 0.00000 0.07809 0.07809 -2.15020 D82 -0.19561 0.00053 0.00000 0.08108 0.08108 -0.11453 D83 0.06046 0.00042 0.00000 0.03824 0.03826 0.09872 D84 -3.10533 0.00063 0.00000 0.04274 0.04273 -3.06261 D85 -0.05059 -0.00075 0.00000 -0.05812 -0.05817 -0.10876 D86 3.12784 -0.00116 0.00000 -0.07617 -0.07627 3.05157 Item Value Threshold Converged? Maximum Force 0.011028 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.104509 0.001800 NO RMS Displacement 0.027735 0.001200 NO Predicted change in Energy=-1.697494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062399 0.030208 -0.137028 2 6 0 0.252478 -0.146796 0.203017 3 6 0 -0.768063 2.379793 0.135491 4 6 0 -1.585459 1.325945 -0.180970 5 1 0 -1.612930 -0.775620 -0.583312 6 1 0 -2.524376 1.496624 -0.671862 7 6 0 1.012720 0.858329 -1.694313 8 1 0 0.634996 0.062680 -2.289956 9 6 0 0.550364 2.150597 -1.662651 10 1 0 -0.218956 2.561824 -2.271757 11 1 0 -1.093849 3.387253 -0.043750 12 1 0 0.720348 -1.103241 0.062263 13 6 0 0.271779 2.197227 1.227660 14 1 0 1.021323 2.973019 1.190790 15 1 0 -0.260353 2.323476 2.164506 16 6 0 0.911187 0.776417 1.213262 17 1 0 1.977732 0.825229 1.064887 18 1 0 0.760742 0.321954 2.186577 19 6 0 1.664946 3.019741 -1.211020 20 6 0 2.435661 0.863519 -1.289395 21 8 0 2.743519 2.177442 -0.929015 22 8 0 1.724989 4.199630 -1.061296 23 8 0 3.237200 -0.016540 -1.224724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369621 0.000000 3 C 2.383579 2.725750 0.000000 4 C 1.398019 2.386300 1.370722 0.000000 5 H 1.073132 2.119783 3.344714 2.139909 0.000000 6 H 2.138645 3.343227 2.125192 1.073160 2.449831 7 C 2.723424 2.277741 2.972242 3.042927 3.286054 8 H 2.741770 2.530833 3.635984 3.312715 2.944241 9 C 3.069948 2.974469 2.241450 2.727117 3.795729 10 H 3.417242 3.699105 2.475782 2.786775 3.991559 11 H 3.358488 3.789854 1.073890 2.123558 4.229667 12 H 2.121935 1.074011 3.788437 3.358103 2.443008 13 C 2.887624 2.558263 1.519024 2.488515 3.958480 14 H 3.842542 3.361556 2.160434 3.374891 4.913147 15 H 3.346552 3.195728 2.092329 2.872670 4.357105 16 C 2.505025 1.518820 2.559743 2.911890 3.465207 17 H 3.364380 2.159665 3.289352 3.807783 4.262878 18 H 2.967844 2.100612 3.283123 3.481083 3.809367 19 C 4.186786 3.744532 2.853447 3.807241 5.054033 20 C 3.776080 2.830957 3.820110 4.196648 4.424525 21 O 4.441043 3.590106 3.674959 4.474893 5.274346 22 O 5.099793 4.760063 3.310501 4.471253 6.010265 23 O 4.435292 3.311189 4.861556 5.113680 4.950896 6 7 8 9 10 6 H 0.000000 7 C 3.736827 0.000000 8 H 3.828323 1.063261 0.000000 9 C 3.295963 1.372855 2.181759 0.000000 10 H 3.001545 2.179991 2.641077 1.063941 0.000000 11 H 2.452634 3.682044 4.368883 2.617937 2.531953 12 H 4.222141 2.649302 2.626708 3.686690 4.445519 13 C 3.452175 3.298419 4.130598 2.904080 3.552417 14 H 4.268629 3.577122 4.553560 3.006710 3.700892 15 H 3.722159 4.319474 5.074946 3.915901 4.442854 16 C 3.984405 2.910500 3.585839 3.207716 4.075568 17 H 4.871966 2.923274 3.693155 3.351633 4.355960 18 H 4.510269 3.925876 4.485798 4.266703 5.084640 19 C 4.490100 2.308825 3.311964 1.483804 2.209964 20 C 5.038268 1.479442 2.210172 2.313057 3.300950 21 O 5.317928 2.306817 3.281805 2.312762 3.275204 22 O 5.051238 3.474526 4.451073 2.437193 2.815413 23 O 5.982565 2.436025 2.812909 3.479561 4.437257 11 12 13 14 15 11 H 0.000000 12 H 4.844284 0.000000 13 C 2.213049 3.528803 0.000000 14 H 2.483874 4.240289 1.079365 0.000000 15 H 2.588964 4.138065 1.084797 1.735720 0.000000 16 C 3.523736 2.212314 1.558124 2.199476 2.161194 17 H 4.150621 2.511028 2.195256 2.354479 2.909111 18 H 4.220181 2.558422 2.162234 2.843877 2.247045 19 C 3.018035 4.417295 2.926534 2.486991 3.947877 20 C 4.514234 2.938950 3.577251 3.549881 4.618376 21 O 4.119797 3.979790 3.280417 2.844727 4.314446 22 O 3.105029 5.512906 3.370572 2.659250 4.226977 23 O 5.633692 3.028497 4.439444 4.436471 5.403279 16 17 18 19 20 16 C 0.000000 17 H 1.077922 0.000000 18 H 1.084672 1.729896 0.000000 19 C 3.387890 3.177022 4.431625 0.000000 20 C 2.931706 2.398710 3.896284 2.291165 0.000000 21 O 3.147961 2.527955 4.132935 1.397251 1.396797 22 O 4.189782 3.996388 5.149255 1.190866 3.418585 23 O 3.461631 2.745387 4.228995 3.419235 1.192120 21 22 23 21 O 0.000000 22 O 2.268071 0.000000 23 O 2.268197 4.482140 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 2.248321 0.863044 -0.595731 2 6 0 1.285847 1.405851 0.213506 3 6 0 1.459872 -1.305966 0.000250 4 6 0 2.333534 -0.527398 -0.713492 5 1 0 2.768831 1.484254 -1.299137 6 1 0 2.908550 -0.952144 -1.513878 7 6 0 -0.418502 0.704103 -1.124720 8 1 0 -0.111970 1.368746 -1.895960 9 6 0 -0.354820 -0.667044 -1.149867 10 1 0 -0.041297 -1.270397 -1.968182 11 1 0 1.396905 -2.360580 -0.192271 12 1 0 1.081614 2.459529 0.174100 13 6 0 1.042763 -0.853326 1.388980 14 1 0 0.161593 -1.377987 1.725578 15 1 0 1.851218 -1.147949 2.049572 16 6 0 0.866551 0.691715 1.486697 17 1 0 -0.137958 0.956856 1.774063 18 1 0 1.515001 1.062520 2.273162 19 6 0 -1.382967 -1.185688 -0.214134 20 6 0 -1.498883 1.102469 -0.195833 21 8 0 -1.980905 -0.073396 0.383854 22 8 0 -1.697072 -2.300574 0.062506 23 8 0 -1.932371 2.175295 0.091018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027588 0.8984855 0.6849398 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8484605046 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.001039 -0.000110 -0.008706 Ang= -1.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603357059 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0019 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 -0.000805754 0.000230919 0.000529246 2 6 0.000726162 0.000524385 -0.001237925 3 6 -0.000490237 -0.000130666 0.000797348 4 6 0.000301623 -0.000564474 -0.000407372 5 1 -0.000025105 0.000079212 -0.000170357 6 1 0.000006291 0.000179816 0.000070116 7 6 0.000015202 -0.000941624 0.001144275 8 1 0.000305250 0.000272192 -0.000274546 9 6 0.000071861 0.000697455 -0.001451469 10 1 -0.000098024 -0.000216486 0.000398963 11 1 -0.000101138 -0.000037523 0.000109363 12 1 -0.000077915 -0.000064706 0.000473554 13 6 -0.000319738 -0.000158747 -0.000149171 14 1 0.000100284 0.000072055 -0.000401278 15 1 0.000389899 0.000612415 0.000121354 16 6 0.000098861 -0.000185292 -0.000271184 17 1 0.000298381 -0.000076300 0.000520869 18 1 -0.000185232 -0.000231396 -0.000179149 19 6 0.000960671 -0.001402198 0.000751997 20 6 0.001247473 -0.000638232 0.000144761 21 8 -0.001317702 0.000522461 -0.000058605 22 8 0.000115357 0.000259383 -0.000168822 23 8 -0.001216469 0.001197352 -0.000291968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451469 RMS 0.000569788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001717670 RMS 0.000228695 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04497 0.00086 0.00251 0.00954 0.01328 Eigenvalues --- 0.01552 0.01759 0.01833 0.02183 0.02394 Eigenvalues --- 0.02723 0.02956 0.03032 0.03369 0.03617 Eigenvalues --- 0.03788 0.04290 0.04696 0.04751 0.04917 Eigenvalues --- 0.05274 0.05482 0.05538 0.05974 0.06907 Eigenvalues --- 0.08129 0.08951 0.09275 0.09777 0.09964 Eigenvalues --- 0.10462 0.11192 0.11811 0.12811 0.13441 Eigenvalues --- 0.14844 0.16975 0.17360 0.20930 0.21288 Eigenvalues --- 0.24047 0.25581 0.27400 0.28084 0.29023 Eigenvalues --- 0.29468 0.29693 0.29973 0.30048 0.30070 Eigenvalues --- 0.30177 0.30317 0.30730 0.30875 0.31387 Eigenvalues --- 0.33288 0.35327 0.36619 0.40201 0.42407 Eigenvalues --- 0.71327 0.79768 0.98561 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D58 D46 1 -0.57777 -0.57558 -0.13846 0.13469 0.13187 D3 D60 R2 D34 D73 1 0.12714 -0.12662 -0.12543 -0.12122 0.11731 RFO step: Lambda0=5.098154901D-07 Lambda=-5.73652500D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04911554 RMS(Int)= 0.00127169 Iteration 2 RMS(Cart)= 0.00151802 RMS(Int)= 0.00034012 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00034012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58821 0.00064 0.00000 0.01051 0.01070 2.59891 R2 2.64187 -0.00025 0.00000 -0.00208 -0.00171 2.64016 R3 2.02793 0.00002 0.00000 -0.00029 -0.00029 2.02764 R4 4.30431 -0.00041 0.00000 -0.06440 -0.06440 4.23990 R5 2.02959 -0.00004 0.00000 -0.00027 -0.00027 2.02932 R6 2.87015 -0.00004 0.00000 0.00172 0.00163 2.87178 R7 2.59029 0.00006 0.00000 -0.00272 -0.00256 2.58773 R8 4.23573 0.00016 0.00000 0.06782 0.06779 4.30351 R9 2.02936 -0.00002 0.00000 0.00059 0.00059 2.02995 R10 2.87054 -0.00017 0.00000 -0.00277 -0.00291 2.86763 R11 2.02798 -0.00001 0.00000 0.00093 0.00093 2.02891 R12 2.00927 -0.00016 0.00000 -0.00004 -0.00004 2.00923 R13 2.59432 0.00004 0.00000 0.00066 0.00077 2.59509 R14 2.79574 -0.00028 0.00000 0.00380 0.00383 2.79957 R15 2.01056 -0.00024 0.00000 -0.00125 -0.00125 2.00931 R16 2.80398 -0.00005 0.00000 -0.00620 -0.00612 2.79786 R17 2.03970 0.00014 0.00000 -0.00099 -0.00099 2.03871 R18 2.04997 -0.00002 0.00000 0.00051 0.00051 2.05048 R19 2.94443 0.00027 0.00000 0.00292 0.00262 2.94705 R20 2.03698 0.00022 0.00000 0.00283 0.00283 2.03981 R21 2.04973 -0.00004 0.00000 0.00051 0.00051 2.05024 R22 2.64042 -0.00125 0.00000 -0.00659 -0.00672 2.63371 R23 2.25041 0.00024 0.00000 -0.00041 -0.00041 2.25000 R24 2.63956 -0.00024 0.00000 -0.00079 -0.00095 2.63862 R25 2.25278 -0.00172 0.00000 -0.00112 -0.00112 2.25166 A1 2.07919 -0.00010 0.00000 -0.00654 -0.00688 2.07231 A2 2.09291 0.00011 0.00000 0.01809 0.01822 2.11113 A3 2.08399 -0.00003 0.00000 -0.01342 -0.01321 2.07077 A4 1.62742 0.00022 0.00000 0.02145 0.02161 1.64902 A5 2.09528 0.00012 0.00000 0.00061 0.00028 2.09556 A6 2.09780 0.00000 0.00000 -0.01507 -0.01594 2.08187 A7 1.70965 0.00010 0.00000 0.00817 0.00839 1.71805 A8 1.71234 -0.00015 0.00000 0.01872 0.01861 1.73095 A9 2.02589 -0.00019 0.00000 -0.00398 -0.00416 2.02173 A10 1.65784 0.00008 0.00000 -0.01469 -0.01451 1.64333 A11 2.09651 -0.00004 0.00000 -0.00261 -0.00260 2.09390 A12 2.07351 0.00019 0.00000 0.01816 0.01739 2.09090 A13 1.71174 0.00008 0.00000 0.00272 0.00289 1.71463 A14 1.73336 -0.00028 0.00000 -0.02299 -0.02308 1.71029 A15 2.02687 -0.00010 0.00000 -0.00025 -0.00021 2.02667 A16 2.07397 0.00006 0.00000 0.00701 0.00664 2.08061 A17 2.08189 0.00015 0.00000 0.01230 0.01252 2.09441 A18 2.10025 -0.00019 0.00000 -0.01818 -0.01802 2.08223 A19 1.58865 0.00018 0.00000 0.00878 0.00916 1.59782 A20 1.85851 -0.00001 0.00000 0.02122 0.02052 1.87902 A21 1.66552 0.00003 0.00000 0.00897 0.00927 1.67480 A22 2.21138 -0.00010 0.00000 -0.00401 -0.00449 2.20689 A23 2.09167 0.00012 0.00000 -0.00781 -0.00820 2.08347 A24 1.89052 -0.00011 0.00000 -0.00594 -0.00592 1.88461 A25 1.88899 0.00003 0.00000 -0.01784 -0.01862 1.87037 A26 1.56522 -0.00001 0.00000 0.00223 0.00271 1.56794 A27 1.70900 -0.00016 0.00000 -0.02630 -0.02607 1.68293 A28 2.20700 0.00002 0.00000 0.00690 0.00661 2.21361 A29 1.88116 -0.00019 0.00000 0.00409 0.00390 1.88506 A30 2.08404 0.00025 0.00000 0.00895 0.00857 2.09261 A31 1.94381 -0.00003 0.00000 0.00091 0.00154 1.94535 A32 1.84538 -0.00004 0.00000 0.00495 0.00541 1.85079 A33 1.96478 -0.00001 0.00000 -0.00086 -0.00260 1.96217 A34 1.86136 -0.00011 0.00000 -0.01034 -0.01061 1.85076 A35 1.94993 0.00005 0.00000 0.00224 0.00259 1.95252 A36 1.89168 0.00015 0.00000 0.00273 0.00340 1.89508 A37 1.96324 -0.00005 0.00000 0.00669 0.00497 1.96821 A38 1.94452 0.00006 0.00000 0.00188 0.00240 1.94693 A39 1.85671 -0.00006 0.00000 -0.01232 -0.01183 1.84488 A40 1.94552 0.00008 0.00000 0.00392 0.00424 1.94977 A41 1.89320 0.00006 0.00000 -0.00127 -0.00061 1.89260 A42 1.85431 -0.00010 0.00000 -0.00026 -0.00052 1.85379 A43 1.86311 0.00013 0.00000 -0.00040 -0.00030 1.86281 A44 2.28696 -0.00002 0.00000 0.00038 0.00032 2.28728 A45 2.13291 -0.00011 0.00000 0.00013 0.00007 2.13298 A46 1.86074 -0.00009 0.00000 -0.00031 -0.00029 1.86046 A47 2.29021 -0.00013 0.00000 -0.00433 -0.00434 2.28587 A48 2.13204 0.00021 0.00000 0.00464 0.00462 2.13667 A49 1.92288 0.00024 0.00000 0.00069 0.00061 1.92349 D1 -1.17301 0.00007 0.00000 -0.00824 -0.00803 -1.18103 D2 -2.93797 -0.00020 0.00000 -0.03077 -0.03099 -2.96896 D3 0.59554 0.00003 0.00000 0.02401 0.02358 0.61912 D4 1.71920 -0.00001 0.00000 -0.01865 -0.01839 1.70081 D5 -0.04576 -0.00029 0.00000 -0.04119 -0.04135 -0.08711 D6 -2.79544 -0.00005 0.00000 0.01359 0.01321 -2.78222 D7 -0.01470 -0.00010 0.00000 0.00624 0.00625 -0.00845 D8 2.87992 -0.00008 0.00000 0.00867 0.00886 2.88879 D9 -2.90820 -0.00004 0.00000 0.01205 0.01183 -2.89636 D10 -0.01357 -0.00001 0.00000 0.01448 0.01445 0.00088 D11 -1.17546 -0.00013 0.00000 -0.05209 -0.05230 -1.22776 D12 1.07517 -0.00017 0.00000 -0.04737 -0.04766 1.02751 D13 3.01142 -0.00028 0.00000 -0.04596 -0.04598 2.96544 D14 0.93560 0.00005 0.00000 -0.04602 -0.04610 0.88950 D15 -3.09695 0.00002 0.00000 -0.04130 -0.04146 -3.13841 D16 -1.16070 -0.00009 0.00000 -0.03989 -0.03978 -1.20048 D17 2.99368 -0.00015 0.00000 -0.04385 -0.04381 2.94987 D18 -1.03888 -0.00018 0.00000 -0.03913 -0.03917 -1.07804 D19 0.89737 -0.00030 0.00000 -0.03772 -0.03749 0.85989 D20 -0.49731 -0.00006 0.00000 -0.08773 -0.08779 -0.58510 D21 -2.69647 -0.00017 0.00000 -0.09972 -0.09938 -2.79586 D22 1.57313 -0.00005 0.00000 -0.09331 -0.09323 1.47990 D23 1.22310 0.00012 0.00000 -0.05449 -0.05506 1.16805 D24 -0.97607 0.00000 0.00000 -0.06648 -0.06665 -1.04271 D25 -2.98965 0.00013 0.00000 -0.06008 -0.06049 -3.05014 D26 3.02123 0.00011 0.00000 -0.03617 -0.03658 2.98465 D27 0.82207 0.00000 0.00000 -0.04816 -0.04817 0.77390 D28 -1.19152 0.00012 0.00000 -0.04175 -0.04202 -1.23354 D29 1.18111 -0.00011 0.00000 -0.01070 -0.01088 1.17024 D30 -1.71084 -0.00019 0.00000 -0.01763 -0.01788 -1.72872 D31 2.96722 0.00002 0.00000 -0.01708 -0.01685 2.95036 D32 0.07526 -0.00005 0.00000 -0.02400 -0.02386 0.05140 D33 -0.62524 0.00013 0.00000 0.02061 0.02102 -0.60423 D34 2.76599 0.00006 0.00000 0.01369 0.01401 2.78000 D35 -0.94350 -0.00008 0.00000 -0.04733 -0.04691 -0.99041 D36 1.30079 -0.00006 0.00000 -0.04348 -0.04334 1.25745 D37 -2.89380 0.00018 0.00000 -0.03599 -0.03606 -2.92986 D38 -3.06250 -0.00008 0.00000 -0.04194 -0.04163 -3.10413 D39 -0.81821 -0.00005 0.00000 -0.03809 -0.03806 -0.85627 D40 1.27038 0.00019 0.00000 -0.03059 -0.03077 1.23961 D41 1.15600 0.00007 0.00000 -0.03665 -0.03651 1.11949 D42 -2.88290 0.00010 0.00000 -0.03280 -0.03293 -2.91583 D43 -0.79430 0.00034 0.00000 -0.02531 -0.02565 -0.81995 D44 2.85715 -0.00012 0.00000 -0.08277 -0.08307 2.77409 D45 -1.41089 -0.00029 0.00000 -0.09175 -0.09180 -1.50268 D46 0.65144 -0.00015 0.00000 -0.08583 -0.08572 0.56572 D47 1.09447 -0.00009 0.00000 -0.05690 -0.05668 1.03779 D48 3.10961 -0.00026 0.00000 -0.06588 -0.06540 3.04421 D49 -1.11124 -0.00012 0.00000 -0.05996 -0.05932 -1.17057 D50 -0.71768 0.00000 0.00000 -0.04741 -0.04745 -0.76513 D51 1.29746 -0.00017 0.00000 -0.05639 -0.05618 1.24129 D52 -2.92339 -0.00003 0.00000 -0.05047 -0.05010 -2.97349 D53 -0.07476 0.00007 0.00000 0.05461 0.05458 -0.02019 D54 -1.88382 0.00005 0.00000 0.06302 0.06324 -1.82057 D55 1.75695 -0.00018 0.00000 0.01905 0.01910 1.77606 D56 1.74234 0.00025 0.00000 0.08230 0.08204 1.82438 D57 -0.06672 0.00023 0.00000 0.09071 0.09071 0.02399 D58 -2.70913 0.00000 0.00000 0.04674 0.04657 -2.66256 D59 -1.84884 0.00009 0.00000 0.03832 0.03823 -1.81061 D60 2.62529 0.00007 0.00000 0.04673 0.04690 2.67219 D61 -0.01712 -0.00017 0.00000 0.00276 0.00276 -0.01436 D62 -1.83238 0.00020 0.00000 -0.01779 -0.01724 -1.84962 D63 1.28812 0.00015 0.00000 -0.01781 -0.01736 1.27076 D64 2.80475 -0.00004 0.00000 -0.03213 -0.03203 2.77272 D65 -0.35794 -0.00009 0.00000 -0.03215 -0.03214 -0.39008 D66 0.07653 0.00017 0.00000 0.00720 0.00708 0.08361 D67 -3.08616 0.00012 0.00000 0.00718 0.00696 -3.07919 D68 1.90832 -0.00002 0.00000 -0.04071 -0.04123 1.86709 D69 -1.21114 -0.00010 0.00000 -0.04655 -0.04697 -1.25811 D70 -0.04830 0.00008 0.00000 -0.01188 -0.01177 -0.06008 D71 3.11543 -0.00001 0.00000 -0.01771 -0.01751 3.09792 D72 -2.73207 -0.00007 0.00000 -0.05164 -0.05177 -2.78383 D73 0.43166 -0.00016 0.00000 -0.05747 -0.05750 0.37416 D74 -0.10053 0.00016 0.00000 0.11125 0.11128 0.01075 D75 2.09810 0.00026 0.00000 0.12215 0.12190 2.21999 D76 -2.14942 0.00023 0.00000 0.12330 0.12332 -2.02610 D77 -2.30295 0.00017 0.00000 0.10890 0.10920 -2.19375 D78 -0.10433 0.00027 0.00000 0.11980 0.11982 0.01549 D79 1.93134 0.00024 0.00000 0.12095 0.12124 2.05258 D80 1.93436 0.00019 0.00000 0.11855 0.11856 2.05293 D81 -2.15020 0.00029 0.00000 0.12945 0.12918 -2.02102 D82 -0.11453 0.00026 0.00000 0.13060 0.13060 0.01607 D83 0.09872 0.00006 0.00000 0.01687 0.01668 0.11540 D84 -3.06261 0.00013 0.00000 0.02207 0.02180 -3.04081 D85 -0.10876 -0.00015 0.00000 -0.01528 -0.01509 -0.12385 D86 3.05157 -0.00010 0.00000 -0.01513 -0.01486 3.03671 Item Value Threshold Converged? Maximum Force 0.001718 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.197838 0.001800 NO RMS Displacement 0.049067 0.001200 NO Predicted change in Energy=-3.753653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071012 0.030759 -0.153300 2 6 0 0.252773 -0.153940 0.170554 3 6 0 -0.763857 2.376019 0.162622 4 6 0 -1.585729 1.329578 -0.160893 5 1 0 -1.639172 -0.750454 -0.620405 6 1 0 -2.532033 1.529298 -0.627100 7 6 0 1.027805 0.853378 -1.678404 8 1 0 0.697282 0.048950 -2.290064 9 6 0 0.542472 2.137984 -1.687523 10 1 0 -0.247426 2.516645 -2.290222 11 1 0 -1.088615 3.385793 -0.007069 12 1 0 0.711875 -1.114612 0.030810 13 6 0 0.318010 2.189323 1.210218 14 1 0 1.096292 2.929703 1.110161 15 1 0 -0.155662 2.379753 2.167684 16 6 0 0.892966 0.739698 1.219839 17 1 0 1.969426 0.736501 1.140036 18 1 0 0.658731 0.283988 2.176166 19 6 0 1.627950 3.040511 -1.241147 20 6 0 2.443558 0.902471 -1.244838 21 8 0 2.710590 2.230035 -0.904379 22 8 0 1.665911 4.225962 -1.136719 23 8 0 3.261467 0.041365 -1.148626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375283 0.000000 3 C 2.386292 2.726590 0.000000 4 C 1.397112 2.385535 1.369369 0.000000 5 H 1.072981 2.135627 3.339782 2.130855 0.000000 6 H 2.145853 3.350327 2.113538 1.073652 2.448370 7 C 2.721705 2.243660 2.986279 3.059438 3.287006 8 H 2.773618 2.508663 3.683184 3.374243 2.980910 9 C 3.065545 2.964674 2.277321 2.741051 3.773777 10 H 3.379994 3.665739 2.510562 2.781047 3.924179 11 H 3.358266 3.789537 1.074201 2.121039 4.217563 12 H 2.127077 1.073868 3.792052 3.360030 2.466600 13 C 2.906538 2.564379 1.517482 2.498666 3.977944 14 H 3.833721 3.332153 2.159758 3.371827 4.901141 15 H 3.426748 3.251915 2.095278 2.927496 4.446622 16 C 2.499063 1.519683 2.557404 2.897984 3.466811 17 H 3.378617 2.163257 3.333795 3.831877 4.281609 18 H 2.912481 2.092621 3.233375 3.404807 3.764471 19 C 4.186456 3.753469 2.851817 3.797627 5.042898 20 C 3.782003 2.814050 3.799974 4.194343 4.448682 21 O 4.438631 3.588828 3.637525 4.452185 5.280567 22 O 5.104663 4.784294 3.318788 4.462560 5.996239 23 O 4.445354 3.290991 4.834586 5.111793 4.992221 6 7 8 9 10 6 H 0.000000 7 C 3.772870 0.000000 8 H 3.922417 1.063240 0.000000 9 C 3.308712 1.373260 2.179699 0.000000 10 H 2.993369 2.183344 2.642347 1.063282 0.000000 11 H 2.431968 3.699422 4.419957 2.653563 2.583758 12 H 4.236277 2.625682 2.596255 3.682492 4.415141 13 C 3.454579 3.260781 4.120318 2.906875 3.560890 14 H 4.259572 3.477343 4.474314 2.959827 3.679511 15 H 3.765798 4.303813 5.102125 3.925362 4.460952 16 C 3.970550 2.903604 3.582575 3.245120 4.096164 17 H 4.900452 2.973872 3.722454 3.463444 4.455336 18 H 4.426068 3.913838 4.472576 4.287064 5.074890 19 C 4.468364 2.309744 3.303908 1.480564 2.211793 20 C 5.052823 1.481468 2.206916 2.310107 3.307535 21 O 5.296510 2.307827 3.275769 2.307060 3.279111 22 O 5.015420 3.474899 4.440257 2.434164 2.813040 23 O 6.004214 2.435011 2.806774 3.475509 4.443263 11 12 13 14 15 11 H 0.000000 12 H 4.847354 0.000000 13 C 2.211770 3.530172 0.000000 14 H 2.496005 4.203482 1.078841 0.000000 15 H 2.571395 4.186817 1.085067 1.728638 0.000000 16 C 3.526157 2.210215 1.559512 2.202156 2.165135 17 H 4.205498 2.497686 2.200633 2.360803 2.876166 18 H 4.176234 2.561534 2.163203 2.885765 2.248453 19 C 3.003647 4.440958 2.906829 2.413211 3.903589 20 C 4.491683 2.948665 3.493027 3.386860 4.536917 21 O 4.071229 4.007007 3.193370 2.674671 4.204211 22 O 3.093446 5.549328 3.387160 2.655791 4.200678 23 O 5.604603 3.037725 4.340715 4.258240 5.304974 16 17 18 19 20 16 C 0.000000 17 H 1.079419 0.000000 18 H 1.084942 1.730969 0.000000 19 C 3.448245 3.330930 4.496202 0.000000 20 C 2.916413 2.437206 3.907864 2.288328 0.000000 21 O 3.168148 2.638105 4.181744 1.393698 1.396297 22 O 4.278416 4.177568 5.246788 1.190648 3.414970 23 O 3.421564 2.718559 4.229344 3.416404 1.191527 21 22 23 21 O 0.000000 22 O 2.264743 0.000000 23 O 2.270110 4.478482 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 2.280713 0.757529 -0.639538 2 6 0 1.326330 1.379818 0.130730 3 6 0 1.414280 -1.344950 0.083836 4 6 0 2.318250 -0.638862 -0.664129 5 1 0 2.826115 1.300023 -1.387552 6 1 0 2.885522 -1.147403 -1.420646 7 6 0 -0.394761 0.694537 -1.135067 8 1 0 -0.104908 1.339375 -1.929200 9 6 0 -0.378757 -0.678527 -1.151918 10 1 0 -0.056527 -1.302444 -1.950332 11 1 0 1.312879 -2.405043 -0.056972 12 1 0 1.172789 2.439208 0.045237 13 6 0 0.958816 -0.802699 1.425949 14 1 0 0.017885 -1.235621 1.727820 15 1 0 1.691375 -1.142287 2.150800 16 6 0 0.916970 0.755988 1.454624 17 1 0 -0.042102 1.123691 1.786469 18 1 0 1.643221 1.105448 2.180941 19 6 0 -1.416148 -1.159895 -0.211613 20 6 0 -1.457099 1.128025 -0.197904 21 8 0 -1.963178 -0.030536 0.394770 22 8 0 -1.775090 -2.262371 0.059214 23 8 0 -1.856458 2.215316 0.081467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023410 0.9016697 0.6869431 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3836648241 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.014366 0.001166 0.015720 Ang= 2.44 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603451968 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0019 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 0.002025598 0.001735465 -0.000245636 2 6 -0.004450429 -0.000107338 -0.001022608 3 6 0.001725065 0.000444427 -0.000675236 4 6 -0.000247231 0.001817746 0.000285677 5 1 0.001538562 -0.001512708 0.000577012 6 1 0.000069484 -0.001816035 -0.000174048 7 6 -0.000093277 -0.000178146 -0.000408651 8 1 -0.000543362 -0.000426997 0.000249186 9 6 -0.000932735 0.000489525 0.001344600 10 1 0.000276929 -0.000180865 -0.000252838 11 1 0.000116815 -0.000139042 0.000271907 12 1 0.000080994 -0.000003815 -0.000544503 13 6 -0.000172064 -0.000278230 0.000501601 14 1 0.000123308 -0.000124053 -0.000234496 15 1 -0.000040031 -0.000392374 -0.000001405 16 6 -0.000042502 -0.000156001 0.000788716 17 1 -0.000328949 0.000206434 -0.000381263 18 1 0.000191777 0.000198757 0.000028929 19 6 -0.001300244 -0.000468937 -0.001408835 20 6 0.000667796 -0.000078487 0.000567152 21 8 0.001575052 -0.001913797 0.000235116 22 8 0.000155040 0.001633552 0.000372928 23 8 -0.000395594 0.001250920 0.000126696 ------------------------------------------------------------------- Cartesian Forces: Max 0.004450429 RMS 0.000968658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004061997 RMS 0.000552612 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04477 -0.00351 0.00179 0.00924 0.01289 Eigenvalues --- 0.01511 0.01757 0.01846 0.02180 0.02397 Eigenvalues --- 0.02723 0.02962 0.03052 0.03370 0.03600 Eigenvalues --- 0.03766 0.04326 0.04703 0.04767 0.04896 Eigenvalues --- 0.05287 0.05483 0.05522 0.05971 0.06897 Eigenvalues --- 0.08171 0.09221 0.09473 0.09783 0.10223 Eigenvalues --- 0.10978 0.11439 0.11863 0.12828 0.13461 Eigenvalues --- 0.14926 0.17001 0.17368 0.20959 0.21346 Eigenvalues --- 0.24068 0.25647 0.27418 0.28121 0.29024 Eigenvalues --- 0.29464 0.29696 0.29982 0.30050 0.30074 Eigenvalues --- 0.30180 0.30319 0.30735 0.30883 0.31364 Eigenvalues --- 0.33318 0.35401 0.36674 0.40419 0.42623 Eigenvalues --- 0.71449 0.80303 0.98569 Eigenvectors required to have negative eigenvalues: R4 R8 D33 D58 D46 1 0.58521 0.56898 0.13900 -0.13701 -0.13020 R2 D3 D60 D20 D34 1 0.12748 -0.12669 0.12313 0.11794 0.11793 RFO step: Lambda0=4.290926323D-06 Lambda=-3.63601244D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09372683 RMS(Int)= 0.00314281 Iteration 2 RMS(Cart)= 0.00406801 RMS(Int)= 0.00127510 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00127510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59891 -0.00406 0.00000 -0.02558 -0.02548 2.57342 R2 2.64016 0.00001 0.00000 0.00345 0.00387 2.64403 R3 2.02764 0.00004 0.00000 0.00240 0.00240 2.03004 R4 4.23990 -0.00053 0.00000 0.04007 0.03983 4.27973 R5 2.02932 0.00011 0.00000 0.00100 0.00100 2.03032 R6 2.87178 0.00021 0.00000 -0.00420 -0.00394 2.86785 R7 2.58773 0.00067 0.00000 0.00304 0.00335 2.59108 R8 4.30351 -0.00058 0.00000 0.01110 0.01093 4.31445 R9 2.02995 -0.00021 0.00000 -0.00086 -0.00086 2.02908 R10 2.86763 -0.00007 0.00000 0.00657 0.00647 2.87410 R11 2.02891 -0.00032 0.00000 -0.00234 -0.00234 2.02657 R12 2.00923 0.00035 0.00000 0.00174 0.00174 2.01097 R13 2.59509 0.00028 0.00000 -0.00458 -0.00498 2.59011 R14 2.79957 0.00074 0.00000 0.00807 0.00795 2.80752 R15 2.00931 -0.00013 0.00000 -0.00237 -0.00237 2.00694 R16 2.79786 0.00004 0.00000 -0.00259 -0.00235 2.79551 R17 2.03871 0.00003 0.00000 0.00186 0.00186 2.04057 R18 2.05048 -0.00005 0.00000 -0.00045 -0.00045 2.05003 R19 2.94705 -0.00058 0.00000 -0.00116 -0.00094 2.94611 R20 2.03981 -0.00030 0.00000 -0.00067 -0.00067 2.03913 R21 2.05024 -0.00010 0.00000 -0.00080 -0.00080 2.04944 R22 2.63371 0.00158 0.00000 0.01862 0.01858 2.65228 R23 2.25000 0.00166 0.00000 0.00391 0.00391 2.25391 R24 2.63862 -0.00096 0.00000 -0.01677 -0.01703 2.62159 R25 2.25166 -0.00117 0.00000 -0.00648 -0.00648 2.24518 A1 2.07231 0.00087 0.00000 0.01561 0.01501 2.08731 A2 2.11113 -0.00251 0.00000 -0.04906 -0.04879 2.06234 A3 2.07077 0.00169 0.00000 0.03541 0.03554 2.10632 A4 1.64902 -0.00009 0.00000 0.01607 0.01485 1.66387 A5 2.09556 -0.00018 0.00000 -0.00772 -0.00785 2.08772 A6 2.08187 0.00025 0.00000 0.01313 0.01373 2.09560 A7 1.71805 -0.00018 0.00000 0.00962 0.01173 1.72977 A8 1.73095 0.00020 0.00000 -0.03519 -0.03652 1.69443 A9 2.02173 -0.00003 0.00000 -0.00160 -0.00185 2.01988 A10 1.64333 -0.00036 0.00000 -0.03429 -0.03531 1.60802 A11 2.09390 0.00032 0.00000 0.01372 0.01317 2.10707 A12 2.09090 -0.00038 0.00000 -0.00683 -0.00599 2.08491 A13 1.71463 -0.00010 0.00000 -0.01660 -0.01435 1.70028 A14 1.71029 0.00050 0.00000 0.04357 0.04193 1.75222 A15 2.02667 0.00005 0.00000 -0.00350 -0.00355 2.02311 A16 2.08061 -0.00058 0.00000 -0.01280 -0.01324 2.06737 A17 2.09441 -0.00143 0.00000 -0.04177 -0.04174 2.05266 A18 2.08223 0.00200 0.00000 0.05011 0.05015 2.13238 A19 1.59782 -0.00037 0.00000 -0.05052 -0.04754 1.55027 A20 1.87902 0.00006 0.00000 0.01135 0.00580 1.88482 A21 1.67480 0.00019 0.00000 0.05492 0.05678 1.73158 A22 2.20689 0.00011 0.00000 0.01448 0.01433 2.22121 A23 2.08347 0.00018 0.00000 -0.00811 -0.00812 2.07534 A24 1.88461 -0.00020 0.00000 -0.01004 -0.00947 1.87513 A25 1.87037 -0.00028 0.00000 -0.01140 -0.01716 1.85321 A26 1.56794 0.00022 0.00000 0.04691 0.04912 1.61706 A27 1.68293 0.00025 0.00000 -0.07671 -0.07389 1.60904 A28 2.21361 -0.00013 0.00000 -0.00652 -0.00648 2.20712 A29 1.88506 0.00012 0.00000 0.01027 0.00971 1.89478 A30 2.09261 -0.00008 0.00000 0.01040 0.01071 2.10332 A31 1.94535 -0.00012 0.00000 0.00239 0.00262 1.94797 A32 1.85079 0.00030 0.00000 -0.01546 -0.01521 1.83558 A33 1.96217 -0.00015 0.00000 0.01541 0.01477 1.97695 A34 1.85076 0.00014 0.00000 0.00895 0.00883 1.85959 A35 1.95252 0.00007 0.00000 -0.00435 -0.00512 1.94740 A36 1.89508 -0.00022 0.00000 -0.00840 -0.00720 1.88788 A37 1.96821 -0.00002 0.00000 -0.01563 -0.01586 1.95235 A38 1.94693 0.00000 0.00000 -0.00542 -0.00535 1.94158 A39 1.84488 0.00011 0.00000 0.01753 0.01761 1.86249 A40 1.94977 -0.00011 0.00000 0.00255 0.00150 1.95127 A41 1.89260 -0.00003 0.00000 0.00815 0.00931 1.90191 A42 1.85379 0.00007 0.00000 -0.00514 -0.00517 1.84862 A43 1.86281 -0.00017 0.00000 -0.00619 -0.00603 1.85678 A44 2.28728 0.00028 0.00000 0.01370 0.01363 2.30091 A45 2.13298 -0.00011 0.00000 -0.00748 -0.00758 2.12539 A46 1.86046 0.00039 0.00000 0.01138 0.01101 1.87146 A47 2.28587 0.00050 0.00000 0.00336 0.00357 2.28943 A48 2.13667 -0.00089 0.00000 -0.01473 -0.01457 2.12209 A49 1.92349 -0.00013 0.00000 -0.00278 -0.00276 1.92073 D1 -1.18103 -0.00021 0.00000 0.01763 0.02012 -1.16091 D2 -2.96896 0.00010 0.00000 -0.00187 -0.00095 -2.96991 D3 0.61912 0.00002 0.00000 -0.01107 -0.01078 0.60834 D4 1.70081 0.00028 0.00000 0.03176 0.03317 1.73399 D5 -0.08711 0.00058 0.00000 0.01226 0.01210 -0.07501 D6 -2.78222 0.00051 0.00000 0.00306 0.00228 -2.77995 D7 -0.00845 0.00008 0.00000 0.00880 0.00861 0.00016 D8 2.88879 0.00030 0.00000 -0.00476 -0.00503 2.88376 D9 -2.89636 0.00023 0.00000 0.00767 0.00795 -2.88841 D10 0.00088 0.00045 0.00000 -0.00590 -0.00568 -0.00481 D11 -1.22776 0.00025 0.00000 -0.14913 -0.14981 -1.37758 D12 1.02751 0.00022 0.00000 -0.15187 -0.15258 0.87493 D13 2.96544 0.00009 0.00000 -0.13907 -0.13871 2.82673 D14 0.88950 0.00000 0.00000 -0.15175 -0.15217 0.73733 D15 -3.13841 -0.00002 0.00000 -0.15450 -0.15494 2.98983 D16 -1.20048 -0.00015 0.00000 -0.14169 -0.14107 -1.34155 D17 2.94987 -0.00003 0.00000 -0.15984 -0.16037 2.78949 D18 -1.07804 -0.00006 0.00000 -0.16259 -0.16314 -1.24119 D19 0.85989 -0.00018 0.00000 -0.14978 -0.14927 0.71062 D20 -0.58510 -0.00006 0.00000 0.01737 0.01686 -0.56824 D21 -2.79586 0.00010 0.00000 0.03094 0.03159 -2.76427 D22 1.47990 -0.00004 0.00000 0.02976 0.03040 1.51030 D23 1.16805 0.00001 0.00000 0.01869 0.01566 1.18371 D24 -1.04271 0.00018 0.00000 0.03226 0.03039 -1.01232 D25 -3.05014 0.00004 0.00000 0.03108 0.02921 -3.02094 D26 2.98465 -0.00009 0.00000 0.01028 0.00910 2.99375 D27 0.77390 0.00007 0.00000 0.02385 0.02382 0.79772 D28 -1.23354 -0.00007 0.00000 0.02267 0.02264 -1.21090 D29 1.17024 0.00024 0.00000 0.03307 0.03045 1.20069 D30 -1.72872 0.00051 0.00000 0.05946 0.05821 -1.67052 D31 2.95036 -0.00003 0.00000 -0.00441 -0.00556 2.94480 D32 0.05140 0.00023 0.00000 0.02198 0.02219 0.07360 D33 -0.60423 -0.00005 0.00000 0.00405 0.00369 -0.60053 D34 2.78000 0.00021 0.00000 0.03045 0.03145 2.81145 D35 -0.99041 0.00028 0.00000 -0.15686 -0.15564 -1.14605 D36 1.25745 0.00016 0.00000 -0.14817 -0.14747 1.10998 D37 -2.92986 0.00012 0.00000 -0.13642 -0.13691 -3.06676 D38 -3.10413 0.00005 0.00000 -0.16076 -0.16011 3.01895 D39 -0.85627 -0.00007 0.00000 -0.15207 -0.15194 -1.00821 D40 1.23961 -0.00011 0.00000 -0.14031 -0.14137 1.09824 D41 1.11949 -0.00010 0.00000 -0.16360 -0.16288 0.95661 D42 -2.91583 -0.00022 0.00000 -0.15492 -0.15471 -3.07054 D43 -0.81995 -0.00026 0.00000 -0.14316 -0.14414 -0.96410 D44 2.77409 -0.00026 0.00000 0.01026 0.00966 2.78374 D45 -1.50268 0.00002 0.00000 0.01330 0.01278 -1.48990 D46 0.56572 -0.00015 0.00000 0.00193 0.00251 0.56823 D47 1.03779 -0.00005 0.00000 0.02592 0.02756 1.06536 D48 3.04421 0.00023 0.00000 0.02896 0.03069 3.07490 D49 -1.17057 0.00006 0.00000 0.01759 0.02042 -1.15015 D50 -0.76513 -0.00022 0.00000 0.02242 0.02238 -0.74275 D51 1.24129 0.00006 0.00000 0.02545 0.02550 1.26679 D52 -2.97349 -0.00010 0.00000 0.01408 0.01523 -2.95826 D53 -0.02019 0.00017 0.00000 0.16648 0.16548 0.14530 D54 -1.82057 0.00016 0.00000 0.11628 0.11725 -1.70332 D55 1.77606 0.00038 0.00000 0.07982 0.07993 1.85599 D56 1.82438 -0.00023 0.00000 0.11555 0.11352 1.93790 D57 0.02399 -0.00023 0.00000 0.06535 0.06529 0.08928 D58 -2.66256 -0.00001 0.00000 0.02889 0.02797 -2.63460 D59 -1.81061 0.00001 0.00000 0.10414 0.10294 -1.70767 D60 2.67219 0.00000 0.00000 0.05395 0.05471 2.72690 D61 -0.01436 0.00022 0.00000 0.01749 0.01739 0.00302 D62 -1.84962 -0.00024 0.00000 -0.05508 -0.05097 -1.90060 D63 1.27076 -0.00014 0.00000 -0.05470 -0.05118 1.21958 D64 2.77272 0.00005 0.00000 -0.02687 -0.02679 2.74594 D65 -0.39008 0.00015 0.00000 -0.02649 -0.02700 -0.41708 D66 0.08361 -0.00015 0.00000 -0.02397 -0.02476 0.05885 D67 -3.07919 -0.00005 0.00000 -0.02360 -0.02497 -3.10417 D68 1.86709 -0.00030 0.00000 -0.04313 -0.04709 1.81999 D69 -1.25811 -0.00013 0.00000 -0.04526 -0.04852 -1.30663 D70 -0.06008 -0.00013 0.00000 -0.00349 -0.00279 -0.06287 D71 3.09792 0.00005 0.00000 -0.00561 -0.00422 3.09369 D72 -2.78383 0.00009 0.00000 -0.03175 -0.03222 -2.81605 D73 0.37416 0.00027 0.00000 -0.03388 -0.03364 0.34052 D74 0.01075 -0.00017 0.00000 -0.01207 -0.01211 -0.00137 D75 2.21999 -0.00028 0.00000 -0.02994 -0.03065 2.18934 D76 -2.02610 -0.00028 0.00000 -0.02973 -0.03035 -2.05646 D77 -2.19375 0.00004 0.00000 -0.02413 -0.02342 -2.21717 D78 0.01549 -0.00006 0.00000 -0.04200 -0.04196 -0.02647 D79 2.05258 -0.00006 0.00000 -0.04179 -0.04166 2.01092 D80 2.05293 -0.00003 0.00000 -0.02737 -0.02684 2.02609 D81 -2.02102 -0.00014 0.00000 -0.04524 -0.04537 -2.06639 D82 0.01607 -0.00014 0.00000 -0.04503 -0.04508 -0.02900 D83 0.11540 0.00003 0.00000 -0.01254 -0.01376 0.10164 D84 -3.04081 -0.00013 0.00000 -0.01040 -0.01227 -3.05308 D85 -0.12385 0.00009 0.00000 0.02203 0.02335 -0.10050 D86 3.03671 -0.00002 0.00000 0.02146 0.02331 3.06002 Item Value Threshold Converged? Maximum Force 0.004062 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.337407 0.001800 NO RMS Displacement 0.093719 0.001200 NO Predicted change in Energy=-1.620176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115574 0.082695 -0.159364 2 6 0 0.179719 -0.181824 0.167345 3 6 0 -0.690659 2.400429 0.177081 4 6 0 -1.572487 1.405145 -0.157311 5 1 0 -1.688679 -0.694564 -0.629932 6 1 0 -2.506230 1.609108 -0.643719 7 6 0 1.067890 0.844573 -1.645579 8 1 0 0.822601 -0.013964 -2.224533 9 6 0 0.513184 2.094481 -1.738574 10 1 0 -0.303333 2.378267 -2.355557 11 1 0 -0.942389 3.432262 0.019337 12 1 0 0.574893 -1.169140 0.014446 13 6 0 0.381642 2.129940 1.221190 14 1 0 1.200902 2.828697 1.140133 15 1 0 -0.096234 2.323507 2.175662 16 6 0 0.884439 0.654233 1.219717 17 1 0 1.956516 0.596273 1.111691 18 1 0 0.657415 0.203449 2.179632 19 6 0 1.526504 3.091121 -1.328363 20 6 0 2.463534 1.011557 -1.164412 21 8 0 2.653920 2.363289 -0.917167 22 8 0 1.501659 4.283093 -1.294244 23 8 0 3.324366 0.216082 -0.970078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361797 0.000000 3 C 2.380261 2.725011 0.000000 4 C 1.399160 2.386231 1.371142 0.000000 5 H 1.074251 2.095105 3.350566 2.155376 0.000000 6 H 2.120958 3.328601 2.143875 1.072413 2.444480 7 C 2.748965 2.264737 2.972419 3.082333 3.316498 8 H 2.833864 2.482449 3.726527 3.467524 3.051638 9 C 3.032168 2.987523 2.283107 2.706585 3.722373 10 H 3.279123 3.626629 2.562180 2.718456 3.786720 11 H 3.358798 3.787169 1.073745 2.130125 4.243723 12 H 2.110682 1.074399 3.790765 3.356737 2.400876 13 C 2.887698 2.548650 1.520907 2.498843 3.961150 14 H 3.820377 3.324510 2.165383 3.376618 4.888371 15 H 3.393028 3.222758 2.086525 2.909549 4.417691 16 C 2.495711 1.517600 2.572397 2.914886 3.444037 17 H 3.364086 2.157367 3.337066 3.836470 4.241104 18 H 2.937511 2.103788 3.264083 3.446425 3.768851 19 C 4.171063 3.842284 2.767532 3.717207 5.015638 20 C 3.831830 2.900612 3.698311 4.178353 4.520774 21 O 4.470398 3.711528 3.519228 4.399766 5.318941 22 O 5.077520 4.880498 3.242759 4.361832 5.949508 23 O 4.515320 3.367620 4.712512 5.104276 5.106427 6 7 8 9 10 6 H 0.000000 7 C 3.789799 0.000000 8 H 4.026718 1.064162 0.000000 9 C 3.248255 1.370627 2.185735 0.000000 10 H 2.893916 2.176359 2.647199 1.062027 0.000000 11 H 2.491813 3.675500 4.475110 2.645487 2.675709 12 H 4.200615 2.655893 2.531564 3.705147 4.355719 13 C 3.476918 3.215816 4.082129 2.962899 3.650202 14 H 4.290962 3.422664 4.420951 3.049423 3.832161 15 H 3.777216 4.259614 5.066532 3.968009 4.536280 16 C 3.985075 2.877465 3.509012 3.311138 4.143148 17 H 4.901367 2.907550 3.576107 3.528717 4.506021 18 H 4.467196 3.900227 4.412620 4.353062 5.120626 19 C 4.350638 2.314721 3.307591 1.479319 2.216212 20 C 5.032569 1.485674 2.206402 2.303530 3.307911 21 O 5.222137 2.313563 3.273266 2.308619 3.288546 22 O 4.861744 3.483535 4.448737 2.442240 2.830679 23 O 6.003572 2.437823 2.808096 3.467234 4.444636 11 12 13 14 15 11 H 0.000000 12 H 4.845107 0.000000 13 C 2.212137 3.518168 0.000000 14 H 2.492824 4.200209 1.079823 0.000000 15 H 2.568084 4.161712 1.084828 1.734964 0.000000 16 C 3.534919 2.207529 1.559012 2.198812 2.159173 17 H 4.199966 2.495899 2.200988 2.357005 2.886027 18 H 4.201366 2.564925 2.169339 2.875389 2.250033 19 C 2.833391 4.567114 2.955470 2.503668 3.937094 20 C 4.342969 3.116426 3.357998 3.194865 4.407916 21 O 3.866934 4.203369 3.128940 2.561317 4.138903 22 O 2.902203 5.683169 3.495414 2.851651 4.293425 23 O 5.433962 3.232294 4.138131 3.973392 5.102688 16 17 18 19 20 16 C 0.000000 17 H 1.079063 0.000000 18 H 1.084520 1.726983 0.000000 19 C 3.583767 3.516112 4.626014 0.000000 20 C 2.881891 2.368580 3.885580 2.286808 0.000000 21 O 3.258559 2.779385 4.270960 1.403527 1.387283 22 O 4.457532 4.425840 5.424396 1.192719 3.412478 23 O 3.307631 2.519786 4.127161 3.409769 1.188099 21 22 23 21 O 0.000000 22 O 2.270582 0.000000 23 O 2.250066 4.468549 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 2.350009 0.440457 -0.722952 2 6 0 1.516469 1.286606 -0.056817 3 6 0 1.224458 -1.401750 0.279569 4 6 0 2.208495 -0.941609 -0.557073 5 1 0 2.938342 0.838450 -1.528856 6 1 0 2.702660 -1.580067 -1.262936 7 6 0 -0.353696 0.658788 -1.169184 8 1 0 -0.047979 1.270936 -1.984201 9 6 0 -0.424397 -0.709701 -1.139911 10 1 0 -0.111225 -1.374374 -1.906745 11 1 0 0.963060 -2.443019 0.298550 12 1 0 1.516252 2.332955 -0.300718 13 6 0 0.867623 -0.604036 1.524350 14 1 0 -0.116288 -0.857011 1.890328 15 1 0 1.572306 -0.929871 2.282047 16 6 0 1.031703 0.935034 1.337639 17 1 0 0.125461 1.467241 1.582299 18 1 0 1.784635 1.295872 2.029790 19 6 0 -1.486882 -1.106153 -0.189998 20 6 0 -1.377182 1.177745 -0.225581 21 8 0 -1.965550 0.080606 0.386517 22 8 0 -1.920951 -2.173582 0.117830 23 8 0 -1.696854 2.288801 0.048178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022495 0.9029728 0.6890651 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7035535902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998391 0.042836 -0.000516 0.037153 Ang= 6.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602252307 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0019 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 -0.000986920 -0.004936726 -0.000886388 2 6 0.006157239 -0.002598297 0.006659020 3 6 -0.006258388 -0.002844667 -0.001077428 4 6 0.002271892 -0.001977852 -0.000638059 5 1 -0.003077052 0.003292246 -0.000400603 6 1 0.000030294 0.004984824 0.001020418 7 6 0.004295944 0.001698809 -0.004376297 8 1 -0.001824863 0.000845083 0.000395247 9 6 0.001966867 -0.001512354 0.002222876 10 1 -0.000654210 0.001406023 0.000272688 11 1 -0.000773628 -0.000192118 -0.000061327 12 1 0.000450065 0.000396661 -0.000697528 13 6 -0.000425162 0.001023710 0.000628550 14 1 -0.000190406 -0.000607623 -0.000570523 15 1 0.000680527 0.000942464 0.000200237 16 6 0.000574783 0.001268506 -0.001496882 17 1 -0.000649214 -0.000365097 0.000499625 18 1 -0.001434108 0.000280145 -0.000067353 19 6 0.005967596 0.002428302 0.000522090 20 6 -0.003305481 0.000966977 -0.000585817 21 8 -0.005642254 0.006706976 -0.001012734 22 8 -0.001611569 -0.003990348 -0.000448382 23 8 0.004438050 -0.007215642 -0.000101429 ------------------------------------------------------------------- Cartesian Forces: Max 0.007215642 RMS 0.002724937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008030117 RMS 0.001492661 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04578 -0.00421 0.00249 0.00845 0.01320 Eigenvalues --- 0.01455 0.01742 0.01848 0.02212 0.02374 Eigenvalues --- 0.02729 0.02971 0.03089 0.03403 0.03552 Eigenvalues --- 0.03844 0.04320 0.04705 0.04766 0.04918 Eigenvalues --- 0.05285 0.05477 0.05545 0.05947 0.06894 Eigenvalues --- 0.08141 0.09252 0.09678 0.09781 0.10226 Eigenvalues --- 0.11198 0.11826 0.12073 0.12872 0.13459 Eigenvalues --- 0.14944 0.17303 0.17364 0.20962 0.21416 Eigenvalues --- 0.24057 0.25765 0.27411 0.28116 0.29024 Eigenvalues --- 0.29483 0.29708 0.29988 0.30051 0.30074 Eigenvalues --- 0.30187 0.30326 0.30738 0.30883 0.31366 Eigenvalues --- 0.33338 0.35404 0.36682 0.40670 0.42773 Eigenvalues --- 0.71349 0.80775 0.98574 Eigenvectors required to have negative eigenvalues: R4 R8 D33 D58 D60 1 0.58266 0.57247 0.13877 -0.13198 0.12951 R2 D3 D46 D73 D20 1 0.12777 -0.12610 -0.12522 -0.12427 0.12230 RFO step: Lambda0=1.661571448D-04 Lambda=-4.22732860D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05787070 RMS(Int)= 0.00244656 Iteration 2 RMS(Cart)= 0.00278197 RMS(Int)= 0.00067720 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00067719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57342 0.00598 0.00000 0.00177 0.00146 2.57488 R2 2.64403 0.00131 0.00000 0.00408 0.00347 2.64750 R3 2.03004 -0.00056 0.00000 -0.00052 -0.00052 2.02952 R4 4.27973 0.00353 0.00000 0.04885 0.04888 4.32861 R5 2.03032 -0.00010 0.00000 -0.00021 -0.00021 2.03011 R6 2.86785 -0.00051 0.00000 -0.00222 -0.00178 2.86607 R7 2.59108 -0.00463 0.00000 0.01223 0.01196 2.60305 R8 4.31445 0.00138 0.00000 -0.08283 -0.08284 4.23160 R9 2.02908 0.00001 0.00000 0.00164 0.00164 2.03073 R10 2.87410 0.00013 0.00000 -0.00180 -0.00180 2.87230 R11 2.02657 0.00046 0.00000 0.00051 0.00051 2.02707 R12 2.01097 -0.00048 0.00000 -0.00146 -0.00146 2.00952 R13 2.59011 0.00004 0.00000 0.00849 0.00909 2.59920 R14 2.80752 -0.00089 0.00000 -0.00998 -0.00986 2.79766 R15 2.00694 0.00072 0.00000 0.00457 0.00457 2.01151 R16 2.79551 -0.00006 0.00000 -0.00266 -0.00245 2.79306 R17 2.04057 -0.00049 0.00000 -0.00333 -0.00333 2.03724 R18 2.05003 0.00004 0.00000 0.00031 0.00031 2.05034 R19 2.94611 0.00056 0.00000 -0.00477 -0.00422 2.94188 R20 2.03913 -0.00068 0.00000 0.00252 0.00252 2.04165 R21 2.04944 0.00012 0.00000 0.00131 0.00131 2.05076 R22 2.65228 -0.00418 0.00000 0.01063 0.01020 2.66248 R23 2.25391 -0.00397 0.00000 -0.00212 -0.00212 2.25179 R24 2.62159 0.00493 0.00000 0.00473 0.00427 2.62586 R25 2.24518 0.00803 0.00000 0.00744 0.00744 2.25262 A1 2.08731 -0.00169 0.00000 -0.00872 -0.00956 2.07776 A2 2.06234 0.00516 0.00000 0.02472 0.02508 2.08742 A3 2.10632 -0.00351 0.00000 -0.01165 -0.01132 2.09500 A4 1.66387 -0.00028 0.00000 -0.02176 -0.02104 1.64284 A5 2.08772 0.00016 0.00000 0.01105 0.01077 2.09849 A6 2.09560 -0.00097 0.00000 -0.01230 -0.01289 2.08271 A7 1.72977 -0.00015 0.00000 -0.00535 -0.00508 1.72469 A8 1.69443 -0.00010 0.00000 0.01841 0.01715 1.71158 A9 2.01988 0.00102 0.00000 0.00508 0.00599 2.02588 A10 1.60802 0.00076 0.00000 0.02942 0.03030 1.63832 A11 2.10707 -0.00071 0.00000 -0.01775 -0.01871 2.08836 A12 2.08491 0.00068 0.00000 0.01518 0.01457 2.09948 A13 1.70028 0.00012 0.00000 0.03113 0.03152 1.73180 A14 1.75222 -0.00066 0.00000 -0.03570 -0.03693 1.71529 A15 2.02311 -0.00007 0.00000 -0.00758 -0.00624 2.01688 A16 2.06737 0.00157 0.00000 0.00682 0.00610 2.07347 A17 2.05266 0.00402 0.00000 0.01438 0.01477 2.06744 A18 2.13238 -0.00552 0.00000 -0.01774 -0.01748 2.11490 A19 1.55027 0.00032 0.00000 -0.02750 -0.02694 1.52333 A20 1.88482 -0.00077 0.00000 -0.00212 -0.00259 1.88223 A21 1.73158 0.00017 0.00000 -0.01928 -0.01926 1.71232 A22 2.22121 -0.00054 0.00000 -0.00611 -0.00630 2.21491 A23 2.07534 0.00004 0.00000 0.02464 0.02381 2.09915 A24 1.87513 0.00064 0.00000 0.00717 0.00675 1.88189 A25 1.85321 0.00091 0.00000 0.00696 0.00604 1.85925 A26 1.61706 -0.00134 0.00000 0.02197 0.02278 1.63984 A27 1.60904 0.00080 0.00000 0.05852 0.05925 1.66829 A28 2.20712 0.00041 0.00000 -0.00792 -0.00831 2.19881 A29 1.89478 0.00015 0.00000 -0.00595 -0.00752 1.88726 A30 2.10332 -0.00067 0.00000 -0.02219 -0.02443 2.07890 A31 1.94797 0.00012 0.00000 -0.00051 0.00052 1.94849 A32 1.83558 -0.00015 0.00000 0.02027 0.02121 1.85679 A33 1.97695 0.00010 0.00000 -0.00837 -0.01184 1.96510 A34 1.85959 -0.00013 0.00000 -0.01036 -0.01085 1.84874 A35 1.94740 -0.00020 0.00000 -0.00934 -0.00852 1.93888 A36 1.88788 0.00026 0.00000 0.01049 0.01164 1.89952 A37 1.95235 0.00041 0.00000 0.01334 0.01028 1.96263 A38 1.94158 -0.00037 0.00000 -0.00153 -0.00052 1.94106 A39 1.86249 -0.00006 0.00000 -0.01835 -0.01747 1.84502 A40 1.95127 0.00017 0.00000 -0.00170 -0.00086 1.95041 A41 1.90191 -0.00050 0.00000 -0.00455 -0.00358 1.89833 A42 1.84862 0.00032 0.00000 0.01168 0.01120 1.85981 A43 1.85678 0.00034 0.00000 -0.00034 -0.00021 1.85657 A44 2.30091 -0.00209 0.00000 0.00508 0.00502 2.30593 A45 2.12539 0.00175 0.00000 -0.00474 -0.00481 2.12059 A46 1.87146 -0.00200 0.00000 -0.00128 -0.00125 1.87022 A47 2.28943 -0.00193 0.00000 0.01094 0.01093 2.30036 A48 2.12209 0.00393 0.00000 -0.00960 -0.00963 2.11247 A49 1.92073 0.00084 0.00000 -0.00288 -0.00344 1.91729 D1 -1.16091 0.00011 0.00000 -0.01686 -0.01670 -1.17761 D2 -2.96991 0.00041 0.00000 0.00005 -0.00025 -2.97016 D3 0.60834 -0.00039 0.00000 -0.01110 -0.01185 0.59649 D4 1.73399 -0.00056 0.00000 0.00086 0.00134 1.73533 D5 -0.07501 -0.00025 0.00000 0.01778 0.01779 -0.05722 D6 -2.77995 -0.00105 0.00000 0.00662 0.00620 -2.77375 D7 0.00016 0.00001 0.00000 0.05360 0.05344 0.05359 D8 2.88376 -0.00053 0.00000 0.06505 0.06525 2.94901 D9 -2.88841 -0.00056 0.00000 0.03019 0.03007 -2.85834 D10 -0.00481 -0.00111 0.00000 0.04164 0.04189 0.03708 D11 -1.37758 0.00044 0.00000 0.05039 0.05044 -1.32714 D12 0.87493 -0.00020 0.00000 0.03226 0.03271 0.90764 D13 2.82673 0.00033 0.00000 0.03146 0.03144 2.85817 D14 0.73733 0.00051 0.00000 0.05540 0.05562 0.79295 D15 2.98983 -0.00014 0.00000 0.03727 0.03789 3.02772 D16 -1.34155 0.00040 0.00000 0.03647 0.03662 -1.30493 D17 2.78949 0.00151 0.00000 0.06399 0.06492 2.85442 D18 -1.24119 0.00087 0.00000 0.04586 0.04720 -1.19399 D19 0.71062 0.00140 0.00000 0.04506 0.04592 0.75654 D20 -0.56824 0.00042 0.00000 -0.09777 -0.09788 -0.66612 D21 -2.76427 0.00017 0.00000 -0.10458 -0.10430 -2.86857 D22 1.51030 0.00001 0.00000 -0.10723 -0.10743 1.40287 D23 1.18371 -0.00019 0.00000 -0.11502 -0.11529 1.06842 D24 -1.01232 -0.00045 0.00000 -0.12183 -0.12171 -1.13403 D25 -3.02094 -0.00060 0.00000 -0.12449 -0.12484 3.13741 D26 2.99375 -0.00017 0.00000 -0.11017 -0.11041 2.88334 D27 0.79772 -0.00042 0.00000 -0.11698 -0.11683 0.68089 D28 -1.21090 -0.00057 0.00000 -0.11964 -0.11996 -1.33085 D29 1.20069 -0.00024 0.00000 -0.02012 -0.02015 1.18054 D30 -1.67052 -0.00122 0.00000 -0.03732 -0.03743 -1.70794 D31 2.94480 0.00026 0.00000 0.03179 0.03183 2.97663 D32 0.07360 -0.00071 0.00000 0.01458 0.01455 0.08815 D33 -0.60053 -0.00005 0.00000 0.00142 0.00213 -0.59840 D34 2.81145 -0.00102 0.00000 -0.01579 -0.01515 2.79630 D35 -1.14605 -0.00027 0.00000 0.03117 0.03108 -1.11498 D36 1.10998 -0.00011 0.00000 0.03373 0.03365 1.14362 D37 -3.06676 -0.00082 0.00000 0.01752 0.01787 -3.04889 D38 3.01895 0.00030 0.00000 0.04022 0.03935 3.05829 D39 -1.00821 0.00046 0.00000 0.04278 0.04192 -0.96629 D40 1.09824 -0.00025 0.00000 0.02657 0.02615 1.12438 D41 0.95661 0.00050 0.00000 0.04829 0.04689 1.00350 D42 -3.07054 0.00066 0.00000 0.05085 0.04946 -3.02108 D43 -0.96410 -0.00005 0.00000 0.03464 0.03368 -0.93041 D44 2.78374 0.00018 0.00000 -0.12840 -0.12867 2.65507 D45 -1.48990 0.00000 0.00000 -0.12942 -0.12918 -1.61908 D46 0.56823 0.00027 0.00000 -0.10839 -0.10806 0.46017 D47 1.06536 -0.00051 0.00000 -0.14584 -0.14579 0.91957 D48 3.07490 -0.00069 0.00000 -0.14686 -0.14629 2.92861 D49 -1.15015 -0.00041 0.00000 -0.12583 -0.12518 -1.27533 D50 -0.74275 -0.00027 0.00000 -0.15999 -0.16028 -0.90303 D51 1.26679 -0.00045 0.00000 -0.16100 -0.16079 1.10600 D52 -2.95826 -0.00017 0.00000 -0.13998 -0.13967 -3.09793 D53 0.14530 -0.00075 0.00000 -0.02442 -0.02488 0.12042 D54 -1.70332 0.00007 0.00000 -0.05583 -0.05633 -1.75966 D55 1.85599 0.00053 0.00000 0.04106 0.04068 1.89667 D56 1.93790 -0.00125 0.00000 -0.06655 -0.06631 1.87159 D57 0.08928 -0.00043 0.00000 -0.09796 -0.09776 -0.00849 D58 -2.63460 0.00003 0.00000 -0.00107 -0.00075 -2.63534 D59 -1.70767 -0.00089 0.00000 -0.00477 -0.00486 -1.71252 D60 2.72690 -0.00007 0.00000 -0.03618 -0.03631 2.69059 D61 0.00302 0.00039 0.00000 0.06071 0.06070 0.06373 D62 -1.90060 0.00024 0.00000 -0.02581 -0.02533 -1.92592 D63 1.21958 0.00062 0.00000 -0.02267 -0.02239 1.19719 D64 2.74594 -0.00024 0.00000 0.01205 0.01285 2.75879 D65 -0.41708 0.00015 0.00000 0.01519 0.01580 -0.40128 D66 0.05885 -0.00034 0.00000 -0.03377 -0.03397 0.02488 D67 -3.10417 0.00005 0.00000 -0.03063 -0.03102 -3.13519 D68 1.81999 0.00074 0.00000 -0.03836 -0.03860 1.78139 D69 -1.30663 0.00100 0.00000 -0.03891 -0.03904 -1.34566 D70 -0.06287 -0.00055 0.00000 -0.06626 -0.06579 -0.12866 D71 3.09369 -0.00029 0.00000 -0.06681 -0.06623 3.02747 D72 -2.81605 -0.00041 0.00000 0.02011 0.01926 -2.79679 D73 0.34052 -0.00015 0.00000 0.01956 0.01882 0.35934 D74 -0.00137 0.00035 0.00000 0.14172 0.14169 0.14033 D75 2.18934 0.00031 0.00000 0.14873 0.14838 2.33772 D76 -2.05646 0.00049 0.00000 0.15923 0.15938 -1.89707 D77 -2.21717 0.00028 0.00000 0.15707 0.15741 -2.05977 D78 -0.02647 0.00025 0.00000 0.16408 0.16410 0.13763 D79 2.01092 0.00042 0.00000 0.17458 0.17510 2.18602 D80 2.02609 0.00039 0.00000 0.16858 0.16842 2.19451 D81 -2.06639 0.00036 0.00000 0.17559 0.17511 -1.89128 D82 -0.02900 0.00053 0.00000 0.18610 0.18611 0.15711 D83 0.10164 0.00037 0.00000 0.04457 0.04435 0.14599 D84 -3.05308 0.00010 0.00000 0.04515 0.04483 -3.00825 D85 -0.10050 -0.00007 0.00000 -0.00842 -0.00806 -0.10855 D86 3.06002 -0.00034 0.00000 -0.01149 -0.01091 3.04911 Item Value Threshold Converged? Maximum Force 0.008030 0.000450 NO RMS Force 0.001493 0.000300 NO Maximum Displacement 0.291126 0.001800 NO RMS Displacement 0.057893 0.001200 NO Predicted change in Energy=-2.454331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099770 0.040744 -0.178360 2 6 0 0.194274 -0.204862 0.170525 3 6 0 -0.698135 2.371966 0.173482 4 6 0 -1.574223 1.358596 -0.147424 5 1 0 -1.671694 -0.725132 -0.668007 6 1 0 -2.528243 1.568882 -0.590448 7 6 0 1.064474 0.879567 -1.649810 8 1 0 0.785561 0.030200 -2.225644 9 6 0 0.502014 2.133658 -1.701931 10 1 0 -0.295964 2.435222 -2.338587 11 1 0 -1.002579 3.395635 0.054274 12 1 0 0.624257 -1.175353 0.005140 13 6 0 0.416530 2.132129 1.178598 14 1 0 1.264993 2.770232 0.991124 15 1 0 0.026445 2.431971 2.145622 16 6 0 0.845048 0.637246 1.251079 17 1 0 1.919801 0.527765 1.237858 18 1 0 0.503358 0.221407 2.193425 19 6 0 1.540431 3.119141 -1.334418 20 6 0 2.454169 1.026154 -1.160919 21 8 0 2.658790 2.376771 -0.906367 22 8 0 1.548734 4.310698 -1.338935 23 8 0 3.315327 0.226073 -0.962875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362568 0.000000 3 C 2.391589 2.726984 0.000000 4 C 1.400998 2.381821 1.377473 0.000000 5 H 1.073974 2.110842 3.353795 2.149984 0.000000 6 H 2.132032 3.337266 2.139586 1.072681 2.449938 7 C 2.748225 2.290601 2.942523 3.073980 3.320484 8 H 2.783156 2.479213 3.666200 3.413534 3.005805 9 C 3.044219 3.011556 2.239268 2.707023 3.737203 10 H 3.323584 3.675053 2.544845 2.755770 3.830314 11 H 3.364350 3.795991 1.074614 2.125320 4.236759 12 H 2.117742 1.074286 3.789529 3.358197 2.434587 13 C 2.917942 2.554826 1.519953 2.513918 3.991813 14 H 3.796038 3.266651 2.163568 3.369000 4.857409 15 H 3.519547 3.298797 2.101892 2.995385 4.557135 16 C 2.486247 1.516657 2.559664 2.886006 3.445715 17 H 3.370559 2.157171 3.374546 3.849350 4.254517 18 H 2.868453 2.090303 3.185696 3.330033 3.716798 19 C 4.217067 3.889214 2.800574 3.769555 5.053740 20 C 3.816666 2.897459 3.678160 4.167209 4.509181 21 O 4.484839 3.728050 3.526335 4.419397 5.332139 22 O 5.156938 4.950082 3.330842 4.459537 6.015055 23 O 4.488083 3.348324 4.690846 5.084808 5.085481 6 7 8 9 10 6 H 0.000000 7 C 3.808546 0.000000 8 H 4.002837 1.063391 0.000000 9 C 3.276709 1.375435 2.186140 0.000000 10 H 2.964727 2.178364 2.639428 1.064444 0.000000 11 H 2.465835 3.675216 4.440903 2.634510 2.673478 12 H 4.221825 2.674948 2.540822 3.725398 4.401831 13 C 3.481158 3.160480 4.017854 2.881798 3.601403 14 H 4.281735 3.254129 4.252673 2.870524 3.692668 15 H 3.841540 4.229984 5.045070 3.888293 4.495786 16 C 3.954524 2.919250 3.529822 3.328241 4.173766 17 H 4.920542 3.032157 3.678304 3.637495 4.619412 18 H 4.330848 3.939351 4.432197 4.339413 5.106763 19 C 4.417115 2.311212 3.302373 1.478023 2.201919 20 C 5.044247 1.480457 2.215811 2.308716 3.306903 21 O 5.259068 2.310015 3.279615 2.311646 3.284088 22 O 4.969862 3.479053 4.437494 2.442723 2.814183 23 O 6.007425 2.442391 2.834197 3.478479 4.451331 11 12 13 14 15 11 H 0.000000 12 H 4.852107 0.000000 13 C 2.207809 3.515621 0.000000 14 H 2.531936 4.117081 1.078060 0.000000 15 H 2.522156 4.236960 1.084992 1.726641 0.000000 16 C 3.529133 2.210572 1.556778 2.189420 2.165954 17 H 4.262142 2.469543 2.199391 2.349109 2.834579 18 H 4.113336 2.598875 2.165241 2.919268 2.261929 19 C 2.910638 4.590912 2.924483 2.367647 3.856817 20 C 4.363513 3.091101 3.293706 3.014505 4.336287 21 O 3.920017 4.193776 3.071589 2.387039 4.030748 22 O 3.047551 5.723456 3.516536 2.807618 4.241358 23 O 5.452066 3.184794 4.077006 3.807194 5.034430 16 17 18 19 20 16 C 0.000000 17 H 1.080396 0.000000 18 H 1.085215 1.735879 0.000000 19 C 3.650775 3.670934 4.681673 0.000000 20 C 2.925449 2.507603 3.962942 2.290331 0.000000 21 O 3.312126 2.926197 4.347435 1.408924 1.389544 22 O 4.549461 4.592182 5.503878 1.191595 3.411705 23 O 3.342594 2.623306 4.227224 3.414402 1.192033 21 22 23 21 O 0.000000 22 O 2.271434 0.000000 23 O 2.249385 4.466143 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 2.377201 0.341584 -0.737650 2 6 0 1.591435 1.225007 -0.060356 3 6 0 1.162934 -1.445499 0.287821 4 6 0 2.184368 -1.031723 -0.538552 5 1 0 2.977332 0.686668 -1.558733 6 1 0 2.675759 -1.718091 -1.200428 7 6 0 -0.320402 0.632946 -1.174445 8 1 0 0.047563 1.193282 -1.999931 9 6 0 -0.448006 -0.734276 -1.095419 10 1 0 -0.200090 -1.430836 -1.861175 11 1 0 0.904089 -2.487520 0.332382 12 1 0 1.611443 2.269418 -0.311149 13 6 0 0.782808 -0.622629 1.507922 14 1 0 -0.254980 -0.754109 1.768539 15 1 0 1.351866 -1.026358 2.338815 16 6 0 1.132686 0.885530 1.344832 17 1 0 0.315935 1.521679 1.653841 18 1 0 1.970741 1.121543 1.992639 19 6 0 -1.568161 -1.039599 -0.180770 20 6 0 -1.300328 1.234201 -0.241712 21 8 0 -1.960912 0.187368 0.389637 22 8 0 -2.105532 -2.062289 0.111180 23 8 0 -1.554415 2.368804 0.021080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2103449 0.8936170 0.6833354 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8028775525 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 0.004826 0.001682 0.027452 Ang= 3.20 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602514767 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0020 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 -0.003616754 0.001722385 -0.000583591 2 6 0.005893541 -0.000549895 0.001433760 3 6 -0.006958026 -0.003309020 -0.001157217 4 6 0.004178544 -0.001302368 0.001335065 5 1 -0.001269544 0.001666001 0.000087270 6 1 0.000544883 0.003095216 0.000036570 7 6 -0.000306291 0.000161975 0.000366936 8 1 0.000523671 0.000846868 -0.000497759 9 6 0.000652003 -0.002730236 -0.002988071 10 1 -0.000735524 -0.000130116 0.001499962 11 1 0.000448850 -0.000148397 -0.001089475 12 1 -0.000270702 0.000292294 -0.000329740 13 6 0.000625470 0.000818008 0.001394929 14 1 -0.000736983 -0.000475473 0.000710604 15 1 -0.000613091 -0.001019606 -0.000220711 16 6 0.000062312 -0.000039559 0.000616638 17 1 -0.000553894 0.000368865 -0.000715304 18 1 0.000367763 0.000273585 0.000357716 19 6 0.009753795 0.001473417 0.003920342 20 6 0.004316172 -0.001181217 0.001437824 21 8 -0.007798408 0.007639533 -0.003988038 22 8 -0.002695977 -0.003214232 -0.000516636 23 8 -0.001811809 -0.004258029 -0.001111074 ------------------------------------------------------------------- Cartesian Forces: Max 0.009753795 RMS 0.002664774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006363958 RMS 0.001359239 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 28 30 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04567 -0.00086 0.00329 0.00820 0.01364 Eigenvalues --- 0.01437 0.01741 0.01850 0.02217 0.02371 Eigenvalues --- 0.02732 0.02978 0.03087 0.03404 0.03573 Eigenvalues --- 0.03853 0.04306 0.04714 0.04771 0.04923 Eigenvalues --- 0.05276 0.05491 0.05582 0.05971 0.06895 Eigenvalues --- 0.08175 0.09245 0.09688 0.09778 0.10229 Eigenvalues --- 0.11225 0.11816 0.12123 0.12877 0.13483 Eigenvalues --- 0.15009 0.17353 0.17957 0.20942 0.21614 Eigenvalues --- 0.24063 0.25856 0.27460 0.28270 0.29023 Eigenvalues --- 0.29519 0.29718 0.29990 0.30050 0.30081 Eigenvalues --- 0.30223 0.30331 0.30765 0.30887 0.31441 Eigenvalues --- 0.33382 0.35443 0.36631 0.40963 0.43043 Eigenvalues --- 0.71425 0.80909 0.98604 Eigenvectors required to have negative eigenvalues: R4 R8 D33 D58 D60 1 0.58379 0.57108 0.14042 -0.13197 0.12844 D46 R2 D3 D73 D20 1 -0.12811 0.12625 -0.12553 -0.12173 0.12099 RFO step: Lambda0=1.386570744D-05 Lambda=-1.70903951D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10523140 RMS(Int)= 0.00374061 Iteration 2 RMS(Cart)= 0.00496226 RMS(Int)= 0.00111915 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00111913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57488 0.00475 0.00000 0.01325 0.01339 2.58827 R2 2.64750 -0.00244 0.00000 0.00485 0.00508 2.65259 R3 2.02952 -0.00055 0.00000 -0.00142 -0.00142 2.02809 R4 4.32861 0.00066 0.00000 -0.11513 -0.11540 4.21321 R5 2.03011 -0.00032 0.00000 0.00044 0.00044 2.03055 R6 2.86607 0.00002 0.00000 0.00668 0.00732 2.87339 R7 2.60305 -0.00636 0.00000 -0.01118 -0.01109 2.59196 R8 4.23160 0.00170 0.00000 0.10730 0.10684 4.33845 R9 2.03073 -0.00015 0.00000 -0.00054 -0.00054 2.03019 R10 2.87230 0.00109 0.00000 -0.00508 -0.00497 2.86732 R11 2.02707 0.00011 0.00000 0.00072 0.00072 2.02780 R12 2.00952 -0.00054 0.00000 0.00161 0.00161 2.01113 R13 2.59920 -0.00137 0.00000 -0.00646 -0.00777 2.59142 R14 2.79766 -0.00018 0.00000 0.00728 0.00719 2.80485 R15 2.01151 -0.00038 0.00000 -0.00162 -0.00162 2.00988 R16 2.79306 0.00160 0.00000 0.00020 0.00024 2.79330 R17 2.03724 -0.00099 0.00000 0.00198 0.00198 2.03922 R18 2.05034 -0.00026 0.00000 0.00001 0.00001 2.05034 R19 2.94188 -0.00043 0.00000 0.00300 0.00399 2.94587 R20 2.04165 -0.00058 0.00000 -0.00102 -0.00102 2.04063 R21 2.05076 0.00009 0.00000 -0.00099 -0.00099 2.04977 R22 2.66248 -0.00629 0.00000 -0.00762 -0.00751 2.65497 R23 2.25179 -0.00323 0.00000 -0.00261 -0.00261 2.24917 R24 2.62586 0.00477 0.00000 -0.00184 -0.00181 2.62405 R25 2.25262 0.00136 0.00000 0.00031 0.00031 2.25293 A1 2.07776 -0.00076 0.00000 -0.00410 -0.00468 2.07308 A2 2.08742 0.00226 0.00000 0.01088 0.01097 2.09839 A3 2.09500 -0.00157 0.00000 -0.01208 -0.01205 2.08295 A4 1.64284 -0.00089 0.00000 0.00345 0.00316 1.64600 A5 2.09849 0.00057 0.00000 -0.00190 -0.00205 2.09644 A6 2.08271 -0.00106 0.00000 -0.00459 -0.00508 2.07763 A7 1.72469 -0.00061 0.00000 -0.02298 -0.02165 1.70304 A8 1.71158 0.00161 0.00000 0.03866 0.03713 1.74871 A9 2.02588 0.00045 0.00000 -0.00125 -0.00062 2.02526 A10 1.63832 -0.00030 0.00000 0.00524 0.00471 1.64302 A11 2.08836 -0.00051 0.00000 0.00970 0.00965 2.09801 A12 2.09948 0.00045 0.00000 -0.00689 -0.00745 2.09203 A13 1.73180 -0.00010 0.00000 -0.01665 -0.01524 1.71656 A14 1.71529 0.00048 0.00000 -0.01180 -0.01312 1.70217 A15 2.01688 0.00003 0.00000 0.00662 0.00714 2.02402 A16 2.07347 0.00155 0.00000 0.00407 0.00352 2.07699 A17 2.06744 0.00216 0.00000 0.01018 0.01026 2.07769 A18 2.11490 -0.00374 0.00000 -0.01565 -0.01534 2.09956 A19 1.52333 0.00054 0.00000 0.07812 0.08001 1.60334 A20 1.88223 -0.00071 0.00000 0.01445 0.00941 1.89163 A21 1.71232 0.00036 0.00000 -0.05207 -0.04984 1.66249 A22 2.21491 -0.00035 0.00000 -0.00665 -0.00787 2.20704 A23 2.09915 -0.00049 0.00000 -0.01818 -0.01778 2.08138 A24 1.88189 0.00071 0.00000 0.00124 0.00074 1.88263 A25 1.85925 0.00058 0.00000 0.00422 -0.00074 1.85851 A26 1.63984 -0.00137 0.00000 -0.08227 -0.08025 1.55959 A27 1.66829 0.00064 0.00000 0.01719 0.01991 1.68820 A28 2.19881 0.00036 0.00000 0.01485 0.01434 2.21315 A29 1.88726 -0.00011 0.00000 0.00144 0.00041 1.88767 A30 2.07890 -0.00010 0.00000 0.01997 0.01898 2.09787 A31 1.94849 0.00023 0.00000 -0.00763 -0.00703 1.94146 A32 1.85679 -0.00017 0.00000 -0.00196 -0.00148 1.85531 A33 1.96510 0.00015 0.00000 -0.00083 -0.00267 1.96244 A34 1.84874 0.00021 0.00000 0.00403 0.00377 1.85250 A35 1.93888 -0.00047 0.00000 0.01500 0.01523 1.95411 A36 1.89952 0.00006 0.00000 -0.00931 -0.00844 1.89108 A37 1.96263 -0.00071 0.00000 0.00754 0.00617 1.96880 A38 1.94106 0.00007 0.00000 0.00570 0.00617 1.94723 A39 1.84502 0.00057 0.00000 -0.00149 -0.00110 1.84392 A40 1.95041 0.00030 0.00000 0.00000 -0.00007 1.95033 A41 1.89833 -0.00018 0.00000 -0.01115 -0.01033 1.88800 A42 1.85981 -0.00001 0.00000 -0.00177 -0.00200 1.85781 A43 1.85657 0.00043 0.00000 0.00456 0.00401 1.86058 A44 2.30593 -0.00324 0.00000 -0.00421 -0.00393 2.30201 A45 2.12059 0.00282 0.00000 -0.00041 -0.00017 2.12042 A46 1.87022 -0.00223 0.00000 -0.00341 -0.00415 1.86606 A47 2.30036 -0.00402 0.00000 -0.00556 -0.00517 2.29519 A48 2.11247 0.00625 0.00000 0.00900 0.00935 2.12182 A49 1.91729 0.00127 0.00000 0.00172 0.00138 1.91867 D1 -1.17761 -0.00054 0.00000 -0.01923 -0.01726 -1.19487 D2 -2.97016 0.00060 0.00000 0.00605 0.00663 -2.96354 D3 0.59649 0.00060 0.00000 0.02688 0.02677 0.62326 D4 1.73533 -0.00110 0.00000 -0.04682 -0.04560 1.68973 D5 -0.05722 0.00004 0.00000 -0.02153 -0.02171 -0.07893 D6 -2.77375 0.00004 0.00000 -0.00070 -0.00156 -2.77531 D7 0.05359 -0.00031 0.00000 -0.05102 -0.05098 0.00262 D8 2.94901 -0.00096 0.00000 -0.05946 -0.06006 2.88896 D9 -2.85834 -0.00026 0.00000 -0.02639 -0.02596 -2.88430 D10 0.03708 -0.00091 0.00000 -0.03482 -0.03504 0.00204 D11 -1.32714 -0.00044 0.00000 0.10958 0.10849 -1.21865 D12 0.90764 -0.00075 0.00000 0.13427 0.13548 1.04312 D13 2.85817 -0.00003 0.00000 0.11869 0.11889 2.97706 D14 0.79295 -0.00017 0.00000 0.10428 0.10330 0.89625 D15 3.02772 -0.00048 0.00000 0.12897 0.13028 -3.12518 D16 -1.30493 0.00025 0.00000 0.11339 0.11370 -1.19123 D17 2.85442 0.00056 0.00000 0.10711 0.10630 2.96072 D18 -1.19399 0.00025 0.00000 0.13180 0.13329 -1.06070 D19 0.75654 0.00097 0.00000 0.11621 0.11670 0.87324 D20 -0.66612 0.00041 0.00000 0.05189 0.05176 -0.61436 D21 -2.86857 0.00051 0.00000 0.04145 0.04197 -2.82661 D22 1.40287 0.00016 0.00000 0.04156 0.04190 1.44477 D23 1.06842 0.00007 0.00000 0.07777 0.07627 1.14469 D24 -1.13403 0.00017 0.00000 0.06733 0.06648 -1.06755 D25 3.13741 -0.00018 0.00000 0.06744 0.06641 -3.07936 D26 2.88334 0.00036 0.00000 0.07198 0.07139 2.95473 D27 0.68089 0.00046 0.00000 0.06155 0.06159 0.74248 D28 -1.33085 0.00012 0.00000 0.06166 0.06153 -1.26932 D29 1.18054 0.00006 0.00000 -0.02063 -0.02258 1.15796 D30 -1.70794 -0.00015 0.00000 -0.01582 -0.01716 -1.72510 D31 2.97663 -0.00034 0.00000 -0.03499 -0.03565 2.94098 D32 0.08815 -0.00055 0.00000 -0.03019 -0.03023 0.05791 D33 -0.59840 -0.00041 0.00000 -0.00866 -0.00865 -0.60704 D34 2.79630 -0.00062 0.00000 -0.00385 -0.00323 2.79307 D35 -1.11498 -0.00051 0.00000 0.13653 0.13551 -0.97947 D36 1.14362 -0.00052 0.00000 0.11793 0.11835 1.26197 D37 -3.04889 -0.00075 0.00000 0.12798 0.12809 -2.92080 D38 3.05829 0.00010 0.00000 0.12828 0.12723 -3.09766 D39 -0.96629 0.00009 0.00000 0.10968 0.11006 -0.85623 D40 1.12438 -0.00014 0.00000 0.11973 0.11981 1.24419 D41 1.00350 -0.00003 0.00000 0.12860 0.12668 1.13018 D42 -3.02108 -0.00004 0.00000 0.11000 0.10952 -2.91156 D43 -0.93041 -0.00027 0.00000 0.12005 0.11926 -0.81115 D44 2.65507 0.00041 0.00000 0.09757 0.09693 2.75200 D45 -1.61908 0.00068 0.00000 0.09735 0.09699 -1.52209 D46 0.46017 0.00074 0.00000 0.08423 0.08426 0.54443 D47 0.91957 0.00036 0.00000 0.10032 0.10114 1.02071 D48 2.92861 0.00063 0.00000 0.10010 0.10120 3.02981 D49 -1.27533 0.00069 0.00000 0.08698 0.08846 -1.18686 D50 -0.90303 0.00021 0.00000 0.12379 0.12363 -0.77940 D51 1.10600 0.00048 0.00000 0.12357 0.12369 1.22969 D52 -3.09793 0.00054 0.00000 0.11045 0.11095 -2.98698 D53 0.12042 -0.00065 0.00000 -0.15181 -0.15232 -0.03189 D54 -1.75966 0.00049 0.00000 -0.05244 -0.05136 -1.81102 D55 1.89667 0.00025 0.00000 -0.13043 -0.13021 1.76646 D56 1.87159 -0.00068 0.00000 -0.03881 -0.04042 1.83117 D57 -0.00849 0.00047 0.00000 0.06056 0.06053 0.05205 D58 -2.63534 0.00023 0.00000 -0.01743 -0.01832 -2.65366 D59 -1.71252 -0.00106 0.00000 -0.09950 -0.10021 -1.81273 D60 2.69059 0.00008 0.00000 -0.00012 0.00075 2.69133 D61 0.06373 -0.00016 0.00000 -0.07811 -0.07810 -0.01438 D62 -1.92592 0.00007 0.00000 0.06844 0.07207 -1.85385 D63 1.19719 0.00042 0.00000 0.07085 0.07395 1.27114 D64 2.75879 -0.00070 0.00000 0.01063 0.01067 2.76946 D65 -0.40128 -0.00034 0.00000 0.01304 0.01255 -0.38873 D66 0.02488 -0.00036 0.00000 0.06351 0.06288 0.08776 D67 -3.13519 0.00000 0.00000 0.06593 0.06476 -3.07043 D68 1.78139 0.00112 0.00000 0.07628 0.07266 1.85405 D69 -1.34566 0.00085 0.00000 0.08139 0.07834 -1.26732 D70 -0.12866 0.00027 0.00000 0.06487 0.06567 -0.06299 D71 3.02747 0.00000 0.00000 0.06997 0.07135 3.09881 D72 -2.79679 -0.00012 0.00000 -0.00560 -0.00592 -2.80271 D73 0.35934 -0.00038 0.00000 -0.00050 -0.00025 0.35909 D74 0.14033 0.00003 0.00000 -0.09566 -0.09568 0.04465 D75 2.33772 -0.00020 0.00000 -0.08205 -0.08248 2.25524 D76 -1.89707 -0.00014 0.00000 -0.09120 -0.09136 -1.98844 D77 -2.05977 -0.00002 0.00000 -0.09675 -0.09634 -2.15611 D78 0.13763 -0.00025 0.00000 -0.08315 -0.08314 0.05449 D79 2.18602 -0.00019 0.00000 -0.09229 -0.09203 2.09399 D80 2.19451 -0.00004 0.00000 -0.10464 -0.10451 2.09000 D81 -1.89128 -0.00027 0.00000 -0.09103 -0.09131 -1.98259 D82 0.15711 -0.00021 0.00000 -0.10018 -0.10020 0.05691 D83 0.14599 -0.00045 0.00000 -0.02413 -0.02524 0.12075 D84 -3.00825 -0.00028 0.00000 -0.02861 -0.03023 -3.03849 D85 -0.10855 0.00041 0.00000 -0.02207 -0.02088 -0.12943 D86 3.04911 0.00022 0.00000 -0.02401 -0.02236 3.02675 Item Value Threshold Converged? Maximum Force 0.006364 0.000450 NO RMS Force 0.001359 0.000300 NO Maximum Displacement 0.385579 0.001800 NO RMS Displacement 0.105156 0.001200 NO Predicted change in Energy=-1.243088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058866 0.027092 -0.157584 2 6 0 0.261420 -0.146415 0.162874 3 6 0 -0.772559 2.378130 0.172945 4 6 0 -1.590872 1.326038 -0.150724 5 1 0 -1.608366 -0.763813 -0.631210 6 1 0 -2.540123 1.502671 -0.618899 7 6 0 1.014410 0.857658 -1.679857 8 1 0 0.681451 0.055492 -2.294901 9 6 0 0.542949 2.145310 -1.694128 10 1 0 -0.253220 2.525800 -2.287891 11 1 0 -1.099868 3.388047 0.008268 12 1 0 0.733141 -1.099323 0.007837 13 6 0 0.319803 2.194491 1.209906 14 1 0 1.100213 2.930064 1.090037 15 1 0 -0.137875 2.394536 2.173091 16 6 0 0.885436 0.741948 1.227502 17 1 0 1.963760 0.731804 1.170877 18 1 0 0.623544 0.288372 2.177362 19 6 0 1.632920 3.039830 -1.250596 20 6 0 2.432541 0.896761 -1.243491 21 8 0 2.714353 2.213097 -0.902881 22 8 0 1.696183 4.223642 -1.144807 23 8 0 3.253226 0.037477 -1.146328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369654 0.000000 3 C 2.391360 2.728103 0.000000 4 C 1.403688 2.386933 1.371604 0.000000 5 H 1.073221 2.123170 3.349186 2.144446 0.000000 6 H 2.141091 3.343546 2.125495 1.073064 2.450567 7 C 2.702892 2.229532 2.989644 3.056979 3.256959 8 H 2.756380 2.501570 3.687690 3.372719 2.946590 9 C 3.068163 2.963059 2.295807 2.757988 3.771068 10 H 3.380949 3.662217 2.519371 2.792172 3.924611 11 H 3.365295 3.790703 1.074328 2.125616 4.231483 12 H 2.123079 1.074519 3.793030 3.362820 2.450225 13 C 2.910048 2.565059 1.517322 2.501241 3.982350 14 H 3.826934 3.320832 2.157073 3.369618 4.893242 15 H 3.447472 3.264482 2.098494 2.941599 4.472317 16 C 2.491946 1.520532 2.556977 2.893574 3.455601 17 H 3.376047 2.164555 3.345699 3.838639 4.271354 18 H 2.889765 2.092447 3.214636 3.376444 3.738528 19 C 4.185329 3.745807 2.872394 3.813088 5.035601 20 C 3.758382 2.789237 3.804394 4.191214 4.411499 21 O 4.423942 3.566513 3.652833 4.459549 5.255635 22 O 5.116243 4.781838 3.352175 4.493222 6.004877 23 O 4.424009 3.270891 4.840050 5.110470 4.954038 6 7 8 9 10 6 H 0.000000 7 C 3.765154 0.000000 8 H 3.909201 1.064242 0.000000 9 C 3.327828 1.371323 2.178864 0.000000 10 H 3.010357 2.181580 2.641227 1.063585 0.000000 11 H 2.454041 3.704431 4.425337 2.672339 2.594731 12 H 4.228172 2.599461 2.576601 3.668855 4.402817 13 C 3.464437 3.258885 4.121866 2.913010 3.559874 14 H 4.267313 3.460425 4.460530 2.945837 3.661367 15 H 3.789648 4.305225 5.109342 3.934592 4.464403 16 C 3.965143 2.912517 3.594462 3.259239 4.103249 17 H 4.907392 3.007289 3.756771 3.496420 4.482911 18 H 4.393449 3.918546 4.478697 4.294548 5.070826 19 C 4.491792 2.308397 3.301839 1.478149 2.213082 20 C 5.048231 1.484263 2.208962 2.309221 3.310264 21 O 5.309884 2.308834 3.275007 2.312068 3.289761 22 O 5.062268 3.475765 4.441382 2.439502 2.826567 23 O 5.998990 2.443286 2.816660 3.476873 4.448605 11 12 13 14 15 11 H 0.000000 12 H 4.847310 0.000000 13 C 2.209971 3.530585 0.000000 14 H 2.494059 4.188300 1.079109 0.000000 15 H 2.568842 4.201672 1.084994 1.729931 0.000000 16 C 3.525593 2.213833 1.558888 2.202924 2.161563 17 H 4.218187 2.494015 2.200812 2.363174 2.861116 18 H 4.157295 2.577703 2.159055 2.896208 2.239577 19 C 3.028882 4.418806 2.914266 2.402995 3.908165 20 C 4.500147 2.904846 3.488112 3.369684 4.530277 21 O 4.093773 3.965695 3.193444 2.662932 4.198777 22 O 3.137787 5.530823 3.399493 2.650104 4.209257 23 O 5.613274 2.995870 4.336995 4.243095 5.298476 16 17 18 19 20 16 C 0.000000 17 H 1.079857 0.000000 18 H 1.084691 1.733731 0.000000 19 C 3.461208 3.361542 4.510017 0.000000 20 C 2.919470 2.464983 3.917250 2.287398 0.000000 21 O 3.169818 2.656706 4.190936 1.404951 1.388588 22 O 4.290379 4.198443 5.260581 1.190212 3.408827 23 O 3.426044 2.741214 4.245597 3.413267 1.192197 21 22 23 21 O 0.000000 22 O 2.266603 0.000000 23 O 2.254546 4.466360 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 2.271199 0.759612 -0.641419 2 6 0 1.318023 1.370637 0.129331 3 6 0 1.422526 -1.355089 0.084116 4 6 0 2.325641 -0.642852 -0.663145 5 1 0 2.801023 1.318161 -1.389157 6 1 0 2.899146 -1.130131 -1.428074 7 6 0 -0.384698 0.688866 -1.138243 8 1 0 -0.094556 1.332132 -1.934885 9 6 0 -0.387325 -0.682314 -1.157875 10 1 0 -0.059789 -1.308808 -1.952506 11 1 0 1.322226 -2.415545 -0.055720 12 1 0 1.147698 2.427701 0.038793 13 6 0 0.956687 -0.814530 1.423167 14 1 0 0.006873 -1.240461 1.707616 15 1 0 1.675193 -1.161633 2.158342 16 6 0 0.931165 0.743726 1.459497 17 1 0 -0.016437 1.120154 1.815087 18 1 0 1.680199 1.077912 2.169301 19 6 0 -1.426777 -1.154407 -0.218944 20 6 0 -1.441968 1.132824 -0.195843 21 8 0 -1.959182 -0.010408 0.398874 22 8 0 -1.808860 -2.246517 0.060188 23 8 0 -1.840510 2.219635 0.089356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2031159 0.8997168 0.6870153 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1605413251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996892 -0.048598 -0.000771 -0.061993 Ang= -9.04 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603230773 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0020 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 -0.001999199 0.004888095 -0.000425049 2 6 -0.000191269 -0.001136442 0.001259443 3 6 -0.002099734 -0.002336334 -0.000174144 4 6 0.003260289 -0.001779886 -0.000309244 5 1 -0.000136507 0.000094855 0.000202749 6 1 0.000009206 0.000553853 0.000193580 7 6 0.003052677 -0.001595229 -0.001600002 8 1 -0.000624999 0.000136788 0.000880873 9 6 -0.001731058 0.001138472 0.001017583 10 1 0.000756290 -0.000047539 -0.000162540 11 1 -0.000288943 -0.000454362 -0.000068323 12 1 -0.000163015 0.000302935 0.000298163 13 6 0.000376904 0.000185171 -0.000241130 14 1 0.000028263 -0.000381972 0.000324360 15 1 -0.000307874 0.000101145 -0.000303988 16 6 0.000583324 -0.000313815 -0.000122212 17 1 -0.000451142 0.000390718 -0.000459317 18 1 0.000627200 -0.000375066 -0.000113736 19 6 0.004482306 -0.001826544 0.002017005 20 6 0.004988595 -0.001145631 0.000780442 21 8 -0.005378973 0.004430020 -0.001614932 22 8 -0.001684016 0.001313625 -0.000585162 23 8 -0.003108326 -0.002142857 -0.000794421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005378973 RMS 0.001722563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005208441 RMS 0.000827862 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 28 31 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04616 -0.00039 0.00216 0.00849 0.01363 Eigenvalues --- 0.01425 0.01734 0.01851 0.02207 0.02338 Eigenvalues --- 0.02735 0.02972 0.03092 0.03403 0.03566 Eigenvalues --- 0.03843 0.04326 0.04714 0.04787 0.04919 Eigenvalues --- 0.05290 0.05477 0.05578 0.05972 0.06895 Eigenvalues --- 0.08168 0.09254 0.09760 0.09869 0.10287 Eigenvalues --- 0.11238 0.11823 0.12187 0.12908 0.13496 Eigenvalues --- 0.15278 0.17364 0.18501 0.21016 0.22554 Eigenvalues --- 0.24236 0.25876 0.27472 0.28327 0.29025 Eigenvalues --- 0.29557 0.29722 0.29996 0.30052 0.30089 Eigenvalues --- 0.30262 0.30332 0.30770 0.30903 0.31538 Eigenvalues --- 0.33449 0.35587 0.36688 0.41258 0.43446 Eigenvalues --- 0.71495 0.81135 0.98662 Eigenvectors required to have negative eigenvalues: R4 R8 D33 D58 D60 1 0.58502 0.57026 0.13940 -0.13247 0.12973 D46 R2 D3 D34 D73 1 -0.12936 0.12893 -0.12506 0.12054 -0.12032 RFO step: Lambda0=2.376739517D-08 Lambda=-9.31038684D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.05734109 RMS(Int)= 0.00252288 Iteration 2 RMS(Cart)= 0.00295656 RMS(Int)= 0.00087376 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00087375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58827 0.00109 0.00000 -0.00551 -0.00558 2.58269 R2 2.65259 -0.00352 0.00000 0.01647 0.01672 2.66931 R3 2.02809 -0.00009 0.00000 -0.00106 -0.00106 2.02703 R4 4.21321 0.00034 0.00000 0.16951 0.16953 4.38273 R5 2.03055 -0.00038 0.00000 -0.00055 -0.00055 2.02999 R6 2.87339 -0.00068 0.00000 -0.00848 -0.00883 2.86456 R7 2.59196 -0.00273 0.00000 -0.00935 -0.00902 2.58293 R8 4.33845 -0.00019 0.00000 -0.17449 -0.17430 4.16415 R9 2.03019 -0.00033 0.00000 0.00018 0.00018 2.03037 R10 2.86732 0.00013 0.00000 0.00646 0.00636 2.87368 R11 2.02780 0.00000 0.00000 -0.00053 -0.00053 2.02727 R12 2.01113 -0.00042 0.00000 -0.00157 -0.00157 2.00956 R13 2.59142 0.00084 0.00000 0.00548 0.00619 2.59762 R14 2.80485 -0.00051 0.00000 -0.01382 -0.01384 2.79101 R15 2.00988 -0.00049 0.00000 0.00220 0.00220 2.01208 R16 2.79330 -0.00022 0.00000 0.01475 0.01500 2.80830 R17 2.03922 -0.00028 0.00000 0.00121 0.00121 2.04043 R18 2.05034 -0.00012 0.00000 -0.00183 -0.00183 2.04851 R19 2.94587 -0.00020 0.00000 -0.00039 -0.00102 2.94485 R20 2.04063 -0.00043 0.00000 -0.00431 -0.00431 2.03632 R21 2.04977 -0.00009 0.00000 -0.00006 -0.00006 2.04971 R22 2.65497 -0.00290 0.00000 -0.01003 -0.01024 2.64473 R23 2.24917 0.00117 0.00000 -0.00393 -0.00393 2.24525 R24 2.62405 0.00330 0.00000 0.01240 0.01200 2.63605 R25 2.25293 -0.00066 0.00000 0.00839 0.00839 2.26132 A1 2.07308 0.00028 0.00000 0.00902 0.00811 2.08119 A2 2.09839 0.00000 0.00000 -0.01092 -0.01060 2.08778 A3 2.08295 -0.00025 0.00000 0.00434 0.00497 2.08792 A4 1.64600 -0.00016 0.00000 -0.01746 -0.01622 1.62978 A5 2.09644 0.00057 0.00000 -0.01623 -0.01627 2.08016 A6 2.07763 -0.00024 0.00000 0.03220 0.02980 2.10742 A7 1.70304 -0.00020 0.00000 0.03344 0.03378 1.73683 A8 1.74871 0.00020 0.00000 -0.06715 -0.06737 1.68134 A9 2.02526 -0.00024 0.00000 0.00574 0.00671 2.03197 A10 1.64302 0.00022 0.00000 0.01677 0.01762 1.66065 A11 2.09801 -0.00034 0.00000 0.00224 0.00199 2.10000 A12 2.09203 0.00023 0.00000 -0.01887 -0.02080 2.07123 A13 1.71656 -0.00021 0.00000 -0.01159 -0.01132 1.70524 A14 1.70217 -0.00006 0.00000 0.04955 0.04907 1.75124 A15 2.02402 0.00012 0.00000 -0.00488 -0.00449 2.01952 A16 2.07699 0.00069 0.00000 -0.01089 -0.01149 2.06550 A17 2.07769 0.00025 0.00000 -0.00404 -0.00381 2.07389 A18 2.09956 -0.00088 0.00000 0.02002 0.02029 2.11985 A19 1.60334 0.00002 0.00000 -0.04426 -0.04386 1.55948 A20 1.89163 -0.00057 0.00000 -0.05078 -0.05126 1.84037 A21 1.66249 0.00021 0.00000 0.02365 0.02392 1.68641 A22 2.20704 -0.00032 0.00000 0.01666 0.01364 2.22068 A23 2.08138 0.00016 0.00000 0.01807 0.01734 2.09871 A24 1.88263 0.00036 0.00000 0.00500 0.00513 1.88776 A25 1.85851 -0.00017 0.00000 0.05129 0.05079 1.90930 A26 1.55959 0.00009 0.00000 0.02637 0.02661 1.58620 A27 1.68820 0.00009 0.00000 0.00496 0.00527 1.69347 A28 2.21315 -0.00018 0.00000 -0.00743 -0.00979 2.20337 A29 1.88767 0.00045 0.00000 -0.00726 -0.00801 1.87966 A30 2.09787 -0.00030 0.00000 -0.02304 -0.02416 2.07371 A31 1.94146 0.00030 0.00000 -0.00308 -0.00148 1.93999 A32 1.85531 -0.00023 0.00000 -0.01225 -0.01104 1.84427 A33 1.96244 -0.00011 0.00000 0.01343 0.00887 1.97130 A34 1.85250 0.00000 0.00000 0.00610 0.00540 1.85791 A35 1.95411 -0.00002 0.00000 -0.01168 -0.01057 1.94354 A36 1.89108 0.00005 0.00000 0.00738 0.00903 1.90010 A37 1.96880 -0.00053 0.00000 -0.00696 -0.01149 1.95730 A38 1.94723 0.00021 0.00000 -0.00298 -0.00155 1.94568 A39 1.84392 0.00000 0.00000 0.01365 0.01491 1.85882 A40 1.95033 0.00028 0.00000 -0.00666 -0.00586 1.94447 A41 1.88800 0.00015 0.00000 0.01405 0.01587 1.90387 A42 1.85781 -0.00010 0.00000 -0.00931 -0.00995 1.84786 A43 1.86058 -0.00048 0.00000 0.00239 0.00286 1.86345 A44 2.30201 -0.00188 0.00000 -0.00947 -0.00971 2.29230 A45 2.12042 0.00235 0.00000 0.00697 0.00671 2.12714 A46 1.86606 -0.00194 0.00000 0.00250 0.00257 1.86863 A47 2.29519 -0.00328 0.00000 0.01511 0.01506 2.31025 A48 2.12182 0.00521 0.00000 -0.01750 -0.01755 2.10427 A49 1.91867 0.00162 0.00000 -0.00169 -0.00178 1.91689 D1 -1.19487 -0.00019 0.00000 0.04710 0.04712 -1.14776 D2 -2.96354 0.00003 0.00000 0.02163 0.02049 -2.94304 D3 0.62326 -0.00011 0.00000 -0.03439 -0.03577 0.58749 D4 1.68973 -0.00007 0.00000 0.05847 0.05894 1.74867 D5 -0.07893 0.00015 0.00000 0.03300 0.03231 -0.04661 D6 -2.77531 0.00001 0.00000 -0.02302 -0.02395 -2.79926 D7 0.00262 -0.00009 0.00000 -0.02275 -0.02297 -0.02035 D8 2.88896 0.00008 0.00000 0.00225 0.00245 2.89140 D9 -2.88430 -0.00024 0.00000 -0.03172 -0.03245 -2.91676 D10 0.00204 -0.00007 0.00000 -0.00672 -0.00704 -0.00500 D11 -1.21865 -0.00037 0.00000 0.00562 0.00472 -1.21393 D12 1.04312 -0.00089 0.00000 -0.01243 -0.01153 1.03159 D13 2.97706 -0.00055 0.00000 -0.00921 -0.00896 2.96811 D14 0.89625 0.00014 0.00000 -0.00885 -0.00979 0.88646 D15 -3.12518 -0.00038 0.00000 -0.02690 -0.02603 3.13198 D16 -1.19123 -0.00004 0.00000 -0.02369 -0.02346 -1.21469 D17 2.96072 -0.00012 0.00000 -0.01026 -0.01125 2.94947 D18 -1.06070 -0.00064 0.00000 -0.02831 -0.02750 -1.08820 D19 0.87324 -0.00030 0.00000 -0.02510 -0.02493 0.84832 D20 -0.61436 0.00069 0.00000 0.14722 0.14690 -0.46746 D21 -2.82661 0.00056 0.00000 0.16429 0.16511 -2.66150 D22 1.44477 0.00058 0.00000 0.16903 0.16919 1.61397 D23 1.14469 0.00054 0.00000 0.09568 0.09409 1.23879 D24 -1.06755 0.00042 0.00000 0.11274 0.11230 -0.95525 D25 -3.07936 0.00043 0.00000 0.11748 0.11638 -2.96297 D26 2.95473 0.00035 0.00000 0.09930 0.09808 3.05281 D27 0.74248 0.00022 0.00000 0.11637 0.11629 0.85877 D28 -1.26932 0.00024 0.00000 0.12110 0.12037 -1.14895 D29 1.15796 0.00035 0.00000 0.04788 0.04790 1.20586 D30 -1.72510 0.00000 0.00000 0.02623 0.02555 -1.69955 D31 2.94098 0.00017 0.00000 0.04497 0.04582 2.98680 D32 0.05791 -0.00018 0.00000 0.02332 0.02347 0.08138 D33 -0.60704 0.00024 0.00000 -0.01653 -0.01537 -0.62242 D34 2.79307 -0.00011 0.00000 -0.03818 -0.03773 2.75535 D35 -0.97947 -0.00001 0.00000 -0.01250 -0.01288 -0.99234 D36 1.26197 -0.00020 0.00000 0.00062 0.00098 1.26295 D37 -2.92080 -0.00049 0.00000 -0.01891 -0.01932 -2.94011 D38 -3.09766 0.00032 0.00000 -0.01640 -0.01665 -3.11431 D39 -0.85623 0.00013 0.00000 -0.00329 -0.00279 -0.85902 D40 1.24419 -0.00015 0.00000 -0.02281 -0.02309 1.22110 D41 1.13018 0.00026 0.00000 -0.02038 -0.02103 1.10916 D42 -2.91156 0.00007 0.00000 -0.00727 -0.00717 -2.91873 D43 -0.81115 -0.00022 0.00000 -0.02679 -0.02747 -0.83861 D44 2.75200 -0.00005 0.00000 0.12300 0.12245 2.87445 D45 -1.52209 -0.00003 0.00000 0.12175 0.12189 -1.40019 D46 0.54443 -0.00018 0.00000 0.13050 0.13082 0.67525 D47 1.02071 -0.00032 0.00000 0.07769 0.07778 1.09850 D48 3.02981 -0.00031 0.00000 0.07644 0.07723 3.10704 D49 -1.18686 -0.00046 0.00000 0.08519 0.08615 -1.10071 D50 -0.77940 -0.00009 0.00000 0.06581 0.06571 -0.71370 D51 1.22969 -0.00007 0.00000 0.06456 0.06516 1.29485 D52 -2.98698 -0.00022 0.00000 0.07331 0.07408 -2.91290 D53 -0.03189 -0.00005 0.00000 0.00299 0.00279 -0.02911 D54 -1.81102 0.00004 0.00000 -0.07113 -0.07093 -1.88195 D55 1.76646 0.00015 0.00000 0.02655 0.02637 1.79283 D56 1.83117 -0.00070 0.00000 -0.09231 -0.09296 1.73820 D57 0.05205 -0.00060 0.00000 -0.16642 -0.16669 -0.11464 D58 -2.65366 -0.00049 0.00000 -0.06874 -0.06938 -2.72305 D59 -1.81273 -0.00021 0.00000 -0.00538 -0.00549 -1.81822 D60 2.69133 -0.00011 0.00000 -0.07949 -0.07921 2.61213 D61 -0.01438 0.00000 0.00000 0.01818 0.01809 0.00372 D62 -1.85385 0.00018 0.00000 0.02646 0.02679 -1.82706 D63 1.27114 0.00002 0.00000 0.03418 0.03456 1.30570 D64 2.76946 0.00001 0.00000 0.06151 0.06131 2.83077 D65 -0.38873 -0.00015 0.00000 0.06923 0.06908 -0.31965 D66 0.08776 -0.00027 0.00000 -0.01795 -0.01802 0.06975 D67 -3.07043 -0.00044 0.00000 -0.01023 -0.01025 -3.08068 D68 1.85405 0.00000 0.00000 0.04283 0.04242 1.89648 D69 -1.26732 -0.00010 0.00000 0.04920 0.04897 -1.21836 D70 -0.06299 0.00003 0.00000 -0.01274 -0.01255 -0.07555 D71 3.09881 -0.00007 0.00000 -0.00638 -0.00601 3.09280 D72 -2.80271 0.00012 0.00000 0.07305 0.07244 -2.73027 D73 0.35909 0.00002 0.00000 0.07942 0.07899 0.43808 D74 0.04465 -0.00001 0.00000 -0.18010 -0.18002 -0.13537 D75 2.25524 0.00007 0.00000 -0.19524 -0.19591 2.05933 D76 -1.98844 0.00021 0.00000 -0.20176 -0.20173 -2.19016 D77 -2.15611 -0.00031 0.00000 -0.17731 -0.17657 -2.33267 D78 0.05449 -0.00023 0.00000 -0.19245 -0.19246 -0.13797 D79 2.09399 -0.00009 0.00000 -0.19897 -0.19827 1.89572 D80 2.09000 -0.00033 0.00000 -0.18262 -0.18261 1.90739 D81 -1.98259 -0.00024 0.00000 -0.19776 -0.19850 -2.18110 D82 0.05691 -0.00011 0.00000 -0.20428 -0.20431 -0.14740 D83 0.12075 -0.00009 0.00000 0.00076 0.00067 0.12142 D84 -3.03849 -0.00006 0.00000 -0.00502 -0.00535 -3.04383 D85 -0.12943 0.00015 0.00000 0.00982 0.00994 -0.11949 D86 3.02675 0.00038 0.00000 0.00268 0.00293 3.02968 Item Value Threshold Converged? Maximum Force 0.005208 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.307970 0.001800 NO RMS Displacement 0.057443 0.001200 NO Predicted change in Energy=-8.028773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085607 0.034041 -0.127566 2 6 0 0.220474 -0.169808 0.219528 3 6 0 -0.740443 2.382750 0.119808 4 6 0 -1.584343 1.353992 -0.192779 5 1 0 -1.650446 -0.768291 -0.560945 6 1 0 -2.522820 1.528717 -0.682268 7 6 0 1.032579 0.858540 -1.694073 8 1 0 0.669995 0.042687 -2.271796 9 6 0 0.535485 2.139665 -1.660263 10 1 0 -0.231831 2.533836 -2.284395 11 1 0 -1.038012 3.400380 -0.054178 12 1 0 0.650028 -1.146159 0.092314 13 6 0 0.286384 2.174935 1.222047 14 1 0 1.049074 2.938693 1.193094 15 1 0 -0.251404 2.313279 2.153042 16 6 0 0.911754 0.747635 1.208599 17 1 0 1.974635 0.785494 1.035341 18 1 0 0.786515 0.296358 2.186941 19 6 0 1.633937 3.038977 -1.220834 20 6 0 2.448375 0.902923 -1.275861 21 8 0 2.727044 2.220836 -0.913508 22 8 0 1.677562 4.219222 -1.091294 23 8 0 3.294666 0.060006 -1.203553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366703 0.000000 3 C 2.386790 2.729260 0.000000 4 C 1.412538 2.397776 1.366828 0.000000 5 H 1.072659 2.113685 3.349715 2.154995 0.000000 6 H 2.146470 3.350208 2.132971 1.072785 2.460082 7 C 2.760516 2.319242 2.959221 3.057390 3.336042 8 H 2.771269 2.540457 3.631116 3.335247 2.994853 9 C 3.067694 2.994413 2.203573 2.695266 3.800395 10 H 3.410252 3.712668 2.462053 2.756116 3.985824 11 H 3.367476 3.795385 1.074425 2.122591 4.243785 12 H 2.110367 1.074226 3.793068 3.365182 2.421098 13 C 2.878757 2.550923 1.520688 2.485014 3.948791 14 H 3.839012 3.361129 2.159488 3.371469 4.909765 15 H 3.330465 3.182274 2.092374 2.863535 4.338100 16 C 2.506792 1.515860 2.566871 2.926094 3.463262 17 H 3.358886 2.157599 3.280408 3.807596 4.254831 18 H 2.988410 2.099625 3.310238 3.521736 3.824020 19 C 4.197713 3.790623 2.804574 3.775367 5.071284 20 C 3.816093 2.889720 3.782372 4.199922 4.483793 21 O 4.464984 3.644426 3.621799 4.456335 5.312400 22 O 5.106820 4.806760 3.268967 4.433609 6.019318 23 O 4.510566 3.395383 4.840303 5.147892 5.055013 6 7 8 9 10 6 H 0.000000 7 C 3.756827 0.000000 8 H 3.863801 1.063413 0.000000 9 C 3.268480 1.374600 2.188466 0.000000 10 H 2.970809 2.180328 2.649391 1.064747 0.000000 11 H 2.470278 3.665727 4.371410 2.577752 2.524816 12 H 4.221600 2.712257 2.646275 3.725759 4.468645 13 C 3.454799 3.285340 4.111031 2.893268 3.562652 14 H 4.273575 3.558517 4.531668 3.007301 3.727942 15 H 3.716699 4.308732 5.058039 3.897516 4.442958 16 C 3.997720 2.907302 3.559291 3.210871 4.086479 17 H 4.871310 2.888340 3.631943 3.342336 4.352682 18 H 4.550029 3.929232 4.467467 4.273380 5.102566 19 C 4.455286 2.310821 3.318352 1.486088 2.206223 20 C 5.045468 1.476939 2.212358 2.310074 3.295530 21 O 5.300337 2.310053 3.289487 2.316713 3.276010 22 O 5.004930 3.474698 4.455583 2.439800 2.812436 23 O 6.022623 2.448531 2.833785 3.485203 4.441197 11 12 13 14 15 11 H 0.000000 12 H 4.852006 0.000000 13 C 2.210088 3.526783 0.000000 14 H 2.474827 4.249350 1.079751 0.000000 15 H 2.583091 4.126365 1.084024 1.733173 0.000000 16 C 3.526081 2.213831 1.558350 2.195412 2.167060 17 H 4.135302 2.524910 2.194447 2.349003 2.922093 18 H 4.241046 2.546948 2.170301 2.835244 2.268567 19 C 2.937858 4.495309 2.920639 2.485793 3.932454 20 C 4.459226 3.050359 3.540023 3.492583 4.586424 21 O 4.037997 4.081951 3.243382 2.787234 4.275913 22 O 3.020009 5.589639 3.386152 2.693172 4.228386 23 O 5.590283 3.182485 4.405249 4.367315 5.377600 16 17 18 19 20 16 C 0.000000 17 H 1.077575 0.000000 18 H 1.084661 1.725418 0.000000 19 C 3.416715 3.206959 4.455673 0.000000 20 C 2.925382 2.362176 3.888534 2.286714 0.000000 21 O 3.157363 2.534628 4.133044 1.399531 1.394937 22 O 4.234133 4.049853 5.189379 1.188134 3.409700 23 O 3.459708 2.698419 4.223995 3.410658 1.196639 21 22 23 21 O 0.000000 22 O 2.264192 0.000000 23 O 2.252888 4.463933 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 2.294844 0.790422 -0.612395 2 6 0 1.360824 1.403315 0.174907 3 6 0 1.398876 -1.322492 0.043046 4 6 0 2.310661 -0.619680 -0.693787 5 1 0 2.849221 1.369017 -1.325480 6 1 0 2.877485 -1.086293 -1.475996 7 6 0 -0.412917 0.695507 -1.141046 8 1 0 -0.087688 1.352361 -1.911511 9 6 0 -0.347457 -0.677525 -1.135968 10 1 0 -0.047902 -1.296468 -1.948902 11 1 0 1.286210 -2.381354 -0.100156 12 1 0 1.226395 2.466265 0.097264 13 6 0 1.010077 -0.797434 1.416233 14 1 0 0.110712 -1.274779 1.775601 15 1 0 1.807731 -1.103647 2.083383 16 6 0 0.884747 0.755254 1.459897 17 1 0 -0.117799 1.062125 1.708692 18 1 0 1.517986 1.140012 2.252020 19 6 0 -1.391063 -1.176079 -0.202808 20 6 0 -1.487193 1.108578 -0.215491 21 8 0 -1.974337 -0.050138 0.389420 22 8 0 -1.726575 -2.279660 0.082154 23 8 0 -1.942930 2.178993 0.064621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2064373 0.8943468 0.6832618 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4839445988 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000888 0.000721 -0.010390 Ang= -1.20 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602465607 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0020 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 -0.003187449 0.009629004 -0.000372193 2 6 -0.000966590 -0.000953168 -0.000512134 3 6 -0.001028415 0.002547724 0.002484881 4 6 0.002290371 -0.014764826 0.001333746 5 1 -0.000873745 0.000630512 -0.000598687 6 1 0.000487974 0.001607862 -0.000427884 7 6 -0.000485484 0.000029574 0.002177107 8 1 0.000465798 0.001197290 -0.000657158 9 6 0.002830514 -0.000325778 -0.005222402 10 1 -0.000321218 -0.000721888 0.000925740 11 1 -0.000372890 -0.000318963 -0.000099757 12 1 0.001479783 0.000644399 0.000080371 13 6 0.001700598 0.000205036 -0.000202846 14 1 0.000160542 -0.000112196 -0.000250974 15 1 0.000031932 -0.000240865 0.000539573 16 6 0.000047820 0.000862873 -0.000113085 17 1 0.000324167 -0.000302517 0.000618032 18 1 -0.001247868 0.000707505 0.000386180 19 6 0.005219908 -0.005537078 0.002761115 20 6 0.012571768 -0.005995113 0.001430295 21 8 -0.007477067 0.004145965 -0.001953919 22 8 -0.001749921 0.005023339 -0.000398828 23 8 -0.009900530 0.002041309 -0.001927175 ------------------------------------------------------------------- Cartesian Forces: Max 0.014764826 RMS 0.003561056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010249925 RMS 0.001551278 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 32 33 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04653 -0.00059 0.00304 0.00871 0.01248 Eigenvalues --- 0.01492 0.01701 0.01853 0.02251 0.02350 Eigenvalues --- 0.02715 0.03007 0.03093 0.03422 0.03571 Eigenvalues --- 0.03859 0.04297 0.04711 0.04804 0.04924 Eigenvalues --- 0.05270 0.05498 0.05610 0.05975 0.06927 Eigenvalues --- 0.08164 0.09244 0.09755 0.09920 0.10280 Eigenvalues --- 0.11234 0.11818 0.12211 0.12915 0.13569 Eigenvalues --- 0.15252 0.17384 0.18551 0.20976 0.23352 Eigenvalues --- 0.24746 0.25944 0.27599 0.28521 0.29024 Eigenvalues --- 0.29555 0.29729 0.29997 0.30056 0.30091 Eigenvalues --- 0.30285 0.30343 0.30772 0.30918 0.31519 Eigenvalues --- 0.33468 0.35696 0.36635 0.41253 0.43433 Eigenvalues --- 0.71523 0.81450 0.98671 Eigenvectors required to have negative eigenvalues: R4 R8 D33 D58 D46 1 -0.58481 -0.57404 -0.13798 0.13326 0.13000 D3 D60 D20 R2 D34 1 0.12920 -0.12559 -0.12143 -0.11914 -0.11642 RFO step: Lambda0=6.961742888D-06 Lambda=-2.18142881D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13702313 RMS(Int)= 0.00647526 Iteration 2 RMS(Cart)= 0.00852808 RMS(Int)= 0.00211501 Iteration 3 RMS(Cart)= 0.00001984 RMS(Int)= 0.00211497 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00211497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58269 0.00132 0.00000 0.00748 0.00839 2.59109 R2 2.66931 -0.01025 0.00000 -0.07248 -0.07082 2.59848 R3 2.02703 0.00023 0.00000 0.00039 0.00039 2.02742 R4 4.38273 0.00043 0.00000 -0.00116 -0.00161 4.38112 R5 2.02999 0.00000 0.00000 -0.00030 -0.00030 2.02969 R6 2.86456 0.00087 0.00000 -0.00148 -0.00149 2.86307 R7 2.58293 0.00245 0.00000 0.03443 0.03512 2.61806 R8 4.16415 0.00238 0.00000 0.00422 0.00379 4.16794 R9 2.03037 -0.00018 0.00000 -0.00081 -0.00081 2.02956 R10 2.87368 0.00032 0.00000 0.00462 0.00448 2.87817 R11 2.02727 0.00003 0.00000 0.00232 0.00232 2.02960 R12 2.00956 -0.00072 0.00000 -0.00061 -0.00061 2.00895 R13 2.59762 -0.00184 0.00000 0.00607 0.00503 2.60265 R14 2.79101 -0.00121 0.00000 0.00243 0.00234 2.79336 R15 2.01208 -0.00058 0.00000 -0.00102 -0.00102 2.01106 R16 2.80830 -0.00019 0.00000 -0.00710 -0.00678 2.80152 R17 2.04043 0.00004 0.00000 -0.00159 -0.00159 2.03884 R18 2.04851 0.00042 0.00000 0.00233 0.00233 2.05084 R19 2.94485 -0.00157 0.00000 -0.00301 -0.00320 2.94165 R20 2.03632 0.00021 0.00000 0.00323 0.00323 2.03955 R21 2.04971 0.00020 0.00000 0.00154 0.00154 2.05125 R22 2.64473 -0.00344 0.00000 -0.02781 -0.02800 2.61673 R23 2.24525 0.00488 0.00000 0.01376 0.01376 2.25901 R24 2.63605 0.00287 0.00000 0.02285 0.02241 2.65846 R25 2.26132 -0.00856 0.00000 -0.01702 -0.01702 2.24430 A1 2.08119 0.00067 0.00000 0.00844 0.00683 2.08802 A2 2.08778 0.00075 0.00000 0.00082 0.00145 2.08924 A3 2.08792 -0.00138 0.00000 -0.00332 -0.00293 2.08499 A4 1.62978 -0.00012 0.00000 0.02151 0.01954 1.64932 A5 2.08016 0.00069 0.00000 -0.00446 -0.00443 2.07574 A6 2.10742 -0.00022 0.00000 -0.00968 -0.01006 2.09737 A7 1.73683 -0.00055 0.00000 0.01948 0.02268 1.75950 A8 1.68134 0.00064 0.00000 -0.00872 -0.01079 1.67055 A9 2.03197 -0.00046 0.00000 0.00177 0.00189 2.03386 A10 1.66065 -0.00054 0.00000 -0.03353 -0.03569 1.62495 A11 2.10000 0.00025 0.00000 0.00300 0.00367 2.10367 A12 2.07123 -0.00020 0.00000 0.00433 0.00436 2.07559 A13 1.70524 -0.00012 0.00000 0.01084 0.01402 1.71926 A14 1.75124 0.00067 0.00000 0.02374 0.02178 1.77303 A15 2.01952 -0.00004 0.00000 -0.00723 -0.00744 2.01209 A16 2.06550 0.00113 0.00000 0.01061 0.00869 2.07419 A17 2.07389 0.00098 0.00000 0.01929 0.01979 2.09367 A18 2.11985 -0.00218 0.00000 -0.03377 -0.03280 2.08705 A19 1.55948 0.00031 0.00000 -0.04744 -0.04282 1.51667 A20 1.84037 -0.00014 0.00000 0.02744 0.01807 1.85844 A21 1.68641 0.00002 0.00000 0.05713 0.06005 1.74646 A22 2.22068 -0.00064 0.00000 0.00113 0.00097 2.22165 A23 2.09871 -0.00044 0.00000 -0.00438 -0.00494 2.09377 A24 1.88776 0.00096 0.00000 -0.00839 -0.00750 1.88027 A25 1.90930 -0.00068 0.00000 -0.02770 -0.03728 1.87201 A26 1.58620 0.00043 0.00000 0.09357 0.09729 1.68349 A27 1.69347 -0.00051 0.00000 -0.08829 -0.08394 1.60954 A28 2.20337 -0.00054 0.00000 -0.01490 -0.01440 2.18897 A29 1.87966 0.00079 0.00000 0.01215 0.01104 1.89070 A30 2.07371 0.00011 0.00000 0.00678 0.00802 2.08173 A31 1.93999 0.00053 0.00000 0.01163 0.01275 1.95274 A32 1.84427 0.00029 0.00000 -0.00977 -0.00873 1.83554 A33 1.97130 -0.00098 0.00000 0.00595 0.00255 1.97385 A34 1.85791 -0.00004 0.00000 -0.00280 -0.00331 1.85460 A35 1.94354 0.00053 0.00000 -0.00277 -0.00293 1.94061 A36 1.90010 -0.00032 0.00000 -0.00355 -0.00143 1.89868 A37 1.95730 -0.00023 0.00000 0.00082 -0.00243 1.95488 A38 1.94568 0.00005 0.00000 -0.01123 -0.00996 1.93572 A39 1.85882 0.00045 0.00000 0.00180 0.00263 1.86145 A40 1.94447 0.00032 0.00000 0.00691 0.00655 1.95102 A41 1.90387 -0.00070 0.00000 -0.00281 -0.00049 1.90337 A42 1.84786 0.00013 0.00000 0.00461 0.00409 1.85195 A43 1.86345 -0.00114 0.00000 -0.00778 -0.00778 1.85566 A44 2.29230 -0.00181 0.00000 -0.01865 -0.01860 2.27370 A45 2.12714 0.00296 0.00000 0.02622 0.02611 2.15324 A46 1.86863 -0.00249 0.00000 -0.01147 -0.01202 1.85661 A47 2.31025 -0.00520 0.00000 -0.03397 -0.03376 2.27649 A48 2.10427 0.00768 0.00000 0.04556 0.04579 2.15006 A49 1.91689 0.00189 0.00000 0.01259 0.01265 1.92955 D1 -1.14776 -0.00074 0.00000 -0.00204 0.00158 -1.14618 D2 -2.94304 -0.00017 0.00000 -0.03642 -0.03540 -2.97844 D3 0.58749 -0.00009 0.00000 -0.00063 -0.00088 0.58661 D4 1.74867 -0.00078 0.00000 0.02472 0.02717 1.77585 D5 -0.04661 -0.00021 0.00000 -0.00966 -0.00980 -0.05641 D6 -2.79926 -0.00013 0.00000 0.02613 0.02472 -2.77455 D7 -0.02035 0.00028 0.00000 0.05504 0.05511 0.03476 D8 2.89140 -0.00035 0.00000 0.03219 0.03075 2.92216 D9 -2.91676 0.00002 0.00000 0.02769 0.02895 -2.88781 D10 -0.00500 -0.00061 0.00000 0.00484 0.00460 -0.00041 D11 -1.21393 -0.00006 0.00000 -0.18082 -0.18198 -1.39591 D12 1.03159 -0.00066 0.00000 -0.19031 -0.19214 0.83945 D13 2.96811 0.00034 0.00000 -0.17347 -0.17337 2.79473 D14 0.88646 0.00053 0.00000 -0.17723 -0.17750 0.70896 D15 3.13198 -0.00007 0.00000 -0.18673 -0.18765 2.94433 D16 -1.21469 0.00093 0.00000 -0.16989 -0.16889 -1.38358 D17 2.94947 0.00010 0.00000 -0.17337 -0.17344 2.77603 D18 -1.08820 -0.00050 0.00000 -0.18286 -0.18359 -1.27179 D19 0.84832 0.00050 0.00000 -0.16602 -0.16483 0.68349 D20 -0.46746 0.00008 0.00000 -0.10155 -0.10226 -0.56972 D21 -2.66150 -0.00020 0.00000 -0.10258 -0.10132 -2.76282 D22 1.61397 -0.00063 0.00000 -0.10336 -0.10258 1.51138 D23 1.23879 0.00030 0.00000 -0.08342 -0.08778 1.15101 D24 -0.95525 0.00002 0.00000 -0.08445 -0.08684 -1.04209 D25 -2.96297 -0.00041 0.00000 -0.08523 -0.08810 -3.05108 D26 3.05281 -0.00009 0.00000 -0.06546 -0.06727 2.98554 D27 0.85877 -0.00037 0.00000 -0.06649 -0.06633 0.79244 D28 -1.14895 -0.00080 0.00000 -0.06727 -0.06760 -1.21654 D29 1.20586 0.00010 0.00000 0.00894 0.00533 1.21119 D30 -1.69955 0.00030 0.00000 0.02492 0.02236 -1.67719 D31 2.98680 -0.00032 0.00000 0.00168 0.00058 2.98738 D32 0.08138 -0.00012 0.00000 0.01765 0.01762 0.09900 D33 -0.62242 -0.00031 0.00000 0.00003 0.00003 -0.62239 D34 2.75535 -0.00011 0.00000 0.01601 0.01707 2.77242 D35 -0.99234 0.00076 0.00000 -0.18765 -0.18502 -1.17736 D36 1.26295 0.00015 0.00000 -0.16891 -0.16731 1.09565 D37 -2.94011 0.00029 0.00000 -0.15568 -0.15665 -3.09676 D38 -3.11431 0.00064 0.00000 -0.18560 -0.18364 2.98523 D39 -0.85902 0.00003 0.00000 -0.16686 -0.16594 -1.02495 D40 1.22110 0.00017 0.00000 -0.15362 -0.15527 1.06582 D41 1.10916 0.00054 0.00000 -0.18700 -0.18572 0.92343 D42 -2.91873 -0.00006 0.00000 -0.16826 -0.16802 -3.08675 D43 -0.83861 0.00008 0.00000 -0.15502 -0.15736 -0.99597 D44 2.87445 -0.00038 0.00000 -0.10115 -0.10259 2.77186 D45 -1.40019 0.00000 0.00000 -0.10420 -0.10519 -1.50538 D46 0.67525 -0.00074 0.00000 -0.11147 -0.11108 0.56417 D47 1.09850 -0.00008 0.00000 -0.07710 -0.07478 1.02372 D48 3.10704 0.00030 0.00000 -0.08015 -0.07738 3.02966 D49 -1.10071 -0.00044 0.00000 -0.08742 -0.08327 -1.18398 D50 -0.71370 -0.00029 0.00000 -0.10021 -0.10038 -0.81408 D51 1.29485 0.00009 0.00000 -0.10326 -0.10298 1.19186 D52 -2.91290 -0.00065 0.00000 -0.11052 -0.10888 -3.02178 D53 -0.02911 0.00036 0.00000 0.21686 0.21532 0.18621 D54 -1.88195 0.00067 0.00000 0.12141 0.12327 -1.75868 D55 1.79283 -0.00015 0.00000 0.10998 0.11034 1.90317 D56 1.73820 0.00038 0.00000 0.17709 0.17381 1.91201 D57 -0.11464 0.00069 0.00000 0.08164 0.08176 -0.03288 D58 -2.72305 -0.00013 0.00000 0.07021 0.06883 -2.65421 D59 -1.81822 0.00005 0.00000 0.14548 0.14365 -1.67457 D60 2.61213 0.00036 0.00000 0.05003 0.05160 2.66372 D61 0.00372 -0.00046 0.00000 0.03859 0.03868 0.04239 D62 -1.82706 0.00007 0.00000 -0.07087 -0.06384 -1.89090 D63 1.30570 -0.00015 0.00000 -0.05419 -0.04849 1.25721 D64 2.83077 -0.00023 0.00000 -0.04858 -0.04819 2.78258 D65 -0.31965 -0.00046 0.00000 -0.03190 -0.03284 -0.35249 D66 0.06975 0.00015 0.00000 -0.02123 -0.02238 0.04737 D67 -3.08068 -0.00007 0.00000 -0.00455 -0.00703 -3.08771 D68 1.89648 -0.00032 0.00000 -0.10600 -0.11238 1.78409 D69 -1.21836 -0.00051 0.00000 -0.09698 -0.10257 -1.32092 D70 -0.07555 0.00041 0.00000 -0.04404 -0.04282 -0.11837 D71 3.09280 0.00022 0.00000 -0.03502 -0.03300 3.05980 D72 -2.73027 -0.00009 0.00000 -0.04654 -0.04671 -2.77698 D73 0.43808 -0.00028 0.00000 -0.03752 -0.03689 0.40119 D74 -0.13537 0.00045 0.00000 0.14412 0.14398 0.00861 D75 2.05933 0.00058 0.00000 0.13525 0.13397 2.19330 D76 -2.19016 0.00049 0.00000 0.14319 0.14252 -2.04765 D77 -2.33267 0.00009 0.00000 0.12604 0.12716 -2.20551 D78 -0.13797 0.00022 0.00000 0.11717 0.11715 -0.02082 D79 1.89572 0.00013 0.00000 0.12511 0.12569 2.02141 D80 1.90739 0.00003 0.00000 0.13326 0.13376 2.04115 D81 -2.18110 0.00016 0.00000 0.12439 0.12375 -2.05735 D82 -0.14740 0.00007 0.00000 0.13233 0.13229 -0.01511 D83 0.12142 -0.00020 0.00000 0.03154 0.02935 0.15077 D84 -3.04383 -0.00012 0.00000 0.02279 0.01959 -3.02424 D85 -0.11949 -0.00004 0.00000 -0.00870 -0.00655 -0.12604 D86 3.02968 0.00023 0.00000 -0.02257 -0.02006 3.00962 Item Value Threshold Converged? Maximum Force 0.010250 0.000450 NO RMS Force 0.001551 0.000300 NO Maximum Displacement 0.487764 0.001800 NO RMS Displacement 0.137351 0.001200 NO Predicted change in Energy=-1.983259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131728 0.080142 -0.161732 2 6 0 0.160651 -0.213479 0.189808 3 6 0 -0.645132 2.385927 0.146046 4 6 0 -1.554500 1.388586 -0.166583 5 1 0 -1.741989 -0.673274 -0.621059 6 1 0 -2.488725 1.648659 -0.628205 7 6 0 1.095090 0.856908 -1.642140 8 1 0 0.849826 -0.012584 -2.202488 9 6 0 0.496735 2.095056 -1.718388 10 1 0 -0.290761 2.359580 -2.383528 11 1 0 -0.903055 3.420183 0.014658 12 1 0 0.523859 -1.213917 0.045513 13 6 0 0.417308 2.109485 1.201751 14 1 0 1.261253 2.774908 1.106821 15 1 0 -0.054330 2.350091 2.149087 16 6 0 0.874518 0.621814 1.232934 17 1 0 1.945246 0.529672 1.133398 18 1 0 0.623912 0.194218 2.198654 19 6 0 1.496224 3.120327 -1.334130 20 6 0 2.475146 1.053361 -1.150339 21 8 0 2.612405 2.429615 -0.893126 22 8 0 1.419449 4.313273 -1.336065 23 8 0 3.352198 0.270157 -0.983483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371144 0.000000 3 C 2.376584 2.721785 0.000000 4 C 1.375059 2.373893 1.385415 0.000000 5 H 1.072863 2.118715 3.339200 2.119662 0.000000 6 H 2.125861 3.340044 2.131165 1.074015 2.439065 7 C 2.784546 2.318391 2.926411 3.079006 3.381284 8 H 2.846022 2.497679 3.674693 3.448039 3.107239 9 C 3.022408 3.013884 2.205579 2.667351 3.725542 10 H 3.292331 3.666942 2.554411 2.730332 3.796124 11 H 3.352503 3.790203 1.073998 2.141171 4.226622 12 H 2.111518 1.074066 3.786229 3.337302 2.422949 13 C 2.894276 2.546775 1.523060 2.506005 3.965973 14 H 3.820648 3.314015 2.169954 3.387021 4.888250 15 H 3.413699 3.233711 2.088661 2.921870 4.434257 16 C 2.502704 1.515069 2.569583 2.906324 3.458417 17 H 3.368562 2.151143 3.336256 3.830914 4.256865 18 H 2.943927 2.101497 3.259948 3.430210 3.781641 19 C 4.186093 3.901333 2.704749 3.697162 5.038442 20 C 3.864458 2.959352 3.632145 4.161514 4.587552 21 O 4.480346 3.764278 3.419552 4.355996 5.353754 22 O 5.080055 4.940075 3.189641 4.331957 5.947400 23 O 4.562563 3.434602 4.661648 5.098421 5.193472 6 7 8 9 10 6 H 0.000000 7 C 3.807711 0.000000 8 H 4.047718 1.063090 0.000000 9 C 3.209476 1.377262 2.191158 0.000000 10 H 2.901312 2.174456 2.638347 1.064206 0.000000 11 H 2.462908 3.648005 4.446596 2.592068 2.692783 12 H 4.209977 2.731812 2.569623 3.749851 4.397013 13 C 3.464986 3.180574 4.034736 2.921254 3.663077 14 H 4.282650 3.356057 4.346368 3.004745 3.842367 15 H 3.759207 4.233694 5.033482 3.914853 4.538787 16 C 3.978650 2.893091 3.493594 3.320160 4.178098 17 H 4.900559 2.921209 3.552763 3.561080 4.551600 18 H 4.449162 3.925922 4.411786 4.355752 5.149933 19 C 4.306269 2.319233 3.314665 1.482502 2.207552 20 C 5.026631 1.478180 2.210186 2.306928 3.298060 21 O 5.167359 2.310124 3.284121 2.295440 3.264135 22 O 4.782787 3.485018 4.448393 2.432706 2.799806 23 O 6.011894 2.423354 2.797817 3.467565 4.426846 11 12 13 14 15 11 H 0.000000 12 H 4.848909 0.000000 13 C 2.206915 3.520404 0.000000 14 H 2.508670 4.192953 1.078908 0.000000 15 H 2.534012 4.178694 1.085255 1.731343 0.000000 16 C 3.531973 2.214236 1.556656 2.191184 2.165419 17 H 4.209447 2.498788 2.198880 2.347262 2.888573 18 H 4.184294 2.574659 2.169044 2.873720 2.260589 19 C 2.768696 4.651299 2.935397 2.476443 3.889766 20 C 4.286175 3.221511 3.298851 3.087398 4.354993 21 O 3.763476 4.303301 3.051138 2.438161 4.046339 22 O 2.831269 5.767207 3.507346 2.891243 4.262909 23 O 5.387589 3.355713 4.095358 3.874945 5.073811 16 17 18 19 20 16 C 0.000000 17 H 1.079285 0.000000 18 H 1.085475 1.730093 0.000000 19 C 3.635781 3.605802 4.669433 0.000000 20 C 2.903142 2.402186 3.921854 2.294431 0.000000 21 O 3.287633 2.856867 4.302349 1.384712 1.406795 22 O 4.530296 4.548664 5.485775 1.195416 3.431620 23 O 3.342913 2.555005 4.192291 3.419219 1.187632 21 22 23 21 O 0.000000 22 O 2.273215 0.000000 23 O 2.284451 4.495177 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 2.384340 0.302442 -0.737347 2 6 0 1.621009 1.233580 -0.081341 3 6 0 1.108057 -1.411767 0.302241 4 6 0 2.146887 -1.036624 -0.534107 5 1 0 3.016806 0.609117 -1.547884 6 1 0 2.593216 -1.765279 -1.184768 7 6 0 -0.343035 0.658954 -1.170963 8 1 0 0.006851 1.243147 -1.987333 9 6 0 -0.438053 -0.713548 -1.107232 10 1 0 -0.194071 -1.385925 -1.895215 11 1 0 0.807349 -2.440507 0.371080 12 1 0 1.710303 2.267349 -0.358768 13 6 0 0.808058 -0.562750 1.530607 14 1 0 -0.198638 -0.714096 1.887959 15 1 0 1.465964 -0.942344 2.305750 16 6 0 1.107289 0.949642 1.315407 17 1 0 0.249469 1.563964 1.542588 18 1 0 1.888825 1.257593 2.002883 19 6 0 -1.532170 -1.062086 -0.169555 20 6 0 -1.334544 1.222995 -0.230867 21 8 0 -1.943688 0.127412 0.407658 22 8 0 -1.994923 -2.126510 0.116595 23 8 0 -1.625526 2.351842 -0.003921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020883 0.9043909 0.6875718 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9567948928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996345 0.055252 -0.000984 0.065133 Ang= 9.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601581245 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0019 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 0.003472914 -0.015586107 0.001358914 2 6 0.001096341 0.000309557 -0.002221239 3 6 -0.005009888 -0.006824556 -0.003164497 4 6 -0.000008531 0.022693857 0.000683557 5 1 0.000018584 -0.000420063 -0.000262340 6 1 0.000311530 -0.000186021 0.000640727 7 6 -0.002074216 -0.000561085 0.003829010 8 1 0.000279602 0.001032479 -0.001450438 9 6 -0.000446319 -0.001161976 0.001058646 10 1 -0.001721941 0.000947924 0.002195608 11 1 -0.000985983 -0.000558805 -0.001265112 12 1 0.001910055 0.000842774 -0.000508515 13 6 -0.000789653 0.002184806 0.000807600 14 1 -0.000475451 -0.000368812 -0.000671526 15 1 0.000562325 -0.000584890 0.000051623 16 6 0.000170520 -0.000751012 0.000185188 17 1 -0.000315690 -0.000350731 0.000548240 18 1 -0.000796660 0.000475504 -0.000089141 19 6 -0.004653604 0.005038611 -0.001505652 20 6 -0.010631558 0.003220093 -0.006377784 21 8 0.009511076 -0.003052692 0.001233588 22 8 0.003156036 -0.006804213 0.000679319 23 8 0.007420511 0.000465361 0.004244221 ------------------------------------------------------------------- Cartesian Forces: Max 0.022693857 RMS 0.004434133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014864221 RMS 0.002007590 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 35 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04762 -0.00352 0.00194 0.00699 0.01247 Eigenvalues --- 0.01512 0.01736 0.01853 0.02263 0.02349 Eigenvalues --- 0.02734 0.02929 0.03082 0.03407 0.03593 Eigenvalues --- 0.03902 0.04313 0.04721 0.04802 0.04937 Eigenvalues --- 0.05291 0.05513 0.05649 0.05966 0.06960 Eigenvalues --- 0.08197 0.09242 0.09762 0.10000 0.10252 Eigenvalues --- 0.11277 0.11857 0.12200 0.12944 0.13603 Eigenvalues --- 0.15334 0.17440 0.18605 0.21009 0.23627 Eigenvalues --- 0.25449 0.26571 0.27932 0.29021 0.29182 Eigenvalues --- 0.29568 0.29781 0.30012 0.30086 0.30111 Eigenvalues --- 0.30318 0.30468 0.30807 0.30997 0.31538 Eigenvalues --- 0.33491 0.35879 0.36700 0.41264 0.43495 Eigenvalues --- 0.71610 0.81794 0.98695 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D46 D60 1 -0.59140 -0.56675 -0.14274 0.13279 -0.13141 D3 D73 D58 D20 D34 1 0.12601 0.12501 0.12490 -0.12053 -0.11938 RFO step: Lambda0=4.498289642D-06 Lambda=-4.22293429D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.08938893 RMS(Int)= 0.00289626 Iteration 2 RMS(Cart)= 0.00347438 RMS(Int)= 0.00117816 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00117815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59109 -0.00026 0.00000 0.00339 0.00300 2.59409 R2 2.59848 0.01486 0.00000 0.00658 0.00619 2.60467 R3 2.02742 0.00040 0.00000 0.00021 0.00021 2.02762 R4 4.38112 -0.00142 0.00000 -0.17553 -0.17573 4.20540 R5 2.02969 -0.00007 0.00000 0.00096 0.00096 2.03065 R6 2.86307 -0.00024 0.00000 0.00771 0.00829 2.87135 R7 2.61806 -0.00890 0.00000 -0.00851 -0.00850 2.60955 R8 4.16794 -0.00121 0.00000 0.13350 0.13329 4.30123 R9 2.02956 -0.00015 0.00000 0.00005 0.00005 2.02961 R10 2.87817 0.00040 0.00000 -0.01116 -0.01093 2.86724 R11 2.02960 -0.00059 0.00000 -0.00026 -0.00026 2.02934 R12 2.00895 -0.00014 0.00000 0.00282 0.00282 2.01177 R13 2.60265 0.00075 0.00000 -0.00371 -0.00420 2.59845 R14 2.79336 0.00102 0.00000 0.01303 0.01306 2.80641 R15 2.01106 0.00014 0.00000 -0.00095 -0.00095 2.01011 R16 2.80152 0.00194 0.00000 -0.00820 -0.00814 2.79339 R17 2.03884 -0.00054 0.00000 0.00126 0.00126 2.04010 R18 2.05084 -0.00033 0.00000 -0.00055 -0.00055 2.05028 R19 2.94165 0.00142 0.00000 0.00197 0.00302 2.94467 R20 2.03955 -0.00033 0.00000 -0.00005 -0.00005 2.03950 R21 2.05125 -0.00008 0.00000 -0.00080 -0.00080 2.05045 R22 2.61673 0.00299 0.00000 0.01718 0.01707 2.63379 R23 2.25901 -0.00699 0.00000 -0.00238 -0.00238 2.25663 R24 2.65846 -0.00407 0.00000 -0.01456 -0.01470 2.64376 R25 2.24430 0.00577 0.00000 0.00114 0.00114 2.24544 A1 2.08802 -0.00168 0.00000 -0.00787 -0.00808 2.07994 A2 2.08924 0.00053 0.00000 -0.00223 -0.00235 2.08689 A3 2.08499 0.00101 0.00000 0.00364 0.00330 2.08829 A4 1.64932 -0.00014 0.00000 0.00434 0.00425 1.65357 A5 2.07574 0.00032 0.00000 0.01482 0.01425 2.08999 A6 2.09737 -0.00053 0.00000 -0.01467 -0.01500 2.08237 A7 1.75950 -0.00029 0.00000 -0.04113 -0.03942 1.72009 A8 1.67055 0.00029 0.00000 0.05764 0.05625 1.72680 A9 2.03386 0.00025 0.00000 -0.00903 -0.00823 2.02563 A10 1.62495 0.00043 0.00000 0.00147 0.00122 1.62617 A11 2.10367 -0.00136 0.00000 -0.00274 -0.00370 2.09996 A12 2.07559 0.00106 0.00000 0.01359 0.01332 2.08891 A13 1.71926 0.00041 0.00000 -0.01024 -0.00852 1.71074 A14 1.77303 -0.00098 0.00000 -0.05035 -0.05166 1.72137 A15 2.01209 0.00032 0.00000 0.01517 0.01463 2.02672 A16 2.07419 -0.00068 0.00000 0.00605 0.00640 2.08060 A17 2.09367 0.00023 0.00000 -0.00604 -0.00641 2.08727 A18 2.08705 0.00045 0.00000 0.00184 0.00167 2.08872 A19 1.51667 -0.00011 0.00000 0.06730 0.06969 1.58635 A20 1.85844 -0.00006 0.00000 0.03822 0.03400 1.89244 A21 1.74646 0.00098 0.00000 -0.03996 -0.03828 1.70818 A22 2.22165 0.00045 0.00000 -0.02063 -0.02301 2.19863 A23 2.09377 -0.00039 0.00000 -0.01069 -0.01141 2.08236 A24 1.88027 -0.00039 0.00000 -0.00219 -0.00201 1.87826 A25 1.87201 0.00144 0.00000 -0.01092 -0.01602 1.85600 A26 1.68349 -0.00268 0.00000 -0.11270 -0.11126 1.57223 A27 1.60954 0.00198 0.00000 0.06517 0.06780 1.67734 A28 2.18897 0.00149 0.00000 0.01926 0.01634 2.20530 A29 1.89070 -0.00228 0.00000 0.00407 0.00325 1.89394 A30 2.08173 0.00057 0.00000 0.01657 0.01723 2.09896 A31 1.95274 -0.00038 0.00000 -0.01429 -0.01426 1.93848 A32 1.83554 -0.00013 0.00000 0.02225 0.02242 1.85796 A33 1.97385 0.00111 0.00000 -0.01044 -0.01093 1.96292 A34 1.85460 0.00034 0.00000 0.00467 0.00470 1.85930 A35 1.94061 -0.00090 0.00000 -0.00177 -0.00250 1.93811 A36 1.89868 -0.00002 0.00000 0.00251 0.00328 1.90196 A37 1.95488 0.00021 0.00000 0.00971 0.00960 1.96448 A38 1.93572 -0.00036 0.00000 0.00599 0.00609 1.94181 A39 1.86145 0.00031 0.00000 -0.00922 -0.00918 1.85227 A40 1.95102 -0.00013 0.00000 -0.01059 -0.01122 1.93980 A41 1.90337 -0.00012 0.00000 -0.00206 -0.00134 1.90203 A42 1.85195 0.00010 0.00000 0.00582 0.00580 1.85774 A43 1.85566 0.00229 0.00000 0.00312 0.00289 1.85855 A44 2.27370 0.00199 0.00000 0.00740 0.00745 2.28115 A45 2.15324 -0.00426 0.00000 -0.00991 -0.00989 2.14335 A46 1.85661 0.00339 0.00000 0.00328 0.00293 1.85954 A47 2.27649 0.00517 0.00000 -0.00020 -0.00016 2.27634 A48 2.15006 -0.00856 0.00000 -0.00293 -0.00291 2.14715 A49 1.92955 -0.00299 0.00000 -0.00165 -0.00188 1.92767 D1 -1.14618 0.00039 0.00000 -0.03768 -0.03555 -1.18173 D2 -2.97844 0.00074 0.00000 0.00428 0.00480 -2.97364 D3 0.58661 0.00056 0.00000 0.02979 0.02978 0.61639 D4 1.77585 -0.00018 0.00000 -0.07060 -0.06908 1.70676 D5 -0.05641 0.00017 0.00000 -0.02864 -0.02873 -0.08514 D6 -2.77455 -0.00001 0.00000 -0.00312 -0.00376 -2.77830 D7 0.03476 -0.00048 0.00000 -0.03314 -0.03312 0.00164 D8 2.92216 -0.00039 0.00000 -0.02468 -0.02539 2.89677 D9 -2.88781 0.00015 0.00000 0.00043 0.00116 -2.88665 D10 -0.00041 0.00024 0.00000 0.00889 0.00889 0.00849 D11 -1.39591 0.00039 0.00000 0.12442 0.12341 -1.27250 D12 0.83945 0.00082 0.00000 0.13130 0.13322 0.97267 D13 2.79473 0.00076 0.00000 0.12518 0.12570 2.92043 D14 0.70896 0.00062 0.00000 0.13257 0.13146 0.84042 D15 2.94433 0.00105 0.00000 0.13945 0.14126 3.08559 D16 -1.38358 0.00100 0.00000 0.13333 0.13375 -1.24983 D17 2.77603 0.00090 0.00000 0.12987 0.12830 2.90434 D18 -1.27179 0.00133 0.00000 0.13675 0.13811 -1.13368 D19 0.68349 0.00128 0.00000 0.13063 0.13059 0.81408 D20 -0.56972 -0.00049 0.00000 -0.02871 -0.02902 -0.59874 D21 -2.76282 -0.00021 0.00000 -0.02674 -0.02626 -2.78908 D22 1.51138 -0.00032 0.00000 -0.03152 -0.03104 1.48035 D23 1.15101 -0.00058 0.00000 0.00836 0.00640 1.15740 D24 -1.04209 -0.00030 0.00000 0.01033 0.00915 -1.03294 D25 -3.05108 -0.00041 0.00000 0.00556 0.00437 -3.04670 D26 2.98554 -0.00069 0.00000 -0.00944 -0.01031 2.97523 D27 0.79244 -0.00041 0.00000 -0.00747 -0.00756 0.78488 D28 -1.21654 -0.00052 0.00000 -0.01224 -0.01233 -1.22888 D29 1.21119 -0.00062 0.00000 -0.03360 -0.03580 1.17539 D30 -1.67719 -0.00068 0.00000 -0.04086 -0.04235 -1.71954 D31 2.98738 -0.00011 0.00000 -0.04521 -0.04570 2.94168 D32 0.09900 -0.00017 0.00000 -0.05247 -0.05224 0.04675 D33 -0.62239 0.00004 0.00000 0.02118 0.02100 -0.60139 D34 2.77242 -0.00001 0.00000 0.01393 0.01445 2.78687 D35 -1.17736 -0.00141 0.00000 0.13840 0.13609 -1.04127 D36 1.09565 -0.00048 0.00000 0.09893 0.10027 1.19592 D37 -3.09676 0.00010 0.00000 0.11332 0.11196 -2.98480 D38 2.98523 -0.00017 0.00000 0.14248 0.14092 3.12615 D39 -1.02495 0.00075 0.00000 0.10301 0.10511 -0.91984 D40 1.06582 0.00134 0.00000 0.11740 0.11680 1.18262 D41 0.92343 -0.00037 0.00000 0.14368 0.14138 1.06482 D42 -3.08675 0.00056 0.00000 0.10421 0.10557 -2.98118 D43 -0.99597 0.00114 0.00000 0.11860 0.11726 -0.87871 D44 2.77186 0.00051 0.00000 -0.04352 -0.04406 2.72780 D45 -1.50538 0.00065 0.00000 -0.03227 -0.03286 -1.53824 D46 0.56417 0.00114 0.00000 -0.02078 -0.02066 0.54350 D47 1.02372 0.00025 0.00000 -0.01933 -0.01822 1.00550 D48 3.02966 0.00039 0.00000 -0.00809 -0.00701 3.02265 D49 -1.18398 0.00089 0.00000 0.00341 0.00518 -1.17880 D50 -0.81408 0.00020 0.00000 0.01481 0.01513 -0.79895 D51 1.19186 0.00034 0.00000 0.02606 0.02633 1.21819 D52 -3.02178 0.00084 0.00000 0.03755 0.03853 -2.98325 D53 0.18621 -0.00071 0.00000 -0.14427 -0.14504 0.04117 D54 -1.75868 0.00077 0.00000 0.00818 0.00964 -1.74904 D55 1.90317 0.00122 0.00000 -0.07434 -0.07446 1.82871 D56 1.91201 -0.00072 0.00000 -0.03253 -0.03484 1.87717 D57 -0.03288 0.00077 0.00000 0.11992 0.11985 0.08696 D58 -2.65421 0.00121 0.00000 0.03741 0.03574 -2.61848 D59 -1.67457 -0.00164 0.00000 -0.11456 -0.11525 -1.78981 D60 2.66372 -0.00016 0.00000 0.03789 0.03944 2.70317 D61 0.04239 0.00029 0.00000 -0.04462 -0.04467 -0.00227 D62 -1.89090 -0.00048 0.00000 -0.00452 -0.00130 -1.89220 D63 1.25721 -0.00067 0.00000 -0.03010 -0.02732 1.22989 D64 2.78258 -0.00085 0.00000 -0.05788 -0.05816 2.72442 D65 -0.35249 -0.00104 0.00000 -0.08347 -0.08418 -0.43668 D66 0.04737 -0.00027 0.00000 0.02025 0.01966 0.06703 D67 -3.08771 -0.00045 0.00000 -0.00534 -0.00636 -3.09407 D68 1.78409 0.00178 0.00000 0.06700 0.06396 1.84806 D69 -1.32092 0.00120 0.00000 0.04809 0.04537 -1.27555 D70 -0.11837 -0.00013 0.00000 0.05430 0.05486 -0.06351 D71 3.05980 -0.00071 0.00000 0.03538 0.03626 3.09607 D72 -2.77698 -0.00011 0.00000 -0.02354 -0.02325 -2.80023 D73 0.40119 -0.00069 0.00000 -0.04246 -0.04184 0.35935 D74 0.00861 0.00038 0.00000 0.02473 0.02477 0.03338 D75 2.19330 -0.00003 0.00000 0.03197 0.03152 2.22481 D76 -2.04765 -0.00005 0.00000 0.03158 0.03120 -2.01645 D77 -2.20551 0.00075 0.00000 0.05391 0.05439 -2.15112 D78 -0.02082 0.00034 0.00000 0.06115 0.06114 0.04031 D79 2.02141 0.00032 0.00000 0.06076 0.06082 2.08223 D80 2.04115 0.00087 0.00000 0.04772 0.04812 2.08927 D81 -2.05735 0.00046 0.00000 0.05496 0.05487 -2.00248 D82 -0.01511 0.00044 0.00000 0.05457 0.05455 0.03944 D83 0.15077 -0.00020 0.00000 -0.04176 -0.04258 0.10819 D84 -3.02424 0.00049 0.00000 -0.02404 -0.02539 -3.04963 D85 -0.12604 0.00043 0.00000 0.01555 0.01634 -0.10970 D86 3.00962 0.00066 0.00000 0.03883 0.03998 3.04960 Item Value Threshold Converged? Maximum Force 0.014864 0.000450 NO RMS Force 0.002008 0.000300 NO Maximum Displacement 0.344680 0.001800 NO RMS Displacement 0.089304 0.001200 NO Predicted change in Energy=-2.959009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086426 0.052789 -0.166510 2 6 0 0.228792 -0.162062 0.162784 3 6 0 -0.737855 2.381770 0.178113 4 6 0 -1.579330 1.339951 -0.158730 5 1 0 -1.646747 -0.727285 -0.644834 6 1 0 -2.523911 1.548911 -0.624907 7 6 0 1.039014 0.849692 -1.646167 8 1 0 0.735190 0.033869 -2.258912 9 6 0 0.532899 2.127340 -1.693021 10 1 0 -0.279708 2.462075 -2.292260 11 1 0 -1.042178 3.398843 0.015380 12 1 0 0.664553 -1.132632 0.011743 13 6 0 0.344621 2.166806 1.219344 14 1 0 1.150832 2.873513 1.092575 15 1 0 -0.107278 2.383387 2.181646 16 6 0 0.879647 0.703313 1.228736 17 1 0 1.955595 0.681660 1.147126 18 1 0 0.634578 0.244114 2.180792 19 6 0 1.598040 3.069281 -1.288936 20 6 0 2.455446 0.943085 -1.209718 21 8 0 2.697947 2.292216 -0.929913 22 8 0 1.601845 4.262010 -1.230639 23 8 0 3.278032 0.096061 -1.076289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372733 0.000000 3 C 2.380004 2.721346 0.000000 4 C 1.378333 2.372492 1.380916 0.000000 5 H 1.072971 2.118814 3.342087 2.124690 0.000000 6 H 2.124823 3.335455 2.128025 1.073880 2.439443 7 C 2.709601 2.225401 2.971957 3.050992 3.271519 8 H 2.774309 2.481822 3.690744 3.387273 2.976277 9 C 3.042403 2.962745 2.276114 2.726819 3.741448 10 H 3.312743 3.629312 2.513780 2.738636 3.841200 11 H 3.351286 3.783799 1.074026 2.134919 4.222122 12 H 2.122010 1.074573 3.787538 3.343312 2.436700 13 C 2.904747 2.559953 1.517276 2.506863 3.976992 14 H 3.814067 3.305962 2.155271 3.372145 4.879629 15 H 3.450255 3.266199 2.100423 2.955175 4.476073 16 C 2.497066 1.519453 2.556822 2.894294 3.455364 17 H 3.372686 2.159315 3.329269 3.825481 4.262993 18 H 2.916897 2.098093 3.234791 3.402295 3.759285 19 C 4.191113 3.797882 2.842765 3.789938 5.035615 20 C 3.798128 2.839560 3.767369 4.188257 4.465111 21 O 4.463104 3.648862 3.611160 4.449340 5.298586 22 O 5.106537 4.837284 3.315733 4.450538 5.982439 23 O 4.458483 3.301484 4.788042 5.097367 5.011736 6 7 8 9 10 6 H 0.000000 7 C 3.771779 0.000000 8 H 3.948045 1.064580 0.000000 9 C 3.289305 1.375040 2.178021 0.000000 10 H 2.941152 2.180881 2.631979 1.063703 0.000000 11 H 2.455146 3.686499 4.433338 2.648815 2.604630 12 H 4.214534 2.611224 2.553740 3.681164 4.372868 13 C 3.465765 3.229261 4.098808 2.918712 3.578873 14 H 4.267089 3.407208 4.412347 2.949265 3.697680 15 H 3.796473 4.279996 5.093971 3.935535 4.477919 16 C 3.966766 2.883036 3.554253 3.268754 4.103018 17 H 4.894711 2.944630 3.675611 3.490056 4.471670 18 H 4.421594 3.895627 4.445818 4.308516 5.075772 19 C 4.443302 2.316614 3.301377 1.478196 2.213888 20 C 5.050052 1.485089 2.210602 2.309163 3.310634 21 O 5.283306 2.312132 3.273955 2.301510 3.278913 22 O 4.974904 3.483297 4.436847 2.431719 2.811948 23 O 5.998088 2.430210 2.805087 3.470189 4.442310 11 12 13 14 15 11 H 0.000000 12 H 4.842231 0.000000 13 C 2.211483 3.528023 0.000000 14 H 2.499123 4.177782 1.079575 0.000000 15 H 2.568638 4.203164 1.084963 1.734688 0.000000 16 C 3.525837 2.213150 1.558253 2.191312 2.169033 17 H 4.201259 2.499508 2.192284 2.335559 2.867324 18 H 4.177659 2.569261 2.169148 2.892140 2.264252 19 C 2.963208 4.496580 2.945673 2.431031 3.927277 20 C 4.445783 3.001310 3.442880 3.275535 4.488138 21 O 4.013320 4.092797 3.189542 2.611882 4.190394 22 O 3.047701 5.614640 3.460189 2.743840 4.253706 23 O 5.546560 3.086061 4.261786 4.116211 5.225546 16 17 18 19 20 16 C 0.000000 17 H 1.079256 0.000000 18 H 1.085050 1.733493 0.000000 19 C 3.528819 3.429720 4.576990 0.000000 20 C 2.913194 2.423409 3.911481 2.293934 0.000000 21 O 3.238919 2.731130 4.257781 1.393744 1.399018 22 O 4.385706 4.312518 5.358820 1.194159 3.427001 23 O 3.381442 2.652422 4.197422 3.421641 1.188234 21 22 23 21 O 0.000000 22 O 2.274195 0.000000 23 O 2.276185 4.493168 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 2.312566 0.600857 -0.693668 2 6 0 1.413949 1.329143 0.045577 3 6 0 1.330674 -1.388125 0.169037 4 6 0 2.273629 -0.775569 -0.632549 5 1 0 2.868357 1.081963 -1.475269 6 1 0 2.806649 -1.354139 -1.363552 7 6 0 -0.360259 0.681307 -1.131244 8 1 0 -0.062282 1.294137 -1.949156 9 6 0 -0.406789 -0.692937 -1.126583 10 1 0 -0.083508 -1.337444 -1.908609 11 1 0 1.159820 -2.445803 0.093832 12 1 0 1.330561 2.389123 -0.109976 13 6 0 0.916284 -0.735650 1.474673 14 1 0 -0.065468 -1.065815 1.779036 15 1 0 1.609476 -1.091537 2.229639 16 6 0 0.989338 0.819653 1.412640 17 1 0 0.057409 1.265870 1.724397 18 1 0 1.744254 1.165587 2.111041 19 6 0 -1.475507 -1.123288 -0.200459 20 6 0 -1.410338 1.169720 -0.201579 21 8 0 -1.980881 0.035580 0.386179 22 8 0 -1.878974 -2.214213 0.069933 23 8 0 -1.748464 2.277057 0.065582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2013758 0.8998322 0.6851515 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1196763556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998714 -0.036012 -0.000340 -0.035694 Ang= -5.81 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602979099 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0019 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 0.002896568 -0.011722794 -0.000563705 2 6 0.004240950 0.000925452 -0.001607402 3 6 -0.001426662 -0.005730842 -0.005560232 4 6 -0.002492247 0.018042771 0.001885363 5 1 -0.000828086 -0.000171345 0.000465357 6 1 0.000345164 0.000144415 0.000331891 7 6 0.000932574 -0.002141949 0.000017617 8 1 0.000320942 0.000028156 0.000580740 9 6 -0.006288786 0.001082733 0.004661142 10 1 0.001705626 0.000697458 -0.000953628 11 1 -0.000728882 -0.000474577 0.000370051 12 1 0.000262332 0.000606138 0.000162146 13 6 0.001071016 0.000485505 -0.001159033 14 1 -0.000632467 0.000387908 0.001076529 15 1 0.000065987 -0.000328463 -0.000181261 16 6 0.000174326 -0.000501838 0.000260252 17 1 -0.000126181 -0.001015277 0.000529481 18 1 -0.000152078 0.000592616 -0.000004510 19 6 -0.003240582 0.003291387 -0.001799064 20 6 -0.007085373 0.003565539 -0.002629703 21 8 0.003453248 -0.001900956 0.001795840 22 8 0.002198226 -0.005131999 0.000719073 23 8 0.005334383 -0.000730041 0.001603056 ------------------------------------------------------------------- Cartesian Forces: Max 0.018042771 RMS 0.003461781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012059136 RMS 0.001499506 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 28 30 31 34 35 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05108 0.00014 0.00392 0.00571 0.01259 Eigenvalues --- 0.01463 0.01794 0.01853 0.02295 0.02363 Eigenvalues --- 0.02739 0.03072 0.03141 0.03435 0.03588 Eigenvalues --- 0.03903 0.04352 0.04728 0.04805 0.04931 Eigenvalues --- 0.05305 0.05528 0.05645 0.05977 0.06972 Eigenvalues --- 0.08196 0.09239 0.09754 0.10013 0.10275 Eigenvalues --- 0.11387 0.11895 0.12255 0.12934 0.13585 Eigenvalues --- 0.15351 0.17477 0.18632 0.21011 0.23613 Eigenvalues --- 0.25536 0.26887 0.28075 0.29025 0.29502 Eigenvalues --- 0.29628 0.29922 0.30015 0.30090 0.30182 Eigenvalues --- 0.30323 0.30760 0.30874 0.31476 0.31933 Eigenvalues --- 0.33472 0.36290 0.36697 0.41292 0.43722 Eigenvalues --- 0.71745 0.81913 0.98725 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D33 D3 1 0.60479 0.55307 -0.14714 0.13377 -0.12638 D46 D20 D60 D65 D34 1 -0.12354 0.12231 0.11973 0.11729 0.11520 RFO step: Lambda0=1.074545198D-04 Lambda=-1.30775468D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02107049 RMS(Int)= 0.00030084 Iteration 2 RMS(Cart)= 0.00032112 RMS(Int)= 0.00014612 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59409 0.00188 0.00000 -0.00634 -0.00628 2.58781 R2 2.60467 0.01206 0.00000 0.03367 0.03381 2.63848 R3 2.02762 0.00035 0.00000 0.00051 0.00051 2.02813 R4 4.20540 -0.00195 0.00000 0.07141 0.07136 4.27676 R5 2.03065 -0.00046 0.00000 -0.00123 -0.00123 2.02942 R6 2.87135 -0.00028 0.00000 -0.00233 -0.00236 2.86899 R7 2.60955 -0.00690 0.00000 -0.01946 -0.01938 2.59017 R8 4.30123 -0.00280 0.00000 -0.04448 -0.04444 4.25679 R9 2.02961 -0.00030 0.00000 -0.00007 -0.00007 2.02955 R10 2.86724 0.00107 0.00000 0.00366 0.00360 2.87084 R11 2.02934 -0.00042 0.00000 -0.00162 -0.00162 2.02772 R12 2.01177 -0.00045 0.00000 -0.00237 -0.00237 2.00939 R13 2.59845 0.00256 0.00000 -0.00311 -0.00297 2.59548 R14 2.80641 -0.00003 0.00000 -0.00737 -0.00726 2.79915 R15 2.01011 -0.00055 0.00000 -0.00041 -0.00041 2.00970 R16 2.79339 0.00001 0.00000 0.00647 0.00646 2.79985 R17 2.04010 -0.00034 0.00000 -0.00161 -0.00161 2.03849 R18 2.05028 -0.00025 0.00000 -0.00054 -0.00054 2.04974 R19 2.94467 0.00093 0.00000 0.00149 0.00138 2.94605 R20 2.03950 -0.00015 0.00000 -0.00047 -0.00047 2.03903 R21 2.05045 -0.00022 0.00000 -0.00041 -0.00041 2.05003 R22 2.63379 0.00086 0.00000 0.00283 0.00267 2.63646 R23 2.25663 -0.00508 0.00000 -0.00567 -0.00567 2.25096 R24 2.64376 -0.00252 0.00000 -0.00401 -0.00411 2.63965 R25 2.24544 0.00439 0.00000 0.00648 0.00648 2.25191 A1 2.07994 -0.00151 0.00000 -0.00229 -0.00235 2.07759 A2 2.08689 0.00126 0.00000 0.00686 0.00689 2.09377 A3 2.08829 0.00027 0.00000 -0.00245 -0.00246 2.08583 A4 1.65357 -0.00002 0.00000 -0.00911 -0.00919 1.64438 A5 2.08999 0.00031 0.00000 0.00521 0.00515 2.09513 A6 2.08237 -0.00034 0.00000 0.00500 0.00491 2.08728 A7 1.72009 0.00039 0.00000 -0.00767 -0.00757 1.71252 A8 1.72680 -0.00016 0.00000 -0.00791 -0.00789 1.71891 A9 2.02563 -0.00007 0.00000 0.00059 0.00039 2.02602 A10 1.62617 0.00100 0.00000 0.01994 0.01983 1.64600 A11 2.09996 -0.00112 0.00000 -0.00551 -0.00562 2.09434 A12 2.08891 0.00088 0.00000 -0.00123 -0.00133 2.08759 A13 1.71074 0.00062 0.00000 0.00434 0.00443 1.71518 A14 1.72137 -0.00114 0.00000 0.00012 0.00017 1.72153 A15 2.02672 0.00004 0.00000 -0.00290 -0.00303 2.02369 A16 2.08060 -0.00065 0.00000 -0.00432 -0.00435 2.07625 A17 2.08727 0.00054 0.00000 -0.00529 -0.00527 2.08200 A18 2.08872 0.00012 0.00000 0.00940 0.00941 2.09813 A19 1.58635 0.00036 0.00000 -0.01746 -0.01709 1.56926 A20 1.89244 -0.00015 0.00000 -0.01823 -0.01839 1.87405 A21 1.70818 -0.00040 0.00000 -0.02191 -0.02182 1.68636 A22 2.19863 0.00039 0.00000 0.01430 0.01352 2.21215 A23 2.08236 0.00002 0.00000 0.00844 0.00760 2.08996 A24 1.87826 -0.00034 0.00000 0.00728 0.00701 1.88527 A25 1.85600 0.00102 0.00000 0.01940 0.01920 1.87520 A26 1.57223 -0.00024 0.00000 0.01162 0.01167 1.58389 A27 1.67734 0.00011 0.00000 0.00742 0.00753 1.68487 A28 2.20530 0.00098 0.00000 0.00241 0.00175 2.20705 A29 1.89394 -0.00161 0.00000 -0.00892 -0.00886 1.88508 A30 2.09896 0.00027 0.00000 -0.01085 -0.01112 2.08784 A31 1.93848 -0.00008 0.00000 0.00504 0.00496 1.94344 A32 1.85796 -0.00060 0.00000 -0.00786 -0.00788 1.85008 A33 1.96292 0.00126 0.00000 0.00209 0.00204 1.96496 A34 1.85930 -0.00006 0.00000 -0.00306 -0.00302 1.85628 A35 1.93811 -0.00043 0.00000 0.01038 0.01028 1.94839 A36 1.90196 -0.00017 0.00000 -0.00809 -0.00804 1.89392 A37 1.96448 0.00003 0.00000 -0.00016 -0.00016 1.96432 A38 1.94181 -0.00042 0.00000 0.00185 0.00181 1.94362 A39 1.85227 0.00037 0.00000 -0.00240 -0.00243 1.84984 A40 1.93980 0.00037 0.00000 0.00985 0.00978 1.94958 A41 1.90203 -0.00018 0.00000 -0.00858 -0.00853 1.89350 A42 1.85774 -0.00017 0.00000 -0.00164 -0.00160 1.85614 A43 1.85855 0.00130 0.00000 0.00311 0.00310 1.86165 A44 2.28115 0.00206 0.00000 0.00511 0.00511 2.28626 A45 2.14335 -0.00337 0.00000 -0.00826 -0.00826 2.13509 A46 1.85954 0.00146 0.00000 0.00168 0.00186 1.86139 A47 2.27634 0.00320 0.00000 0.01159 0.01150 2.28784 A48 2.14715 -0.00466 0.00000 -0.01330 -0.01339 2.13376 A49 1.92767 -0.00085 0.00000 -0.00444 -0.00453 1.92314 D1 -1.18173 0.00041 0.00000 0.00596 0.00601 -1.17572 D2 -2.97364 -0.00011 0.00000 0.01934 0.01938 -2.95425 D3 0.61639 0.00014 0.00000 -0.00762 -0.00766 0.60874 D4 1.70676 0.00052 0.00000 0.01497 0.01503 1.72179 D5 -0.08514 0.00000 0.00000 0.02835 0.02840 -0.05674 D6 -2.77830 0.00025 0.00000 0.00139 0.00136 -2.77694 D7 0.00164 0.00002 0.00000 0.00420 0.00422 0.00585 D8 2.89677 0.00005 0.00000 0.00459 0.00460 2.90137 D9 -2.88665 -0.00023 0.00000 -0.00619 -0.00614 -2.89278 D10 0.00849 -0.00021 0.00000 -0.00580 -0.00575 0.00274 D11 -1.27250 -0.00044 0.00000 0.02420 0.02410 -1.24840 D12 0.97267 0.00010 0.00000 0.02693 0.02666 0.99933 D13 2.92043 -0.00049 0.00000 0.02070 0.02076 2.94119 D14 0.84042 -0.00005 0.00000 0.02606 0.02601 0.86644 D15 3.08559 0.00049 0.00000 0.02879 0.02858 3.11417 D16 -1.24983 -0.00009 0.00000 0.02256 0.02267 -1.22716 D17 2.90434 -0.00006 0.00000 0.02266 0.02255 2.92689 D18 -1.13368 0.00048 0.00000 0.02540 0.02512 -1.10856 D19 0.81408 -0.00010 0.00000 0.01917 0.01921 0.83329 D20 -0.59874 -0.00034 0.00000 0.01843 0.01840 -0.58034 D21 -2.78908 -0.00052 0.00000 0.00398 0.00402 -2.78506 D22 1.48035 -0.00031 0.00000 0.00635 0.00639 1.48673 D23 1.15740 -0.00055 0.00000 0.00428 0.00411 1.16151 D24 -1.03294 -0.00073 0.00000 -0.01017 -0.01028 -1.04322 D25 -3.04670 -0.00051 0.00000 -0.00780 -0.00791 -3.05461 D26 2.97523 -0.00020 0.00000 -0.00867 -0.00874 2.96649 D27 0.78488 -0.00038 0.00000 -0.02313 -0.02312 0.76176 D28 -1.22888 -0.00017 0.00000 -0.02076 -0.02075 -1.24963 D29 1.17539 -0.00060 0.00000 0.00145 0.00147 1.17686 D30 -1.71954 -0.00068 0.00000 0.00316 0.00320 -1.71634 D31 2.94168 0.00055 0.00000 0.01769 0.01764 2.95933 D32 0.04675 0.00046 0.00000 0.01940 0.01938 0.06613 D33 -0.60139 -0.00001 0.00000 -0.01032 -0.01030 -0.61169 D34 2.78687 -0.00010 0.00000 -0.00860 -0.00857 2.77830 D35 -1.04127 -0.00164 0.00000 0.02268 0.02292 -1.01836 D36 1.19592 -0.00044 0.00000 0.03410 0.03420 1.23012 D37 -2.98480 -0.00019 0.00000 0.02510 0.02508 -2.95972 D38 3.12615 -0.00079 0.00000 0.02370 0.02384 -3.13319 D39 -0.91984 0.00041 0.00000 0.03513 0.03513 -0.88471 D40 1.18262 0.00065 0.00000 0.02612 0.02601 1.20863 D41 1.06482 -0.00071 0.00000 0.02562 0.02586 1.09068 D42 -2.98118 0.00049 0.00000 0.03704 0.03715 -2.94403 D43 -0.87871 0.00074 0.00000 0.02803 0.02802 -0.85069 D44 2.72780 0.00123 0.00000 0.04280 0.04279 2.77059 D45 -1.53824 0.00077 0.00000 0.03728 0.03725 -1.50099 D46 0.54350 0.00090 0.00000 0.02355 0.02359 0.56710 D47 1.00550 0.00052 0.00000 0.01959 0.01968 1.02518 D48 3.02265 0.00007 0.00000 0.01406 0.01414 3.03679 D49 -1.17880 0.00020 0.00000 0.00034 0.00048 -1.17831 D50 -0.79895 0.00042 0.00000 0.01533 0.01534 -0.78361 D51 1.21819 -0.00004 0.00000 0.00981 0.00980 1.22799 D52 -2.98325 0.00009 0.00000 -0.00392 -0.00386 -2.98711 D53 0.04117 -0.00039 0.00000 -0.03043 -0.03038 0.01079 D54 -1.74904 -0.00136 0.00000 -0.06284 -0.06278 -1.81182 D55 1.82871 -0.00044 0.00000 -0.01756 -0.01753 1.81117 D56 1.87717 0.00019 0.00000 -0.06160 -0.06185 1.81533 D57 0.08696 -0.00079 0.00000 -0.09401 -0.09424 -0.00728 D58 -2.61848 0.00013 0.00000 -0.04872 -0.04900 -2.66747 D59 -1.78981 0.00028 0.00000 -0.00110 -0.00107 -1.79088 D60 2.70317 -0.00069 0.00000 -0.03352 -0.03347 2.66970 D61 -0.00227 0.00022 0.00000 0.01177 0.01178 0.00951 D62 -1.89220 0.00053 0.00000 0.02336 0.02345 -1.86875 D63 1.22989 0.00015 0.00000 0.02170 0.02181 1.25170 D64 2.72442 0.00034 0.00000 0.05469 0.05463 2.77905 D65 -0.43668 -0.00004 0.00000 0.05302 0.05299 -0.38369 D66 0.06703 0.00011 0.00000 -0.00316 -0.00325 0.06378 D67 -3.09407 -0.00026 0.00000 -0.00483 -0.00489 -3.09896 D68 1.84806 0.00039 0.00000 0.00570 0.00552 1.85358 D69 -1.27555 0.00054 0.00000 0.00831 0.00823 -1.26732 D70 -0.06351 -0.00038 0.00000 -0.01610 -0.01605 -0.07956 D71 3.09607 -0.00024 0.00000 -0.01348 -0.01334 3.08272 D72 -2.80023 0.00021 0.00000 0.02207 0.02182 -2.77841 D73 0.35935 0.00036 0.00000 0.02468 0.02452 0.38387 D74 0.03338 0.00050 0.00000 -0.02374 -0.02372 0.00965 D75 2.22481 0.00025 0.00000 -0.01364 -0.01364 2.21117 D76 -2.01645 0.00014 0.00000 -0.01512 -0.01515 -2.03161 D77 -2.15112 -0.00002 0.00000 -0.04006 -0.04005 -2.19118 D78 0.04031 -0.00027 0.00000 -0.02996 -0.02997 0.01034 D79 2.08223 -0.00038 0.00000 -0.03144 -0.03148 2.05075 D80 2.08927 0.00041 0.00000 -0.03746 -0.03742 2.05185 D81 -2.00248 0.00016 0.00000 -0.02736 -0.02734 -2.02981 D82 0.03944 0.00006 0.00000 -0.02884 -0.02885 0.01059 D83 0.10819 0.00046 0.00000 0.01398 0.01393 0.12212 D84 -3.04963 0.00039 0.00000 0.01178 0.01167 -3.03796 D85 -0.10970 -0.00031 0.00000 -0.00683 -0.00676 -0.11646 D86 3.04960 -0.00007 0.00000 -0.00565 -0.00562 3.04398 Item Value Threshold Converged? Maximum Force 0.012059 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.089528 0.001800 NO RMS Displacement 0.021109 0.001200 NO Predicted change in Energy=-6.460955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079359 0.038320 -0.153760 2 6 0 0.233387 -0.166229 0.178113 3 6 0 -0.742922 2.377349 0.157988 4 6 0 -1.581504 1.341101 -0.160890 5 1 0 -1.644323 -0.748527 -0.615858 6 1 0 -2.528054 1.536313 -0.627058 7 6 0 1.034814 0.859972 -1.672978 8 1 0 0.706767 0.041245 -2.266889 9 6 0 0.530674 2.137517 -1.684462 10 1 0 -0.260947 2.498990 -2.295754 11 1 0 -1.057538 3.391591 -0.002593 12 1 0 0.683050 -1.129281 0.024363 13 6 0 0.335356 2.174280 1.208700 14 1 0 1.127424 2.899027 1.103774 15 1 0 -0.137008 2.374223 2.164428 16 6 0 0.888372 0.716773 1.225129 17 1 0 1.963753 0.697040 1.138941 18 1 0 0.650650 0.269404 2.184403 19 6 0 1.611070 3.060049 -1.263910 20 6 0 2.447271 0.928744 -1.232148 21 8 0 2.702777 2.264758 -0.914412 22 8 0 1.636671 4.248198 -1.183263 23 8 0 3.273221 0.077854 -1.114463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369409 0.000000 3 C 2.383576 2.724587 0.000000 4 C 1.396223 2.383442 1.370661 0.000000 5 H 1.073241 2.120201 3.344018 2.139506 0.000000 6 H 2.136987 3.342530 2.123755 1.073022 2.449816 7 C 2.729994 2.263165 2.969043 3.059904 3.298871 8 H 2.766870 2.499034 3.665926 3.370614 2.979474 9 C 3.056450 2.977384 2.252596 2.723388 3.768524 10 H 3.363456 3.669848 2.503587 2.764457 3.909239 11 H 3.356748 3.789093 1.073991 2.122288 4.226226 12 H 2.121581 1.073920 3.787837 3.356384 2.443669 13 C 2.901731 2.559393 1.519183 2.498863 3.973781 14 H 3.825563 3.324447 2.159828 3.371172 4.893298 15 H 3.423224 3.246003 2.095935 2.925921 4.444497 16 C 2.496717 1.518203 2.560747 2.900194 3.457004 17 H 3.371278 2.159303 3.333436 3.830564 4.264644 18 H 2.917762 2.095014 3.239110 3.410491 3.760923 19 C 4.195437 3.792930 2.833576 3.789982 5.052010 20 C 3.793797 2.844132 3.769385 4.189112 4.464772 21 O 4.454231 3.633345 3.610479 4.447021 5.297763 22 O 5.114662 4.828014 3.310815 4.455682 6.004509 23 O 4.457518 3.312238 4.799605 5.106216 5.011362 6 7 8 9 10 6 H 0.000000 7 C 3.774310 0.000000 8 H 3.922798 1.063325 0.000000 9 C 3.291712 1.373466 2.182793 0.000000 10 H 2.975075 2.180190 2.641556 1.063487 0.000000 11 H 2.448353 3.684728 4.411874 2.631312 2.586481 12 H 4.223852 2.638529 2.573039 3.689888 4.408903 13 C 3.460654 3.243565 4.094814 2.899981 3.569624 14 H 4.267938 3.446255 4.439059 2.951317 3.693833 15 H 3.769826 4.288567 5.078515 3.913539 4.463648 16 C 3.971676 2.905336 3.561392 3.257635 4.110213 17 H 4.898925 2.965866 3.689140 3.478548 4.471403 18 H 4.428717 3.921191 4.457489 4.297948 5.086637 19 C 4.456423 2.310789 3.307100 1.481616 2.209963 20 C 5.048676 1.481247 2.210813 2.310642 3.306263 21 O 5.289121 2.308884 3.279826 2.308072 3.278205 22 O 5.000862 3.475935 4.442682 2.435037 2.810395 23 O 6.001621 2.436003 2.813558 3.476877 4.443837 11 12 13 14 15 11 H 0.000000 12 H 4.844446 0.000000 13 C 2.211160 3.526622 0.000000 14 H 2.498145 4.194027 1.078721 0.000000 15 H 2.564838 4.186516 1.084676 1.731819 0.000000 16 C 3.528246 2.211767 1.558982 2.198660 2.163522 17 H 4.206175 2.493578 2.199723 2.355723 2.877111 18 H 4.177189 2.573547 2.163322 2.882705 2.247458 19 C 2.970237 4.480107 2.919903 2.421935 3.908918 20 C 4.456580 2.987769 3.459666 3.328745 4.506067 21 O 4.030029 4.059569 3.181269 2.637634 4.189943 22 O 3.063743 5.593303 3.422870 2.703726 4.226672 23 O 5.565301 3.076213 4.292218 4.181391 5.258716 16 17 18 19 20 16 C 0.000000 17 H 1.079010 0.000000 18 H 1.084830 1.732080 0.000000 19 C 3.494074 3.388494 4.538829 0.000000 20 C 2.917758 2.430955 3.916044 2.289695 0.000000 21 O 3.204054 2.687035 4.218450 1.395156 1.396844 22 O 4.339501 4.255624 5.305112 1.191158 3.417344 23 O 3.401384 2.678792 4.218659 3.417392 1.191661 21 22 23 21 O 0.000000 22 O 2.267795 0.000000 23 O 2.268915 4.480490 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 2.309356 0.659998 -0.664666 2 6 0 1.397782 1.349576 0.089520 3 6 0 1.349325 -1.374369 0.123450 4 6 0 2.287594 -0.735919 -0.645150 5 1 0 2.872367 1.169372 -1.423219 6 1 0 2.837326 -1.279953 -1.388924 7 6 0 -0.378183 0.681125 -1.143782 8 1 0 -0.058507 1.308058 -1.940916 9 6 0 -0.391373 -0.692237 -1.133074 10 1 0 -0.088435 -1.333284 -1.925722 11 1 0 1.205218 -2.434068 0.024822 12 1 0 1.283274 2.409294 -0.041592 13 6 0 0.925481 -0.766450 1.449613 14 1 0 -0.037227 -1.139067 1.762646 15 1 0 1.642687 -1.119020 2.182984 16 6 0 0.960673 0.792038 1.432288 17 1 0 0.019389 1.215918 1.746251 18 1 0 1.701311 1.127439 2.150493 19 6 0 -1.455259 -1.132804 -0.200748 20 6 0 -1.424068 1.156664 -0.208860 21 8 0 -1.970047 0.020243 0.392494 22 8 0 -1.850768 -2.222038 0.074932 23 8 0 -1.787357 2.257993 0.065277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028233 0.9000132 0.6856926 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1844467524 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.006545 0.000744 -0.006428 Ang= -1.05 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603575388 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0019 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 -0.000477848 -0.000920397 0.000138394 2 6 0.001151430 0.000253016 -0.000472931 3 6 0.000126869 0.000199184 -0.000260233 4 6 -0.000368062 0.000005984 0.000060784 5 1 -0.000170321 0.000267141 -0.000142755 6 1 0.000019704 0.000371164 -0.000078871 7 6 -0.000056021 -0.000745750 0.000743700 8 1 0.000133836 0.000334272 -0.000352127 9 6 -0.000539030 -0.000030150 -0.000485245 10 1 0.000082232 0.000055361 0.000019252 11 1 0.000063051 0.000049477 -0.000015004 12 1 0.000007093 -0.000057651 0.000256538 13 6 -0.000119427 -0.000094526 -0.000188574 14 1 0.000096727 0.000076880 0.000279155 15 1 0.000093912 0.000081675 0.000020429 16 6 -0.000123230 0.000138354 0.000100898 17 1 0.000032785 -0.000021104 0.000088665 18 1 0.000174272 -0.000028718 0.000008586 19 6 -0.000368361 -0.000106351 0.000183168 20 6 0.000225317 -0.000207432 0.000161171 21 8 0.000223166 -0.000505017 -0.000145282 22 8 0.000289072 -0.000095681 0.000128309 23 8 -0.000497167 0.000980269 -0.000048027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151430 RMS 0.000327789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049282 RMS 0.000175183 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 24 25 30 31 33 34 37 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03324 0.00026 0.00346 0.00832 0.01261 Eigenvalues --- 0.01395 0.01791 0.01853 0.02272 0.02352 Eigenvalues --- 0.02707 0.03076 0.03100 0.03429 0.03565 Eigenvalues --- 0.03893 0.04352 0.04731 0.04816 0.04931 Eigenvalues --- 0.05301 0.05549 0.05668 0.05975 0.06966 Eigenvalues --- 0.08201 0.09239 0.09768 0.10053 0.10269 Eigenvalues --- 0.11389 0.11896 0.12358 0.12949 0.13602 Eigenvalues --- 0.15409 0.17488 0.18684 0.21026 0.23638 Eigenvalues --- 0.25566 0.26920 0.28098 0.29027 0.29516 Eigenvalues --- 0.29640 0.29933 0.30019 0.30091 0.30189 Eigenvalues --- 0.30324 0.30778 0.30876 0.31554 0.32023 Eigenvalues --- 0.33497 0.36416 0.36721 0.41316 0.43950 Eigenvalues --- 0.71813 0.82846 0.98899 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D3 1 0.58702 0.54828 -0.15406 0.13499 -0.13330 D33 D46 D20 D65 D34 1 0.12665 -0.12279 0.12191 0.11971 0.11316 RFO step: Lambda0=6.191606867D-06 Lambda=-4.29833417D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02369368 RMS(Int)= 0.00019430 Iteration 2 RMS(Cart)= 0.00026109 RMS(Int)= 0.00005261 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58781 0.00088 0.00000 0.00169 0.00171 2.58952 R2 2.63848 0.00057 0.00000 0.00017 0.00020 2.63868 R3 2.02813 -0.00004 0.00000 -0.00010 -0.00010 2.02804 R4 4.27676 -0.00024 0.00000 -0.00563 -0.00565 4.27111 R5 2.02942 0.00002 0.00000 0.00027 0.00027 2.02969 R6 2.86899 0.00020 0.00000 0.00137 0.00137 2.87036 R7 2.59017 0.00013 0.00000 0.00049 0.00051 2.59068 R8 4.25679 -0.00024 0.00000 0.01286 0.01285 4.26964 R9 2.02955 0.00003 0.00000 -0.00004 -0.00004 2.02950 R10 2.87084 0.00019 0.00000 -0.00104 -0.00103 2.86981 R11 2.02772 0.00008 0.00000 0.00030 0.00030 2.02802 R12 2.00939 -0.00010 0.00000 0.00010 0.00010 2.00950 R13 2.59548 0.00019 0.00000 -0.00006 -0.00012 2.59535 R14 2.79915 -0.00012 0.00000 -0.00002 -0.00002 2.79914 R15 2.00970 -0.00005 0.00000 -0.00024 -0.00024 2.00946 R16 2.79985 0.00005 0.00000 0.00013 0.00012 2.79997 R17 2.03849 0.00010 0.00000 0.00079 0.00079 2.03928 R18 2.04974 -0.00001 0.00000 0.00028 0.00028 2.05002 R19 2.94605 0.00007 0.00000 -0.00037 -0.00035 2.94570 R20 2.03903 0.00003 0.00000 -0.00027 -0.00027 2.03876 R21 2.05003 -0.00002 0.00000 -0.00006 -0.00006 2.04997 R22 2.63646 -0.00004 0.00000 0.00009 0.00009 2.63656 R23 2.25096 -0.00008 0.00000 0.00058 0.00058 2.25154 R24 2.63965 -0.00064 0.00000 -0.00250 -0.00249 2.63717 R25 2.25191 -0.00105 0.00000 -0.00178 -0.00178 2.25013 A1 2.07759 -0.00025 0.00000 -0.00057 -0.00062 2.07697 A2 2.09377 0.00041 0.00000 0.00144 0.00146 2.09523 A3 2.08583 -0.00018 0.00000 -0.00215 -0.00214 2.08369 A4 1.64438 -0.00001 0.00000 -0.00345 -0.00349 1.64089 A5 2.09513 0.00004 0.00000 0.00076 0.00077 2.09590 A6 2.08728 -0.00003 0.00000 0.00164 0.00161 2.08890 A7 1.71252 0.00008 0.00000 0.00028 0.00035 1.71287 A8 1.71891 0.00002 0.00000 0.00363 0.00357 1.72249 A9 2.02602 -0.00005 0.00000 -0.00250 -0.00248 2.02354 A10 1.64600 -0.00001 0.00000 0.00095 0.00092 1.64692 A11 2.09434 -0.00002 0.00000 0.00043 0.00044 2.09478 A12 2.08759 0.00006 0.00000 -0.00220 -0.00222 2.08537 A13 1.71518 0.00003 0.00000 -0.00079 -0.00071 1.71446 A14 1.72153 -0.00001 0.00000 -0.00032 -0.00038 1.72116 A15 2.02369 -0.00005 0.00000 0.00179 0.00182 2.02550 A16 2.07625 0.00003 0.00000 0.00055 0.00050 2.07675 A17 2.08200 0.00032 0.00000 0.00186 0.00188 2.08387 A18 2.09813 -0.00037 0.00000 -0.00231 -0.00228 2.09584 A19 1.56926 0.00021 0.00000 0.01396 0.01405 1.58331 A20 1.87405 0.00003 0.00000 -0.00187 -0.00211 1.87194 A21 1.68636 -0.00010 0.00000 -0.01189 -0.01178 1.67458 A22 2.21215 -0.00008 0.00000 -0.00292 -0.00290 2.20925 A23 2.08996 0.00009 0.00000 0.00124 0.00128 2.09124 A24 1.88527 -0.00008 0.00000 0.00063 0.00059 1.88586 A25 1.87520 0.00010 0.00000 0.00193 0.00171 1.87691 A26 1.58389 0.00003 0.00000 -0.00836 -0.00827 1.57563 A27 1.68487 -0.00019 0.00000 0.00286 0.00296 1.68783 A28 2.20705 0.00014 0.00000 0.00229 0.00232 2.20937 A29 1.88508 -0.00019 0.00000 -0.00103 -0.00104 1.88404 A30 2.08784 0.00008 0.00000 0.00093 0.00092 2.08876 A31 1.94344 0.00011 0.00000 0.00050 0.00054 1.94398 A32 1.85008 -0.00002 0.00000 -0.00090 -0.00086 1.84922 A33 1.96496 0.00008 0.00000 -0.00055 -0.00068 1.96428 A34 1.85628 -0.00009 0.00000 -0.00101 -0.00103 1.85525 A35 1.94839 -0.00013 0.00000 0.00182 0.00184 1.95023 A36 1.89392 0.00005 0.00000 -0.00006 -0.00001 1.89391 A37 1.96432 0.00005 0.00000 0.00121 0.00108 1.96540 A38 1.94362 0.00001 0.00000 0.00190 0.00194 1.94556 A39 1.84984 0.00000 0.00000 -0.00033 -0.00029 1.84955 A40 1.94958 -0.00006 0.00000 -0.00091 -0.00090 1.94868 A41 1.89350 0.00006 0.00000 -0.00027 -0.00021 1.89328 A42 1.85614 -0.00006 0.00000 -0.00182 -0.00184 1.85430 A43 1.86165 0.00006 0.00000 0.00061 0.00057 1.86222 A44 2.28626 0.00033 0.00000 0.00126 0.00128 2.28755 A45 2.13509 -0.00039 0.00000 -0.00186 -0.00184 2.13325 A46 1.86139 0.00022 0.00000 -0.00028 -0.00030 1.86109 A47 2.28784 0.00026 0.00000 0.00044 0.00046 2.28830 A48 2.13376 -0.00048 0.00000 -0.00015 -0.00014 2.13362 A49 1.92314 0.00000 0.00000 0.00042 0.00041 1.92356 D1 -1.17572 0.00004 0.00000 -0.00236 -0.00227 -1.17799 D2 -2.95425 -0.00005 0.00000 -0.00074 -0.00072 -2.95497 D3 0.60874 0.00005 0.00000 0.00014 0.00013 0.60887 D4 1.72179 -0.00008 0.00000 -0.00858 -0.00852 1.71327 D5 -0.05674 -0.00018 0.00000 -0.00696 -0.00697 -0.06371 D6 -2.77694 -0.00008 0.00000 -0.00608 -0.00612 -2.78306 D7 0.00585 -0.00003 0.00000 -0.01047 -0.01047 -0.00462 D8 2.90137 -0.00013 0.00000 -0.01035 -0.01037 2.89100 D9 -2.89278 0.00001 0.00000 -0.00480 -0.00477 -2.89756 D10 0.00274 -0.00009 0.00000 -0.00467 -0.00467 -0.00194 D11 -1.24840 0.00003 0.00000 0.02832 0.02828 -1.22013 D12 0.99933 0.00003 0.00000 0.03029 0.03029 1.02962 D13 2.94119 -0.00009 0.00000 0.02598 0.02598 2.96717 D14 0.86644 0.00008 0.00000 0.02841 0.02839 0.89482 D15 3.11417 0.00009 0.00000 0.03039 0.03040 -3.13861 D16 -1.22716 -0.00003 0.00000 0.02607 0.02609 -1.20107 D17 2.92689 0.00006 0.00000 0.02676 0.02676 2.95365 D18 -1.10856 0.00006 0.00000 0.02873 0.02877 -1.07979 D19 0.83329 -0.00005 0.00000 0.02442 0.02447 0.85775 D20 -0.58034 -0.00008 0.00000 0.01985 0.01984 -0.56049 D21 -2.78506 -0.00005 0.00000 0.01859 0.01863 -2.76644 D22 1.48673 0.00002 0.00000 0.01998 0.02000 1.50673 D23 1.16151 -0.00009 0.00000 0.01838 0.01830 1.17981 D24 -1.04322 -0.00007 0.00000 0.01712 0.01708 -1.02614 D25 -3.05461 0.00001 0.00000 0.01851 0.01845 -3.03616 D26 2.96649 0.00000 0.00000 0.01998 0.01995 2.98643 D27 0.76176 0.00002 0.00000 0.01872 0.01873 0.78049 D28 -1.24963 0.00010 0.00000 0.02011 0.02010 -1.22953 D29 1.17686 -0.00002 0.00000 -0.00034 -0.00043 1.17643 D30 -1.71634 -0.00002 0.00000 -0.00107 -0.00113 -1.71747 D31 2.95933 0.00000 0.00000 -0.00059 -0.00062 2.95871 D32 0.06613 0.00000 0.00000 -0.00133 -0.00133 0.06481 D33 -0.61169 -0.00002 0.00000 -0.00009 -0.00008 -0.61177 D34 2.77830 -0.00002 0.00000 -0.00083 -0.00079 2.77751 D35 -1.01836 -0.00019 0.00000 0.02912 0.02912 -0.98923 D36 1.23012 0.00000 0.00000 0.02866 0.02868 1.25880 D37 -2.95972 0.00007 0.00000 0.02867 0.02869 -2.93103 D38 -3.13319 -0.00017 0.00000 0.02861 0.02860 -3.10459 D39 -0.88471 0.00002 0.00000 0.02815 0.02816 -0.85656 D40 1.20863 0.00009 0.00000 0.02816 0.02816 1.23679 D41 1.09068 -0.00013 0.00000 0.02702 0.02698 1.11766 D42 -2.94403 0.00006 0.00000 0.02656 0.02654 -2.91749 D43 -0.85069 0.00013 0.00000 0.02656 0.02655 -0.82414 D44 2.77059 0.00006 0.00000 0.02261 0.02257 2.79316 D45 -1.50099 0.00001 0.00000 0.02115 0.02113 -1.47986 D46 0.56710 0.00009 0.00000 0.02020 0.02021 0.58731 D47 1.02518 0.00007 0.00000 0.02224 0.02228 1.04746 D48 3.03679 0.00001 0.00000 0.02078 0.02084 3.05763 D49 -1.17831 0.00010 0.00000 0.01983 0.01992 -1.15839 D50 -0.78361 0.00005 0.00000 0.02282 0.02281 -0.76081 D51 1.22799 -0.00001 0.00000 0.02136 0.02137 1.24936 D52 -2.98711 0.00008 0.00000 0.02041 0.02044 -2.96666 D53 0.01079 0.00003 0.00000 -0.03312 -0.03311 -0.02232 D54 -1.81182 -0.00016 0.00000 -0.02468 -0.02461 -1.83643 D55 1.81117 -0.00022 0.00000 -0.02953 -0.02949 1.78168 D56 1.81533 0.00029 0.00000 -0.01739 -0.01745 1.79788 D57 -0.00728 0.00010 0.00000 -0.00895 -0.00895 -0.01623 D58 -2.66747 0.00005 0.00000 -0.01380 -0.01383 -2.68131 D59 -1.79088 0.00016 0.00000 -0.01924 -0.01926 -1.81014 D60 2.66970 -0.00003 0.00000 -0.01080 -0.01077 2.65893 D61 0.00951 -0.00009 0.00000 -0.01565 -0.01565 -0.00614 D62 -1.86875 0.00009 0.00000 0.01861 0.01878 -1.84997 D63 1.25170 0.00010 0.00000 0.01939 0.01953 1.27124 D64 2.77905 -0.00011 0.00000 0.00910 0.00910 2.78815 D65 -0.38369 -0.00010 0.00000 0.00988 0.00986 -0.37383 D66 0.06378 0.00006 0.00000 0.01209 0.01207 0.07585 D67 -3.09896 0.00007 0.00000 0.01287 0.01282 -3.08614 D68 1.85358 0.00009 0.00000 0.01674 0.01656 1.87014 D69 -1.26732 0.00003 0.00000 0.01591 0.01576 -1.25156 D70 -0.07956 0.00010 0.00000 0.01379 0.01381 -0.06575 D71 3.08272 0.00005 0.00000 0.01296 0.01301 3.09574 D72 -2.77841 0.00002 0.00000 0.00883 0.00883 -2.76958 D73 0.38387 -0.00003 0.00000 0.00801 0.00803 0.39190 D74 0.00965 0.00003 0.00000 -0.02774 -0.02774 -0.01809 D75 2.21117 0.00003 0.00000 -0.02496 -0.02499 2.18618 D76 -2.03161 -0.00004 0.00000 -0.02787 -0.02788 -2.05948 D77 -2.19118 -0.00008 0.00000 -0.02944 -0.02941 -2.22059 D78 0.01034 -0.00007 0.00000 -0.02666 -0.02666 -0.01632 D79 2.05075 -0.00014 0.00000 -0.02957 -0.02955 2.02120 D80 2.05185 0.00008 0.00000 -0.02921 -0.02921 2.02264 D81 -2.02981 0.00009 0.00000 -0.02643 -0.02646 -2.05627 D82 0.01059 0.00001 0.00000 -0.02934 -0.02934 -0.01875 D83 0.12212 -0.00006 0.00000 -0.00598 -0.00604 0.11608 D84 -3.03796 0.00000 0.00000 -0.00521 -0.00529 -3.04325 D85 -0.11646 0.00000 0.00000 -0.00326 -0.00321 -0.11967 D86 3.04398 -0.00002 0.00000 -0.00396 -0.00389 3.04009 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.091716 0.001800 NO RMS Displacement 0.023689 0.001200 NO Predicted change in Energy=-1.916401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071126 0.034498 -0.148377 2 6 0 0.245087 -0.156052 0.181833 3 6 0 -0.756212 2.378304 0.155025 4 6 0 -1.583771 1.333213 -0.164938 5 1 0 -1.630162 -0.758221 -0.607521 6 1 0 -2.528617 1.520598 -0.638093 7 6 0 1.024220 0.856760 -1.682453 8 1 0 0.679211 0.048876 -2.281677 9 6 0 0.537990 2.141211 -1.681737 10 1 0 -0.246548 2.522272 -2.290039 11 1 0 -1.077723 3.389170 -0.012860 12 1 0 0.703216 -1.116487 0.035905 13 6 0 0.314881 2.186286 1.214340 14 1 0 1.091906 2.930089 1.127539 15 1 0 -0.172480 2.364886 2.166926 16 6 0 0.897601 0.740516 1.219876 17 1 0 1.971791 0.743909 1.119589 18 1 0 0.684105 0.287472 2.182141 19 6 0 1.629033 3.042169 -1.242098 20 6 0 2.440784 0.901977 -1.251908 21 8 0 2.712924 2.227913 -0.912302 22 8 0 1.669419 4.228099 -1.134729 23 8 0 3.258071 0.041248 -1.157038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370315 0.000000 3 C 2.384251 2.725120 0.000000 4 C 1.396332 2.383880 1.370929 0.000000 5 H 1.073190 2.121849 3.344107 2.138253 0.000000 6 H 2.138363 3.343182 2.122762 1.073183 2.449728 7 C 2.723964 2.260177 2.976803 3.054747 3.287763 8 H 2.759503 2.509848 3.663904 3.354280 2.964357 9 C 3.062464 2.972558 2.259395 2.730460 3.776444 10 H 3.384622 3.677672 2.501764 2.778143 3.937878 11 H 3.357415 3.788975 1.073967 2.122774 4.226069 12 H 2.122973 1.074063 3.789153 3.357332 2.446836 13 C 2.899690 2.560760 1.518637 2.497002 3.971459 14 H 3.832899 3.337024 2.160043 3.373389 4.901399 15 H 3.405716 3.235752 2.094915 2.914392 4.424499 16 C 2.499292 1.518928 2.559561 2.902793 3.460517 17 H 3.371994 2.161209 3.323195 3.826135 4.267712 18 H 2.928506 2.095396 3.248891 3.427188 3.772469 19 C 4.187263 3.764506 2.842896 3.795117 5.046583 20 C 3.782038 2.827742 3.792069 4.191004 4.443433 21 O 4.440009 3.601477 3.632727 4.452036 5.279420 22 O 5.105856 4.794042 3.311931 4.461402 6.002380 23 O 4.445154 3.302965 4.826780 5.108510 4.983568 6 7 8 9 10 6 H 0.000000 7 C 3.762183 0.000000 8 H 3.893263 1.063380 0.000000 9 C 3.298247 1.373403 2.181224 0.000000 10 H 2.990002 2.181270 2.640982 1.063362 0.000000 11 H 2.446951 3.690367 4.403625 2.636869 2.574472 12 H 4.225309 2.636191 2.594192 3.686488 4.421836 13 C 3.458342 3.265304 4.113805 2.905008 3.564935 14 H 4.267588 3.492754 4.482684 2.970047 3.692914 15 H 3.759300 4.303981 5.087175 3.920077 4.460358 16 C 3.974864 2.907415 3.575882 3.242009 4.099175 17 H 4.893502 2.960079 3.704382 3.443206 4.439501 18 H 4.449259 3.921078 4.470193 4.288036 5.085356 19 C 4.468339 2.309919 3.307974 1.481682 2.210493 20 C 5.045236 1.481239 2.211638 2.311078 3.305272 21 O 5.296153 2.307577 3.280149 2.308654 3.277694 22 O 5.020032 3.475947 4.445437 2.436073 2.813454 23 O 5.995294 2.435408 2.813430 3.476204 4.440892 11 12 13 14 15 11 H 0.000000 12 H 4.845108 0.000000 13 C 2.211854 3.528147 0.000000 14 H 2.493703 4.209218 1.079141 0.000000 15 H 2.572954 4.174692 1.084822 1.731603 0.000000 16 C 3.526601 2.210889 1.558796 2.200116 2.163459 17 H 4.192778 2.498945 2.198813 2.356617 2.884853 18 H 4.188389 2.564721 2.162975 2.874354 2.247136 19 C 2.992986 4.448016 2.914381 2.432333 3.914793 20 C 4.483443 2.958345 3.500184 3.405067 4.545072 21 O 4.065282 4.015350 3.205456 2.698463 4.222080 22 O 3.083696 5.555946 3.394392 2.671368 4.214864 23 O 5.596145 3.048073 4.345916 4.272817 5.311941 16 17 18 19 20 16 C 0.000000 17 H 1.078867 0.000000 18 H 1.084796 1.730747 0.000000 19 C 3.448756 3.313163 4.495182 0.000000 20 C 2.918425 2.422589 3.905923 2.288987 0.000000 21 O 3.170794 2.622999 4.178157 1.395205 1.395528 22 O 4.278213 4.160884 5.244140 1.191465 3.416405 23 O 3.422064 2.707634 4.223275 3.415630 1.190719 21 22 23 21 O 0.000000 22 O 2.266963 0.000000 23 O 2.266844 4.478173 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 2.283322 0.747355 -0.637896 2 6 0 1.343423 1.375396 0.136648 3 6 0 1.400074 -1.348495 0.077602 4 6 0 2.310818 -0.648324 -0.670563 5 1 0 2.828015 1.302257 -1.377578 6 1 0 2.874734 -1.146332 -1.435879 7 6 0 -0.393820 0.692613 -1.137791 8 1 0 -0.084834 1.335090 -1.926795 9 6 0 -0.377634 -0.680666 -1.146581 10 1 0 -0.066656 -1.305739 -1.948650 11 1 0 1.292469 -2.408108 -0.060404 12 1 0 1.191509 2.434781 0.045883 13 6 0 0.964688 -0.803980 1.426751 14 1 0 0.028257 -1.237567 1.742415 15 1 0 1.711052 -1.139843 2.138773 16 6 0 0.918544 0.753860 1.455857 17 1 0 -0.046999 1.117674 1.771007 18 1 0 1.631080 1.105176 2.194540 19 6 0 -1.421781 -1.155587 -0.208717 20 6 0 -1.453576 1.133167 -0.201362 21 8 0 -1.966567 -0.020674 0.392765 22 8 0 -1.784906 -2.256602 0.066045 23 8 0 -1.848897 2.221098 0.077815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024229 0.9010709 0.6867484 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3491543448 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.010624 -0.000025 -0.013218 Ang= -1.94 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603580047 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0019 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 0.000091882 -0.000645305 -0.000025956 2 6 0.000348467 0.000068971 -0.000332708 3 6 -0.000186718 -0.000420603 -0.000379015 4 6 -0.000016456 0.001135834 0.000153210 5 1 0.000020445 -0.000010743 0.000035400 6 1 0.000028658 -0.000001842 0.000002657 7 6 -0.000187924 -0.000170333 0.000547440 8 1 0.000264096 0.000122562 -0.000135934 9 6 -0.000185867 0.000130119 -0.000009288 10 1 -0.000092949 -0.000055268 0.000060963 11 1 0.000040039 0.000000683 0.000064265 12 1 -0.000088537 0.000015008 0.000021002 13 6 -0.000118860 -0.000006478 -0.000033056 14 1 -0.000020197 -0.000040812 -0.000067329 15 1 0.000080128 0.000050193 0.000018040 16 6 -0.000037098 -0.000097877 0.000201651 17 1 -0.000022036 0.000020454 -0.000000807 18 1 0.000042122 -0.000012277 -0.000020068 19 6 -0.000139036 0.000478001 -0.000097666 20 6 -0.000675103 0.000394344 -0.000180611 21 8 0.000203529 0.000071131 0.000053641 22 8 0.000054928 -0.000471701 0.000007622 23 8 0.000596487 -0.000554062 0.000116546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135834 RMS 0.000264338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819215 RMS 0.000112310 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 31 33 34 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03359 0.00096 0.00352 0.00895 0.01247 Eigenvalues --- 0.01404 0.01759 0.01855 0.02269 0.02346 Eigenvalues --- 0.02709 0.03070 0.03119 0.03437 0.03567 Eigenvalues --- 0.03877 0.04358 0.04735 0.04819 0.04928 Eigenvalues --- 0.05306 0.05544 0.05649 0.05954 0.06971 Eigenvalues --- 0.08214 0.09238 0.09768 0.10059 0.10276 Eigenvalues --- 0.11396 0.11890 0.12401 0.12954 0.13611 Eigenvalues --- 0.15460 0.17496 0.18715 0.21028 0.23639 Eigenvalues --- 0.25585 0.26935 0.28086 0.29027 0.29535 Eigenvalues --- 0.29642 0.29936 0.30019 0.30093 0.30191 Eigenvalues --- 0.30325 0.30774 0.30878 0.31601 0.32014 Eigenvalues --- 0.33524 0.36480 0.36729 0.41367 0.44199 Eigenvalues --- 0.71840 0.83209 0.98920 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D3 D60 1 -0.59231 -0.54478 0.15273 0.13564 -0.13510 D33 D46 D20 D65 D34 1 -0.12682 0.12433 -0.12254 -0.11901 -0.11296 RFO step: Lambda0=1.108590536D-06 Lambda=-2.22859964D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01499069 RMS(Int)= 0.00007783 Iteration 2 RMS(Cart)= 0.00010373 RMS(Int)= 0.00002302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58952 0.00008 0.00000 -0.00080 -0.00079 2.58873 R2 2.63868 0.00069 0.00000 0.00325 0.00327 2.64196 R3 2.02804 -0.00002 0.00000 -0.00014 -0.00014 2.02790 R4 4.27111 -0.00020 0.00000 0.00573 0.00573 4.27684 R5 2.02969 -0.00005 0.00000 -0.00016 -0.00016 2.02953 R6 2.87036 0.00002 0.00000 -0.00028 -0.00028 2.87008 R7 2.59068 -0.00052 0.00000 -0.00210 -0.00209 2.58859 R8 4.26964 -0.00019 0.00000 0.00419 0.00418 4.27382 R9 2.02950 -0.00002 0.00000 0.00000 0.00000 2.02950 R10 2.86981 0.00000 0.00000 0.00038 0.00037 2.87018 R11 2.02802 -0.00003 0.00000 -0.00004 -0.00004 2.02798 R12 2.00950 -0.00010 0.00000 -0.00021 -0.00021 2.00928 R13 2.59535 0.00013 0.00000 -0.00097 -0.00098 2.59437 R14 2.79914 -0.00003 0.00000 0.00045 0.00045 2.79959 R15 2.00946 0.00001 0.00000 -0.00021 -0.00021 2.00925 R16 2.79997 0.00003 0.00000 -0.00029 -0.00029 2.79968 R17 2.03928 -0.00004 0.00000 -0.00032 -0.00032 2.03896 R18 2.05002 -0.00001 0.00000 -0.00012 -0.00012 2.04990 R19 2.94570 0.00008 0.00000 0.00024 0.00024 2.94593 R20 2.03876 -0.00002 0.00000 0.00013 0.00013 2.03889 R21 2.04997 -0.00002 0.00000 -0.00011 -0.00011 2.04986 R22 2.63656 0.00012 0.00000 0.00044 0.00044 2.63700 R23 2.25154 -0.00047 0.00000 -0.00064 -0.00064 2.25090 R24 2.63717 0.00008 0.00000 -0.00038 -0.00038 2.63678 R25 2.25013 0.00082 0.00000 0.00073 0.00073 2.25086 A1 2.07697 -0.00009 0.00000 -0.00020 -0.00022 2.07675 A2 2.09523 0.00002 0.00000 0.00108 0.00109 2.09633 A3 2.08369 0.00007 0.00000 -0.00053 -0.00052 2.08316 A4 1.64089 0.00001 0.00000 0.00251 0.00249 1.64338 A5 2.09590 0.00000 0.00000 -0.00021 -0.00021 2.09569 A6 2.08890 -0.00003 0.00000 -0.00125 -0.00125 2.08764 A7 1.71287 0.00003 0.00000 0.00075 0.00079 1.71366 A8 1.72249 -0.00002 0.00000 -0.00168 -0.00170 1.72078 A9 2.02354 0.00002 0.00000 0.00077 0.00078 2.02432 A10 1.64692 0.00007 0.00000 -0.00288 -0.00290 1.64402 A11 2.09478 -0.00003 0.00000 0.00039 0.00040 2.09518 A12 2.08537 0.00004 0.00000 0.00223 0.00221 2.08758 A13 1.71446 0.00002 0.00000 -0.00028 -0.00025 1.71421 A14 1.72116 -0.00008 0.00000 -0.00018 -0.00021 1.72095 A15 2.02550 -0.00001 0.00000 -0.00119 -0.00118 2.02432 A16 2.07675 0.00000 0.00000 0.00020 0.00019 2.07693 A17 2.08387 0.00000 0.00000 -0.00012 -0.00011 2.08376 A18 2.09584 0.00000 0.00000 -0.00037 -0.00036 2.09549 A19 1.58331 0.00006 0.00000 -0.00487 -0.00483 1.57849 A20 1.87194 0.00002 0.00000 0.00224 0.00214 1.87408 A21 1.67458 -0.00003 0.00000 0.00656 0.00660 1.68118 A22 2.20925 -0.00001 0.00000 0.00013 0.00013 2.20939 A23 2.09124 -0.00008 0.00000 -0.00076 -0.00076 2.09048 A24 1.88586 0.00006 0.00000 -0.00075 -0.00076 1.88510 A25 1.87691 0.00004 0.00000 -0.00188 -0.00199 1.87493 A26 1.57563 -0.00004 0.00000 0.00359 0.00363 1.57926 A27 1.68783 0.00002 0.00000 -0.00638 -0.00634 1.68149 A28 2.20937 0.00004 0.00000 0.00031 0.00032 2.20969 A29 1.88404 -0.00008 0.00000 0.00100 0.00099 1.88503 A30 2.08876 0.00003 0.00000 0.00050 0.00049 2.08925 A31 1.94398 -0.00005 0.00000 0.00046 0.00048 1.94447 A32 1.84922 -0.00001 0.00000 0.00049 0.00051 1.84973 A33 1.96428 0.00011 0.00000 0.00086 0.00080 1.96508 A34 1.85525 0.00001 0.00000 -0.00054 -0.00055 1.85470 A35 1.95023 -0.00005 0.00000 -0.00125 -0.00124 1.94899 A36 1.89391 -0.00001 0.00000 -0.00002 0.00001 1.89392 A37 1.96540 -0.00005 0.00000 -0.00009 -0.00014 1.96526 A38 1.94556 -0.00001 0.00000 -0.00143 -0.00141 1.94416 A39 1.84955 0.00005 0.00000 0.00020 0.00022 1.84976 A40 1.94868 0.00000 0.00000 0.00038 0.00038 1.94907 A41 1.89328 0.00003 0.00000 0.00059 0.00061 1.89390 A42 1.85430 -0.00002 0.00000 0.00044 0.00044 1.85474 A43 1.86222 0.00005 0.00000 -0.00043 -0.00043 1.86179 A44 2.28755 0.00007 0.00000 0.00085 0.00085 2.28840 A45 2.13325 -0.00012 0.00000 -0.00042 -0.00042 2.13283 A46 1.86109 0.00001 0.00000 0.00078 0.00077 1.86186 A47 2.28830 0.00007 0.00000 -0.00014 -0.00014 2.28816 A48 2.13362 -0.00008 0.00000 -0.00064 -0.00064 2.13299 A49 1.92356 -0.00005 0.00000 -0.00025 -0.00025 1.92331 D1 -1.17799 0.00004 0.00000 0.00045 0.00049 -1.17750 D2 -2.95497 0.00000 0.00000 -0.00192 -0.00190 -2.95687 D3 0.60887 0.00002 0.00000 -0.00025 -0.00025 0.60861 D4 1.71327 0.00004 0.00000 0.00197 0.00200 1.71527 D5 -0.06371 0.00000 0.00000 -0.00039 -0.00039 -0.06410 D6 -2.78306 0.00002 0.00000 0.00127 0.00125 -2.78180 D7 -0.00462 0.00001 0.00000 0.00514 0.00514 0.00053 D8 2.89100 -0.00001 0.00000 0.00384 0.00382 2.89482 D9 -2.89756 0.00002 0.00000 0.00340 0.00341 -2.89415 D10 -0.00194 0.00000 0.00000 0.00209 0.00209 0.00015 D11 -1.22013 -0.00006 0.00000 -0.01856 -0.01857 -1.23870 D12 1.02962 -0.00004 0.00000 -0.01982 -0.01983 1.00979 D13 2.96717 0.00001 0.00000 -0.01766 -0.01766 2.94950 D14 0.89482 -0.00005 0.00000 -0.01812 -0.01813 0.87670 D15 -3.13861 -0.00004 0.00000 -0.01938 -0.01939 3.12518 D16 -1.20107 0.00002 0.00000 -0.01723 -0.01722 -1.21829 D17 2.95365 -0.00003 0.00000 -0.01754 -0.01754 2.93611 D18 -1.07979 -0.00001 0.00000 -0.01880 -0.01880 -1.09859 D19 0.85775 0.00005 0.00000 -0.01664 -0.01663 0.84113 D20 -0.56049 -0.00003 0.00000 -0.01229 -0.01229 -0.57278 D21 -2.76644 0.00002 0.00000 -0.01157 -0.01155 -2.77799 D22 1.50673 0.00001 0.00000 -0.01150 -0.01149 1.49524 D23 1.17981 -0.00004 0.00000 -0.01066 -0.01070 1.16911 D24 -1.02614 0.00001 0.00000 -0.00994 -0.00996 -1.03610 D25 -3.03616 0.00001 0.00000 -0.00987 -0.00990 -3.04605 D26 2.98643 -0.00001 0.00000 -0.01048 -0.01050 2.97594 D27 0.78049 0.00004 0.00000 -0.00977 -0.00976 0.77073 D28 -1.22953 0.00004 0.00000 -0.00969 -0.00970 -1.23923 D29 1.17643 -0.00005 0.00000 0.00099 0.00094 1.17737 D30 -1.71747 -0.00003 0.00000 0.00227 0.00224 -1.71523 D31 2.95871 0.00001 0.00000 -0.00101 -0.00102 2.95768 D32 0.06481 0.00003 0.00000 0.00027 0.00027 0.06508 D33 -0.61177 -0.00001 0.00000 0.00247 0.00247 -0.60930 D34 2.77751 0.00001 0.00000 0.00375 0.00376 2.78128 D35 -0.98923 -0.00010 0.00000 -0.02016 -0.02015 -1.00938 D36 1.25880 -0.00006 0.00000 -0.01885 -0.01884 1.23996 D37 -2.93103 -0.00003 0.00000 -0.01831 -0.01831 -2.94934 D38 -3.10459 -0.00008 0.00000 -0.01989 -0.01989 -3.12448 D39 -0.85656 -0.00004 0.00000 -0.01858 -0.01858 -0.87514 D40 1.23679 -0.00002 0.00000 -0.01805 -0.01805 1.21874 D41 1.11766 -0.00005 0.00000 -0.01855 -0.01855 1.09910 D42 -2.91749 -0.00002 0.00000 -0.01723 -0.01724 -2.93473 D43 -0.82414 0.00001 0.00000 -0.01670 -0.01671 -0.84086 D44 2.79316 0.00002 0.00000 -0.01527 -0.01529 2.77788 D45 -1.47986 0.00000 0.00000 -0.01540 -0.01541 -1.49526 D46 0.58731 0.00005 0.00000 -0.01464 -0.01464 0.57267 D47 1.04746 -0.00003 0.00000 -0.01233 -0.01231 1.03515 D48 3.05763 -0.00004 0.00000 -0.01246 -0.01243 3.04520 D49 -1.15839 0.00000 0.00000 -0.01171 -0.01167 -1.17006 D50 -0.76081 0.00000 0.00000 -0.01159 -0.01159 -0.77240 D51 1.24936 -0.00002 0.00000 -0.01172 -0.01172 1.23765 D52 -2.96666 0.00002 0.00000 -0.01096 -0.01095 -2.97761 D53 -0.02232 -0.00001 0.00000 0.02216 0.02215 -0.00017 D54 -1.83643 0.00000 0.00000 0.01875 0.01877 -1.81766 D55 1.78168 0.00000 0.00000 0.01460 0.01461 1.79629 D56 1.79788 0.00009 0.00000 0.01756 0.01753 1.81541 D57 -0.01623 0.00009 0.00000 0.01415 0.01415 -0.00208 D58 -2.68131 0.00009 0.00000 0.01000 0.00999 -2.67132 D59 -1.81014 0.00000 0.00000 0.01419 0.01418 -1.79596 D60 2.65893 0.00000 0.00000 0.01079 0.01080 2.66973 D61 -0.00614 0.00000 0.00000 0.00664 0.00664 0.00050 D62 -1.84997 -0.00002 0.00000 -0.01158 -0.01151 -1.86147 D63 1.27124 -0.00002 0.00000 -0.01163 -0.01157 1.25967 D64 2.78815 -0.00006 0.00000 -0.00963 -0.00963 2.77853 D65 -0.37383 -0.00006 0.00000 -0.00968 -0.00969 -0.38352 D66 0.07585 0.00000 0.00000 -0.00681 -0.00682 0.06902 D67 -3.08614 0.00001 0.00000 -0.00686 -0.00689 -3.09302 D68 1.87014 0.00002 0.00000 -0.00839 -0.00846 1.86168 D69 -1.25156 0.00003 0.00000 -0.00806 -0.00812 -1.25968 D70 -0.06575 0.00000 0.00000 -0.00410 -0.00409 -0.06984 D71 3.09574 0.00001 0.00000 -0.00377 -0.00375 3.09199 D72 -2.76958 -0.00001 0.00000 -0.00784 -0.00784 -2.77743 D73 0.39190 0.00000 0.00000 -0.00751 -0.00750 0.38440 D74 -0.01809 0.00004 0.00000 0.01829 0.01829 0.00020 D75 2.18618 -0.00001 0.00000 0.01660 0.01659 2.20277 D76 -2.05948 -0.00001 0.00000 0.01772 0.01772 -2.04176 D77 -2.22059 0.00007 0.00000 0.01800 0.01801 -2.20258 D78 -0.01632 0.00001 0.00000 0.01631 0.01631 -0.00001 D79 2.02120 0.00001 0.00000 0.01743 0.01744 2.03864 D80 2.02264 0.00009 0.00000 0.01939 0.01939 2.04204 D81 -2.05627 0.00004 0.00000 0.01770 0.01769 -2.03858 D82 -0.01875 0.00004 0.00000 0.01882 0.01882 0.00007 D83 0.11608 0.00000 0.00000 -0.00034 -0.00036 0.11571 D84 -3.04325 0.00000 0.00000 -0.00062 -0.00065 -3.04390 D85 -0.11967 0.00000 0.00000 0.00422 0.00425 -0.11542 D86 3.04009 -0.00001 0.00000 0.00426 0.00430 3.04439 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.054181 0.001800 NO RMS Displacement 0.014992 0.001200 NO Predicted change in Energy=-1.075216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076366 0.036336 -0.151271 2 6 0 0.237959 -0.162715 0.179709 3 6 0 -0.749215 2.378251 0.159048 4 6 0 -1.582635 1.339473 -0.161530 5 1 0 -1.640101 -0.750730 -0.614209 6 1 0 -2.527442 1.533749 -0.631932 7 6 0 1.031397 0.857369 -1.678245 8 1 0 0.699171 0.043779 -2.276773 9 6 0 0.533885 2.136901 -1.687647 10 1 0 -0.256465 2.505402 -2.295971 11 1 0 -1.065232 3.391482 -0.004960 12 1 0 0.690629 -1.125193 0.030851 13 6 0 0.327602 2.179109 1.211503 14 1 0 1.114159 2.911187 1.113658 15 1 0 -0.149210 2.371243 2.166718 16 6 0 0.891956 0.725975 1.223362 17 1 0 1.966926 0.715238 1.131577 18 1 0 0.664462 0.275975 2.183782 19 6 0 1.615942 3.052135 -1.255879 20 6 0 2.445099 0.918850 -1.239562 21 8 0 2.705955 2.250492 -0.914573 22 8 0 1.646645 4.239102 -1.161275 23 8 0 3.268478 0.065300 -1.128977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369898 0.000000 3 C 2.384929 2.726068 0.000000 4 C 1.398063 2.384865 1.369824 0.000000 5 H 1.073118 2.122069 3.343968 2.139432 0.000000 6 H 2.139836 3.344277 2.121538 1.073163 2.450822 7 C 2.729177 2.263207 2.976458 3.060394 3.294701 8 H 2.769539 2.507919 3.671621 3.370417 2.977844 9 C 3.060348 2.977049 2.261609 2.728476 3.770530 10 H 3.371685 3.673186 2.507207 2.770190 3.917291 11 H 3.358353 3.790083 1.073967 2.122018 4.226060 12 H 2.122402 1.073979 3.789947 3.358470 2.447167 13 C 2.901681 2.560621 1.518833 2.497843 3.973542 14 H 3.829258 3.329995 2.160432 3.371808 4.897052 15 H 3.418257 3.243309 2.095422 2.922328 4.438809 16 C 2.497900 1.518780 2.560512 2.901363 3.459571 17 H 3.371681 2.160135 3.329992 3.828992 4.267022 18 H 2.922393 2.095392 3.243084 3.417743 3.767478 19 C 4.190909 3.780874 2.837271 3.789684 5.047310 20 C 3.789977 2.838236 3.780159 4.190671 4.457289 21 O 4.448715 3.621053 3.620384 4.448486 5.290156 22 O 5.108634 4.812342 3.308499 4.453717 6.000034 23 O 4.453585 3.308882 4.811508 5.108109 5.002504 6 7 8 9 10 6 H 0.000000 7 C 3.770622 0.000000 8 H 3.916189 1.063268 0.000000 9 C 3.293940 1.372883 2.180721 0.000000 10 H 2.978334 2.180868 2.640681 1.063251 0.000000 11 H 2.445879 3.690185 4.413770 2.638671 2.586111 12 H 4.226728 2.639637 2.586832 3.690401 4.415009 13 C 3.459193 3.254684 4.106795 2.906786 3.570711 14 H 4.266811 3.466950 4.459739 2.963705 3.697140 15 H 3.766938 4.297602 5.087381 3.921436 4.465993 16 C 3.973272 2.907925 3.571204 3.254673 4.107424 17 H 4.896862 2.964880 3.697960 3.467385 4.460520 18 H 4.438298 3.922743 4.466729 4.297448 5.087891 19 C 4.456729 2.310213 3.306493 1.481528 2.210569 20 C 5.047126 1.481478 2.211294 2.310231 3.306296 21 O 5.289806 2.308275 3.279078 2.308340 3.278592 22 O 5.002214 3.475904 4.443284 2.436094 2.813374 23 O 5.999674 2.435899 2.814114 3.475866 4.443107 11 12 13 14 15 11 H 0.000000 12 H 4.846100 0.000000 13 C 2.211248 3.527626 0.000000 14 H 2.496345 4.200502 1.078974 0.000000 15 H 2.568301 4.182382 1.084758 1.731062 0.000000 16 C 3.527647 2.211207 1.558921 2.199219 2.163528 17 H 4.200950 2.495540 2.199247 2.355786 2.879566 18 H 4.181964 2.568866 2.163497 2.879537 2.247777 19 C 2.978028 4.467880 2.917185 2.426182 3.910696 20 C 4.467727 2.978293 3.475596 3.358342 4.521353 21 O 4.043650 4.043589 3.190902 2.661588 4.202487 22 O 3.067540 5.577705 3.407862 2.687419 4.217764 23 O 5.577450 3.067211 4.312168 4.215398 5.278217 16 17 18 19 20 16 C 0.000000 17 H 1.078935 0.000000 18 H 1.084740 1.731039 0.000000 19 C 3.475890 3.359200 4.521465 0.000000 20 C 2.918124 2.427429 3.911936 2.288815 0.000000 21 O 3.191474 2.662687 4.203119 1.395438 1.395326 22 O 4.312553 4.216322 5.278301 1.191127 3.415806 23 O 3.408497 2.688227 4.218964 3.415869 1.191104 21 22 23 21 O 0.000000 22 O 2.266620 0.000000 23 O 2.266598 4.477947 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 2.298283 0.698626 -0.655003 2 6 0 1.374144 1.362880 0.107461 3 6 0 1.372824 -1.363188 0.106796 4 6 0 2.297738 -0.699437 -0.655035 5 1 0 2.852686 1.224515 -1.408436 6 1 0 2.851682 -1.226307 -1.408184 7 6 0 -0.386914 0.686459 -1.142834 8 1 0 -0.076106 1.320006 -1.938167 9 6 0 -0.386825 -0.686424 -1.142404 10 1 0 -0.077665 -1.320675 -1.937797 11 1 0 1.243314 -2.423211 -0.007149 12 1 0 1.244338 2.422890 -0.006387 13 6 0 0.941874 -0.779768 1.441246 14 1 0 -0.010395 -1.177664 1.755963 15 1 0 1.670266 -1.124811 2.167257 16 6 0 0.942812 0.779153 1.441594 17 1 0 -0.008915 1.178121 1.756460 18 1 0 1.671661 1.122965 2.167702 19 6 0 -1.438751 -1.144122 -0.204912 20 6 0 -1.438372 1.144693 -0.205158 21 8 0 -1.968770 0.000506 0.391875 22 8 0 -1.817601 -2.238542 0.073476 23 8 0 -1.816346 2.239404 0.073178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022076 0.9003784 0.6863183 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1846178085 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.006406 -0.000114 0.007086 Ang= 1.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591289 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0019 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 0.000144424 0.000122764 0.000052458 2 6 -0.000307886 -0.000075150 0.000100757 3 6 -0.000213408 -0.000053011 0.000236495 4 6 0.000115314 0.000022517 -0.000000331 5 1 0.000036387 -0.000036452 -0.000026333 6 1 0.000013612 -0.000059563 -0.000028209 7 6 -0.000022929 0.000268170 -0.000144049 8 1 0.000025062 -0.000055129 0.000047762 9 6 0.000244144 -0.000072056 -0.000251903 10 1 -0.000110565 -0.000014686 0.000048400 11 1 0.000040523 0.000024284 -0.000031012 12 1 -0.000011449 0.000001531 -0.000012925 13 6 0.000034204 -0.000051948 -0.000072554 14 1 -0.000000361 0.000011168 0.000014811 15 1 0.000008087 0.000022760 0.000002393 16 6 -0.000010753 0.000056045 -0.000091311 17 1 0.000050718 0.000010659 0.000015583 18 1 0.000021807 -0.000027570 0.000015446 19 6 0.000047867 0.000006054 0.000089229 20 6 -0.000096993 -0.000067787 0.000063730 21 8 -0.000037653 0.000031886 0.000063048 22 8 -0.000063891 0.000061785 -0.000052144 23 8 0.000093739 -0.000126271 -0.000039340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307886 RMS 0.000094687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216871 RMS 0.000038071 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 24 25 30 31 33 34 37 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03513 0.00110 0.00384 0.00810 0.01217 Eigenvalues --- 0.01397 0.01734 0.01856 0.02251 0.02336 Eigenvalues --- 0.02691 0.03072 0.03102 0.03439 0.03565 Eigenvalues --- 0.03871 0.04372 0.04735 0.04825 0.04931 Eigenvalues --- 0.05310 0.05541 0.05622 0.05949 0.06971 Eigenvalues --- 0.08222 0.09235 0.09771 0.10070 0.10278 Eigenvalues --- 0.11391 0.11886 0.12460 0.12961 0.13618 Eigenvalues --- 0.15514 0.17500 0.18725 0.21030 0.23649 Eigenvalues --- 0.25587 0.26935 0.28079 0.29027 0.29542 Eigenvalues --- 0.29644 0.29938 0.30019 0.30094 0.30193 Eigenvalues --- 0.30326 0.30777 0.30880 0.31597 0.32044 Eigenvalues --- 0.33525 0.36513 0.36738 0.41384 0.44296 Eigenvalues --- 0.71866 0.83270 0.98947 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D3 1 0.58672 0.54974 -0.14394 0.14280 -0.13325 D46 D33 D34 D20 R2 1 -0.12950 0.12725 0.11815 0.11569 0.11478 RFO step: Lambda0=1.585637818D-06 Lambda=-1.43929870D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103666 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58873 -0.00022 0.00000 0.00028 0.00028 2.58901 R2 2.64196 -0.00007 0.00000 -0.00084 -0.00084 2.64112 R3 2.02790 0.00002 0.00000 0.00008 0.00008 2.02798 R4 4.27684 0.00008 0.00000 -0.00622 -0.00622 4.27062 R5 2.02953 0.00000 0.00000 -0.00002 -0.00002 2.02951 R6 2.87008 0.00000 0.00000 0.00012 0.00012 2.87020 R7 2.58859 -0.00006 0.00000 0.00015 0.00015 2.58874 R8 4.27382 0.00011 0.00000 -0.00134 -0.00134 4.27248 R9 2.02950 0.00002 0.00000 0.00003 0.00003 2.02953 R10 2.87018 -0.00002 0.00000 -0.00005 -0.00005 2.87013 R11 2.02798 -0.00001 0.00000 -0.00004 -0.00004 2.02794 R12 2.00928 0.00001 0.00000 0.00006 0.00006 2.00935 R13 2.59437 -0.00011 0.00000 0.00046 0.00046 2.59483 R14 2.79959 -0.00002 0.00000 -0.00010 -0.00010 2.79949 R15 2.00925 0.00005 0.00000 0.00014 0.00014 2.00939 R16 2.79968 0.00000 0.00000 -0.00010 -0.00010 2.79958 R17 2.03896 0.00001 0.00000 0.00001 0.00001 2.03897 R18 2.04990 0.00000 0.00000 0.00003 0.00003 2.04992 R19 2.94593 -0.00002 0.00000 -0.00015 -0.00015 2.94578 R20 2.03889 0.00005 0.00000 0.00010 0.00010 2.03899 R21 2.04986 0.00002 0.00000 0.00007 0.00007 2.04993 R22 2.63700 0.00004 0.00000 0.00021 0.00021 2.63720 R23 2.25090 0.00006 0.00000 0.00007 0.00007 2.25098 R24 2.63678 0.00010 0.00000 0.00045 0.00044 2.63723 R25 2.25086 0.00015 0.00000 0.00018 0.00018 2.25104 A1 2.07675 0.00004 0.00000 0.00002 0.00002 2.07677 A2 2.09633 -0.00007 0.00000 -0.00069 -0.00069 2.09564 A3 2.08316 0.00003 0.00000 0.00050 0.00050 2.08366 A4 1.64338 0.00000 0.00000 0.00063 0.00063 1.64401 A5 2.09569 -0.00001 0.00000 -0.00032 -0.00032 2.09537 A6 2.08764 0.00002 0.00000 -0.00025 -0.00025 2.08739 A7 1.71366 -0.00001 0.00000 0.00021 0.00021 1.71387 A8 1.72078 -0.00003 0.00000 0.00067 0.00067 1.72145 A9 2.02432 0.00000 0.00000 -0.00005 -0.00006 2.02426 A10 1.64402 -0.00001 0.00000 -0.00002 -0.00002 1.64400 A11 2.09518 0.00002 0.00000 0.00025 0.00025 2.09543 A12 2.08758 0.00000 0.00000 -0.00019 -0.00019 2.08740 A13 1.71421 -0.00001 0.00000 -0.00047 -0.00047 1.71375 A14 1.72095 -0.00002 0.00000 0.00019 0.00019 1.72114 A15 2.02432 0.00000 0.00000 0.00006 0.00006 2.02438 A16 2.07693 0.00000 0.00000 -0.00020 -0.00020 2.07673 A17 2.08376 -0.00006 0.00000 -0.00040 -0.00040 2.08336 A18 2.09549 0.00005 0.00000 0.00055 0.00055 2.09604 A19 1.57849 0.00000 0.00000 0.00118 0.00118 1.57966 A20 1.87408 0.00001 0.00000 0.00065 0.00065 1.87473 A21 1.68118 -0.00005 0.00000 0.00005 0.00005 1.68122 A22 2.20939 0.00000 0.00000 0.00032 0.00032 2.20970 A23 2.09048 -0.00004 0.00000 -0.00136 -0.00136 2.08912 A24 1.88510 0.00005 0.00000 0.00004 0.00004 1.88514 A25 1.87493 -0.00002 0.00000 -0.00047 -0.00047 1.87446 A26 1.57926 0.00001 0.00000 -0.00035 -0.00035 1.57891 A27 1.68149 -0.00004 0.00000 0.00017 0.00017 1.68166 A28 2.20969 -0.00003 0.00000 -0.00015 -0.00015 2.20953 A29 1.88503 0.00004 0.00000 -0.00002 -0.00002 1.88501 A30 2.08925 0.00001 0.00000 0.00053 0.00053 2.08978 A31 1.94447 0.00000 0.00000 -0.00015 -0.00015 1.94431 A32 1.84973 0.00000 0.00000 0.00014 0.00014 1.84987 A33 1.96508 -0.00001 0.00000 -0.00008 -0.00008 1.96500 A34 1.85470 -0.00001 0.00000 -0.00012 -0.00012 1.85458 A35 1.94899 0.00002 0.00000 0.00008 0.00008 1.94906 A36 1.89392 0.00000 0.00000 0.00015 0.00015 1.89407 A37 1.96526 -0.00001 0.00000 -0.00027 -0.00027 1.96499 A38 1.94416 0.00002 0.00000 0.00037 0.00037 1.94453 A39 1.84976 -0.00001 0.00000 0.00006 0.00006 1.84982 A40 1.94907 0.00001 0.00000 -0.00013 -0.00013 1.94894 A41 1.89390 0.00000 0.00000 0.00019 0.00019 1.89409 A42 1.85474 -0.00001 0.00000 -0.00022 -0.00022 1.85452 A43 1.86179 -0.00004 0.00000 -0.00002 -0.00002 1.86177 A44 2.28840 -0.00007 0.00000 -0.00043 -0.00043 2.28797 A45 2.13283 0.00011 0.00000 0.00044 0.00044 2.13327 A46 1.86186 -0.00005 0.00000 -0.00017 -0.00017 1.86169 A47 2.28816 -0.00001 0.00000 -0.00015 -0.00015 2.28801 A48 2.13299 0.00007 0.00000 0.00033 0.00033 2.13331 A49 1.92331 0.00000 0.00000 -0.00005 -0.00005 1.92326 D1 -1.17750 0.00000 0.00000 0.00024 0.00025 -1.17725 D2 -2.95687 0.00001 0.00000 -0.00032 -0.00032 -2.95719 D3 0.60861 -0.00002 0.00000 0.00136 0.00136 0.60997 D4 1.71527 0.00000 0.00000 -0.00046 -0.00046 1.71481 D5 -0.06410 0.00000 0.00000 -0.00103 -0.00103 -0.06513 D6 -2.78180 -0.00003 0.00000 0.00065 0.00065 -2.78115 D7 0.00053 -0.00001 0.00000 -0.00095 -0.00095 -0.00042 D8 2.89482 0.00000 0.00000 -0.00114 -0.00114 2.89369 D9 -2.89415 0.00001 0.00000 -0.00008 -0.00008 -2.89422 D10 0.00015 0.00001 0.00000 -0.00027 -0.00027 -0.00012 D11 -1.23870 -0.00001 0.00000 -0.00039 -0.00039 -1.23909 D12 1.00979 -0.00001 0.00000 0.00060 0.00060 1.01039 D13 2.94950 0.00003 0.00000 0.00082 0.00082 2.95032 D14 0.87670 -0.00002 0.00000 -0.00055 -0.00055 0.87615 D15 3.12518 -0.00002 0.00000 0.00044 0.00044 3.12562 D16 -1.21829 0.00002 0.00000 0.00066 0.00066 -1.21763 D17 2.93611 -0.00003 0.00000 -0.00039 -0.00039 2.93572 D18 -1.09859 -0.00003 0.00000 0.00060 0.00060 -1.09799 D19 0.84113 0.00001 0.00000 0.00082 0.00082 0.84195 D20 -0.57278 0.00004 0.00000 -0.00023 -0.00023 -0.57301 D21 -2.77799 0.00002 0.00000 -0.00015 -0.00015 -2.77814 D22 1.49524 0.00003 0.00000 -0.00010 -0.00010 1.49514 D23 1.16911 0.00003 0.00000 0.00086 0.00086 1.16997 D24 -1.03610 0.00001 0.00000 0.00094 0.00094 -1.03516 D25 -3.04605 0.00002 0.00000 0.00098 0.00098 -3.04507 D26 2.97594 0.00001 0.00000 0.00144 0.00144 2.97738 D27 0.77073 -0.00001 0.00000 0.00153 0.00153 0.77225 D28 -1.23923 0.00000 0.00000 0.00157 0.00157 -1.23766 D29 1.17737 0.00001 0.00000 -0.00031 -0.00031 1.17706 D30 -1.71523 0.00002 0.00000 0.00002 0.00002 -1.71521 D31 2.95768 -0.00001 0.00000 -0.00082 -0.00082 2.95687 D32 0.06508 0.00000 0.00000 -0.00048 -0.00048 0.06459 D33 -0.60930 0.00004 0.00000 -0.00049 -0.00049 -0.60979 D34 2.78128 0.00005 0.00000 -0.00016 -0.00016 2.78112 D35 -1.00938 0.00003 0.00000 0.00071 0.00071 -1.00867 D36 1.23996 0.00000 0.00000 0.00028 0.00028 1.24025 D37 -2.94934 0.00001 0.00000 0.00078 0.00078 -2.94856 D38 -3.12448 0.00001 0.00000 0.00054 0.00054 -3.12394 D39 -0.87514 -0.00002 0.00000 0.00011 0.00011 -0.87502 D40 1.21874 -0.00001 0.00000 0.00061 0.00061 1.21935 D41 1.09910 0.00003 0.00000 0.00055 0.00055 1.09965 D42 -2.93473 0.00000 0.00000 0.00012 0.00012 -2.93461 D43 -0.84086 0.00001 0.00000 0.00062 0.00062 -0.84024 D44 2.77788 -0.00003 0.00000 0.00136 0.00136 2.77924 D45 -1.49526 -0.00004 0.00000 0.00122 0.00122 -1.49404 D46 0.57267 -0.00004 0.00000 0.00145 0.00145 0.57411 D47 1.03515 0.00000 0.00000 0.00131 0.00131 1.03646 D48 3.04520 -0.00001 0.00000 0.00117 0.00117 3.04637 D49 -1.17006 -0.00002 0.00000 0.00140 0.00140 -1.16866 D50 -0.77240 0.00003 0.00000 0.00172 0.00172 -0.77067 D51 1.23765 0.00002 0.00000 0.00158 0.00158 1.23923 D52 -2.97761 0.00001 0.00000 0.00181 0.00181 -2.97580 D53 -0.00017 0.00000 0.00000 -0.00085 -0.00085 -0.00102 D54 -1.81766 0.00002 0.00000 0.00009 0.00009 -1.81757 D55 1.79629 -0.00004 0.00000 -0.00085 -0.00085 1.79543 D56 1.81541 0.00001 0.00000 0.00145 0.00145 1.81686 D57 -0.00208 0.00002 0.00000 0.00239 0.00239 0.00030 D58 -2.67132 -0.00004 0.00000 0.00144 0.00144 -2.66988 D59 -1.79596 0.00004 0.00000 -0.00118 -0.00118 -1.79714 D60 2.66973 0.00006 0.00000 -0.00024 -0.00024 2.66949 D61 0.00050 0.00000 0.00000 -0.00119 -0.00119 -0.00069 D62 -1.86147 0.00000 0.00000 0.00119 0.00119 -1.86029 D63 1.25967 0.00001 0.00000 0.00167 0.00167 1.26133 D64 2.77853 0.00004 0.00000 0.00000 0.00000 2.77853 D65 -0.38352 0.00005 0.00000 0.00048 0.00048 -0.38304 D66 0.06902 0.00000 0.00000 0.00192 0.00192 0.07094 D67 -3.09302 0.00001 0.00000 0.00240 0.00240 -3.09063 D68 1.86168 -0.00003 0.00000 -0.00041 -0.00041 1.86127 D69 -1.25968 -0.00002 0.00000 -0.00037 -0.00037 -1.26005 D70 -0.06984 0.00000 0.00000 0.00003 0.00003 -0.06980 D71 3.09199 0.00000 0.00000 0.00007 0.00007 3.09206 D72 -2.77743 -0.00005 0.00000 -0.00063 -0.00063 -2.77806 D73 0.38440 -0.00004 0.00000 -0.00059 -0.00059 0.38381 D74 0.00020 -0.00001 0.00000 -0.00096 -0.00096 -0.00076 D75 2.20277 0.00001 0.00000 -0.00078 -0.00078 2.20199 D76 -2.04176 0.00000 0.00000 -0.00100 -0.00100 -2.04277 D77 -2.20258 -0.00002 0.00000 -0.00075 -0.00075 -2.20333 D78 -0.00001 0.00001 0.00000 -0.00057 -0.00057 -0.00058 D79 2.03864 0.00000 0.00000 -0.00079 -0.00079 2.03785 D80 2.04204 -0.00001 0.00000 -0.00074 -0.00074 2.04129 D81 -2.03858 0.00001 0.00000 -0.00056 -0.00056 -2.03914 D82 0.00007 0.00000 0.00000 -0.00078 -0.00078 -0.00071 D83 0.11571 0.00000 0.00000 0.00122 0.00122 0.11693 D84 -3.04390 0.00000 0.00000 0.00117 0.00117 -3.04272 D85 -0.11542 0.00000 0.00000 -0.00192 -0.00192 -0.11734 D86 3.04439 -0.00001 0.00000 -0.00234 -0.00234 3.04205 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003998 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy= 7.324235D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076038 0.036954 -0.151349 2 6 0 0.238785 -0.161506 0.178608 3 6 0 -0.749378 2.378487 0.158818 4 6 0 -1.582650 1.339480 -0.161734 5 1 0 -1.639140 -0.750767 -0.614045 6 1 0 -2.527456 1.532955 -0.632416 7 6 0 1.030437 0.856809 -1.677072 8 1 0 0.698933 0.043419 -2.276331 9 6 0 0.533752 2.136917 -1.686958 10 1 0 -0.256666 2.505533 -2.295251 11 1 0 -1.065064 3.391732 -0.005835 12 1 0 0.691285 -1.124078 0.029924 13 6 0 0.326966 2.179516 1.211753 14 1 0 1.112855 2.912434 1.114798 15 1 0 -0.150429 2.370629 2.166897 16 6 0 0.892578 0.726949 1.222683 17 1 0 1.967596 0.717353 1.130735 18 1 0 0.665900 0.276072 2.182926 19 6 0 1.616244 3.051415 -1.254900 20 6 0 2.444426 0.917484 -1.239377 21 8 0 2.705604 2.248963 -0.912968 22 8 0 1.647270 4.238436 -1.160613 23 8 0 3.267789 0.063520 -1.130890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370043 0.000000 3 C 2.384468 2.725513 0.000000 4 C 1.397619 2.384621 1.369902 0.000000 5 H 1.073162 2.121823 3.343834 2.139371 0.000000 6 H 2.139173 3.343808 2.121919 1.073142 2.450475 7 C 2.727129 2.259917 2.975523 3.058994 3.292563 8 H 2.768775 2.506084 3.671526 3.370003 2.976661 9 C 3.059308 2.974910 2.260899 2.727888 3.769791 10 H 3.370693 3.671314 2.506264 2.769442 3.916782 11 H 3.357951 3.789399 1.073981 2.122248 4.226084 12 H 2.122330 1.073968 3.789470 3.358070 2.446414 13 C 2.901213 2.560380 1.518808 2.497750 3.973118 14 H 3.829199 3.330098 2.160303 3.371863 4.897082 15 H 3.417170 3.242913 2.095515 2.921822 4.437681 16 C 2.497900 1.518845 2.560353 2.901475 3.459308 17 H 3.372001 2.160492 3.329555 3.829068 4.267104 18 H 2.922390 2.095517 3.243482 3.418222 3.767048 19 C 4.189652 3.778253 2.836828 3.789281 5.046266 20 C 3.788510 2.835446 3.780193 4.190076 4.455291 21 O 4.446781 3.617608 3.619724 4.447542 5.288150 22 O 5.107590 4.810076 3.308206 4.453548 5.999281 23 O 4.452981 3.307610 4.812489 5.108238 5.000815 6 7 8 9 10 6 H 0.000000 7 C 3.769229 0.000000 8 H 3.915452 1.063301 0.000000 9 C 3.293604 1.373124 2.181142 0.000000 10 H 2.977821 2.181071 2.641124 1.063325 0.000000 11 H 2.446681 3.689173 4.413394 2.637603 2.584624 12 H 4.225969 2.636811 2.584941 3.688711 4.413516 13 C 3.459296 3.254187 4.107067 2.906389 3.570152 14 H 4.267035 3.467986 4.461203 2.964223 3.697240 15 H 3.766711 4.296765 5.087199 3.921086 4.465450 16 C 3.973371 2.905934 3.570408 3.253118 4.106091 17 H 4.896877 2.963359 3.697538 3.465611 4.458958 18 H 4.438855 3.920424 4.465444 4.296068 5.086815 19 C 4.456844 2.310345 3.306481 1.481475 2.210906 20 C 5.046466 1.481427 2.210432 2.310416 3.306459 21 O 5.289262 2.308275 3.278706 2.308366 3.278960 22 O 5.002695 3.476006 4.443236 2.435846 2.813419 23 O 5.999382 2.435851 2.812732 3.476082 4.443079 11 12 13 14 15 11 H 0.000000 12 H 4.845471 0.000000 13 C 2.211275 3.527489 0.000000 14 H 2.495772 4.200964 1.078977 0.000000 15 H 2.569041 4.181879 1.084772 1.730997 0.000000 16 C 3.527420 2.211220 1.558842 2.199206 2.163582 17 H 4.200134 2.496322 2.199125 2.355677 2.879754 18 H 4.182613 2.568361 2.163597 2.879422 2.248071 19 C 2.977481 4.465541 2.916646 2.426558 3.910664 20 C 4.467668 2.975333 3.476262 3.360810 4.521903 21 O 4.043112 4.040288 3.190170 2.662494 4.202058 22 O 3.067112 5.575647 3.407415 2.687262 4.218145 23 O 5.578205 3.065331 4.314378 4.219379 5.280375 16 17 18 19 20 16 C 0.000000 17 H 1.078986 0.000000 18 H 1.084776 1.730967 0.000000 19 C 3.473508 3.355972 4.519328 0.000000 20 C 2.916552 2.425871 3.909823 2.289058 0.000000 21 O 3.188197 2.658422 4.199673 1.395547 1.395561 22 O 4.310476 4.213183 5.276615 1.191165 3.416195 23 O 3.408970 2.689414 4.218575 3.416211 1.191197 21 22 23 21 O 0.000000 22 O 2.267025 0.000000 23 O 2.267091 4.478492 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 2.296720 0.701856 -0.653801 2 6 0 1.370449 1.363707 0.108429 3 6 0 1.374572 -1.361802 0.105573 4 6 0 2.298632 -0.695761 -0.655435 5 1 0 2.850278 1.230066 -1.406293 6 1 0 2.853626 -1.220405 -1.409334 7 6 0 -0.386374 0.686906 -1.141666 8 1 0 -0.077306 1.321691 -1.936735 9 6 0 -0.385399 -0.686218 -1.142528 10 1 0 -0.075142 -1.319432 -1.938417 11 1 0 1.246064 -2.421803 -0.009823 12 1 0 1.239384 2.423660 -0.004402 13 6 0 0.943072 -0.780539 1.440758 14 1 0 -0.008029 -1.181110 1.755626 15 1 0 1.672626 -1.124450 2.166158 16 6 0 0.940129 0.778299 1.442224 17 1 0 -0.012712 1.174562 1.757311 18 1 0 1.667863 1.123614 2.168790 19 6 0 -1.436854 -1.145435 -0.205336 20 6 0 -1.439047 1.143622 -0.204694 21 8 0 -1.967560 -0.001590 0.392596 22 8 0 -1.814601 -2.240588 0.071827 23 8 0 -1.819344 2.237902 0.072574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022571 0.9008938 0.6865639 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2872652119 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000348 0.000099 -0.000624 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591138 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0019 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 -0.000053731 0.000024138 -0.000019901 2 6 0.000044643 0.000010068 0.000022008 3 6 0.000091271 0.000118508 0.000002947 4 6 -0.000069411 -0.000193819 -0.000041999 5 1 -0.000017204 0.000020749 0.000006053 6 1 -0.000003602 0.000018107 0.000001852 7 6 0.000034379 -0.000076878 -0.000002640 8 1 -0.000038344 0.000009239 -0.000022045 9 6 -0.000026447 0.000030800 0.000033367 10 1 0.000017103 0.000002365 0.000002579 11 1 0.000002550 0.000000346 0.000016861 12 1 0.000009947 -0.000006375 -0.000001456 13 6 0.000010092 -0.000005999 -0.000014574 14 1 0.000008459 0.000005363 -0.000000260 15 1 -0.000003120 0.000006408 -0.000002493 16 6 0.000013340 0.000007621 0.000000934 17 1 -0.000006954 -0.000003092 -0.000000587 18 1 -0.000000773 0.000003345 -0.000005596 19 6 -0.000063928 -0.000033386 -0.000010518 20 6 0.000038454 0.000000517 -0.000002454 21 8 0.000004944 -0.000019659 0.000012849 22 8 0.000044001 0.000004045 0.000007747 23 8 -0.000035668 0.000077588 0.000017327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193819 RMS 0.000038925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146213 RMS 0.000019176 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 30 31 33 34 37 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04185 0.00118 0.00376 0.00896 0.01204 Eigenvalues --- 0.01395 0.01739 0.01857 0.02255 0.02333 Eigenvalues --- 0.02687 0.03071 0.03107 0.03439 0.03573 Eigenvalues --- 0.03867 0.04435 0.04743 0.04877 0.04932 Eigenvalues --- 0.05322 0.05548 0.05597 0.05937 0.06968 Eigenvalues --- 0.08231 0.09234 0.09773 0.10118 0.10295 Eigenvalues --- 0.11389 0.11909 0.12582 0.12957 0.13626 Eigenvalues --- 0.15535 0.17507 0.18721 0.21033 0.23717 Eigenvalues --- 0.25643 0.26936 0.28184 0.29028 0.29554 Eigenvalues --- 0.29646 0.29939 0.30019 0.30100 0.30202 Eigenvalues --- 0.30327 0.30818 0.30888 0.31647 0.32076 Eigenvalues --- 0.33535 0.36562 0.36748 0.41406 0.44405 Eigenvalues --- 0.71888 0.83409 0.98994 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D3 1 0.59541 0.53813 -0.13995 0.13478 -0.13103 D46 R2 D33 D34 R1 1 -0.12923 0.12479 0.12118 0.11516 -0.11396 RFO step: Lambda0=8.305714253D-08 Lambda=-3.08029936D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042498 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 0.00007 0.00000 0.00005 0.00005 2.58905 R2 2.64112 -0.00005 0.00000 -0.00011 -0.00011 2.64100 R3 2.02798 -0.00001 0.00000 -0.00002 -0.00002 2.02796 R4 4.27062 -0.00001 0.00000 0.00147 0.00147 4.27210 R5 2.02951 0.00001 0.00000 0.00003 0.00003 2.02954 R6 2.87020 0.00001 0.00000 -0.00004 -0.00004 2.87016 R7 2.58874 0.00015 0.00000 0.00035 0.00035 2.58909 R8 4.27248 -0.00004 0.00000 -0.00009 -0.00009 4.27239 R9 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R10 2.87013 -0.00001 0.00000 0.00000 0.00000 2.87013 R11 2.02794 0.00001 0.00000 0.00002 0.00002 2.02797 R12 2.00935 0.00002 0.00000 0.00005 0.00005 2.00940 R13 2.59483 0.00003 0.00000 0.00001 0.00001 2.59483 R14 2.79949 0.00002 0.00000 0.00007 0.00007 2.79956 R15 2.00939 -0.00001 0.00000 -0.00002 -0.00002 2.00937 R16 2.79958 -0.00002 0.00000 -0.00003 -0.00003 2.79955 R17 2.03897 0.00001 0.00000 0.00001 0.00001 2.03898 R18 2.04992 0.00000 0.00000 0.00001 0.00001 2.04994 R19 2.94578 0.00000 0.00000 -0.00001 -0.00001 2.94577 R20 2.03899 -0.00001 0.00000 0.00000 0.00000 2.03899 R21 2.04993 -0.00001 0.00000 0.00001 0.00001 2.04994 R22 2.63720 -0.00001 0.00000 -0.00005 -0.00005 2.63715 R23 2.25098 0.00001 0.00000 0.00000 0.00000 2.25097 R24 2.63723 -0.00004 0.00000 -0.00009 -0.00009 2.63714 R25 2.25104 -0.00008 0.00000 -0.00009 -0.00009 2.25095 A1 2.07677 0.00000 0.00000 0.00001 0.00001 2.07679 A2 2.09564 0.00003 0.00000 0.00018 0.00018 2.09581 A3 2.08366 -0.00002 0.00000 -0.00015 -0.00015 2.08351 A4 1.64401 0.00001 0.00000 -0.00010 -0.00010 1.64391 A5 2.09537 0.00000 0.00000 0.00003 0.00003 2.09539 A6 2.08739 0.00001 0.00000 0.00009 0.00009 2.08748 A7 1.71387 0.00000 0.00000 0.00002 0.00002 1.71389 A8 1.72145 -0.00002 0.00000 -0.00024 -0.00024 1.72121 A9 2.02426 0.00000 0.00000 0.00002 0.00002 2.02428 A10 1.64400 0.00001 0.00000 -0.00007 -0.00007 1.64394 A11 2.09543 0.00001 0.00000 -0.00001 -0.00001 2.09542 A12 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A13 1.71375 0.00001 0.00000 0.00013 0.00013 1.71387 A14 1.72114 -0.00001 0.00000 0.00006 0.00006 1.72120 A15 2.02438 -0.00001 0.00000 -0.00004 -0.00004 2.02434 A16 2.07673 -0.00001 0.00000 0.00005 0.00005 2.07677 A17 2.08336 0.00002 0.00000 0.00021 0.00021 2.08358 A18 2.09604 -0.00001 0.00000 -0.00026 -0.00026 2.09578 A19 1.57966 0.00001 0.00000 -0.00029 -0.00029 1.57938 A20 1.87473 0.00000 0.00000 -0.00020 -0.00020 1.87453 A21 1.68122 0.00000 0.00000 -0.00009 -0.00009 1.68114 A22 2.20970 -0.00001 0.00000 -0.00016 -0.00016 2.20955 A23 2.08912 0.00003 0.00000 0.00056 0.00056 2.08967 A24 1.88514 -0.00002 0.00000 -0.00009 -0.00009 1.88506 A25 1.87446 0.00001 0.00000 0.00015 0.00015 1.87461 A26 1.57891 0.00001 0.00000 0.00023 0.00023 1.57915 A27 1.68166 -0.00002 0.00000 -0.00036 -0.00036 1.68130 A28 2.20953 0.00000 0.00000 0.00002 0.00002 2.20955 A29 1.88501 0.00000 0.00000 0.00004 0.00004 1.88505 A30 2.08978 0.00000 0.00000 -0.00010 -0.00010 2.08968 A31 1.94431 0.00000 0.00000 0.00009 0.00009 1.94440 A32 1.84987 0.00000 0.00000 -0.00009 -0.00009 1.84978 A33 1.96500 0.00000 0.00000 0.00003 0.00003 1.96503 A34 1.85458 0.00000 0.00000 -0.00004 -0.00004 1.85454 A35 1.94906 0.00000 0.00000 -0.00001 -0.00001 1.94906 A36 1.89407 0.00000 0.00000 0.00000 0.00000 1.89408 A37 1.96499 0.00001 0.00000 0.00006 0.00006 1.96505 A38 1.94453 0.00000 0.00000 -0.00002 -0.00002 1.94450 A39 1.84982 0.00000 0.00000 -0.00006 -0.00006 1.84976 A40 1.94894 0.00000 0.00000 0.00008 0.00008 1.94902 A41 1.89409 0.00000 0.00000 -0.00005 -0.00005 1.89404 A42 1.85452 0.00000 0.00000 -0.00002 -0.00002 1.85450 A43 1.86177 0.00001 0.00000 -0.00002 -0.00002 1.86175 A44 2.28797 0.00005 0.00000 0.00019 0.00019 2.28817 A45 2.13327 -0.00005 0.00000 -0.00018 -0.00018 2.13310 A46 1.86169 0.00001 0.00000 0.00004 0.00004 1.86173 A47 2.28801 0.00003 0.00000 0.00017 0.00017 2.28818 A48 2.13331 -0.00004 0.00000 -0.00021 -0.00021 2.13310 A49 1.92326 0.00000 0.00000 0.00000 0.00000 1.92326 D1 -1.17725 0.00001 0.00000 0.00003 0.00003 -1.17722 D2 -2.95719 0.00000 0.00000 0.00007 0.00007 -2.95712 D3 0.60997 -0.00001 0.00000 -0.00030 -0.00030 0.60968 D4 1.71481 0.00001 0.00000 0.00020 0.00020 1.71501 D5 -0.06513 0.00000 0.00000 0.00024 0.00024 -0.06489 D6 -2.78115 -0.00001 0.00000 -0.00013 -0.00013 -2.78128 D7 -0.00042 0.00000 0.00000 0.00020 0.00020 -0.00022 D8 2.89369 0.00000 0.00000 0.00018 0.00018 2.89387 D9 -2.89422 -0.00001 0.00000 -0.00001 -0.00001 -2.89423 D10 -0.00012 -0.00001 0.00000 -0.00003 -0.00003 -0.00014 D11 -1.23909 0.00001 0.00000 -0.00007 -0.00007 -1.23916 D12 1.01039 0.00001 0.00000 -0.00041 -0.00041 1.00998 D13 2.95032 -0.00002 0.00000 -0.00058 -0.00058 2.94974 D14 0.87615 0.00002 0.00000 -0.00006 -0.00006 0.87608 D15 3.12562 0.00001 0.00000 -0.00040 -0.00040 3.12522 D16 -1.21763 -0.00002 0.00000 -0.00058 -0.00058 -1.21820 D17 2.93572 0.00001 0.00000 -0.00010 -0.00010 2.93562 D18 -1.09799 0.00000 0.00000 -0.00044 -0.00044 -1.09842 D19 0.84195 -0.00003 0.00000 -0.00061 -0.00061 0.84134 D20 -0.57301 0.00000 0.00000 0.00003 0.00003 -0.57298 D21 -2.77814 0.00000 0.00000 -0.00010 -0.00010 -2.77823 D22 1.49514 0.00000 0.00000 -0.00003 -0.00003 1.49511 D23 1.16997 0.00000 0.00000 -0.00021 -0.00021 1.16976 D24 -1.03516 0.00000 0.00000 -0.00034 -0.00034 -1.03550 D25 -3.04507 0.00000 0.00000 -0.00027 -0.00027 -3.04535 D26 2.97738 -0.00001 0.00000 -0.00032 -0.00032 2.97706 D27 0.77225 -0.00001 0.00000 -0.00045 -0.00045 0.77181 D28 -1.23766 -0.00001 0.00000 -0.00038 -0.00038 -1.23804 D29 1.17706 -0.00001 0.00000 0.00018 0.00018 1.17725 D30 -1.71521 -0.00001 0.00000 0.00013 0.00013 -1.71508 D31 2.95687 0.00001 0.00000 0.00029 0.00029 2.95716 D32 0.06459 0.00000 0.00000 0.00024 0.00024 0.06483 D33 -0.60979 0.00001 0.00000 0.00015 0.00015 -0.60964 D34 2.78112 0.00000 0.00000 0.00010 0.00010 2.78123 D35 -1.00867 0.00000 0.00000 -0.00043 -0.00043 -1.00910 D36 1.24025 0.00001 0.00000 -0.00028 -0.00028 1.23997 D37 -2.94856 0.00001 0.00000 -0.00037 -0.00037 -2.94894 D38 -3.12394 -0.00001 0.00000 -0.00043 -0.00043 -3.12437 D39 -0.87502 0.00000 0.00000 -0.00028 -0.00028 -0.87530 D40 1.21935 0.00000 0.00000 -0.00037 -0.00037 1.21898 D41 1.09965 0.00000 0.00000 -0.00043 -0.00043 1.09922 D42 -2.93461 0.00000 0.00000 -0.00028 -0.00028 -2.93489 D43 -0.84024 0.00001 0.00000 -0.00037 -0.00037 -0.84061 D44 2.77924 0.00000 0.00000 -0.00030 -0.00030 2.77894 D45 -1.49404 -0.00001 0.00000 -0.00035 -0.00035 -1.49439 D46 0.57411 -0.00001 0.00000 -0.00038 -0.00038 0.57373 D47 1.03646 0.00000 0.00000 -0.00025 -0.00025 1.03621 D48 3.04637 -0.00001 0.00000 -0.00030 -0.00030 3.04606 D49 -1.16866 -0.00001 0.00000 -0.00034 -0.00034 -1.16900 D50 -0.77067 0.00000 0.00000 -0.00042 -0.00042 -0.77109 D51 1.23923 0.00000 0.00000 -0.00047 -0.00047 1.23876 D52 -2.97580 -0.00001 0.00000 -0.00050 -0.00050 -2.97630 D53 -0.00102 0.00000 0.00000 0.00053 0.00053 -0.00049 D54 -1.81757 -0.00001 0.00000 0.00008 0.00008 -1.81749 D55 1.79543 -0.00001 0.00000 0.00019 0.00019 1.79563 D56 1.81686 0.00001 0.00000 -0.00011 -0.00011 1.81674 D57 0.00030 -0.00001 0.00000 -0.00056 -0.00056 -0.00026 D58 -2.66988 -0.00001 0.00000 -0.00044 -0.00044 -2.67032 D59 -1.79714 0.00002 0.00000 0.00074 0.00074 -1.79640 D60 2.66949 0.00000 0.00000 0.00029 0.00029 2.66978 D61 -0.00069 0.00000 0.00000 0.00041 0.00041 -0.00028 D62 -1.86029 0.00001 0.00000 0.00004 0.00004 -1.86025 D63 1.26133 0.00000 0.00000 -0.00011 -0.00011 1.26123 D64 2.77853 0.00000 0.00000 0.00034 0.00034 2.77887 D65 -0.38304 -0.00001 0.00000 0.00019 0.00019 -0.38284 D66 0.07094 0.00000 0.00000 -0.00023 -0.00023 0.07070 D67 -3.09063 -0.00001 0.00000 -0.00038 -0.00038 -3.09101 D68 1.86127 0.00000 0.00000 -0.00041 -0.00041 1.86086 D69 -1.26005 0.00000 0.00000 -0.00055 -0.00055 -1.26060 D70 -0.06980 0.00000 0.00000 -0.00044 -0.00044 -0.07024 D71 3.09206 0.00000 0.00000 -0.00058 -0.00058 3.09148 D72 -2.77806 0.00000 0.00000 -0.00037 -0.00036 -2.77842 D73 0.38381 0.00000 0.00000 -0.00050 -0.00050 0.38330 D74 -0.00076 0.00000 0.00000 0.00022 0.00022 -0.00053 D75 2.20199 0.00000 0.00000 0.00030 0.00030 2.20230 D76 -2.04277 0.00000 0.00000 0.00029 0.00029 -2.04247 D77 -2.20333 0.00000 0.00000 0.00009 0.00009 -2.20324 D78 -0.00058 0.00000 0.00000 0.00016 0.00016 -0.00041 D79 2.03785 0.00000 0.00000 0.00016 0.00016 2.03801 D80 2.04129 0.00000 0.00000 0.00014 0.00014 2.04143 D81 -2.03914 0.00000 0.00000 0.00021 0.00021 -2.03893 D82 -0.00071 0.00000 0.00000 0.00021 0.00021 -0.00051 D83 0.11693 0.00001 0.00000 0.00029 0.00029 0.11722 D84 -3.04272 0.00001 0.00000 0.00042 0.00042 -3.04230 D85 -0.11734 0.00000 0.00000 -0.00005 -0.00005 -0.11739 D86 3.04205 0.00000 0.00000 0.00007 0.00007 3.04212 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001788 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.124883D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0732 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2599 -DE/DX = 0.0 ! ! R5 R(2,12) 1.074 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5188 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3699 -DE/DX = 0.0001 ! ! R8 R(3,9) 2.2609 -DE/DX = 0.0 ! ! R9 R(3,11) 1.074 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5188 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0731 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0633 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3731 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4814 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0633 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4815 -DE/DX = 0.0 ! ! R17 R(13,14) 1.079 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0848 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5588 -DE/DX = 0.0 ! ! R20 R(16,17) 1.079 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0848 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3955 -DE/DX = 0.0 ! ! R23 R(19,22) 1.1912 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3956 -DE/DX = 0.0 ! ! R25 R(20,23) 1.1912 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 118.9904 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0711 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3849 -DE/DX = 0.0 ! ! A4 A(1,2,7) 94.1951 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.0557 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.5988 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.1976 -DE/DX = 0.0 ! ! A8 A(7,2,16) 98.632 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9817 -DE/DX = 0.0 ! ! A10 A(4,3,9) 94.1945 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.059 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.5991 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.1904 -DE/DX = 0.0 ! ! A14 A(9,3,13) 98.6142 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9885 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.9878 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.3678 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.094 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.5081 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.4141 -DE/DX = 0.0 ! ! A21 A(2,7,20) 96.3271 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.6066 -DE/DX = 0.0 ! ! A23 A(8,7,20) 119.6975 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.0108 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.3986 -DE/DX = 0.0 ! ! A26 A(3,9,10) 90.4651 -DE/DX = 0.0 ! ! A27 A(3,9,19) 96.3521 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.5969 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.0033 -DE/DX = 0.0 ! ! A30 A(10,9,19) 119.7356 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.4009 -DE/DX = 0.0 ! ! A32 A(3,13,15) 105.9895 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.5861 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2597 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6731 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.5224 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.5859 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.4131 -DE/DX = 0.0 ! ! A39 A(2,16,18) 105.987 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.666 -DE/DX = 0.0 ! ! A41 A(13,16,18) 108.5234 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2562 -DE/DX = 0.0 ! ! A43 A(9,19,21) 106.6713 -DE/DX = 0.0 ! ! A44 A(9,19,22) 131.0911 -DE/DX = 0.0 ! ! A45 A(21,19,22) 122.2275 -DE/DX = -0.0001 ! ! A46 A(7,20,21) 106.6671 -DE/DX = 0.0 ! ! A47 A(7,20,23) 131.0933 -DE/DX = 0.0 ! ! A48 A(21,20,23) 122.2299 -DE/DX = 0.0 ! ! A49 A(19,21,20) 110.1946 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.4516 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.4347 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.9488 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 98.2515 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -3.7316 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.3481 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0242 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.796 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.8268 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0066 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -70.9946 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.8911 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 169.0411 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.1994 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.0851 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -69.7648 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 168.2043 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.9101 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 48.24 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.8309 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -159.1754 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 85.6652 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 67.0342 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.3103 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -174.4697 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 170.5914 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 44.2469 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.9125 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 67.4408 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -98.2742 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.4159 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 3.7009 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.9385 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.3465 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.7925 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.0609 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -168.9403 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.9886 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.1352 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 69.8636 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.0056 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -168.141 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -48.1422 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 159.2387 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -85.6023 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.8943 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.3849 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 174.5439 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -66.9595 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -44.1564 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 71.0026 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -170.5008 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0584 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -104.1391 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 102.8708 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 104.0982 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0175 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -152.9726 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -102.9687 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 152.9506 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0395 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -106.5865 -DE/DX = 0.0 ! ! D63 D(2,7,20,23) 72.2691 -DE/DX = 0.0 ! ! D64 D(8,7,20,21) 159.1979 -DE/DX = 0.0 ! ! D65 D(8,7,20,23) -21.9465 -DE/DX = 0.0 ! ! D66 D(9,7,20,21) 4.0645 -DE/DX = 0.0 ! ! D67 D(9,7,20,23) -177.0799 -DE/DX = 0.0 ! ! D68 D(3,9,19,21) 106.6428 -DE/DX = 0.0 ! ! D69 D(3,9,19,22) -72.1955 -DE/DX = 0.0 ! ! D70 D(7,9,19,21) -3.9994 -DE/DX = 0.0 ! ! D71 D(7,9,19,22) 177.1622 -DE/DX = 0.0 ! ! D72 D(10,9,19,21) -159.1711 -DE/DX = 0.0 ! ! D73 D(10,9,19,22) 21.9905 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0434 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 126.165 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -117.0418 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -126.2414 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.033 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.7602 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 116.9575 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.8341 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0409 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) 6.6996 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) -174.3353 -DE/DX = 0.0 ! ! D85 D(7,20,21,19) -6.7229 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) 174.2966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076038 0.036954 -0.151349 2 6 0 0.238785 -0.161506 0.178608 3 6 0 -0.749378 2.378487 0.158818 4 6 0 -1.582650 1.339480 -0.161734 5 1 0 -1.639140 -0.750767 -0.614045 6 1 0 -2.527456 1.532955 -0.632416 7 6 0 1.030437 0.856809 -1.677072 8 1 0 0.698933 0.043419 -2.276331 9 6 0 0.533752 2.136917 -1.686958 10 1 0 -0.256666 2.505533 -2.295251 11 1 0 -1.065064 3.391732 -0.005835 12 1 0 0.691285 -1.124078 0.029924 13 6 0 0.326966 2.179516 1.211753 14 1 0 1.112855 2.912434 1.114798 15 1 0 -0.150429 2.370629 2.166897 16 6 0 0.892578 0.726949 1.222683 17 1 0 1.967596 0.717353 1.130735 18 1 0 0.665900 0.276072 2.182926 19 6 0 1.616244 3.051415 -1.254900 20 6 0 2.444426 0.917484 -1.239377 21 8 0 2.705604 2.248963 -0.912968 22 8 0 1.647270 4.238436 -1.160613 23 8 0 3.267789 0.063520 -1.130890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370043 0.000000 3 C 2.384468 2.725513 0.000000 4 C 1.397619 2.384621 1.369902 0.000000 5 H 1.073162 2.121823 3.343834 2.139371 0.000000 6 H 2.139173 3.343808 2.121919 1.073142 2.450475 7 C 2.727129 2.259917 2.975523 3.058994 3.292563 8 H 2.768775 2.506084 3.671526 3.370003 2.976661 9 C 3.059308 2.974910 2.260899 2.727888 3.769791 10 H 3.370693 3.671314 2.506264 2.769442 3.916782 11 H 3.357951 3.789399 1.073981 2.122248 4.226084 12 H 2.122330 1.073968 3.789470 3.358070 2.446414 13 C 2.901213 2.560380 1.518808 2.497750 3.973118 14 H 3.829199 3.330098 2.160303 3.371863 4.897082 15 H 3.417170 3.242913 2.095515 2.921822 4.437681 16 C 2.497900 1.518845 2.560353 2.901475 3.459308 17 H 3.372001 2.160492 3.329555 3.829068 4.267104 18 H 2.922390 2.095517 3.243482 3.418222 3.767048 19 C 4.189652 3.778253 2.836828 3.789281 5.046266 20 C 3.788510 2.835446 3.780193 4.190076 4.455291 21 O 4.446781 3.617608 3.619724 4.447542 5.288150 22 O 5.107590 4.810076 3.308206 4.453548 5.999281 23 O 4.452981 3.307610 4.812489 5.108238 5.000815 6 7 8 9 10 6 H 0.000000 7 C 3.769229 0.000000 8 H 3.915452 1.063301 0.000000 9 C 3.293604 1.373124 2.181142 0.000000 10 H 2.977821 2.181071 2.641124 1.063325 0.000000 11 H 2.446681 3.689173 4.413394 2.637603 2.584624 12 H 4.225969 2.636811 2.584941 3.688711 4.413516 13 C 3.459296 3.254187 4.107067 2.906389 3.570152 14 H 4.267035 3.467986 4.461203 2.964223 3.697240 15 H 3.766711 4.296765 5.087199 3.921086 4.465450 16 C 3.973371 2.905934 3.570408 3.253118 4.106091 17 H 4.896877 2.963359 3.697538 3.465611 4.458958 18 H 4.438855 3.920424 4.465444 4.296068 5.086815 19 C 4.456844 2.310345 3.306481 1.481475 2.210906 20 C 5.046466 1.481427 2.210432 2.310416 3.306459 21 O 5.289262 2.308275 3.278706 2.308366 3.278960 22 O 5.002695 3.476006 4.443236 2.435846 2.813419 23 O 5.999382 2.435851 2.812732 3.476082 4.443079 11 12 13 14 15 11 H 0.000000 12 H 4.845471 0.000000 13 C 2.211275 3.527489 0.000000 14 H 2.495772 4.200964 1.078977 0.000000 15 H 2.569041 4.181879 1.084772 1.730997 0.000000 16 C 3.527420 2.211220 1.558842 2.199206 2.163582 17 H 4.200134 2.496322 2.199125 2.355677 2.879754 18 H 4.182613 2.568361 2.163597 2.879422 2.248071 19 C 2.977481 4.465541 2.916646 2.426558 3.910664 20 C 4.467668 2.975333 3.476262 3.360810 4.521903 21 O 4.043112 4.040288 3.190170 2.662494 4.202058 22 O 3.067112 5.575647 3.407415 2.687262 4.218145 23 O 5.578205 3.065331 4.314378 4.219379 5.280375 16 17 18 19 20 16 C 0.000000 17 H 1.078986 0.000000 18 H 1.084776 1.730967 0.000000 19 C 3.473508 3.355972 4.519328 0.000000 20 C 2.916552 2.425871 3.909823 2.289058 0.000000 21 O 3.188197 2.658422 4.199673 1.395547 1.395561 22 O 4.310476 4.213183 5.276615 1.191165 3.416195 23 O 3.408970 2.689414 4.218575 3.416211 1.191197 21 22 23 21 O 0.000000 22 O 2.267025 0.000000 23 O 2.267091 4.478492 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 2.296720 0.701856 -0.653801 2 6 0 1.370449 1.363707 0.108429 3 6 0 1.374572 -1.361802 0.105573 4 6 0 2.298632 -0.695761 -0.655435 5 1 0 2.850278 1.230066 -1.406293 6 1 0 2.853626 -1.220405 -1.409334 7 6 0 -0.386374 0.686906 -1.141666 8 1 0 -0.077306 1.321691 -1.936735 9 6 0 -0.385399 -0.686218 -1.142528 10 1 0 -0.075142 -1.319432 -1.938417 11 1 0 1.246064 -2.421803 -0.009823 12 1 0 1.239384 2.423660 -0.004402 13 6 0 0.943072 -0.780539 1.440758 14 1 0 -0.008029 -1.181110 1.755626 15 1 0 1.672626 -1.124450 2.166158 16 6 0 0.940129 0.778299 1.442224 17 1 0 -0.012712 1.174562 1.757311 18 1 0 1.667863 1.123614 2.168790 19 6 0 -1.436854 -1.145435 -0.205336 20 6 0 -1.439047 1.143622 -0.204694 21 8 0 -1.967560 -0.001590 0.392596 22 8 0 -1.814601 -2.240588 0.071827 23 8 0 -1.819344 2.237902 0.072574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022571 0.9008938 0.6865639 ********************************************************************** 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) (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) (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) (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 -- -20.52373 -20.47534 -20.47484 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22168 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19403 -11.19367 -1.50653 -1.44277 Alpha occ. eigenvalues -- -1.39050 -1.17844 -1.11760 -1.04658 -1.04307 Alpha occ. eigenvalues -- -0.94134 -0.87698 -0.84843 -0.83771 -0.79469 Alpha occ. eigenvalues -- -0.73203 -0.70683 -0.69604 -0.69207 -0.65793 Alpha occ. eigenvalues -- -0.63647 -0.63100 -0.61804 -0.61489 -0.60937 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51826 -0.51785 Alpha occ. eigenvalues -- -0.49787 -0.48471 -0.47216 -0.46049 -0.44077 Alpha occ. eigenvalues -- -0.35523 -0.32328 Alpha virt. eigenvalues -- 0.05808 0.09592 0.21742 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28731 0.30202 0.30690 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35538 0.36078 0.38313 Alpha virt. eigenvalues -- 0.38939 0.40576 0.41112 0.42104 0.44812 Alpha virt. eigenvalues -- 0.47682 0.49056 0.56541 0.57762 0.64784 Alpha virt. eigenvalues -- 0.67555 0.68327 0.72613 0.83605 0.88139 Alpha virt. eigenvalues -- 0.89029 0.90478 0.93512 0.94382 0.98050 Alpha virt. eigenvalues -- 0.98421 1.00145 1.01705 1.03179 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07980 1.10518 1.11754 Alpha virt. eigenvalues -- 1.13158 1.16328 1.18564 1.21675 1.23287 Alpha virt. eigenvalues -- 1.26240 1.26633 1.29431 1.29751 1.30149 Alpha virt. eigenvalues -- 1.32039 1.33763 1.34170 1.35383 1.38443 Alpha virt. eigenvalues -- 1.40048 1.42166 1.43183 1.50875 1.54288 Alpha virt. eigenvalues -- 1.60817 1.64331 1.70229 1.76970 1.77245 Alpha virt. eigenvalues -- 1.82419 1.88875 1.90567 1.93189 1.93628 Alpha virt. eigenvalues -- 1.96269 1.96587 2.00682 2.02859 2.09144 Alpha virt. eigenvalues -- 2.14245 2.16491 2.32313 2.43107 2.51575 Alpha virt. eigenvalues -- 2.64000 3.29745 3.57287 3.74199 3.96329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267140 0.441413 -0.103402 0.422078 0.404828 -0.034959 2 C 0.441413 5.466659 -0.041966 -0.103372 -0.036945 0.002528 3 C -0.103402 -0.041966 5.466090 0.441449 0.002528 -0.036907 4 C 0.422078 -0.103372 0.441449 5.267181 -0.034930 0.404828 5 H 0.404828 -0.036945 0.002528 -0.034930 0.422462 -0.001636 6 H -0.034959 0.002528 -0.036907 0.404828 -0.001636 0.422451 7 C -0.026851 0.046133 -0.019607 -0.030610 0.000894 -0.000005 8 H -0.005106 -0.009623 0.000604 -0.000014 0.000139 0.000000 9 C -0.030606 -0.019676 0.046158 -0.026783 -0.000005 0.000894 10 H -0.000015 0.000604 -0.009588 -0.005089 0.000000 0.000138 11 H 0.003163 0.000027 0.397145 -0.036389 -0.000032 -0.002022 12 H -0.036364 0.397108 0.000028 0.003161 -0.002022 -0.000032 13 C 0.009927 -0.063629 0.264003 -0.105659 -0.000001 0.001921 14 H -0.000265 0.002907 -0.042834 0.003849 0.000001 -0.000026 15 H 0.000170 0.003717 -0.053589 -0.001976 -0.000006 -0.000026 16 C -0.105613 0.263952 -0.063635 0.009942 0.001922 -0.000001 17 H 0.003844 -0.042827 0.002905 -0.000265 -0.000026 0.000001 18 H -0.001966 -0.053565 0.003718 0.000165 -0.000026 -0.000006 19 C 0.000285 0.001202 -0.005652 0.000029 0.000002 -0.000020 20 C 0.000025 -0.005719 0.001195 0.000286 -0.000020 0.000002 21 O -0.000014 -0.000445 -0.000437 -0.000014 0.000000 0.000000 22 O 0.000002 0.000001 -0.000235 0.000031 0.000000 0.000000 23 O 0.000031 -0.000240 0.000001 0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.026851 -0.005106 -0.030606 -0.000015 0.003163 -0.036364 2 C 0.046133 -0.009623 -0.019676 0.000604 0.000027 0.397108 3 C -0.019607 0.000604 0.046158 -0.009588 0.397145 0.000028 4 C -0.030610 -0.000014 -0.026783 -0.005089 -0.036389 0.003161 5 H 0.000894 0.000139 -0.000005 0.000000 -0.000032 -0.002022 6 H -0.000005 0.000000 0.000894 0.000138 -0.002022 -0.000032 7 C 5.967080 0.395158 0.187330 -0.024591 0.000445 -0.009947 8 H 0.395158 0.378497 -0.024557 -0.000122 -0.000007 0.000216 9 C 0.187330 -0.024557 5.966694 0.395186 -0.009910 0.000447 10 H -0.024591 -0.000122 0.395186 0.378427 0.000215 -0.000007 11 H 0.000445 -0.000007 -0.009910 0.000215 0.415096 0.000001 12 H -0.009947 0.000216 0.000447 -0.000007 0.000001 0.415085 13 C -0.002600 0.000012 -0.015560 0.000204 -0.033019 0.002203 14 H 0.000567 -0.000008 -0.004770 0.000035 -0.000605 -0.000038 15 H -0.000019 0.000001 0.001202 0.000001 -0.000866 -0.000021 16 C -0.015624 0.000207 -0.002622 0.000012 0.002202 -0.033028 17 H -0.004779 0.000035 0.000577 -0.000008 -0.000038 -0.000599 18 H 0.001204 0.000001 -0.000019 0.000001 -0.000021 -0.000874 19 C -0.075690 0.002257 0.145378 -0.025828 0.000758 -0.000021 20 C 0.145144 -0.025876 -0.075589 0.002258 -0.000021 0.000766 21 O -0.104322 0.001396 -0.104375 0.001393 0.000022 0.000022 22 O 0.003664 -0.000003 -0.082106 -0.000914 0.001402 0.000000 23 O -0.082102 -0.000908 0.003663 -0.000003 0.000000 0.001414 13 14 15 16 17 18 1 C 0.009927 -0.000265 0.000170 -0.105613 0.003844 -0.001966 2 C -0.063629 0.002907 0.003717 0.263952 -0.042827 -0.053565 3 C 0.264003 -0.042834 -0.053589 -0.063635 0.002905 0.003718 4 C -0.105659 0.003849 -0.001976 0.009942 -0.000265 0.000165 5 H -0.000001 0.000001 -0.000006 0.001922 -0.000026 -0.000026 6 H 0.001921 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 7 C -0.002600 0.000567 -0.000019 -0.015624 -0.004779 0.001204 8 H 0.000012 -0.000008 0.000001 0.000207 0.000035 0.000001 9 C -0.015560 -0.004770 0.001202 -0.002622 0.000577 -0.000019 10 H 0.000204 0.000035 0.000001 0.000012 -0.000008 0.000001 11 H -0.033019 -0.000605 -0.000866 0.002202 -0.000038 -0.000021 12 H 0.002203 -0.000038 -0.000021 -0.033028 -0.000599 -0.000874 13 C 5.494836 0.380059 0.396860 0.219293 -0.032889 -0.043396 14 H 0.380059 0.457529 -0.025163 -0.032867 -0.004041 0.001856 15 H 0.396860 -0.025163 0.472115 -0.043402 0.001861 -0.006036 16 C 0.219293 -0.032867 -0.043402 5.494817 0.380086 0.396825 17 H -0.032889 -0.004041 0.001861 0.380086 0.457528 -0.025155 18 H -0.043396 0.001856 -0.006036 0.396825 -0.025155 0.472118 19 C -0.018068 0.002851 0.000035 0.002125 -0.000187 0.000004 20 C 0.002130 -0.000181 0.000004 -0.018029 0.002806 0.000033 21 O 0.000842 0.000562 0.000026 0.000844 0.000614 0.000026 22 O -0.002753 0.003034 -0.000020 0.000035 -0.000009 0.000000 23 O 0.000035 -0.000009 0.000000 -0.002731 0.002973 -0.000020 19 20 21 22 23 1 C 0.000285 0.000025 -0.000014 0.000002 0.000031 2 C 0.001202 -0.005719 -0.000445 0.000001 -0.000240 3 C -0.005652 0.001195 -0.000437 -0.000235 0.000001 4 C 0.000029 0.000286 -0.000014 0.000031 0.000002 5 H 0.000002 -0.000020 0.000000 0.000000 0.000000 6 H -0.000020 0.000002 0.000000 0.000000 0.000000 7 C -0.075690 0.145144 -0.104322 0.003664 -0.082102 8 H 0.002257 -0.025876 0.001396 -0.000003 -0.000908 9 C 0.145378 -0.075589 -0.104375 -0.082106 0.003663 10 H -0.025828 0.002258 0.001393 -0.000914 -0.000003 11 H 0.000758 -0.000021 0.000022 0.001402 0.000000 12 H -0.000021 0.000766 0.000022 0.000000 0.001414 13 C -0.018068 0.002130 0.000842 -0.002753 0.000035 14 H 0.002851 -0.000181 0.000562 0.003034 -0.000009 15 H 0.000035 0.000004 0.000026 -0.000020 0.000000 16 C 0.002125 -0.018029 0.000844 0.000035 -0.002731 17 H -0.000187 0.002806 0.000614 -0.000009 0.002973 18 H 0.000004 0.000033 0.000026 0.000000 -0.000020 19 C 4.406427 -0.082155 0.185175 0.565160 -0.001274 20 C -0.082155 4.406789 0.185022 -0.001271 0.565267 21 O 0.185175 0.185022 8.639907 -0.044992 -0.044987 22 O 0.565160 -0.001271 -0.044992 8.142240 -0.000001 23 O -0.001274 0.565267 -0.044987 -0.000001 8.142073 Mulliken charges: 1 1 C -0.207745 2 C -0.248243 3 C -0.247971 4 C -0.207900 5 H 0.242872 6 H 0.242876 7 C -0.350870 8 H 0.287703 9 C -0.350951 10 H 0.287690 11 H 0.262452 12 H 0.262499 13 C -0.454753 14 H 0.257560 15 H 0.255132 16 C -0.454710 17 H 0.257595 18 H 0.255133 19 C 0.897207 20 C 0.897136 21 O -0.716266 22 O -0.583263 23 O -0.583183 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035127 2 C 0.014256 3 C 0.014481 4 C 0.034976 7 C -0.063167 9 C -0.063261 13 C 0.057939 16 C 0.058018 19 C 0.897207 20 C 0.897136 21 O -0.716266 22 O -0.583263 23 O -0.583183 Electronic spatial extent (au): = 1847.5129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5114 Y= 0.0059 Z= -2.2067 Tot= 5.9368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0096 YY= -84.6403 ZZ= -70.1070 XY= 0.0012 XZ= 2.0895 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7573 YY= -4.3880 ZZ= 10.1453 XY= 0.0012 XZ= 2.0895 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5737 YYY= 0.0807 ZZZ= 1.6720 XYY= 30.7260 XXY= -0.0650 XXZ= -14.3728 XZZ= 0.5403 YZZ= -0.0042 YYZ= -5.9684 XYZ= -0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6589 YYYY= -857.6818 ZZZZ= -408.7173 XXXY= 0.1168 XXXZ= -12.8761 YYYX= -0.0478 YYYZ= -0.0161 ZZZX= -7.5761 ZZZY= 0.0163 XXYY= -375.4376 XXZZ= -245.9156 YYZZ= -186.0739 XXYZ= -0.0381 YYXZ= -0.9475 ZZXY= -0.0106 N-N= 8.242872652119D+02 E-N=-3.065695516991D+03 KE= 6.044421586083D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RHF|3-21G|C10H10O3|HS3911|13-Mar-20 14|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.0760380894,0.0369540691,-0.1513485944|C,0.238 785438,-0.1615055749,0.1786079102|C,-0.7493777832,2.3784873191,0.15881 78055|C,-1.5826499485,1.3394802873,-0.1617335043|H,-1.6391402106,-0.75 07668357,-0.6140451295|H,-2.5274563775,1.5329552299,-0.6324163453|C,1. 030436957,0.8568089273,-1.677072113|H,0.6989334747,0.0434186885,-2.276 3309302|C,0.5337521753,2.136917179,-1.6869575782|H,-0.2566658775,2.505 5333723,-2.2952506683|H,-1.0650644934,3.3917324,-0.0058352221|H,0.6912 851888,-1.1240778158,0.0299242265|C,0.3269657692,2.1795159982,1.211752 854|H,1.1128553012,2.9124338964,1.114797635|H,-0.1504288788,2.37062942 8,2.1668966718|C,0.8925777452,0.7269487507,1.2226833059|H,1.9675957024 ,0.7173534208,1.1307350872|H,0.6659001913,0.2760716675,2.1829255169|C, 1.6162436394,3.051414628,-1.2549002915|C,2.4444264505,0.9174843595,-1. 2393765928|O,2.7056039083,2.2489629873,-0.91296818|O,1.6472697925,4.23 84364734,-1.1606130034|O,3.267789305,0.0635201242,-1.1308896901||Versi on=EM64W-G09RevD.01|State=1-A|HF=-605.6035911|RMSD=8.992e-009|RMSF=3.8 93e-005|Dipole=-2.1764604,-0.8441438,0.0771001|Quadrupole=-3.4958021,- 3.2784781,6.7742801,-0.0666672,3.054508,1.2563921|PG=C01 [X(C10H10O3)] ||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 4 minutes 11.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:23:07 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0760380894,0.0369540691,-0.1513485944 C,0,0.238785438,-0.1615055749,0.1786079102 C,0,-0.7493777832,2.3784873191,0.1588178055 C,0,-1.5826499485,1.3394802873,-0.1617335043 H,0,-1.6391402106,-0.7507668357,-0.6140451295 H,0,-2.5274563775,1.5329552299,-0.6324163453 C,0,1.030436957,0.8568089273,-1.677072113 H,0,0.6989334747,0.0434186885,-2.2763309302 C,0,0.5337521753,2.136917179,-1.6869575782 H,0,-0.2566658775,2.5055333723,-2.2952506683 H,0,-1.0650644934,3.3917324,-0.0058352221 H,0,0.6912851888,-1.1240778158,0.0299242265 C,0,0.3269657692,2.1795159982,1.211752854 H,0,1.1128553012,2.9124338964,1.114797635 H,0,-0.1504288788,2.370629428,2.1668966718 C,0,0.8925777452,0.7269487507,1.2226833059 H,0,1.9675957024,0.7173534208,1.1307350872 H,0,0.6659001913,0.2760716675,2.1829255169 C,0,1.6162436394,3.051414628,-1.2549002915 C,0,2.4444264505,0.9174843595,-1.2393765928 O,0,2.7056039083,2.2489629873,-0.91296818 O,0,1.6472697925,4.2384364734,-1.1606130034 O,0,3.267789305,0.0635201242,-1.1308896901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3976 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0732 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2599 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.074 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5188 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3699 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2609 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0731 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0633 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3731 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4814 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0633 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4815 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.079 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5588 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.079 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0848 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3955 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.1912 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3956 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.9904 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0711 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3849 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.1951 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.0557 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.5988 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1976 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 98.632 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9817 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 94.1945 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.059 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.5991 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1904 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 98.6142 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9885 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.9878 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.3678 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.094 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.5081 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.4141 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 96.3271 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.6066 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 119.6975 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.0108 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.3986 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 90.4651 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 96.3521 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.5969 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.0033 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 119.7356 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.4009 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 105.9895 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.5861 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.2597 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6731 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 108.5224 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.5859 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.4131 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 105.987 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.666 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 108.5234 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.2562 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 106.6713 calculate D2E/DX2 analytically ! ! A44 A(9,19,22) 131.0911 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 122.2275 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.6671 calculate D2E/DX2 analytically ! ! A47 A(7,20,23) 131.0933 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 122.2299 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 110.1946 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.4516 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.4347 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.9488 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 98.2515 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -3.7316 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.3481 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0242 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.796 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.8268 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0066 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -70.9946 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.8911 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 169.0411 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 50.1994 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.0851 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -69.7648 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 168.2043 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.9101 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 48.24 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.8309 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -159.1754 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 85.6652 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.0342 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.3103 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -174.4697 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 170.5914 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 44.2469 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -70.9125 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 67.4408 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -98.2742 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.4159 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 3.7009 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.9385 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.3465 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.7925 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.0609 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -168.9403 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.9886 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -50.1352 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 69.8636 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.0056 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -168.141 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -48.1422 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 159.2387 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -85.6023 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.8943 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.3849 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 174.5439 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -66.9595 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -44.1564 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 71.0026 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -170.5008 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0584 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -104.1391 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 102.8708 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 104.0982 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0175 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -152.9726 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -102.9687 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 152.9506 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0395 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -106.5865 calculate D2E/DX2 analytically ! ! D63 D(2,7,20,23) 72.2691 calculate D2E/DX2 analytically ! ! D64 D(8,7,20,21) 159.1979 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,23) -21.9465 calculate D2E/DX2 analytically ! ! D66 D(9,7,20,21) 4.0645 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,23) -177.0799 calculate D2E/DX2 analytically ! ! D68 D(3,9,19,21) 106.6428 calculate D2E/DX2 analytically ! ! D69 D(3,9,19,22) -72.1955 calculate D2E/DX2 analytically ! ! D70 D(7,9,19,21) -3.9994 calculate D2E/DX2 analytically ! ! D71 D(7,9,19,22) 177.1622 calculate D2E/DX2 analytically ! ! D72 D(10,9,19,21) -159.1711 calculate D2E/DX2 analytically ! ! D73 D(10,9,19,22) 21.9905 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -0.0434 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 126.165 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -117.0418 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -126.2414 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -0.033 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.7602 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 116.9575 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.8341 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -0.0409 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) 6.6996 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) -174.3353 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,19) -6.7229 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) 174.2966 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076038 0.036954 -0.151349 2 6 0 0.238785 -0.161506 0.178608 3 6 0 -0.749378 2.378487 0.158818 4 6 0 -1.582650 1.339480 -0.161734 5 1 0 -1.639140 -0.750767 -0.614045 6 1 0 -2.527456 1.532955 -0.632416 7 6 0 1.030437 0.856809 -1.677072 8 1 0 0.698933 0.043419 -2.276331 9 6 0 0.533752 2.136917 -1.686958 10 1 0 -0.256666 2.505533 -2.295251 11 1 0 -1.065064 3.391732 -0.005835 12 1 0 0.691285 -1.124078 0.029924 13 6 0 0.326966 2.179516 1.211753 14 1 0 1.112855 2.912434 1.114798 15 1 0 -0.150429 2.370629 2.166897 16 6 0 0.892578 0.726949 1.222683 17 1 0 1.967596 0.717353 1.130735 18 1 0 0.665900 0.276072 2.182926 19 6 0 1.616244 3.051415 -1.254900 20 6 0 2.444426 0.917484 -1.239377 21 8 0 2.705604 2.248963 -0.912968 22 8 0 1.647270 4.238436 -1.160613 23 8 0 3.267789 0.063520 -1.130890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370043 0.000000 3 C 2.384468 2.725513 0.000000 4 C 1.397619 2.384621 1.369902 0.000000 5 H 1.073162 2.121823 3.343834 2.139371 0.000000 6 H 2.139173 3.343808 2.121919 1.073142 2.450475 7 C 2.727129 2.259917 2.975523 3.058994 3.292563 8 H 2.768775 2.506084 3.671526 3.370003 2.976661 9 C 3.059308 2.974910 2.260899 2.727888 3.769791 10 H 3.370693 3.671314 2.506264 2.769442 3.916782 11 H 3.357951 3.789399 1.073981 2.122248 4.226084 12 H 2.122330 1.073968 3.789470 3.358070 2.446414 13 C 2.901213 2.560380 1.518808 2.497750 3.973118 14 H 3.829199 3.330098 2.160303 3.371863 4.897082 15 H 3.417170 3.242913 2.095515 2.921822 4.437681 16 C 2.497900 1.518845 2.560353 2.901475 3.459308 17 H 3.372001 2.160492 3.329555 3.829068 4.267104 18 H 2.922390 2.095517 3.243482 3.418222 3.767048 19 C 4.189652 3.778253 2.836828 3.789281 5.046266 20 C 3.788510 2.835446 3.780193 4.190076 4.455291 21 O 4.446781 3.617608 3.619724 4.447542 5.288150 22 O 5.107590 4.810076 3.308206 4.453548 5.999281 23 O 4.452981 3.307610 4.812489 5.108238 5.000815 6 7 8 9 10 6 H 0.000000 7 C 3.769229 0.000000 8 H 3.915452 1.063301 0.000000 9 C 3.293604 1.373124 2.181142 0.000000 10 H 2.977821 2.181071 2.641124 1.063325 0.000000 11 H 2.446681 3.689173 4.413394 2.637603 2.584624 12 H 4.225969 2.636811 2.584941 3.688711 4.413516 13 C 3.459296 3.254187 4.107067 2.906389 3.570152 14 H 4.267035 3.467986 4.461203 2.964223 3.697240 15 H 3.766711 4.296765 5.087199 3.921086 4.465450 16 C 3.973371 2.905934 3.570408 3.253118 4.106091 17 H 4.896877 2.963359 3.697538 3.465611 4.458958 18 H 4.438855 3.920424 4.465444 4.296068 5.086815 19 C 4.456844 2.310345 3.306481 1.481475 2.210906 20 C 5.046466 1.481427 2.210432 2.310416 3.306459 21 O 5.289262 2.308275 3.278706 2.308366 3.278960 22 O 5.002695 3.476006 4.443236 2.435846 2.813419 23 O 5.999382 2.435851 2.812732 3.476082 4.443079 11 12 13 14 15 11 H 0.000000 12 H 4.845471 0.000000 13 C 2.211275 3.527489 0.000000 14 H 2.495772 4.200964 1.078977 0.000000 15 H 2.569041 4.181879 1.084772 1.730997 0.000000 16 C 3.527420 2.211220 1.558842 2.199206 2.163582 17 H 4.200134 2.496322 2.199125 2.355677 2.879754 18 H 4.182613 2.568361 2.163597 2.879422 2.248071 19 C 2.977481 4.465541 2.916646 2.426558 3.910664 20 C 4.467668 2.975333 3.476262 3.360810 4.521903 21 O 4.043112 4.040288 3.190170 2.662494 4.202058 22 O 3.067112 5.575647 3.407415 2.687262 4.218145 23 O 5.578205 3.065331 4.314378 4.219379 5.280375 16 17 18 19 20 16 C 0.000000 17 H 1.078986 0.000000 18 H 1.084776 1.730967 0.000000 19 C 3.473508 3.355972 4.519328 0.000000 20 C 2.916552 2.425871 3.909823 2.289058 0.000000 21 O 3.188197 2.658422 4.199673 1.395547 1.395561 22 O 4.310476 4.213183 5.276615 1.191165 3.416195 23 O 3.408970 2.689414 4.218575 3.416211 1.191197 21 22 23 21 O 0.000000 22 O 2.267025 0.000000 23 O 2.267091 4.478492 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 2.296720 0.701856 -0.653801 2 6 0 1.370449 1.363707 0.108429 3 6 0 1.374572 -1.361802 0.105573 4 6 0 2.298632 -0.695761 -0.655435 5 1 0 2.850278 1.230066 -1.406293 6 1 0 2.853626 -1.220405 -1.409334 7 6 0 -0.386374 0.686906 -1.141666 8 1 0 -0.077306 1.321691 -1.936735 9 6 0 -0.385399 -0.686218 -1.142528 10 1 0 -0.075142 -1.319432 -1.938417 11 1 0 1.246064 -2.421803 -0.009823 12 1 0 1.239384 2.423660 -0.004402 13 6 0 0.943072 -0.780539 1.440758 14 1 0 -0.008029 -1.181110 1.755626 15 1 0 1.672626 -1.124450 2.166158 16 6 0 0.940129 0.778299 1.442224 17 1 0 -0.012712 1.174562 1.757311 18 1 0 1.667863 1.123614 2.168790 19 6 0 -1.436854 -1.145435 -0.205336 20 6 0 -1.439047 1.143622 -0.204694 21 8 0 -1.967560 -0.001590 0.392596 22 8 0 -1.814601 -2.240588 0.071827 23 8 0 -1.819344 2.237902 0.072574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022571 0.9008938 0.6865639 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2872652119 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\subs TS guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591138 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.50D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.96D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.80D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.84D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.12D-06 3.54D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.61D-09 1.70D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.67D-10 2.82D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.22D-11 6.26D-07. 2 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.32D-13 2.27D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.85D-14 4.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 41 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.32D+00 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 9.15D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-04 1.32D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-08 1.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.04D-11 8.66D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.31D-13 6.38D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 473 with 72 vectors. Isotropic polarizability for W= 0.000000 96.30 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) (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) (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) (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 -- -20.52373 -20.47534 -20.47484 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22168 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19403 -11.19367 -1.50653 -1.44277 Alpha occ. eigenvalues -- -1.39050 -1.17844 -1.11760 -1.04658 -1.04307 Alpha occ. eigenvalues -- -0.94134 -0.87698 -0.84843 -0.83771 -0.79469 Alpha occ. eigenvalues -- -0.73203 -0.70683 -0.69604 -0.69207 -0.65793 Alpha occ. eigenvalues -- -0.63647 -0.63100 -0.61804 -0.61489 -0.60937 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51826 -0.51785 Alpha occ. eigenvalues -- -0.49787 -0.48471 -0.47216 -0.46049 -0.44077 Alpha occ. eigenvalues -- -0.35523 -0.32328 Alpha virt. eigenvalues -- 0.05808 0.09592 0.21742 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28731 0.30202 0.30690 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35538 0.36078 0.38313 Alpha virt. eigenvalues -- 0.38939 0.40576 0.41112 0.42104 0.44812 Alpha virt. eigenvalues -- 0.47682 0.49056 0.56541 0.57762 0.64784 Alpha virt. eigenvalues -- 0.67555 0.68327 0.72613 0.83605 0.88139 Alpha virt. eigenvalues -- 0.89029 0.90478 0.93512 0.94382 0.98050 Alpha virt. eigenvalues -- 0.98421 1.00145 1.01705 1.03179 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07980 1.10518 1.11754 Alpha virt. eigenvalues -- 1.13158 1.16328 1.18564 1.21675 1.23287 Alpha virt. eigenvalues -- 1.26240 1.26633 1.29431 1.29751 1.30149 Alpha virt. eigenvalues -- 1.32039 1.33763 1.34170 1.35383 1.38443 Alpha virt. eigenvalues -- 1.40048 1.42166 1.43183 1.50875 1.54288 Alpha virt. eigenvalues -- 1.60817 1.64331 1.70229 1.76970 1.77245 Alpha virt. eigenvalues -- 1.82419 1.88875 1.90567 1.93189 1.93628 Alpha virt. eigenvalues -- 1.96269 1.96587 2.00682 2.02859 2.09144 Alpha virt. eigenvalues -- 2.14245 2.16491 2.32313 2.43107 2.51575 Alpha virt. eigenvalues -- 2.64000 3.29745 3.57287 3.74199 3.96329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267140 0.441413 -0.103402 0.422078 0.404828 -0.034959 2 C 0.441413 5.466659 -0.041966 -0.103372 -0.036945 0.002528 3 C -0.103402 -0.041966 5.466090 0.441449 0.002528 -0.036907 4 C 0.422078 -0.103372 0.441449 5.267181 -0.034930 0.404828 5 H 0.404828 -0.036945 0.002528 -0.034930 0.422462 -0.001636 6 H -0.034959 0.002528 -0.036907 0.404828 -0.001636 0.422451 7 C -0.026851 0.046133 -0.019607 -0.030610 0.000894 -0.000005 8 H -0.005106 -0.009623 0.000604 -0.000014 0.000139 0.000000 9 C -0.030606 -0.019676 0.046158 -0.026783 -0.000005 0.000894 10 H -0.000015 0.000604 -0.009588 -0.005089 0.000000 0.000138 11 H 0.003163 0.000027 0.397145 -0.036389 -0.000032 -0.002022 12 H -0.036364 0.397108 0.000028 0.003161 -0.002022 -0.000032 13 C 0.009927 -0.063629 0.264003 -0.105659 -0.000001 0.001921 14 H -0.000265 0.002907 -0.042834 0.003849 0.000001 -0.000026 15 H 0.000170 0.003717 -0.053589 -0.001976 -0.000006 -0.000026 16 C -0.105613 0.263952 -0.063635 0.009942 0.001922 -0.000001 17 H 0.003844 -0.042827 0.002905 -0.000265 -0.000026 0.000001 18 H -0.001966 -0.053565 0.003718 0.000165 -0.000026 -0.000006 19 C 0.000285 0.001202 -0.005652 0.000029 0.000002 -0.000020 20 C 0.000025 -0.005719 0.001195 0.000286 -0.000020 0.000002 21 O -0.000014 -0.000445 -0.000437 -0.000014 0.000000 0.000000 22 O 0.000002 0.000001 -0.000235 0.000031 0.000000 0.000000 23 O 0.000031 -0.000240 0.000001 0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.026851 -0.005106 -0.030606 -0.000015 0.003163 -0.036364 2 C 0.046133 -0.009623 -0.019676 0.000604 0.000027 0.397108 3 C -0.019607 0.000604 0.046158 -0.009588 0.397145 0.000028 4 C -0.030610 -0.000014 -0.026783 -0.005089 -0.036389 0.003161 5 H 0.000894 0.000139 -0.000005 0.000000 -0.000032 -0.002022 6 H -0.000005 0.000000 0.000894 0.000138 -0.002022 -0.000032 7 C 5.967080 0.395158 0.187330 -0.024591 0.000445 -0.009947 8 H 0.395158 0.378497 -0.024557 -0.000122 -0.000007 0.000216 9 C 0.187330 -0.024557 5.966694 0.395186 -0.009910 0.000447 10 H -0.024591 -0.000122 0.395186 0.378427 0.000215 -0.000007 11 H 0.000445 -0.000007 -0.009910 0.000215 0.415096 0.000001 12 H -0.009947 0.000216 0.000447 -0.000007 0.000001 0.415085 13 C -0.002600 0.000012 -0.015560 0.000204 -0.033019 0.002203 14 H 0.000567 -0.000008 -0.004770 0.000035 -0.000605 -0.000038 15 H -0.000019 0.000001 0.001202 0.000001 -0.000866 -0.000021 16 C -0.015624 0.000207 -0.002622 0.000012 0.002202 -0.033028 17 H -0.004779 0.000035 0.000577 -0.000008 -0.000038 -0.000599 18 H 0.001204 0.000001 -0.000019 0.000001 -0.000021 -0.000874 19 C -0.075690 0.002257 0.145378 -0.025828 0.000758 -0.000021 20 C 0.145144 -0.025876 -0.075589 0.002258 -0.000021 0.000766 21 O -0.104322 0.001396 -0.104375 0.001393 0.000022 0.000022 22 O 0.003664 -0.000003 -0.082106 -0.000914 0.001402 0.000000 23 O -0.082102 -0.000908 0.003663 -0.000003 0.000000 0.001414 13 14 15 16 17 18 1 C 0.009927 -0.000265 0.000170 -0.105613 0.003844 -0.001966 2 C -0.063629 0.002907 0.003717 0.263952 -0.042827 -0.053565 3 C 0.264003 -0.042834 -0.053589 -0.063635 0.002905 0.003718 4 C -0.105659 0.003849 -0.001976 0.009942 -0.000265 0.000165 5 H -0.000001 0.000001 -0.000006 0.001922 -0.000026 -0.000026 6 H 0.001921 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 7 C -0.002600 0.000567 -0.000019 -0.015624 -0.004779 0.001204 8 H 0.000012 -0.000008 0.000001 0.000207 0.000035 0.000001 9 C -0.015560 -0.004770 0.001202 -0.002622 0.000577 -0.000019 10 H 0.000204 0.000035 0.000001 0.000012 -0.000008 0.000001 11 H -0.033019 -0.000605 -0.000866 0.002202 -0.000038 -0.000021 12 H 0.002203 -0.000038 -0.000021 -0.033028 -0.000599 -0.000874 13 C 5.494836 0.380059 0.396860 0.219293 -0.032889 -0.043396 14 H 0.380059 0.457529 -0.025163 -0.032867 -0.004041 0.001856 15 H 0.396860 -0.025163 0.472115 -0.043402 0.001861 -0.006036 16 C 0.219293 -0.032867 -0.043402 5.494817 0.380086 0.396825 17 H -0.032889 -0.004041 0.001861 0.380086 0.457528 -0.025155 18 H -0.043396 0.001856 -0.006036 0.396825 -0.025155 0.472118 19 C -0.018068 0.002851 0.000035 0.002125 -0.000187 0.000004 20 C 0.002130 -0.000181 0.000004 -0.018029 0.002806 0.000033 21 O 0.000842 0.000562 0.000026 0.000844 0.000614 0.000026 22 O -0.002753 0.003034 -0.000020 0.000035 -0.000009 0.000000 23 O 0.000035 -0.000009 0.000000 -0.002731 0.002973 -0.000020 19 20 21 22 23 1 C 0.000285 0.000025 -0.000014 0.000002 0.000031 2 C 0.001202 -0.005719 -0.000445 0.000001 -0.000240 3 C -0.005652 0.001195 -0.000437 -0.000235 0.000001 4 C 0.000029 0.000286 -0.000014 0.000031 0.000002 5 H 0.000002 -0.000020 0.000000 0.000000 0.000000 6 H -0.000020 0.000002 0.000000 0.000000 0.000000 7 C -0.075690 0.145144 -0.104322 0.003664 -0.082102 8 H 0.002257 -0.025876 0.001396 -0.000003 -0.000908 9 C 0.145378 -0.075589 -0.104375 -0.082106 0.003663 10 H -0.025828 0.002258 0.001393 -0.000914 -0.000003 11 H 0.000758 -0.000021 0.000022 0.001402 0.000000 12 H -0.000021 0.000766 0.000022 0.000000 0.001414 13 C -0.018068 0.002130 0.000842 -0.002753 0.000035 14 H 0.002851 -0.000181 0.000562 0.003034 -0.000009 15 H 0.000035 0.000004 0.000026 -0.000020 0.000000 16 C 0.002125 -0.018029 0.000844 0.000035 -0.002731 17 H -0.000187 0.002806 0.000614 -0.000009 0.002973 18 H 0.000004 0.000033 0.000026 0.000000 -0.000020 19 C 4.406427 -0.082155 0.185175 0.565160 -0.001274 20 C -0.082155 4.406789 0.185022 -0.001271 0.565267 21 O 0.185175 0.185022 8.639907 -0.044992 -0.044987 22 O 0.565160 -0.001271 -0.044992 8.142240 -0.000001 23 O -0.001274 0.565267 -0.044987 -0.000001 8.142073 Mulliken charges: 1 1 C -0.207745 2 C -0.248243 3 C -0.247971 4 C -0.207900 5 H 0.242872 6 H 0.242876 7 C -0.350870 8 H 0.287703 9 C -0.350951 10 H 0.287690 11 H 0.262452 12 H 0.262499 13 C -0.454752 14 H 0.257560 15 H 0.255132 16 C -0.454710 17 H 0.257595 18 H 0.255133 19 C 0.897207 20 C 0.897136 21 O -0.716266 22 O -0.583263 23 O -0.583184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035127 2 C 0.014256 3 C 0.014481 4 C 0.034976 7 C -0.063167 9 C -0.063261 13 C 0.057939 16 C 0.058018 19 C 0.897207 20 C 0.897136 21 O -0.716266 22 O -0.583263 23 O -0.583184 APT charges: 1 1 C -0.094059 2 C -0.059975 3 C -0.059044 4 C -0.094526 5 H 0.058600 6 H 0.058610 7 C -0.089772 8 H 0.039154 9 C -0.090935 10 H 0.039323 11 H 0.038145 12 H 0.038273 13 C 0.049055 14 H 0.028656 15 H 0.008239 16 C 0.049135 17 H 0.028678 18 H 0.008266 19 C 1.222480 20 C 1.222224 21 O -0.869389 22 O -0.765634 23 O -0.765503 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035459 2 C -0.021703 3 C -0.020899 4 C -0.035917 7 C -0.050617 9 C -0.051612 13 C 0.085950 16 C 0.086079 19 C 1.222480 20 C 1.222224 21 O -0.869389 22 O -0.765634 23 O -0.765503 Electronic spatial extent (au): = 1847.5129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5114 Y= 0.0059 Z= -2.2067 Tot= 5.9368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0096 YY= -84.6403 ZZ= -70.1070 XY= 0.0012 XZ= 2.0895 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7573 YY= -4.3880 ZZ= 10.1453 XY= 0.0012 XZ= 2.0895 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5737 YYY= 0.0807 ZZZ= 1.6720 XYY= 30.7260 XXY= -0.0650 XXZ= -14.3728 XZZ= 0.5403 YZZ= -0.0042 YYZ= -5.9684 XYZ= -0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6588 YYYY= -857.6818 ZZZZ= -408.7173 XXXY= 0.1168 XXXZ= -12.8761 YYYX= -0.0478 YYYZ= -0.0161 ZZZX= -7.5761 ZZZY= 0.0163 XXYY= -375.4376 XXZZ= -245.9156 YYZZ= -186.0739 XXYZ= -0.0381 YYXZ= -0.9475 ZZXY= -0.0106 N-N= 8.242872652119D+02 E-N=-3.065695516772D+03 KE= 6.044421584697D+02 Exact polarizability: 102.631 -0.009 111.378 -5.198 0.006 74.902 Approx polarizability: 99.861 -0.012 122.582 -7.891 0.015 70.670 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 --- -647.8730 -2.2948 -1.6543 -0.0002 0.0005 0.0006 Low frequencies --- 2.8187 42.2816 131.4481 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9066254 19.1789308 8.9241802 Diagonal vibrational hyperpolarizability: 322.2093735 0.1810832 -9.9662825 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 -- -647.8730 42.2810 131.4481 Red. masses -- 7.8744 4.4541 6.9193 Frc consts -- 1.9474 0.0047 0.0704 IR Inten -- 67.4363 0.5148 0.0050 Raman Activ -- 122.8737 0.4897 3.1671 Depolar (P) -- 0.5619 0.7500 0.7500 Depolar (U) -- 0.7195 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.04 0.05 -0.09 -0.07 -0.10 0.14 -0.04 2 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.19 0.04 -0.06 3 6 0.33 -0.09 0.17 -0.11 0.04 0.11 0.19 0.04 0.06 4 6 -0.04 -0.10 0.04 -0.05 -0.09 0.07 0.10 0.14 0.04 5 1 -0.21 0.00 -0.15 0.07 -0.19 -0.12 -0.18 0.18 -0.07 6 1 -0.21 0.00 -0.15 -0.07 -0.19 0.12 0.18 0.18 0.07 7 6 -0.29 -0.11 -0.23 -0.02 0.02 0.03 0.02 -0.15 -0.04 8 1 0.21 0.04 0.10 -0.05 0.07 0.04 0.00 -0.20 -0.08 9 6 -0.29 0.11 -0.23 0.02 0.02 -0.03 -0.02 -0.15 0.04 10 1 0.21 -0.04 0.10 0.05 0.07 -0.04 0.00 -0.20 0.08 11 1 0.13 -0.06 0.07 -0.17 0.04 0.20 0.35 0.02 0.09 12 1 0.13 0.06 0.07 0.17 0.04 -0.20 -0.35 0.02 -0.09 13 6 0.01 0.00 0.00 -0.11 0.19 0.05 0.04 0.03 0.01 14 1 -0.02 -0.01 -0.10 -0.18 0.34 0.03 0.03 -0.01 -0.07 15 1 -0.10 0.03 0.13 -0.19 0.13 0.11 -0.01 0.08 0.09 16 6 0.01 0.00 0.00 0.11 0.19 -0.05 -0.04 0.03 -0.01 17 1 -0.02 0.01 -0.10 0.18 0.35 -0.02 -0.03 -0.01 0.07 18 1 -0.10 -0.03 0.13 0.19 0.14 -0.11 0.01 0.08 -0.09 19 6 -0.03 0.01 0.00 0.00 -0.05 -0.08 -0.11 -0.06 -0.02 20 6 -0.03 -0.01 0.00 0.00 -0.05 0.08 0.11 -0.06 0.02 21 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 22 8 0.02 0.00 0.00 -0.01 -0.07 -0.18 -0.32 -0.01 -0.11 23 8 0.02 0.00 0.00 0.01 -0.07 0.18 0.32 -0.01 0.11 4 5 6 A A A Frequencies -- 155.0342 192.6573 230.1578 Red. masses -- 8.9753 13.6609 5.5501 Frc consts -- 0.1271 0.2987 0.1732 IR Inten -- 6.3400 0.2329 0.8692 Raman Activ -- 1.5736 0.1563 2.1959 Depolar (P) -- 0.4312 0.7496 0.7500 Depolar (U) -- 0.6026 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.05 -0.07 0.00 0.03 0.10 0.10 0.09 2 6 0.18 0.00 0.02 -0.08 0.00 0.01 0.23 0.13 0.19 3 6 0.17 0.00 0.02 -0.08 0.00 0.01 -0.23 0.13 -0.19 4 6 0.12 0.00 -0.05 -0.07 0.00 0.03 -0.10 0.10 -0.09 5 1 0.07 0.00 -0.08 -0.05 0.00 0.04 0.16 0.12 0.15 6 1 0.07 0.00 -0.08 -0.05 0.00 0.04 -0.16 0.12 -0.15 7 6 0.05 0.00 0.19 -0.02 0.00 -0.10 -0.04 -0.12 -0.06 8 1 0.05 -0.01 0.17 -0.09 0.00 -0.13 0.08 -0.15 -0.02 9 6 0.05 0.00 0.19 -0.02 0.00 -0.10 0.04 -0.12 0.06 10 1 0.05 0.02 0.17 -0.09 0.00 -0.13 -0.08 -0.15 0.02 11 1 0.20 -0.01 0.04 -0.07 0.00 0.00 -0.25 0.14 -0.22 12 1 0.20 0.01 0.04 -0.08 0.00 0.01 0.25 0.14 0.22 13 6 0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 0.05 -0.09 14 1 0.22 0.02 0.04 -0.12 0.02 0.01 -0.09 0.13 -0.04 15 1 0.24 -0.01 0.02 -0.12 0.00 0.00 -0.05 -0.10 -0.20 16 6 0.23 0.00 0.03 -0.12 0.00 0.00 0.08 0.05 0.09 17 1 0.22 -0.02 0.04 -0.12 -0.02 0.01 0.09 0.13 0.04 18 1 0.24 0.01 0.02 -0.12 -0.01 0.00 0.05 -0.10 0.20 19 6 -0.12 0.01 0.03 0.12 0.01 0.04 -0.04 -0.07 0.06 20 6 -0.12 -0.01 0.03 0.13 -0.01 0.04 0.04 -0.07 -0.07 21 8 -0.11 0.00 0.04 0.60 0.00 0.50 0.00 -0.05 0.00 22 8 -0.33 0.02 -0.19 -0.15 0.04 -0.23 -0.10 -0.05 0.06 23 8 -0.33 -0.02 -0.19 -0.15 -0.04 -0.23 0.10 -0.05 -0.06 7 8 9 A A A Frequencies -- 263.2019 265.1729 403.2525 Red. masses -- 1.9095 3.7267 3.4706 Frc consts -- 0.0779 0.1544 0.3325 IR Inten -- 0.0272 3.6585 5.7713 Raman Activ -- 0.8075 4.9164 12.1803 Depolar (P) -- 0.7498 0.7459 0.4465 Depolar (U) -- 0.8570 0.8544 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.03 0.21 0.00 0.08 0.08 0.00 0.13 2 6 0.04 0.00 0.01 0.07 0.00 -0.09 -0.10 -0.02 -0.04 3 6 -0.05 0.00 0.00 0.06 0.00 -0.09 -0.10 0.02 -0.04 4 6 -0.06 -0.04 -0.04 0.20 -0.01 0.07 0.08 0.00 0.13 5 1 0.09 -0.04 0.08 0.39 0.00 0.21 0.21 -0.01 0.22 6 1 -0.13 -0.04 -0.09 0.38 -0.01 0.20 0.21 0.01 0.22 7 6 -0.01 0.00 -0.02 -0.03 0.00 0.01 -0.09 0.01 -0.15 8 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 9 6 0.02 0.00 0.02 -0.03 0.00 0.02 -0.09 -0.01 -0.15 10 1 0.00 0.00 0.01 -0.05 0.00 0.01 -0.10 0.00 -0.17 11 1 -0.11 0.01 0.01 0.09 0.00 -0.11 -0.16 0.03 -0.08 12 1 0.10 0.01 0.00 0.11 0.01 -0.11 -0.16 -0.03 -0.08 13 6 0.17 0.03 0.06 -0.12 0.00 -0.16 0.15 -0.01 0.05 14 1 0.31 -0.12 0.31 -0.14 -0.02 -0.25 0.20 0.00 0.25 15 1 0.42 0.23 -0.11 -0.20 0.04 -0.06 0.32 -0.01 -0.13 16 6 -0.15 0.03 -0.04 -0.15 0.00 -0.17 0.15 0.01 0.05 17 1 -0.29 -0.13 -0.28 -0.19 0.00 -0.30 0.20 0.00 0.25 18 1 -0.40 0.23 0.11 -0.27 0.00 -0.04 0.32 0.01 -0.13 19 6 0.00 0.00 0.00 -0.03 0.00 0.05 -0.03 0.00 -0.06 20 6 0.00 0.00 -0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 21 8 0.00 -0.01 0.00 -0.01 0.00 0.05 0.05 0.00 -0.04 22 8 -0.02 0.00 -0.05 -0.05 0.01 0.07 -0.06 0.04 0.07 23 8 0.03 0.00 0.04 -0.05 -0.02 0.08 -0.06 -0.04 0.07 10 11 12 A A A Frequencies -- 436.1854 483.7979 588.1059 Red. masses -- 8.3212 6.0054 4.1020 Frc consts -- 0.9328 0.8282 0.8359 IR Inten -- 11.0914 0.3506 0.2504 Raman Activ -- 1.5537 10.4258 5.7905 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.10 0.02 -0.02 0.08 0.20 0.14 0.00 2 6 0.07 0.00 0.06 -0.05 0.00 0.02 0.01 0.03 -0.15 3 6 0.07 0.00 0.06 0.05 0.00 -0.02 -0.02 0.03 0.15 4 6 -0.07 0.01 -0.10 -0.02 -0.02 -0.08 -0.20 0.14 0.00 5 1 -0.20 0.01 -0.18 0.05 0.03 0.13 0.47 0.07 0.14 6 1 -0.20 -0.01 -0.18 -0.05 0.03 -0.13 -0.47 0.06 -0.14 7 6 0.18 0.03 -0.07 0.24 0.04 0.27 0.02 0.03 0.02 8 1 0.23 -0.01 -0.08 0.21 0.19 0.38 -0.04 0.06 0.02 9 6 0.18 -0.03 -0.07 -0.24 0.04 -0.27 -0.02 0.03 -0.02 10 1 0.23 0.01 -0.07 -0.21 0.19 -0.38 0.04 0.06 -0.02 11 1 0.15 -0.02 0.12 -0.03 0.01 0.03 0.03 0.05 -0.07 12 1 0.15 0.02 0.12 0.03 0.01 -0.03 -0.03 0.05 0.07 13 6 -0.07 0.01 0.02 0.03 0.11 -0.04 -0.03 -0.15 0.16 14 1 -0.11 0.00 -0.11 0.06 0.06 -0.03 -0.08 -0.09 0.11 15 1 -0.17 -0.01 0.12 0.06 0.12 -0.06 -0.09 -0.09 0.25 16 6 -0.07 -0.01 0.02 -0.03 0.11 0.04 0.03 -0.15 -0.16 17 1 -0.11 0.00 -0.11 -0.06 0.06 0.03 0.08 -0.09 -0.11 18 1 -0.17 0.01 0.12 -0.06 0.12 0.06 0.09 -0.09 -0.25 19 6 0.07 0.01 -0.08 -0.13 -0.07 -0.14 -0.02 -0.02 -0.01 20 6 0.07 -0.01 -0.08 0.13 -0.07 0.14 0.02 -0.02 0.01 21 8 0.19 0.00 -0.22 0.00 -0.06 0.00 0.00 -0.03 0.00 22 8 -0.22 0.20 0.24 -0.03 -0.04 0.14 -0.02 -0.02 0.03 23 8 -0.22 -0.20 0.24 0.03 -0.04 -0.14 0.02 -0.02 -0.03 13 14 15 A A A Frequencies -- 619.3924 635.2799 648.9080 Red. masses -- 3.0801 5.8165 4.5386 Frc consts -- 0.6962 1.3831 1.1260 IR Inten -- 0.5129 0.0780 11.1531 Raman Activ -- 3.9543 16.3948 1.2352 Depolar (P) -- 0.7500 0.2756 0.7499 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.18 -0.15 0.03 0.18 0.03 -0.06 0.12 2 6 -0.12 -0.04 -0.02 -0.03 0.30 -0.02 -0.08 -0.04 0.00 3 6 0.12 -0.04 0.02 -0.03 -0.30 -0.02 0.08 -0.04 0.00 4 6 -0.09 -0.04 -0.18 -0.15 -0.04 0.18 -0.02 -0.06 -0.12 5 1 0.28 0.06 0.39 -0.08 -0.20 0.06 0.13 0.01 0.25 6 1 -0.28 0.06 -0.39 -0.08 0.20 0.06 -0.13 0.01 -0.25 7 6 0.05 -0.07 -0.05 0.06 -0.02 0.05 -0.20 0.12 0.01 8 1 0.11 -0.19 -0.13 0.11 0.00 0.10 -0.36 0.28 0.07 9 6 -0.05 -0.07 0.05 0.06 0.03 0.05 0.20 0.12 -0.01 10 1 -0.11 -0.19 0.13 0.12 0.00 0.10 0.36 0.28 -0.08 11 1 0.02 -0.03 0.05 -0.10 -0.28 -0.14 -0.02 -0.03 0.03 12 1 -0.02 -0.03 -0.05 -0.10 0.28 -0.14 0.02 -0.03 -0.03 13 6 0.00 0.07 -0.04 0.07 -0.06 -0.20 0.01 0.05 -0.03 14 1 -0.07 0.10 -0.22 0.11 0.02 0.05 -0.04 0.07 -0.16 15 1 -0.18 0.04 0.12 0.16 0.12 -0.22 -0.12 0.02 0.08 16 6 0.00 0.07 0.04 0.07 0.06 -0.20 -0.01 0.05 0.03 17 1 0.07 0.10 0.22 0.11 -0.02 0.05 0.04 0.07 0.16 18 1 0.18 0.04 -0.12 0.16 -0.12 -0.22 0.12 0.02 -0.08 19 6 -0.01 0.05 0.06 0.06 0.05 0.05 0.15 -0.09 -0.05 20 6 0.01 0.05 -0.06 0.06 -0.05 0.05 -0.15 -0.09 0.05 21 8 0.00 0.06 0.00 -0.03 0.00 -0.03 0.00 -0.10 0.00 22 8 0.06 -0.01 -0.07 -0.01 0.07 -0.01 -0.12 0.05 0.09 23 8 -0.06 -0.01 0.07 -0.01 -0.07 -0.02 0.12 0.05 -0.09 16 17 18 A A A Frequencies -- 685.7149 791.5419 810.3986 Red. masses -- 10.5923 8.3393 3.4348 Frc consts -- 2.9345 3.0784 1.3291 IR Inten -- 1.7480 20.7636 3.5474 Raman Activ -- 10.3028 0.4418 5.9470 Depolar (P) -- 0.1274 0.7500 0.3475 Depolar (U) -- 0.2261 0.8571 0.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 -0.04 -0.03 0.01 -0.05 -0.02 -0.03 2 6 -0.02 -0.11 -0.01 -0.04 0.00 0.00 0.01 0.06 0.02 3 6 -0.02 0.11 -0.01 0.04 0.00 0.00 0.01 -0.06 0.02 4 6 0.05 0.00 -0.03 0.04 -0.03 -0.01 -0.05 0.02 -0.03 5 1 -0.03 0.06 -0.04 -0.07 -0.01 0.01 0.30 0.00 0.25 6 1 -0.03 -0.06 -0.04 0.06 -0.01 -0.01 0.30 0.00 0.25 7 6 0.00 -0.05 -0.05 0.12 0.35 -0.15 0.04 0.03 0.02 8 1 -0.20 0.21 0.08 0.03 0.30 -0.24 0.06 0.03 0.03 9 6 0.00 0.05 -0.05 -0.12 0.35 0.15 0.04 -0.03 0.02 10 1 -0.20 -0.21 0.08 -0.03 0.30 0.24 0.06 -0.03 0.03 11 1 -0.13 0.13 -0.05 -0.11 0.03 -0.06 0.37 -0.14 0.25 12 1 -0.13 -0.13 -0.05 0.11 0.03 0.06 0.37 0.14 0.25 13 6 -0.02 0.02 0.05 0.01 0.00 -0.01 0.03 0.01 0.00 14 1 0.00 -0.06 0.04 -0.01 0.00 -0.09 -0.03 0.09 -0.07 15 1 0.01 -0.01 0.01 -0.07 -0.01 0.05 -0.04 -0.05 0.04 16 6 -0.02 -0.02 0.05 -0.01 0.00 0.02 0.03 -0.01 0.00 17 1 0.00 0.06 0.04 0.01 0.01 0.09 -0.02 -0.09 -0.07 18 1 0.01 0.01 0.01 0.07 -0.01 -0.05 -0.04 0.05 0.04 19 6 0.03 0.36 0.06 -0.13 -0.04 0.28 -0.20 0.05 -0.19 20 6 0.03 -0.36 0.06 0.13 -0.04 -0.28 -0.20 -0.05 -0.19 21 8 -0.21 0.00 0.13 0.00 -0.03 0.00 0.04 0.00 0.14 22 8 0.10 0.39 -0.09 -0.08 -0.21 0.01 0.06 0.02 0.04 23 8 0.10 -0.39 -0.09 0.08 -0.21 -0.01 0.06 -0.02 0.04 19 20 21 A A A Frequencies -- 819.4420 847.7796 861.3174 Red. masses -- 1.4489 6.5404 3.5371 Frc consts -- 0.5732 2.7696 1.5460 IR Inten -- 131.0587 1.6570 12.2726 Raman Activ -- 7.8825 10.2390 16.5477 Depolar (P) -- 0.2206 0.7500 0.0224 Depolar (U) -- 0.3615 0.8571 0.0438 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.05 0.04 0.04 -0.02 -0.07 -0.01 0.04 2 6 -0.01 -0.04 0.01 0.02 -0.04 0.01 -0.03 -0.14 0.10 3 6 -0.01 0.04 0.01 -0.02 -0.04 -0.01 -0.03 0.14 0.10 4 6 0.04 -0.02 0.05 -0.04 0.04 0.02 -0.07 0.01 0.04 5 1 -0.31 -0.04 -0.25 -0.05 0.01 -0.11 0.05 0.11 0.21 6 1 -0.31 0.04 -0.25 0.05 0.01 0.11 0.05 -0.11 0.21 7 6 0.02 -0.02 0.03 0.14 -0.02 0.17 -0.02 -0.01 0.00 8 1 0.29 0.01 0.16 0.33 -0.03 0.25 0.10 0.03 0.09 9 6 0.02 0.02 0.03 -0.14 -0.02 -0.17 -0.02 0.01 0.00 10 1 0.29 -0.01 0.16 -0.33 -0.03 -0.25 0.10 -0.03 0.09 11 1 -0.37 0.12 -0.21 0.16 -0.07 0.04 0.07 0.11 0.40 12 1 -0.37 -0.12 -0.21 -0.16 -0.07 -0.04 0.07 -0.11 0.40 13 6 0.02 0.00 -0.04 -0.04 0.01 0.00 0.05 0.21 -0.17 14 1 -0.02 0.05 -0.10 0.00 0.04 0.16 0.08 0.21 -0.09 15 1 -0.04 -0.01 0.02 0.04 0.01 -0.08 0.06 0.17 -0.19 16 6 0.02 0.00 -0.04 0.04 0.01 0.00 0.05 -0.21 -0.17 17 1 -0.02 -0.05 -0.10 0.00 0.04 -0.16 0.09 -0.21 -0.09 18 1 -0.04 0.01 0.02 -0.04 0.01 0.08 0.06 -0.17 -0.20 19 6 -0.07 0.01 -0.06 0.33 -0.03 0.26 0.03 0.00 0.02 20 6 -0.07 -0.01 -0.06 -0.33 -0.03 -0.26 0.03 0.00 0.02 21 8 0.03 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 22 8 0.01 0.00 0.02 -0.07 0.04 -0.07 -0.01 0.00 -0.01 23 8 0.01 0.00 0.02 0.07 0.04 0.07 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 897.3152 926.2162 937.9118 Red. masses -- 1.1944 7.1283 1.7716 Frc consts -- 0.5666 3.6030 0.9182 IR Inten -- 4.4015 1.1617 0.9671 Raman Activ -- 10.1250 4.0339 16.0261 Depolar (P) -- 0.4463 0.5379 0.7500 Depolar (U) -- 0.6172 0.6995 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.08 0.05 0.02 2 6 0.01 -0.02 0.00 0.01 -0.01 0.03 0.03 -0.12 0.04 3 6 0.01 0.02 0.00 0.01 0.00 0.03 -0.02 -0.12 -0.05 4 6 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.08 0.05 -0.02 5 1 0.05 0.06 0.05 -0.19 -0.03 -0.13 -0.16 0.06 -0.14 6 1 0.05 -0.06 0.05 -0.19 0.03 -0.13 0.16 0.06 0.14 7 6 -0.01 -0.02 0.02 0.27 0.03 -0.28 -0.05 0.02 -0.01 8 1 0.24 0.02 0.16 0.15 0.14 -0.27 0.09 0.09 0.10 9 6 -0.01 0.02 0.02 0.27 -0.03 -0.28 0.05 0.02 0.02 10 1 0.24 -0.02 0.16 0.15 -0.14 -0.27 -0.09 0.09 -0.10 11 1 0.04 0.02 0.00 0.09 -0.01 0.08 0.50 -0.21 0.20 12 1 0.04 -0.02 0.00 0.08 0.01 0.07 -0.50 -0.21 -0.20 13 6 -0.07 -0.02 0.00 -0.03 0.01 -0.02 -0.04 0.04 0.01 14 1 0.15 -0.34 0.28 0.07 -0.11 0.11 -0.01 0.10 0.17 15 1 0.27 0.26 -0.21 0.11 0.14 -0.10 0.06 0.09 -0.07 16 6 -0.07 0.02 0.00 -0.03 -0.01 -0.02 0.04 0.04 -0.01 17 1 0.15 0.34 0.28 0.07 0.11 0.11 0.01 0.09 -0.18 18 1 0.27 -0.26 -0.21 0.11 -0.14 -0.10 -0.06 0.09 0.07 19 6 -0.01 0.00 -0.01 -0.01 -0.06 0.06 -0.05 0.01 0.00 20 6 -0.01 0.00 -0.01 -0.01 0.06 0.06 0.05 0.01 0.00 21 8 0.02 0.00 0.00 -0.28 0.00 0.27 0.00 0.01 0.00 22 8 0.00 0.00 0.00 -0.05 -0.09 0.03 0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.05 0.09 0.03 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 952.8623 973.9812 1009.7531 Red. masses -- 2.3833 1.2459 7.6880 Frc consts -- 1.2749 0.6964 4.6184 IR Inten -- 3.4112 21.5744 101.8395 Raman Activ -- 1.4801 23.2769 0.1480 Depolar (P) -- 0.7500 0.5500 0.7500 Depolar (U) -- 0.8571 0.7096 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.04 -0.03 0.02 -0.04 -0.01 -0.01 -0.01 2 6 0.00 -0.07 0.09 -0.02 0.01 -0.04 0.00 0.03 -0.02 3 6 0.00 -0.07 -0.09 -0.02 -0.01 -0.04 0.00 0.03 0.02 4 6 0.10 0.01 -0.04 -0.03 -0.02 -0.04 0.01 -0.01 0.01 5 1 -0.12 0.20 0.16 0.27 0.07 0.21 0.09 -0.03 0.05 6 1 0.12 0.20 -0.16 0.27 -0.07 0.21 -0.09 -0.03 -0.05 7 6 -0.01 -0.01 0.01 0.00 -0.02 -0.03 -0.14 -0.04 0.14 8 1 0.07 0.02 0.06 0.46 0.09 0.26 -0.27 0.25 0.33 9 6 0.01 -0.01 -0.01 0.00 0.02 -0.03 0.14 -0.04 -0.14 10 1 -0.07 0.02 -0.06 0.46 -0.09 0.26 0.27 0.25 -0.33 11 1 -0.22 -0.02 -0.33 -0.09 0.00 -0.07 -0.05 0.04 -0.01 12 1 0.22 -0.02 0.33 -0.09 0.00 -0.07 0.05 0.04 0.01 13 6 -0.03 0.02 0.19 0.02 0.00 0.04 0.01 -0.01 -0.01 14 1 -0.11 0.21 0.18 -0.07 0.14 -0.05 0.01 -0.02 -0.03 15 1 -0.08 0.12 0.28 -0.09 -0.16 0.06 -0.01 -0.03 0.00 16 6 0.03 0.02 -0.19 0.02 0.00 0.04 -0.01 -0.01 0.01 17 1 0.11 0.21 -0.18 -0.07 -0.14 -0.05 -0.01 -0.02 0.03 18 1 0.08 0.12 -0.28 -0.09 0.16 0.06 0.01 -0.03 0.00 19 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 -0.12 0.04 20 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 -0.12 -0.04 21 8 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 0.55 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 28 29 30 A A A Frequencies -- 1066.0990 1067.3411 1097.1842 Red. masses -- 2.6868 1.7620 2.2148 Frc consts -- 1.7992 1.1826 1.5709 IR Inten -- 7.2160 4.6969 22.3378 Raman Activ -- 10.1427 14.9366 2.8566 Depolar (P) -- 0.2237 0.7500 0.7500 Depolar (U) -- 0.3657 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 -0.08 0.02 0.03 -0.03 0.02 -0.05 0.15 2 6 -0.01 0.13 0.01 0.00 -0.07 0.02 0.01 0.11 0.02 3 6 -0.01 -0.14 0.01 0.00 -0.07 -0.02 -0.01 0.11 -0.02 4 6 0.08 -0.12 -0.08 -0.02 0.04 0.04 -0.02 -0.05 -0.15 5 1 0.11 0.13 -0.07 0.07 0.07 0.03 -0.46 -0.12 -0.26 6 1 0.11 -0.13 -0.07 -0.07 0.08 -0.03 0.46 -0.12 0.26 7 6 0.02 -0.01 0.01 0.09 0.03 -0.03 0.05 0.01 -0.01 8 1 -0.10 -0.09 -0.11 -0.41 -0.18 -0.41 -0.14 -0.10 -0.18 9 6 0.01 0.01 0.01 -0.10 0.03 0.03 -0.05 0.01 0.01 10 1 -0.09 0.09 -0.10 0.41 -0.18 0.41 0.14 -0.10 0.18 11 1 -0.43 -0.10 0.13 -0.03 -0.05 -0.13 0.18 0.06 0.19 12 1 -0.43 0.10 0.13 0.04 -0.06 0.13 -0.18 0.07 -0.19 13 6 -0.04 0.16 0.05 -0.04 0.02 -0.03 -0.02 -0.04 0.08 14 1 0.00 0.20 0.22 0.01 0.05 0.17 -0.03 -0.05 0.03 15 1 0.03 0.25 0.02 0.09 0.07 -0.14 0.00 -0.07 0.05 16 6 -0.04 -0.16 0.05 0.04 0.03 0.03 0.02 -0.04 -0.08 17 1 0.00 -0.20 0.21 -0.01 0.05 -0.17 0.04 -0.05 -0.03 18 1 0.02 -0.25 0.02 -0.09 0.07 0.14 0.00 -0.07 -0.06 19 6 -0.01 0.00 -0.02 0.06 -0.05 -0.07 0.04 -0.03 -0.04 20 6 -0.01 0.00 -0.01 -0.06 -0.05 0.07 -0.04 -0.03 0.03 21 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.04 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1116.5354 1149.1255 1161.0604 Red. masses -- 1.4137 1.5519 2.1279 Frc consts -- 1.0384 1.2074 1.6901 IR Inten -- 2.5022 0.1680 27.5051 Raman Activ -- 2.0257 0.2583 0.7445 Depolar (P) -- 0.6958 0.7499 0.7492 Depolar (U) -- 0.8206 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.09 -0.04 0.00 0.03 0.02 -0.03 2 6 -0.04 0.03 -0.07 0.01 0.06 0.01 0.02 -0.02 0.02 3 6 -0.04 -0.03 -0.07 -0.01 0.06 0.00 -0.02 -0.02 -0.02 4 6 0.05 0.01 0.04 0.09 -0.04 0.00 -0.03 0.02 0.03 5 1 -0.23 -0.14 -0.27 0.30 0.03 0.34 -0.02 -0.03 -0.11 6 1 -0.23 0.14 -0.27 -0.30 0.03 -0.34 0.02 -0.03 0.11 7 6 -0.03 0.02 -0.01 0.01 0.02 -0.04 0.03 0.04 -0.10 8 1 0.14 0.22 0.21 0.23 0.00 0.03 0.57 -0.06 0.03 9 6 -0.02 -0.02 -0.01 -0.01 0.02 0.04 -0.03 0.04 0.10 10 1 0.14 -0.22 0.21 -0.23 0.00 -0.03 -0.57 -0.07 -0.03 11 1 0.39 -0.11 0.15 0.28 0.00 0.20 0.01 -0.02 -0.04 12 1 0.39 0.11 0.15 -0.28 0.00 -0.20 -0.01 -0.02 0.04 13 6 -0.02 0.06 0.03 -0.08 -0.02 0.02 0.09 0.01 0.00 14 1 -0.03 0.15 0.11 0.00 -0.07 0.21 -0.02 0.09 -0.23 15 1 0.01 -0.01 -0.03 0.12 0.01 -0.16 -0.13 -0.05 0.18 16 6 -0.02 -0.06 0.03 0.08 -0.02 -0.02 -0.09 0.01 0.00 17 1 -0.03 -0.15 0.11 0.00 -0.07 -0.21 0.02 0.09 0.23 18 1 0.01 0.01 -0.03 -0.12 0.01 0.16 0.13 -0.05 -0.18 19 6 0.00 0.01 0.02 0.02 -0.02 -0.03 0.08 -0.07 -0.10 20 6 0.00 -0.01 0.02 -0.02 -0.02 0.03 -0.08 -0.08 0.10 21 8 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.07 0.00 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 1166.1432 1182.1816 1189.0903 Red. masses -- 1.5252 1.5737 1.6782 Frc consts -- 1.2220 1.2958 1.3981 IR Inten -- 27.6697 15.3963 2.5935 Raman Activ -- 29.1207 1.6045 8.9213 Depolar (P) -- 0.2225 0.7500 0.4806 Depolar (U) -- 0.3640 0.8571 0.6492 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.03 -0.03 -0.01 -0.05 0.06 0.10 -0.01 2 6 -0.02 0.01 0.05 0.07 0.01 0.07 -0.07 0.00 0.02 3 6 -0.02 -0.01 0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 4 6 0.02 -0.04 -0.03 0.03 -0.02 0.05 0.06 -0.10 -0.01 5 1 0.01 0.14 0.03 0.19 0.02 0.14 -0.19 0.33 -0.04 6 1 0.01 -0.14 0.03 -0.20 0.02 -0.14 -0.18 -0.33 -0.04 7 6 0.02 0.08 -0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 8 1 -0.20 0.54 0.24 -0.28 -0.04 -0.12 0.14 -0.24 -0.09 9 6 0.02 -0.08 -0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 10 1 -0.20 -0.54 0.24 0.28 -0.04 0.12 0.13 0.24 -0.09 11 1 -0.16 -0.01 0.14 0.34 -0.07 0.20 0.13 -0.07 0.38 12 1 -0.16 0.01 0.14 -0.34 -0.07 -0.19 0.14 0.07 0.38 13 6 0.01 -0.05 -0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 14 1 0.01 -0.10 -0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.04 15 1 -0.02 -0.02 0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 16 6 0.01 0.05 -0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 17 1 0.01 0.10 -0.08 0.04 0.11 0.24 -0.01 0.04 -0.05 18 1 -0.02 0.02 0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 19 6 -0.04 0.02 0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 20 6 -0.04 -0.02 0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 21 8 0.04 0.00 -0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 22 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 23 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1294.4311 1303.3275 1317.4936 Red. masses -- 1.2201 2.0986 1.5840 Frc consts -- 1.2045 2.1003 1.6200 IR Inten -- 1.1538 221.6851 114.4307 Raman Activ -- 9.8109 61.1956 10.7918 Depolar (P) -- 0.7499 0.2228 0.2194 Depolar (U) -- 0.8571 0.3644 0.3598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.02 0.03 -0.05 -0.02 0.00 0.02 0.00 2 6 0.05 -0.04 -0.05 -0.02 0.02 0.03 0.02 0.00 0.01 3 6 -0.05 -0.04 0.05 -0.02 -0.02 0.03 0.02 0.00 0.01 4 6 0.03 0.04 -0.02 0.03 0.05 -0.02 0.00 -0.02 0.00 5 1 -0.17 0.35 0.14 0.17 -0.41 -0.17 -0.15 0.34 0.13 6 1 0.17 0.35 -0.14 0.17 0.41 -0.17 -0.15 -0.34 0.13 7 6 0.00 0.00 0.00 -0.07 0.05 0.02 -0.02 0.03 0.03 8 1 0.01 -0.02 -0.02 0.04 0.10 0.11 -0.15 0.21 0.11 9 6 0.00 0.00 0.00 -0.07 -0.05 0.02 -0.02 -0.03 0.03 10 1 -0.01 -0.02 0.02 0.04 -0.10 0.11 -0.15 -0.21 0.11 11 1 -0.29 -0.06 0.47 -0.20 -0.03 0.32 0.16 0.03 -0.34 12 1 0.29 -0.06 -0.47 -0.19 0.03 0.31 0.16 -0.02 -0.34 13 6 0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 14 1 0.01 -0.03 -0.03 0.04 -0.19 -0.14 -0.05 0.25 0.17 15 1 -0.01 -0.09 -0.02 -0.02 0.05 0.05 0.04 0.04 -0.04 16 6 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.01 17 1 -0.01 -0.03 0.03 0.04 0.19 -0.14 -0.05 -0.25 0.17 18 1 0.01 -0.09 0.02 -0.02 -0.06 0.05 0.04 -0.04 -0.04 19 6 0.01 0.00 0.00 0.12 -0.06 -0.10 0.08 -0.05 -0.09 20 6 -0.01 0.00 0.00 0.12 0.06 -0.10 0.08 0.05 -0.09 21 8 0.00 0.01 0.00 -0.08 0.00 0.07 -0.05 0.00 0.05 22 8 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.01 0.01 23 8 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.01 0.01 40 41 42 A A A Frequencies -- 1380.0368 1407.6837 1419.9612 Red. masses -- 1.1121 1.8128 1.0864 Frc consts -- 1.2479 2.1164 1.2907 IR Inten -- 4.9776 21.8316 1.5959 Raman Activ -- 8.5830 31.5617 3.9265 Depolar (P) -- 0.5581 0.2895 0.7499 Depolar (U) -- 0.7164 0.4491 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.05 -0.07 -0.06 0.00 0.00 0.01 2 6 -0.04 0.01 -0.02 -0.05 0.00 0.09 -0.03 0.00 -0.02 3 6 -0.04 -0.01 -0.02 -0.05 0.00 0.09 0.03 0.00 0.02 4 6 0.00 -0.01 0.01 0.05 0.07 -0.06 0.00 0.00 -0.01 5 1 -0.08 0.17 0.06 0.07 -0.11 -0.07 0.02 -0.04 0.00 6 1 -0.08 -0.17 0.06 0.07 0.11 -0.07 -0.02 -0.04 0.01 7 6 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 0.00 -0.01 8 1 0.08 -0.04 -0.01 0.17 -0.12 -0.06 -0.01 0.04 0.02 9 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.01 10 1 0.08 0.04 -0.01 0.17 0.12 -0.06 0.01 0.04 -0.02 11 1 0.13 -0.03 -0.08 0.04 0.00 -0.05 -0.01 0.01 -0.01 12 1 0.13 0.03 -0.08 0.04 0.00 -0.05 0.01 0.01 0.02 13 6 0.04 0.01 0.01 0.01 -0.09 -0.06 0.05 -0.01 0.00 14 1 0.07 -0.23 -0.22 -0.10 0.43 0.30 -0.09 0.47 0.19 15 1 -0.13 0.42 0.35 -0.04 0.28 0.16 0.06 -0.42 -0.20 16 6 0.04 -0.01 0.01 0.01 0.09 -0.06 -0.05 -0.01 0.00 17 1 0.07 0.23 -0.22 -0.09 -0.42 0.29 0.09 0.48 -0.19 18 1 -0.13 -0.42 0.35 -0.04 -0.29 0.17 -0.06 -0.42 0.20 19 6 0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 20 6 0.01 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.3281 1515.0289 1529.0504 Red. masses -- 1.5287 1.3794 1.4032 Frc consts -- 1.9340 1.8654 1.9330 IR Inten -- 4.8777 7.4914 1.1163 Raman Activ -- 1.6421 0.3273 0.3159 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 -0.06 0.00 2 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 -0.09 3 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 0.09 4 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 -0.06 0.00 5 1 -0.02 0.03 0.00 0.02 -0.08 -0.02 -0.23 0.42 0.16 6 1 0.02 0.03 0.00 -0.02 -0.08 0.02 0.23 0.42 -0.16 7 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.58 0.28 0.00 0.01 0.01 0.01 0.00 0.00 9 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.23 0.58 -0.28 0.00 0.01 -0.01 -0.01 0.00 0.00 11 1 0.01 0.00 0.02 -0.05 0.02 0.11 0.27 0.03 -0.38 12 1 -0.01 0.00 -0.02 0.05 0.02 -0.11 -0.27 0.03 0.38 13 6 0.00 0.00 0.00 0.01 -0.09 -0.08 0.02 0.00 -0.04 14 1 0.01 -0.05 -0.02 -0.07 0.36 0.23 0.01 0.06 0.02 15 1 -0.01 0.02 0.02 -0.06 0.46 0.24 -0.03 0.04 0.03 16 6 0.00 0.00 0.00 -0.01 -0.09 0.08 -0.02 0.00 0.04 17 1 -0.01 -0.05 0.02 0.07 0.36 -0.23 -0.01 0.06 -0.02 18 1 0.01 0.02 -0.02 0.06 0.46 -0.24 0.03 0.04 -0.02 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 -0.01 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 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5726 1600.9498 1655.5996 Red. masses -- 2.3418 1.7027 3.6735 Frc consts -- 3.2959 2.5713 5.9325 IR Inten -- 31.2635 4.0498 7.2620 Raman Activ -- 92.7634 5.2961 5.9553 Depolar (P) -- 0.2792 0.4921 0.7427 Depolar (U) -- 0.4366 0.6596 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.02 0.02 0.09 -0.03 -0.08 0.22 0.05 2 6 0.00 0.06 0.06 -0.08 0.00 0.11 0.05 -0.09 -0.05 3 6 0.00 -0.06 0.06 -0.08 0.00 0.11 0.05 0.09 -0.05 4 6 0.03 0.08 -0.02 0.02 -0.09 -0.03 -0.07 -0.22 0.05 5 1 -0.12 0.19 0.06 0.21 -0.26 -0.17 0.19 -0.28 -0.12 6 1 -0.11 -0.19 0.06 0.20 0.26 -0.16 0.18 0.28 -0.12 7 6 -0.05 0.19 0.00 0.01 -0.05 0.00 -0.01 0.21 0.02 8 1 0.30 -0.16 -0.17 -0.05 0.02 0.04 0.13 -0.10 -0.21 9 6 -0.05 -0.19 0.00 0.01 0.05 0.00 -0.01 -0.21 0.02 10 1 0.30 0.16 -0.17 -0.05 -0.02 0.04 0.13 0.10 -0.21 11 1 -0.02 -0.03 -0.22 0.31 0.00 -0.42 0.07 0.09 0.00 12 1 -0.02 0.03 -0.22 0.31 0.00 -0.42 0.07 -0.10 0.00 13 6 -0.01 0.07 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 14 1 0.07 -0.21 -0.10 0.06 -0.15 -0.10 -0.15 0.22 -0.09 15 1 0.02 -0.31 -0.19 -0.01 -0.13 -0.07 0.17 0.23 -0.04 16 6 -0.01 -0.07 0.00 0.01 -0.04 -0.01 -0.01 0.05 0.02 17 1 0.07 0.21 -0.10 0.06 0.15 -0.10 -0.15 -0.22 -0.10 18 1 0.02 0.31 -0.19 -0.01 0.13 -0.07 0.17 -0.24 -0.05 19 6 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 20 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 23 8 0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 49 50 51 A A A Frequencies -- 1669.4330 1702.8509 1725.4197 Red. masses -- 1.1675 1.1372 2.6419 Frc consts -- 1.9172 1.9428 4.6340 IR Inten -- 17.4402 6.2458 14.2278 Raman Activ -- 14.0487 19.3622 12.3620 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 2 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 3 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 4 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 5 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 6 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 -0.10 -0.42 0.04 7 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 10 1 0.00 0.00 0.01 0.01 0.01 -0.03 0.02 0.01 0.01 11 1 0.03 -0.02 -0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 12 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 13 6 0.01 0.04 -0.04 0.01 0.02 -0.05 0.01 0.00 0.00 14 1 0.23 -0.20 0.40 0.21 -0.16 0.44 -0.09 0.03 -0.32 15 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 16 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 17 1 -0.22 -0.19 -0.40 0.21 0.16 0.44 0.09 0.03 0.32 18 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 -0.18 0.09 0.15 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 52 53 54 A A A Frequencies -- 1980.5476 2064.3939 3206.8418 Red. masses -- 12.7056 12.3335 1.0742 Frc consts -- 29.3639 30.9686 6.5087 IR Inten -- 638.0013 229.8644 9.0461 Raman Activ -- 34.3129 96.3822 54.1595 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.02 -0.06 -0.02 -0.03 0.04 0.02 0.00 0.00 0.00 8 1 -0.05 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 9 6 -0.02 -0.05 0.02 -0.03 -0.04 0.02 0.00 0.00 0.00 10 1 0.05 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 11 1 0.04 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 12 1 -0.04 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 14 1 0.01 0.03 0.04 -0.01 0.04 0.02 0.10 0.03 -0.01 15 1 -0.02 -0.01 0.03 0.00 0.01 0.01 -0.48 0.21 -0.46 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 17 1 -0.01 0.03 -0.04 -0.01 -0.04 0.02 -0.10 0.03 0.01 18 1 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.48 0.21 0.47 19 6 0.22 0.51 -0.16 0.19 0.54 -0.14 0.00 0.00 0.00 20 6 -0.22 0.51 0.16 0.19 -0.54 -0.14 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 8 -0.13 -0.34 0.09 -0.11 -0.32 0.08 0.00 0.00 0.00 23 8 0.13 -0.34 -0.09 -0.11 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0454 3290.0079 3304.6441 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5742 6.9400 7.0224 IR Inten -- 20.7270 3.3035 7.8934 Raman Activ -- 182.1447 18.4235 38.7167 Depolar (P) -- 0.1831 0.7500 0.5742 Depolar (U) -- 0.3095 0.8571 0.7295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 12 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 13 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 14 1 -0.15 -0.05 0.03 0.62 0.25 -0.19 0.61 0.25 -0.19 15 1 0.47 -0.20 0.46 0.05 -0.03 0.06 0.09 -0.05 0.10 16 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 17 1 -0.15 0.05 0.03 -0.63 0.25 0.19 0.61 -0.24 -0.19 18 1 0.47 0.20 0.46 -0.05 -0.03 -0.06 0.09 0.05 0.10 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 -- 3339.3718 3350.3995 3362.7857 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1326 7.1942 7.2866 IR Inten -- 1.1719 4.1172 10.0520 Raman Activ -- 49.0017 88.7164 19.6498 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 -0.02 -0.01 0.02 2 6 0.00 -0.03 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 3 6 0.00 -0.03 0.00 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 4 6 -0.03 0.03 0.04 -0.02 0.02 0.03 0.02 -0.01 -0.02 5 1 -0.33 -0.31 0.44 0.23 0.22 -0.31 0.17 0.15 -0.23 6 1 0.33 -0.30 -0.44 0.23 -0.22 -0.31 -0.17 0.16 0.23 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 0.01 0.00 -0.01 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 11 1 0.04 0.32 0.04 0.07 0.54 0.06 0.08 0.61 0.07 12 1 -0.04 0.32 -0.04 0.07 -0.53 0.06 -0.08 0.62 -0.07 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.04 0.02 -0.01 0.03 0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 0.04 -0.02 -0.01 -0.03 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 3372.9987 3469.9726 3487.5840 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3630 7.7392 7.8859 IR Inten -- 13.0444 0.1230 1.2514 Raman Activ -- 212.4081 42.8379 73.3541 Depolar (P) -- 0.1480 0.7499 0.1017 Depolar (U) -- 0.2579 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 0.22 0.41 -0.52 -0.22 -0.42 0.52 9 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 -0.22 0.42 0.53 -0.22 0.42 0.52 11 1 0.06 0.44 0.05 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.06 -0.44 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 1501.127542003.278502628.65733 X 1.00000 -0.00004 -0.00151 Y 0.00004 1.00000 -0.00004 Z 0.00151 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20226 0.90089 0.68656 1 imaginary frequencies ignored. Zero-point vibrational energy 513159.9 (Joules/Mol) 122.64815 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.83 189.12 223.06 277.19 331.15 (Kelvin) 378.69 381.52 580.19 627.57 696.08 846.15 891.17 914.02 933.63 986.59 1138.85 1165.98 1178.99 1219.76 1239.24 1291.03 1332.62 1349.44 1370.95 1401.34 1452.81 1533.88 1535.66 1578.60 1606.44 1653.33 1670.50 1677.82 1700.89 1710.83 1862.40 1875.20 1895.58 1985.56 2025.34 2043.00 2108.28 2179.79 2199.96 2223.73 2303.41 2382.04 2401.94 2450.02 2482.49 2849.56 2970.20 4613.92 4644.43 4733.58 4754.64 4804.61 4820.47 4838.29 4852.99 4992.51 5017.85 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204913 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159899 Sum of electronic and zero-point Energies= -605.408139 Sum of electronic and thermal Energies= -605.398678 Sum of electronic and thermal Enthalpies= -605.397734 Sum of electronic and thermal Free Energies= -605.443692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.585 37.054 96.726 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.840 Vibration 1 0.595 1.980 5.149 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.610 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282898D-73 -73.548371 -169.351382 Total V=0 0.225549D+17 16.353241 37.654728 Vib (Bot) 0.300968D-87 -87.521479 -201.525654 Vib (Bot) 1 0.489265D+01 0.689544 1.587733 Vib (Bot) 2 0.155035D+01 0.190431 0.438483 Vib (Bot) 3 0.130597D+01 0.115933 0.266945 Vib (Bot) 4 0.103783D+01 0.016127 0.037133 Vib (Bot) 5 0.855695D+00 -0.067681 -0.155842 Vib (Bot) 6 0.736789D+00 -0.132657 -0.305453 Vib (Bot) 7 0.730593D+00 -0.136324 -0.313898 Vib (Bot) 8 0.440942D+00 -0.355618 -0.818841 Vib (Bot) 9 0.397525D+00 -0.400635 -0.922496 Vib (Bot) 10 0.344567D+00 -0.462726 -1.065466 Vib (Bot) 11 0.257000D+00 -0.590067 -1.358678 Vib (Bot) 12 0.236255D+00 -0.626619 -1.442844 Vib (V=0) 0.239956D+03 2.380132 5.480457 Vib (V=0) 1 0.541813D+01 0.733849 1.689751 Vib (V=0) 2 0.212899D+01 0.328173 0.755646 Vib (V=0) 3 0.189841D+01 0.278390 0.641017 Vib (V=0) 4 0.165200D+01 0.218009 0.501984 Vib (V=0) 5 0.149107D+01 0.173497 0.399492 Vib (V=0) 6 0.139043D+01 0.143148 0.329610 Vib (V=0) 7 0.138531D+01 0.141546 0.325921 Vib (V=0) 8 0.116666D+01 0.066943 0.154141 Vib (V=0) 9 0.113877D+01 0.056436 0.129948 Vib (V=0) 10 0.110723D+01 0.044237 0.101860 Vib (V=0) 11 0.106218D+01 0.026199 0.060326 Vib (V=0) 12 0.105301D+01 0.022431 0.051650 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100645D+07 6.002793 13.821941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053704 0.000024133 -0.000019898 2 6 0.000044640 0.000010058 0.000022009 3 6 0.000091259 0.000118490 0.000002964 4 6 -0.000069418 -0.000193793 -0.000041999 5 1 -0.000017209 0.000020745 0.000006050 6 1 -0.000003602 0.000018107 0.000001849 7 6 0.000034378 -0.000076885 -0.000002656 8 1 -0.000038348 0.000009238 -0.000022045 9 6 -0.000026432 0.000030782 0.000033355 10 1 0.000017090 0.000002368 0.000002575 11 1 0.000002550 0.000000351 0.000016854 12 1 0.000009943 -0.000006370 -0.000001456 13 6 0.000010100 -0.000005990 -0.000014564 14 1 0.000008456 0.000005361 -0.000000261 15 1 -0.000003121 0.000006408 -0.000002500 16 6 0.000013332 0.000007617 0.000000931 17 1 -0.000006952 -0.000003091 -0.000000586 18 1 -0.000000770 0.000003347 -0.000005599 19 6 -0.000063906 -0.000033386 -0.000010519 20 6 0.000038442 0.000000585 -0.000002452 21 8 0.000004937 -0.000019685 0.000012872 22 8 0.000043994 0.000004046 0.000007746 23 8 -0.000035657 0.000077564 0.000017330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193793 RMS 0.000038920 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146202 RMS 0.000019175 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04833 0.00111 0.00397 0.00892 0.01113 Eigenvalues --- 0.01581 0.01661 0.01812 0.02106 0.02108 Eigenvalues --- 0.02471 0.02958 0.03112 0.03756 0.03810 Eigenvalues --- 0.03976 0.04601 0.04733 0.05002 0.05063 Eigenvalues --- 0.05289 0.05475 0.05928 0.06104 0.06960 Eigenvalues --- 0.07803 0.08421 0.08812 0.09750 0.10423 Eigenvalues --- 0.11697 0.13028 0.13948 0.14138 0.14209 Eigenvalues --- 0.16249 0.16874 0.20952 0.21842 0.25181 Eigenvalues --- 0.25994 0.26955 0.27805 0.29436 0.30150 Eigenvalues --- 0.35579 0.36389 0.36501 0.36935 0.37995 Eigenvalues --- 0.38569 0.38885 0.39663 0.39749 0.39781 Eigenvalues --- 0.39806 0.42455 0.42632 0.47430 0.48273 Eigenvalues --- 0.51403 1.01937 1.03412 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 R2 1 0.57149 0.57134 0.13652 -0.13640 0.13078 R13 D3 D33 D20 D46 1 -0.12986 -0.12668 0.12667 0.11904 -0.11898 Angle between quadratic step and forces= 80.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078538 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 0.00007 0.00000 -0.00002 -0.00002 2.58899 R2 2.64112 -0.00005 0.00000 -0.00005 -0.00005 2.64107 R3 2.02798 -0.00001 0.00000 -0.00002 -0.00002 2.02796 R4 4.27062 -0.00001 0.00000 0.00153 0.00153 4.27216 R5 2.02951 0.00001 0.00000 0.00002 0.00002 2.02953 R6 2.87020 0.00001 0.00000 -0.00004 -0.00004 2.87016 R7 2.58874 0.00015 0.00000 0.00025 0.00025 2.58899 R8 4.27248 -0.00004 0.00000 -0.00033 -0.00033 4.27215 R9 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R10 2.87013 -0.00001 0.00000 0.00003 0.00003 2.87016 R11 2.02794 0.00001 0.00000 0.00001 0.00001 2.02796 R12 2.00935 0.00002 0.00000 0.00002 0.00002 2.00937 R13 2.59483 0.00003 0.00000 0.00001 0.00001 2.59484 R14 2.79949 0.00002 0.00000 0.00002 0.00002 2.79951 R15 2.00939 -0.00001 0.00000 -0.00003 -0.00003 2.00937 R16 2.79958 -0.00002 0.00000 -0.00007 -0.00007 2.79951 R17 2.03897 0.00001 0.00000 0.00000 0.00000 2.03897 R18 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R19 2.94578 0.00000 0.00000 -0.00003 -0.00003 2.94575 R20 2.03899 -0.00001 0.00000 -0.00002 -0.00002 2.03897 R21 2.04993 -0.00001 0.00000 0.00000 0.00000 2.04993 R22 2.63720 -0.00001 0.00000 -0.00005 -0.00005 2.63715 R23 2.25098 0.00001 0.00000 0.00000 0.00000 2.25098 R24 2.63723 -0.00004 0.00000 -0.00008 -0.00008 2.63715 R25 2.25104 -0.00008 0.00000 -0.00006 -0.00006 2.25098 A1 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A2 2.09564 0.00003 0.00000 0.00020 0.00020 2.09583 A3 2.08366 -0.00002 0.00000 -0.00014 -0.00014 2.08352 A4 1.64401 0.00001 0.00000 -0.00009 -0.00009 1.64393 A5 2.09537 0.00000 0.00000 0.00007 0.00007 2.09544 A6 2.08739 0.00001 0.00000 0.00006 0.00006 2.08745 A7 1.71387 0.00000 0.00000 -0.00001 -0.00001 1.71387 A8 1.72145 -0.00002 0.00000 -0.00027 -0.00027 1.72118 A9 2.02426 0.00000 0.00000 0.00002 0.00002 2.02428 A10 1.64400 0.00001 0.00000 -0.00008 -0.00008 1.64392 A11 2.09543 0.00001 0.00000 0.00001 0.00001 2.09544 A12 2.08740 0.00000 0.00000 0.00006 0.00006 2.08745 A13 1.71375 0.00001 0.00000 0.00012 0.00012 1.71387 A14 1.72114 -0.00001 0.00000 0.00004 0.00004 1.72118 A15 2.02438 -0.00001 0.00000 -0.00010 -0.00010 2.02428 A16 2.07673 -0.00001 0.00000 0.00005 0.00005 2.07678 A17 2.08336 0.00002 0.00000 0.00016 0.00016 2.08352 A18 2.09604 -0.00001 0.00000 -0.00020 -0.00020 2.09583 A19 1.57966 0.00001 0.00000 -0.00034 -0.00034 1.57932 A20 1.87473 0.00000 0.00000 -0.00016 -0.00016 1.87457 A21 1.68122 0.00000 0.00000 -0.00006 -0.00006 1.68117 A22 2.20970 -0.00001 0.00000 -0.00019 -0.00019 2.20951 A23 2.08912 0.00003 0.00000 0.00058 0.00058 2.08969 A24 1.88514 -0.00002 0.00000 -0.00008 -0.00008 1.88507 A25 1.87446 0.00001 0.00000 0.00011 0.00011 1.87457 A26 1.57891 0.00001 0.00000 0.00041 0.00041 1.57932 A27 1.68166 -0.00002 0.00000 -0.00050 -0.00050 1.68117 A28 2.20953 0.00000 0.00000 -0.00002 -0.00002 2.20951 A29 1.88501 0.00000 0.00000 0.00005 0.00005 1.88507 A30 2.08978 0.00000 0.00000 -0.00009 -0.00009 2.08969 A31 1.94431 0.00000 0.00000 0.00013 0.00013 1.94444 A32 1.84987 0.00000 0.00000 -0.00008 -0.00008 1.84978 A33 1.96500 0.00000 0.00000 0.00004 0.00004 1.96504 A34 1.85458 0.00000 0.00000 -0.00007 -0.00007 1.85452 A35 1.94906 0.00000 0.00000 -0.00004 -0.00004 1.94903 A36 1.89407 0.00000 0.00000 0.00000 0.00000 1.89408 A37 1.96499 0.00001 0.00000 0.00005 0.00005 1.96504 A38 1.94453 0.00000 0.00000 -0.00008 -0.00008 1.94444 A39 1.84982 0.00000 0.00000 -0.00004 -0.00004 1.84978 A40 1.94894 0.00000 0.00000 0.00009 0.00009 1.94903 A41 1.89409 0.00000 0.00000 -0.00001 -0.00001 1.89408 A42 1.85452 0.00000 0.00000 0.00000 0.00000 1.85452 A43 1.86177 0.00001 0.00000 -0.00005 -0.00005 1.86172 A44 2.28797 0.00005 0.00000 0.00019 0.00019 2.28816 A45 2.13327 -0.00005 0.00000 -0.00014 -0.00014 2.13313 A46 1.86169 0.00001 0.00000 0.00003 0.00003 1.86172 A47 2.28801 0.00003 0.00000 0.00015 0.00015 2.28816 A48 2.13331 -0.00004 0.00000 -0.00018 -0.00018 2.13313 A49 1.92326 0.00000 0.00000 0.00002 0.00002 1.92328 D1 -1.17725 0.00001 0.00000 0.00002 0.00002 -1.17723 D2 -2.95719 0.00000 0.00000 0.00007 0.00007 -2.95712 D3 0.60997 -0.00001 0.00000 -0.00034 -0.00034 0.60964 D4 1.71481 0.00001 0.00000 0.00028 0.00028 1.71510 D5 -0.06513 0.00000 0.00000 0.00033 0.00033 -0.06480 D6 -2.78115 -0.00001 0.00000 -0.00008 -0.00008 -2.78123 D7 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D8 2.89369 0.00000 0.00000 0.00042 0.00042 2.89411 D9 -2.89422 -0.00001 0.00000 0.00012 0.00012 -2.89411 D10 -0.00012 -0.00001 0.00000 0.00012 0.00012 0.00000 D11 -1.23909 0.00001 0.00000 -0.00047 -0.00047 -1.23955 D12 1.01039 0.00001 0.00000 -0.00085 -0.00085 1.00954 D13 2.95032 -0.00002 0.00000 -0.00100 -0.00100 2.94933 D14 0.87615 0.00002 0.00000 -0.00041 -0.00041 0.87573 D15 3.12562 0.00001 0.00000 -0.00080 -0.00080 3.12482 D16 -1.21763 -0.00002 0.00000 -0.00095 -0.00095 -1.21857 D17 2.93572 0.00001 0.00000 -0.00046 -0.00046 2.93526 D18 -1.09799 0.00000 0.00000 -0.00085 -0.00085 -1.09884 D19 0.84195 -0.00003 0.00000 -0.00099 -0.00099 0.84095 D20 -0.57301 0.00000 0.00000 -0.00033 -0.00033 -0.57334 D21 -2.77814 0.00000 0.00000 -0.00042 -0.00042 -2.77855 D22 1.49514 0.00000 0.00000 -0.00035 -0.00035 1.49479 D23 1.16997 0.00000 0.00000 -0.00058 -0.00058 1.16938 D24 -1.03516 0.00000 0.00000 -0.00067 -0.00067 -1.03583 D25 -3.04507 0.00000 0.00000 -0.00060 -0.00060 -3.04567 D26 2.97738 -0.00001 0.00000 -0.00073 -0.00073 2.97665 D27 0.77225 -0.00001 0.00000 -0.00082 -0.00082 0.77144 D28 -1.23766 -0.00001 0.00000 -0.00075 -0.00075 -1.23840 D29 1.17706 -0.00001 0.00000 0.00016 0.00016 1.17723 D30 -1.71521 -0.00001 0.00000 0.00011 0.00011 -1.71509 D31 2.95687 0.00001 0.00000 0.00026 0.00026 2.95712 D32 0.06459 0.00000 0.00000 0.00021 0.00021 0.06480 D33 -0.60979 0.00001 0.00000 0.00016 0.00016 -0.60964 D34 2.78112 0.00000 0.00000 0.00010 0.00011 2.78123 D35 -1.00867 0.00000 0.00000 -0.00087 -0.00087 -1.00954 D36 1.24025 0.00001 0.00000 -0.00070 -0.00070 1.23955 D37 -2.94856 0.00001 0.00000 -0.00077 -0.00077 -2.94933 D38 -3.12394 -0.00001 0.00000 -0.00089 -0.00089 -3.12483 D39 -0.87502 0.00000 0.00000 -0.00072 -0.00072 -0.87574 D40 1.21935 0.00000 0.00000 -0.00079 -0.00079 1.21856 D41 1.09965 0.00000 0.00000 -0.00083 -0.00083 1.09883 D42 -2.93461 0.00000 0.00000 -0.00065 -0.00065 -2.93527 D43 -0.84024 0.00001 0.00000 -0.00072 -0.00072 -0.84096 D44 2.77924 0.00000 0.00000 -0.00069 -0.00069 2.77855 D45 -1.49404 -0.00001 0.00000 -0.00076 -0.00076 -1.49480 D46 0.57411 -0.00001 0.00000 -0.00078 -0.00078 0.57333 D47 1.03646 0.00000 0.00000 -0.00064 -0.00064 1.03582 D48 3.04637 -0.00001 0.00000 -0.00070 -0.00070 3.04567 D49 -1.16866 -0.00001 0.00000 -0.00073 -0.00073 -1.16939 D50 -0.77067 0.00000 0.00000 -0.00077 -0.00077 -0.77144 D51 1.23923 0.00000 0.00000 -0.00083 -0.00083 1.23840 D52 -2.97580 -0.00001 0.00000 -0.00086 -0.00086 -2.97666 D53 -0.00102 0.00000 0.00000 0.00102 0.00102 0.00001 D54 -1.81757 -0.00001 0.00000 0.00039 0.00039 -1.81718 D55 1.79543 -0.00001 0.00000 0.00053 0.00053 1.79597 D56 1.81686 0.00001 0.00000 0.00033 0.00033 1.81719 D57 0.00030 -0.00001 0.00000 -0.00030 -0.00030 0.00000 D58 -2.66988 -0.00001 0.00000 -0.00016 -0.00016 -2.67004 D59 -1.79714 0.00002 0.00000 0.00118 0.00118 -1.79596 D60 2.66949 0.00000 0.00000 0.00055 0.00055 2.67004 D61 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D62 -1.86029 0.00001 0.00000 -0.00027 -0.00027 -1.86056 D63 1.26133 0.00000 0.00000 -0.00049 -0.00049 1.26085 D64 2.77853 0.00000 0.00000 0.00007 0.00007 2.77860 D65 -0.38304 -0.00001 0.00000 -0.00014 -0.00014 -0.38318 D66 0.07094 0.00000 0.00000 -0.00048 -0.00048 0.07046 D67 -3.09063 -0.00001 0.00000 -0.00070 -0.00070 -3.09132 D68 1.86127 0.00000 0.00000 -0.00071 -0.00071 1.86055 D69 -1.26005 0.00000 0.00000 -0.00080 -0.00080 -1.26085 D70 -0.06980 0.00000 0.00000 -0.00066 -0.00066 -0.07046 D71 3.09206 0.00000 0.00000 -0.00075 -0.00075 3.09132 D72 -2.77806 0.00000 0.00000 -0.00054 -0.00054 -2.77860 D73 0.38381 0.00000 0.00000 -0.00063 -0.00063 0.38318 D74 -0.00076 0.00000 0.00000 0.00076 0.00076 0.00000 D75 2.20199 0.00000 0.00000 0.00076 0.00076 2.20275 D76 -2.04277 0.00000 0.00000 0.00079 0.00079 -2.04197 D77 -2.20333 0.00000 0.00000 0.00059 0.00059 -2.20274 D78 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D79 2.03785 0.00000 0.00000 0.00062 0.00062 2.03847 D80 2.04129 0.00000 0.00000 0.00069 0.00069 2.04198 D81 -2.03914 0.00000 0.00000 0.00068 0.00068 -2.03846 D82 -0.00071 0.00000 0.00000 0.00072 0.00072 0.00000 D83 0.11693 0.00001 0.00000 0.00035 0.00035 0.11728 D84 -3.04272 0.00001 0.00000 0.00043 0.00043 -3.04229 D85 -0.11734 0.00000 0.00000 0.00006 0.00006 -0.11728 D86 3.04205 0.00000 0.00000 0.00024 0.00024 3.04229 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003396 0.001800 NO RMS Displacement 0.000785 0.001200 YES Predicted change in Energy=-1.160382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RHF|3-21G|C10H10O3|HS3911|13-Mar-2 014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|C,-1.0760380894,0.0369540691,-0.1513485944|C ,0.238785438,-0.1615055749,0.1786079102|C,-0.7493777832,2.3784873191,0 .1588178055|C,-1.5826499485,1.3394802873,-0.1617335043|H,-1.6391402106 ,-0.7507668357,-0.6140451295|H,-2.5274563775,1.5329552299,-0.632416345 3|C,1.030436957,0.8568089273,-1.677072113|H,0.6989334747,0.0434186885, -2.2763309302|C,0.5337521753,2.136917179,-1.6869575782|H,-0.2566658775 ,2.5055333723,-2.2952506683|H,-1.0650644934,3.3917324,-0.0058352221|H, 0.6912851888,-1.1240778158,0.0299242265|C,0.3269657692,2.1795159982,1. 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:23:38 2014.